USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 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+ -145:sc= 0.22 (180deg=0) USER MOD Single : A 1 SER OG : rot 54:sc= 0.108 USER MOD Single : A 7 LYS NZ :NH3+ 144:sc= 0.161 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0645 K(o=-0.064,f=-1.2) USER MOD Single : A 15 HIS : no HD1:sc= -0.38 K(o=-0.38,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.0035 (180deg=-0.144) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.033 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.188 2.802 -5.697 1.00 0.00 N ATOM 2 CA SER A 1 -1.570 1.562 -5.245 1.00 0.00 C ATOM 3 C SER A 1 -2.104 0.369 -6.033 1.00 0.00 C ATOM 4 O SER A 1 -3.123 -0.219 -5.673 1.00 0.00 O ATOM 5 CB SER A 1 -1.825 1.355 -3.750 1.00 0.00 C ATOM 6 OG SER A 1 -3.153 1.711 -3.406 1.00 0.00 O ATOM 0 H1 SER A 1 -1.494 3.575 -5.645 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.510 2.691 -6.680 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.002 3.026 -5.090 1.00 0.00 H new ATOM 0 HA SER A 1 -0.496 1.637 -5.417 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.645 0.312 -3.488 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.123 1.955 -3.171 1.00 0.00 H new ATOM 0 HG SER A 1 -3.781 1.230 -3.984 1.00 0.00 H new ATOM 12 N GLU A 2 -1.408 0.020 -7.110 1.00 0.00 N ATOM 13 CA GLU A 2 -1.812 -1.101 -7.950 1.00 0.00 C ATOM 14 C GLU A 2 -1.212 -2.408 -7.439 1.00 0.00 C ATOM 15 O GLU A 2 -0.359 -3.009 -8.092 1.00 0.00 O ATOM 16 CB GLU A 2 -1.383 -0.863 -9.399 1.00 0.00 C ATOM 17 CG GLU A 2 -2.178 0.228 -10.097 1.00 0.00 C ATOM 18 CD GLU A 2 -1.850 1.614 -9.577 1.00 0.00 C ATOM 19 OE1 GLU A 2 -0.739 2.107 -9.864 1.00 0.00 O ATOM 20 OE2 GLU A 2 -2.703 2.205 -8.882 1.00 0.00 O ATOM 0 H GLU A 2 -0.562 0.497 -7.421 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.898 -1.179 -7.909 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.326 -0.599 -9.417 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.489 -1.793 -9.958 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.978 0.189 -11.168 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.243 0.037 -9.965 1.00 0.00 H new ATOM 27 N ASP A 3 -1.664 -2.841 -6.267 1.00 0.00 N ATOM 28 CA ASP A 3 -1.173 -4.076 -5.667 1.00 0.00 C ATOM 29 C ASP A 3 -2.304 -5.086 -5.500 1.00 0.00 C ATOM 30 O ASP A 3 -2.195 -6.233 -5.934 1.00 0.00 O ATOM 31 CB ASP A 3 -0.525 -3.788 -4.312 1.00 0.00 C ATOM 32 CG ASP A 3 0.382 -4.913 -3.853 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.406 -5.161 -4.524 1.00 0.00 O ATOM 34 OD2 ASP A 3 0.069 -5.544 -2.822 1.00 0.00 O ATOM 0 H ASP A 3 -2.370 -2.355 -5.714 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.425 -4.503 -6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.051 -2.865 -4.377 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.304 -3.626 -3.567 1.00 0.00 H new ATOM 39 N CYS A 4 -3.389 -4.652 -4.868 1.00 0.00 N ATOM 40 CA CYS A 4 -4.540 -5.518 -4.642 1.00 0.00 C ATOM 41 C CYS A 4 -5.690 -4.739 -4.010 1.00 0.00 C ATOM 42 O CYS A 4 -5.480 -3.697 -3.387 1.00 0.00 O ATOM 43 CB CYS A 4 -4.152 -6.694 -3.743 1.00 0.00 C ATOM 44 SG CYS A 4 -3.723 -6.217 -2.038 1.00 0.00 S ATOM 0 H CYS A 4 -3.495 -3.705 -4.503 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.870 -5.901 -5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.979 -7.403 -3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.303 -7.213 -4.188 1.00 0.00 H new ATOM 49 N ILE A 5 -6.905 -5.251 -4.174 1.00 0.00 N ATOM 50 CA ILE A 5 -8.088 -4.605 -3.619 1.00 0.00 C ATOM 51 C ILE A 5 -8.306 -5.013 -2.166 1.00 0.00 C ATOM 52 O ILE A 5 -8.379 -6.195 -1.831 1.00 0.00 O ATOM 53 CB ILE A 5 -9.350 -4.948 -4.432 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.121 -4.662 -5.917 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.544 -4.159 -3.913 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.363 -4.830 -6.764 1.00 0.00 C ATOM 0 H ILE A 5 -7.096 -6.112 -4.687 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.914 -3.530 -3.670 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.562 -6.011 -4.315 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.750 -3.643 -6.029 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.343 -5.328 -6.291 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.429 -4.412 -4.497 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.717 -4.408 -2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.342 -3.092 -4.004 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.126 -4.611 -7.805 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.723 -5.855 -6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.136 -4.145 -6.416 1.00 0.00 H new ATOM 68 N PRO A 6 -8.415 -4.011 -1.280 1.00 0.00 N ATOM 69 CA PRO A 6 -8.630 -4.240 0.152 1.00 0.00 C ATOM 70 C PRO A 6 -10.022 -4.786 0.449 1.00 0.00 C ATOM 71 O PRO A 6 -10.764 -5.155 -0.462 1.00 0.00 O ATOM 72 CB PRO A 6 -8.459 -2.847 0.763 1.00 0.00 C ATOM 73 CG PRO A 6 -8.791 -1.905 -0.342 1.00 0.00 C ATOM 74 CD PRO A 6 -8.339 -2.578 -1.609 1.00 0.00 C ATOM 0 HA PRO A 6 -7.942 -4.984 0.554 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.122 -2.705 1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.441 -2.694 1.121 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.861 -1.698 -0.370 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.285 -0.949 -0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.983 -2.324 -2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.326 -2.282 -1.882 1.00 0.00 H new ATOM 82 N LYS A 7 -10.372 -4.835 1.730 1.00 0.00 N ATOM 83 CA LYS A 7 -11.676 -5.334 2.149 1.00 0.00 C ATOM 84 C LYS A 7 -12.762 -4.290 1.908 1.00 0.00 C ATOM 85 O LYS A 7 -12.713 -3.191 2.460 1.00 0.00 O ATOM 86 CB LYS A 7 -11.646 -5.721 3.630 1.00 0.00 C ATOM 87 CG LYS A 7 -12.801 -6.612 4.049 1.00 0.00 C ATOM 88 CD LYS A 7 -12.769 -6.902 5.540 1.00 0.00 C ATOM 89 CE LYS A 7 -12.899 -5.627 6.359 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.146 -5.916 7.799 1.00 0.00 N ATOM 0 H LYS A 7 -9.770 -4.535 2.497 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.907 -6.217 1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.707 -6.232 3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.660 -4.814 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.745 -6.131 3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.759 -7.549 3.494 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.579 -7.585 5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.836 -7.405 5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.989 -5.036 6.258 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.716 -5.023 5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.656 -5.209 8.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.167 -5.876 7.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.788 -6.865 8.029 1.00 0.00 H new ATOM 104 N TRP A 8 -13.740 -4.641 1.081 1.00 0.00 N ATOM 105 CA TRP A 8 -14.838 -3.734 0.768 1.00 0.00 C ATOM 106 C TRP A 8 -14.321 -2.461 0.107 1.00 0.00 C ATOM 107 O TRP A 8 -14.322 -1.389 0.713 1.00 0.00 O ATOM 108 CB TRP A 8 -15.616 -3.384 2.038 1.00 0.00 C ATOM 109 CG TRP A 8 -15.982 -4.583 2.859 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.292 -5.830 2.396 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.078 -4.648 4.286 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.575 -6.666 3.450 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.449 -5.965 4.620 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.883 -3.722 5.315 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.632 -6.375 5.938 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -16.065 -4.131 6.622 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.435 -5.448 6.924 1.00 0.00 C ATOM 0 H TRP A 8 -13.795 -5.547 0.615 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.505 -4.239 0.069 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.019 -2.705 2.646 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.525 -2.849 1.763 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.312 -6.117 1.355 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.836 -7.649 3.373 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.595 -2.705 5.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.919 -7.389 6.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.920 -3.423 7.425 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.567 -5.737 7.956 1.00 0.00 H new ATOM 128 N LYS A 9 -13.880 -2.584 -1.140 1.00 0.00 N ATOM 129 CA LYS A 9 -13.361 -1.443 -1.885 1.00 0.00 C ATOM 130 C LYS A 9 -14.083 -1.291 -3.220 1.00 0.00 C ATOM 131 O LYS A 9 -14.058 -0.224 -3.833 1.00 0.00 O ATOM 132 CB LYS A 9 -11.858 -1.603 -2.122 1.00 0.00 C ATOM 133 CG LYS A 9 -11.095 -0.290 -2.098 1.00 0.00 C ATOM 134 CD LYS A 9 -11.228 0.407 -0.755 1.00 0.00 C ATOM 135 CE LYS A 9 -10.047 1.327 -0.485 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.139 2.591 -1.267 1.00 0.00 N ATOM 0 H LYS A 9 -13.872 -3.463 -1.657 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.536 -0.545 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.447 -2.266 -1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.700 -2.088 -3.086 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.042 -0.476 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.468 0.363 -2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.152 0.984 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.299 -0.338 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.004 1.560 0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.120 0.811 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.316 3.191 -1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.154 2.370 -2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.011 3.096 -1.009 1.00 0.00 H new ATOM 150 N GLY A 10 -14.728 -2.365 -3.665 1.00 0.00 N ATOM 151 CA GLY A 10 -15.450 -2.329 -4.924 1.00 0.00 C ATOM 152 C GLY A 10 -14.783 -3.164 -5.999 1.00 0.00 C ATOM 153 O GLY A 10 -13.630 -2.922 -6.358 1.00 0.00 O ATOM 0 H GLY A 10 -14.764 -3.260 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.467 -2.690 -4.767 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.527 -1.297 -5.266 1.00 0.00 H new ATOM 157 N CYS A 11 -15.507 -4.153 -6.512 1.00 0.00 N ATOM 158 CA CYS A 11 -14.979 -5.029 -7.551 1.00 0.00 C ATOM 159 C CYS A 11 -15.972 -5.169 -8.701 1.00 0.00 C ATOM 160 O CYS A 11 -16.194 -6.266 -9.214 1.00 0.00 O ATOM 161 CB CYS A 11 -14.657 -6.407 -6.970 1.00 0.00 C ATOM 162 SG CYS A 11 -16.097 -7.272 -6.265 1.00 0.00 S ATOM 0 H CYS A 11 -16.462 -4.368 -6.225 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.063 -4.582 -7.938 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.222 -7.027 -7.754 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.899 -6.295 -6.195 1.00 0.00 H new ATOM 167 N VAL A 12 -16.567 -4.050 -9.102 1.00 0.00 N ATOM 168 CA VAL A 12 -17.535 -4.047 -10.192 1.00 0.00 C ATOM 169 C VAL A 12 -16.882 -4.455 -11.508 1.00 0.00 C ATOM 170 O VAL A 12 -17.564 -4.838 -12.458 1.00 0.00 O ATOM 171 CB VAL A 12 -18.185 -2.661 -10.362 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.139 -2.374 -9.212 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.118 -1.582 -10.462 1.00 0.00 C ATOM 0 H VAL A 12 -16.395 -3.134 -8.688 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.306 -4.772 -9.932 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.760 -2.659 -11.288 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.589 -1.391 -9.349 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.922 -3.132 -9.191 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.590 -2.394 -8.270 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.595 -0.609 -10.582 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.515 -1.581 -9.554 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.479 -1.781 -11.322 1.00 0.00 H new ATOM 183 N ASN A 13 -15.557 -4.370 -11.556 1.00 0.00 N ATOM 184 CA ASN A 13 -14.811 -4.730 -12.756 1.00 0.00 C ATOM 185 C ASN A 13 -13.452 -5.323 -12.395 1.00 0.00 C ATOM 186 O ASN A 13 -12.554 -5.401 -13.233 1.00 0.00 O ATOM 187 CB ASN A 13 -14.622 -3.504 -13.652 1.00 0.00 C ATOM 188 CG ASN A 13 -15.871 -3.170 -14.445 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.573 -4.062 -14.923 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.153 -1.881 -14.589 1.00 0.00 N ATOM 0 H ASN A 13 -14.978 -4.055 -10.778 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.384 -5.483 -13.297 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.345 -2.647 -13.038 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.795 -3.684 -14.340 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -16.980 -1.595 -15.113 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.543 -1.176 -14.175 1.00 0.00 H new ATOM 197 N ARG A 14 -13.310 -5.741 -11.141 1.00 0.00 N ATOM 198 CA ARG A 14 -12.061 -6.326 -10.668 1.00 0.00 C ATOM 199 C ARG A 14 -12.331 -7.467 -9.691 1.00 0.00 C ATOM 200 O ARG A 14 -12.108 -7.334 -8.488 1.00 0.00 O ATOM 201 CB ARG A 14 -11.195 -5.259 -9.996 1.00 0.00 C ATOM 202 CG ARG A 14 -11.103 -3.964 -10.785 1.00 0.00 C ATOM 203 CD ARG A 14 -9.777 -3.259 -10.546 1.00 0.00 C ATOM 204 NE ARG A 14 -9.357 -2.476 -11.705 1.00 0.00 N ATOM 205 CZ ARG A 14 -8.833 -3.011 -12.803 1.00 0.00 C ATOM 206 NH1 ARG A 14 -8.667 -4.323 -12.890 1.00 0.00 N ATOM 207 NH2 ARG A 14 -8.475 -2.232 -13.816 1.00 0.00 N ATOM 0 H ARG A 14 -14.044 -5.685 -10.435 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.527 -6.727 -11.530 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.600 -5.044 -9.007 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.191 -5.657 -9.849 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.217 -4.176 -11.848 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.923 -3.305 -10.501 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.866 -2.604 -9.679 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.011 -3.998 -10.311 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.472 -1.463 -11.670 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.942 -4.924 -12.113 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.265 -4.731 -13.734 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.602 -1.222 -13.752 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.073 -2.643 -14.658 1.00 0.00 H new ATOM 221 N HIS A 15 -12.815 -8.588 -10.217 1.00 0.00 N ATOM 222 CA HIS A 15 -13.115 -9.752 -9.392 1.00 0.00 C ATOM 223 C HIS A 15 -11.833 -10.455 -8.955 1.00 0.00 C ATOM 224 O HIS A 15 -11.634 -10.725 -7.772 1.00 0.00 O ATOM 225 CB HIS A 15 -14.011 -10.728 -10.156 1.00 0.00 C ATOM 226 CG HIS A 15 -15.377 -10.187 -10.445 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.595 -8.922 -10.948 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.600 -10.748 -10.300 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.893 -8.727 -11.098 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.525 -9.821 -10.713 1.00 0.00 N ATOM 0 H HIS A 15 -13.008 -8.714 -11.211 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.641 -9.408 -8.501 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.527 -10.992 -11.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.108 -11.647 -9.578 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.810 -11.740 -9.929 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.358 -7.827 -11.472 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.536 -9.955 -10.721 1.00 0.00 H new ATOM 238 N GLY A 16 -10.967 -10.750 -9.921 1.00 0.00 N ATOM 239 CA GLY A 16 -9.716 -11.419 -9.616 1.00 0.00 C ATOM 240 C GLY A 16 -8.586 -10.443 -9.353 1.00 0.00 C ATOM 241 O GLY A 16 -7.517 -10.545 -9.954 1.00 0.00 O ATOM 0 H GLY A 16 -11.110 -10.538 -10.908 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.852 -12.057 -8.742 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.444 -12.070 -10.447 1.00 0.00 H new ATOM 245 N ASP A 17 -8.823 -9.495 -8.453 1.00 0.00 N ATOM 246 CA ASP A 17 -7.817 -8.496 -8.112 1.00 0.00 C ATOM 247 C ASP A 17 -7.822 -8.209 -6.614 1.00 0.00 C ATOM 248 O ASP A 17 -7.174 -7.271 -6.149 1.00 0.00 O ATOM 249 CB ASP A 17 -8.064 -7.204 -8.893 1.00 0.00 C ATOM 250 CG ASP A 17 -7.646 -7.317 -10.346 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.436 -7.192 -10.627 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.530 -7.531 -11.202 1.00 0.00 O ATOM 0 H ASP A 17 -9.703 -9.397 -7.946 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.839 -8.894 -8.384 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.122 -6.948 -8.841 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.516 -6.388 -8.423 1.00 0.00 H new ATOM 257 N CYS A 18 -8.559 -9.021 -5.864 1.00 0.00 N ATOM 258 CA CYS A 18 -8.651 -8.854 -4.418 1.00 0.00 C ATOM 259 C CYS A 18 -7.409 -9.407 -3.727 1.00 0.00 C ATOM 260 O CYS A 18 -6.859 -10.429 -4.138 1.00 0.00 O ATOM 261 CB CYS A 18 -9.901 -9.554 -3.882 1.00 0.00 C ATOM 262 SG CYS A 18 -11.412 -9.217 -4.843 1.00 0.00 S ATOM 0 H CYS A 18 -9.102 -9.802 -6.233 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.720 -7.788 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.724 -10.630 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.063 -9.244 -2.850 1.00 0.00 H new ATOM 267 N CYS A 19 -6.972 -8.725 -2.673 1.00 0.00 N ATOM 268 CA CYS A 19 -5.794 -9.146 -1.923 1.00 0.00 C ATOM 269 C CYS A 19 -5.903 -10.614 -1.520 1.00 0.00 C ATOM 270 O CYS A 19 -6.987 -11.196 -1.546 1.00 0.00 O ATOM 271 CB CYS A 19 -5.619 -8.275 -0.678 1.00 0.00 C ATOM 272 SG CYS A 19 -5.419 -6.500 -1.034 1.00 0.00 S ATOM 0 H CYS A 19 -7.416 -7.878 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.922 -9.028 -2.566 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.485 -8.409 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.748 -8.624 -0.123 1.00 0.00 H new ATOM 277 N GLU A 20 -4.772 -11.205 -1.148 1.00 0.00 N ATOM 278 CA GLU A 20 -4.740 -12.604 -0.740 1.00 0.00 C ATOM 279 C GLU A 20 -5.706 -12.856 0.414 1.00 0.00 C ATOM 280 O GLU A 20 -5.628 -12.207 1.456 1.00 0.00 O ATOM 281 CB GLU A 20 -3.322 -13.007 -0.331 1.00 0.00 C ATOM 282 CG GLU A 20 -3.226 -14.420 0.220 1.00 0.00 C ATOM 283 CD GLU A 20 -1.820 -14.781 0.659 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.858 -14.221 0.091 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.681 -15.623 1.570 1.00 0.00 O ATOM 0 H GLU A 20 -3.866 -10.737 -1.121 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.051 -13.211 -1.590 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.664 -12.918 -1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.957 -12.307 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.905 -14.523 1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.557 -15.126 -0.541 1.00 0.00 H new ATOM 292 N GLY A 21 -6.617 -13.805 0.219 1.00 0.00 N ATOM 293 CA GLY A 21 -7.585 -14.126 1.251 1.00 0.00 C ATOM 294 C GLY A 21 -8.907 -13.413 1.048 1.00 0.00 C ATOM 295 O GLY A 21 -9.806 -13.505 1.885 1.00 0.00 O ATOM 0 H GLY A 21 -6.702 -14.357 -0.635 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.755 -15.203 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.176 -13.856 2.225 1.00 0.00 H new ATOM 299 N LEU A 22 -9.027 -12.699 -0.066 1.00 0.00 N ATOM 300 CA LEU A 22 -10.249 -11.966 -0.376 1.00 0.00 C ATOM 301 C LEU A 22 -10.944 -12.557 -1.598 1.00 0.00 C ATOM 302 O LEU A 22 -10.338 -13.302 -2.368 1.00 0.00 O ATOM 303 CB LEU A 22 -9.933 -10.489 -0.620 1.00 0.00 C ATOM 304 CG LEU A 22 -9.262 -9.746 0.536 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.131 -8.266 0.215 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.047 -9.947 1.825 1.00 0.00 C ATOM 0 H LEU A 22 -8.293 -12.612 -0.769 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.921 -12.052 0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.288 -10.416 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.862 -9.975 -0.865 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.262 -10.156 0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.651 -7.754 1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.527 -8.141 -0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.121 -7.841 0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.556 -9.412 2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.059 -9.564 1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.089 -11.010 2.064 1.00 0.00 H new ATOM 318 N GLU A 23 -12.218 -12.218 -1.771 1.00 0.00 N ATOM 319 CA GLU A 23 -12.994 -12.715 -2.901 1.00 0.00 C ATOM 320 C GLU A 23 -14.120 -11.748 -3.255 1.00 0.00 C ATOM 321 O GLU A 23 -14.855 -11.286 -2.382 1.00 0.00 O ATOM 322 CB GLU A 23 -13.573 -14.095 -2.583 1.00 0.00 C ATOM 323 CG GLU A 23 -14.219 -14.183 -1.210 1.00 0.00 C ATOM 324 CD GLU A 23 -14.831 -15.543 -0.939 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.361 -16.534 -1.536 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.780 -15.617 -0.130 1.00 0.00 O ATOM 0 H GLU A 23 -12.734 -11.602 -1.143 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.327 -12.798 -3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.313 -14.352 -3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.778 -14.837 -2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.472 -13.966 -0.447 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.991 -13.418 -1.126 1.00 0.00 H new ATOM 333 N CYS A 24 -14.249 -11.445 -4.542 1.00 0.00 N ATOM 334 CA CYS A 24 -15.283 -10.533 -5.014 1.00 0.00 C ATOM 335 C CYS A 24 -16.670 -11.142 -4.831 1.00 0.00 C ATOM 336 O CYS A 24 -16.896 -12.307 -5.157 1.00 0.00 O ATOM 337 CB CYS A 24 -15.056 -10.189 -6.487 1.00 0.00 C ATOM 338 SG CYS A 24 -16.286 -9.038 -7.181 1.00 0.00 S ATOM 0 H CYS A 24 -13.649 -11.819 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.225 -9.620 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.063 -9.753 -6.598 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.067 -11.110 -7.070 1.00 0.00 H new ATOM 343 N TRP A 25 -17.595 -10.345 -4.308 1.00 0.00 N ATOM 344 CA TRP A 25 -18.961 -10.805 -4.082 1.00 0.00 C ATOM 345 C TRP A 25 -19.970 -9.751 -4.522 1.00 0.00 C ATOM 346 O TRP A 25 -19.805 -8.563 -4.242 1.00 0.00 O ATOM 347 CB TRP A 25 -19.169 -11.143 -2.605 1.00 0.00 C ATOM 348 CG TRP A 25 -20.541 -11.665 -2.302 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.589 -10.960 -1.784 1.00 0.00 C ATOM 350 CD2 TRP A 25 -21.012 -13.002 -2.498 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.684 -11.779 -1.645 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.356 -13.036 -2.077 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.430 -14.174 -2.989 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.124 -14.197 -2.133 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.194 -15.325 -3.043 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.529 -15.329 -2.618 1.00 0.00 C ATOM 0 H TRP A 25 -17.424 -9.378 -4.033 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.119 -11.703 -4.679 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.431 -11.885 -2.302 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.987 -10.250 -2.006 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.562 -9.913 -1.522 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.593 -11.496 -1.279 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.402 -14.180 -3.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.153 -14.203 -1.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.754 -16.237 -3.419 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.100 -16.244 -2.674 1.00 0.00 H new ATOM 367 N LYS A 26 -21.018 -10.191 -5.211 1.00 0.00 N ATOM 368 CA LYS A 26 -22.056 -9.286 -5.688 1.00 0.00 C ATOM 369 C LYS A 26 -23.251 -9.280 -4.741 1.00 0.00 C ATOM 370 O LYS A 26 -23.530 -10.276 -4.073 1.00 0.00 O ATOM 371 CB LYS A 26 -22.507 -9.690 -7.093 1.00 0.00 C ATOM 372 CG LYS A 26 -23.147 -11.067 -7.154 1.00 0.00 C ATOM 373 CD LYS A 26 -24.128 -11.175 -8.309 1.00 0.00 C ATOM 374 CE LYS A 26 -25.500 -10.641 -7.927 1.00 0.00 C ATOM 375 NZ LYS A 26 -26.215 -11.560 -6.999 1.00 0.00 N ATOM 0 H LYS A 26 -21.170 -11.170 -5.451 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.638 -8.280 -5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.218 -8.951 -7.464 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.647 -9.668 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -22.371 -11.825 -7.262 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.664 -11.271 -6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -23.746 -10.620 -9.165 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -24.215 -12.217 -8.618 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -25.391 -9.663 -7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -26.097 -10.497 -8.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -27.225 -11.313 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -26.106 -12.540 -7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -25.814 -11.470 -6.044 1.00 0.00 H new ATOM 389 N ARG A 27 -23.954 -8.154 -4.689 1.00 0.00 N ATOM 390 CA ARG A 27 -25.120 -8.020 -3.823 1.00 0.00 C ATOM 391 C ARG A 27 -26.073 -6.954 -4.355 1.00 0.00 C ATOM 392 O ARG A 27 -25.651 -6.003 -5.014 1.00 0.00 O ATOM 393 CB ARG A 27 -24.686 -7.666 -2.399 1.00 0.00 C ATOM 394 CG ARG A 27 -25.720 -8.017 -1.342 1.00 0.00 C ATOM 395 CD ARG A 27 -25.650 -9.487 -0.960 1.00 0.00 C ATOM 396 NE ARG A 27 -26.532 -10.309 -1.784 1.00 0.00 N ATOM 397 CZ ARG A 27 -26.752 -11.600 -1.562 1.00 0.00 C ATOM 398 NH1 ARG A 27 -26.159 -12.212 -0.547 1.00 0.00 N ATOM 399 NH2 ARG A 27 -27.568 -12.281 -2.356 1.00 0.00 N ATOM 0 H ARG A 27 -23.737 -7.321 -5.236 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.643 -8.976 -3.810 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.756 -8.186 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.474 -6.598 -2.348 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.560 -7.402 -0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -26.717 -7.784 -1.716 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -24.624 -9.840 -1.064 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -25.922 -9.602 0.089 1.00 0.00 H new ATOM 0 HE ARG A 27 -27.005 -9.868 -2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -25.532 -11.692 0.066 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -26.330 -13.203 -0.379 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -28.027 -11.813 -3.138 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -27.736 -13.272 -2.185 1.00 0.00 H new ATOM 413 N ARG A 28 -27.359 -7.120 -4.066 1.00 0.00 N ATOM 414 CA ARG A 28 -28.372 -6.174 -4.517 1.00 0.00 C ATOM 415 C ARG A 28 -28.404 -4.942 -3.618 1.00 0.00 C ATOM 416 O ARG A 28 -28.832 -3.866 -4.036 1.00 0.00 O ATOM 417 CB ARG A 28 -29.750 -6.839 -4.537 1.00 0.00 C ATOM 418 CG ARG A 28 -30.867 -5.913 -4.990 1.00 0.00 C ATOM 419 CD ARG A 28 -32.133 -6.688 -5.318 1.00 0.00 C ATOM 420 NE ARG A 28 -33.191 -5.818 -5.827 1.00 0.00 N ATOM 421 CZ ARG A 28 -34.291 -6.268 -6.420 1.00 0.00 C ATOM 422 NH1 ARG A 28 -34.478 -7.572 -6.576 1.00 0.00 N ATOM 423 NH2 ARG A 28 -35.208 -5.414 -6.856 1.00 0.00 N ATOM 0 H ARG A 28 -27.724 -7.901 -3.521 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.113 -5.859 -5.528 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.717 -7.705 -5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.980 -7.210 -3.538 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.077 -5.185 -4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.544 -5.353 -5.868 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.907 -7.455 -6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -32.485 -7.202 -4.424 1.00 0.00 H new ATOM 0 HE ARG A 28 -33.079 -4.810 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -33.776 -8.232 -6.240 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -35.324 -7.915 -7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -35.069 -4.411 -6.736 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -36.052 -5.761 -7.311 1.00 0.00 H new ATOM 437 N ARG A 29 -27.948 -5.107 -2.380 1.00 0.00 N ATOM 438 CA ARG A 29 -27.926 -4.009 -1.421 1.00 0.00 C ATOM 439 C ARG A 29 -26.881 -2.967 -1.811 1.00 0.00 C ATOM 440 O ARG A 29 -27.139 -1.765 -1.759 1.00 0.00 O ATOM 441 CB ARG A 29 -27.635 -4.537 -0.015 1.00 0.00 C ATOM 442 CG ARG A 29 -28.845 -5.153 0.667 1.00 0.00 C ATOM 443 CD ARG A 29 -29.612 -4.121 1.479 1.00 0.00 C ATOM 444 NE ARG A 29 -29.027 -3.922 2.803 1.00 0.00 N ATOM 445 CZ ARG A 29 -29.475 -3.028 3.677 1.00 0.00 C ATOM 446 NH1 ARG A 29 -30.507 -2.255 3.370 1.00 0.00 N ATOM 447 NH2 ARG A 29 -28.890 -2.907 4.862 1.00 0.00 N ATOM 0 H ARG A 29 -27.589 -5.990 -2.018 1.00 0.00 H new ATOM 0 HA ARG A 29 -28.907 -3.535 -1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -26.842 -5.283 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.259 -3.720 0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -29.504 -5.590 -0.083 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -28.522 -5.964 1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -29.624 -3.173 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -30.649 -4.440 1.585 1.00 0.00 H new ATOM 0 HE ARG A 29 -28.231 -4.501 3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -30.959 -2.346 2.460 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -30.849 -1.569 4.043 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -28.096 -3.501 5.102 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -29.234 -2.220 5.533 1.00 0.00 H new ATOM 461 N SER A 30 -25.700 -3.438 -2.201 1.00 0.00 N ATOM 462 CA SER A 30 -24.615 -2.548 -2.596 1.00 0.00 C ATOM 463 C SER A 30 -23.833 -3.132 -3.769 1.00 0.00 C ATOM 464 O SER A 30 -23.908 -4.329 -4.045 1.00 0.00 O ATOM 465 CB SER A 30 -23.675 -2.300 -1.415 1.00 0.00 C ATOM 466 OG SER A 30 -23.063 -3.505 -0.988 1.00 0.00 O ATOM 0 H SER A 30 -25.471 -4.431 -2.252 1.00 0.00 H new ATOM 0 HA SER A 30 -25.052 -1.600 -2.909 1.00 0.00 H new ATOM 0 HB2 SER A 30 -22.908 -1.581 -1.702 1.00 0.00 H new ATOM 0 HB3 SER A 30 -24.233 -1.859 -0.589 1.00 0.00 H new ATOM 0 HG SER A 30 -22.466 -3.319 -0.233 1.00 0.00 H new ATOM 472 N PHE A 31 -23.082 -2.277 -4.455 1.00 0.00 N ATOM 473 CA PHE A 31 -22.287 -2.706 -5.599 1.00 0.00 C ATOM 474 C PHE A 31 -21.312 -3.810 -5.200 1.00 0.00 C ATOM 475 O PHE A 31 -21.012 -3.990 -4.021 1.00 0.00 O ATOM 476 CB PHE A 31 -21.519 -1.520 -6.187 1.00 0.00 C ATOM 477 CG PHE A 31 -20.778 -0.715 -5.157 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.547 -1.138 -4.683 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.314 0.463 -4.664 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.863 -0.400 -3.735 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.634 1.206 -3.717 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.408 0.773 -3.251 1.00 0.00 C ATOM 0 H PHE A 31 -23.007 -1.283 -4.238 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.966 -3.101 -6.355 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.809 -1.888 -6.928 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.218 -0.869 -6.711 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.117 -2.055 -5.058 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.273 0.805 -5.023 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.904 -0.740 -3.373 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.061 2.124 -3.342 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.876 1.351 -2.509 1.00 0.00 H new ATOM 492 N GLU A 32 -20.822 -4.546 -6.193 1.00 0.00 N ATOM 493 CA GLU A 32 -19.882 -5.633 -5.946 1.00 0.00 C ATOM 494 C GLU A 32 -18.636 -5.123 -5.228 1.00 0.00 C ATOM 495 O GLU A 32 -18.085 -4.080 -5.583 1.00 0.00 O ATOM 496 CB GLU A 32 -19.487 -6.305 -7.262 1.00 0.00 C ATOM 497 CG GLU A 32 -20.675 -6.733 -8.108 1.00 0.00 C ATOM 498 CD GLU A 32 -21.048 -5.700 -9.154 1.00 0.00 C ATOM 499 OE1 GLU A 32 -20.401 -5.674 -10.221 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.989 -4.917 -8.904 1.00 0.00 O ATOM 0 H GLU A 32 -21.060 -4.409 -7.175 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.374 -6.366 -5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.869 -5.618 -7.840 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.873 -7.179 -7.044 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.444 -7.677 -8.601 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.532 -6.914 -7.459 1.00 0.00 H new ATOM 507 N VAL A 33 -18.197 -5.864 -4.216 1.00 0.00 N ATOM 508 CA VAL A 33 -17.016 -5.488 -3.448 1.00 0.00 C ATOM 509 C VAL A 33 -16.232 -6.719 -3.008 1.00 0.00 C ATOM 510 O VAL A 33 -16.803 -7.789 -2.794 1.00 0.00 O ATOM 511 CB VAL A 33 -17.395 -4.662 -2.205 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.892 -3.283 -2.610 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.442 -5.394 -1.379 1.00 0.00 C ATOM 0 H VAL A 33 -18.642 -6.729 -3.909 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.393 -4.879 -4.103 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.504 -4.534 -1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.155 -2.715 -1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.107 -2.759 -3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.771 -3.385 -3.247 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.698 -4.796 -0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.335 -5.555 -1.983 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.044 -6.356 -1.057 1.00 0.00 H new ATOM 523 N CYS A 34 -14.919 -6.560 -2.874 1.00 0.00 N ATOM 524 CA CYS A 34 -14.055 -7.658 -2.458 1.00 0.00 C ATOM 525 C CYS A 34 -14.278 -8.001 -0.988 1.00 0.00 C ATOM 526 O CYS A 34 -13.795 -7.303 -0.096 1.00 0.00 O ATOM 527 CB CYS A 34 -12.587 -7.294 -2.691 1.00 0.00 C ATOM 528 SG CYS A 34 -12.065 -7.385 -4.434 1.00 0.00 S ATOM 0 H CYS A 34 -14.431 -5.681 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.307 -8.533 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.412 -6.283 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.960 -7.962 -2.100 1.00 0.00 H new ATOM 533 N VAL A 35 -15.015 -9.080 -0.744 1.00 0.00 N ATOM 534 CA VAL A 35 -15.302 -9.517 0.617 1.00 0.00 C ATOM 535 C VAL A 35 -14.258 -10.514 1.107 1.00 0.00 C ATOM 536 O VAL A 35 -13.660 -11.257 0.328 1.00 0.00 O ATOM 537 CB VAL A 35 -16.697 -10.161 0.717 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.779 -9.150 0.369 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.786 -11.382 -0.187 1.00 0.00 C ATOM 0 H VAL A 35 -15.424 -9.667 -1.471 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.274 -8.628 1.247 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.855 -10.486 1.745 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.758 -9.624 0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.728 -8.309 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.628 -8.791 -0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.779 -11.825 -0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.607 -11.084 -1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.036 -12.113 0.114 1.00 0.00 H new ATOM 549 N PRO A 36 -14.031 -10.532 2.429 1.00 0.00 N ATOM 550 CA PRO A 36 -13.059 -11.434 3.052 1.00 0.00 C ATOM 551 C PRO A 36 -13.509 -12.891 3.010 1.00 0.00 C ATOM 552 O PRO A 36 -14.646 -13.210 3.357 1.00 0.00 O ATOM 553 CB PRO A 36 -12.990 -10.937 4.499 1.00 0.00 C ATOM 554 CG PRO A 36 -14.304 -10.275 4.734 1.00 0.00 C ATOM 555 CD PRO A 36 -14.707 -9.674 3.416 1.00 0.00 C ATOM 0 HA PRO A 36 -12.099 -11.418 2.535 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.832 -11.762 5.194 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.164 -10.239 4.639 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.047 -10.994 5.078 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.222 -9.508 5.504 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.789 -9.685 3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.386 -8.636 3.333 1.00 0.00 H new ATOM 563 N LYS A 37 -12.610 -13.771 2.584 1.00 0.00 N ATOM 564 CA LYS A 37 -12.913 -15.195 2.498 1.00 0.00 C ATOM 565 C LYS A 37 -13.165 -15.782 3.883 1.00 0.00 C ATOM 566 O LYS A 37 -12.428 -15.504 4.830 1.00 0.00 O ATOM 567 CB LYS A 37 -11.765 -15.942 1.816 1.00 0.00 C ATOM 568 CG LYS A 37 -11.537 -15.522 0.374 1.00 0.00 C ATOM 569 CD LYS A 37 -10.267 -16.136 -0.191 1.00 0.00 C ATOM 570 CE LYS A 37 -10.390 -17.646 -0.327 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.197 -18.242 -0.988 1.00 0.00 N ATOM 0 H LYS A 37 -11.664 -13.523 2.293 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.818 -15.313 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.848 -15.778 2.383 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.971 -17.012 1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.390 -15.825 -0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.474 -14.435 0.316 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.053 -15.698 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.425 -15.896 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.518 -18.090 0.660 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.283 -17.887 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.319 -19.272 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.089 -17.837 -1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.348 -18.034 -0.425 1.00 0.00 H new ATOM 585 N THR A 38 -14.210 -16.597 3.994 1.00 0.00 N ATOM 586 CA THR A 38 -14.558 -17.223 5.263 1.00 0.00 C ATOM 587 C THR A 38 -13.848 -18.562 5.429 1.00 0.00 C ATOM 588 O THR A 38 -13.400 -19.178 4.461 1.00 0.00 O ATOM 589 CB THR A 38 -16.078 -17.443 5.383 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.642 -17.676 4.088 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.750 -16.239 6.026 1.00 0.00 C ATOM 0 H THR A 38 -14.829 -16.838 3.220 1.00 0.00 H new ATOM 0 HA THR A 38 -14.233 -16.542 6.050 1.00 0.00 H new ATOM 0 HB THR A 38 -16.249 -18.314 6.015 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.608 -17.817 4.172 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.823 -16.418 6.100 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.339 -16.082 7.023 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.571 -15.354 5.416 1.00 0.00 H new ATOM 599 N PRO A 39 -13.742 -19.026 6.683 1.00 0.00 N ATOM 600 CA PRO A 39 -13.088 -20.298 7.004 1.00 0.00 C ATOM 601 C PRO A 39 -13.891 -21.501 6.523 1.00 0.00 C ATOM 602 O PRO A 39 -14.973 -21.785 7.039 1.00 0.00 O ATOM 603 CB PRO A 39 -13.012 -20.282 8.533 1.00 0.00 C ATOM 604 CG PRO A 39 -14.127 -19.389 8.958 1.00 0.00 C ATOM 605 CD PRO A 39 -14.253 -18.344 7.884 1.00 0.00 C ATOM 0 HA PRO A 39 -12.118 -20.391 6.516 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -13.128 -21.284 8.946 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -12.049 -19.905 8.878 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -15.055 -19.949 9.068 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.914 -18.932 9.924 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.287 -18.023 7.755 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.670 -17.454 8.119 1.00 0.00 H new ATOM 613 N LYS A 40 -13.357 -22.205 5.531 1.00 0.00 N ATOM 614 CA LYS A 40 -14.023 -23.379 4.980 1.00 0.00 C ATOM 615 C LYS A 40 -13.619 -24.640 5.738 1.00 0.00 C ATOM 616 O LYS A 40 -12.486 -25.108 5.626 1.00 0.00 O ATOM 617 CB LYS A 40 -13.685 -23.534 3.495 1.00 0.00 C ATOM 618 CG LYS A 40 -14.680 -24.390 2.731 1.00 0.00 C ATOM 619 CD LYS A 40 -15.832 -23.560 2.190 1.00 0.00 C ATOM 620 CE LYS A 40 -16.958 -23.440 3.206 1.00 0.00 C ATOM 621 NZ LYS A 40 -18.286 -23.303 2.547 1.00 0.00 N ATOM 0 H LYS A 40 -12.464 -21.983 5.092 1.00 0.00 H new ATOM 0 HA LYS A 40 -15.099 -23.239 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -13.641 -22.546 3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -12.692 -23.974 3.401 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -14.173 -24.890 1.906 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -15.069 -25.170 3.386 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -15.472 -22.566 1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -16.212 -24.016 1.276 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -16.961 -24.319 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -16.779 -22.576 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -19.027 -23.224 3.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -18.292 -22.450 1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -18.468 -24.139 1.956 1.00 0.00 H new ATOM 635 N THR A 41 -14.554 -25.187 6.509 1.00 0.00 N ATOM 636 CA THR A 41 -14.295 -26.393 7.285 1.00 0.00 C ATOM 637 C THR A 41 -14.171 -27.613 6.379 1.00 0.00 C ATOM 638 O THR A 41 -13.493 -28.584 6.718 1.00 0.00 O ATOM 639 CB THR A 41 -15.409 -26.646 8.318 1.00 0.00 C ATOM 640 OG1 THR A 41 -15.107 -27.816 9.087 1.00 0.00 O ATOM 641 CG2 THR A 41 -16.756 -26.819 7.631 1.00 0.00 C ATOM 0 H THR A 41 -15.498 -24.814 6.612 1.00 0.00 H new ATOM 0 HA THR A 41 -13.352 -26.236 7.809 1.00 0.00 H new ATOM 0 HB THR A 41 -15.464 -25.781 8.979 1.00 0.00 H new ATOM 0 HG1 THR A 41 -15.819 -27.969 9.743 1.00 0.00 H new ATOM 0 HG21 THR A 41 -17.527 -26.997 8.381 1.00 0.00 H new ATOM 0 HG22 THR A 41 -16.997 -25.916 7.070 1.00 0.00 H new ATOM 0 HG23 THR A 41 -16.710 -27.668 6.950 1.00 0.00 H new TER 649 THR A 41