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+ 147:sc= 0.0968 (180deg=-0.178) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0876 USER MOD Single : A 7 LYS NZ :NH3+ 146:sc= 0.593 (180deg=0.116) USER MOD Single : A 9 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0106) USER MOD Single : A 13 ASN : amide:sc= -0.0648 K(o=-0.065,f=-0.59) USER MOD Single : A 15 HIS : no HD1:sc= -0.573 K(o=-0.57,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 45:sc= 0.0567 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 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 0.00 C ATOM 3 C SER A 1 1.993 -1.349 -1.944 1.00 0.00 C ATOM 4 O SER A 1 2.957 -1.821 -2.545 1.00 0.00 O ATOM 5 CB SER A 1 3.560 0.336 -0.962 1.00 0.00 C ATOM 6 OG SER A 1 3.673 1.426 -0.064 1.00 0.00 O ATOM 0 H1 SER A 1 1.800 0.609 0.699 1.00 0.00 H new ATOM 0 H2 SER A 1 0.370 0.360 -0.182 1.00 0.00 H new ATOM 0 H3 SER A 1 1.270 -0.970 0.370 1.00 0.00 H new ATOM 0 HA SER A 1 1.674 0.765 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.061 -0.537 -0.544 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.066 0.577 -1.897 1.00 0.00 H new ATOM 0 HG SER A 1 4.620 1.618 0.100 1.00 0.00 H new ATOM 12 N GLU A 2 0.818 -1.965 -1.861 1.00 0.00 N ATOM 13 CA GLU A 2 0.591 -3.262 -2.488 1.00 0.00 C ATOM 14 C GLU A 2 -0.377 -3.138 -3.661 1.00 0.00 C ATOM 15 O GLU A 2 -1.166 -2.195 -3.732 1.00 0.00 O ATOM 16 CB GLU A 2 0.043 -4.259 -1.464 1.00 0.00 C ATOM 17 CG GLU A 2 0.213 -5.711 -1.878 1.00 0.00 C ATOM 18 CD GLU A 2 1.669 -6.109 -2.029 1.00 0.00 C ATOM 19 OE1 GLU A 2 2.457 -5.841 -1.098 1.00 0.00 O ATOM 20 OE2 GLU A 2 2.019 -6.688 -3.078 1.00 0.00 O ATOM 0 H GLU A 2 0.010 -1.588 -1.367 1.00 0.00 H new ATOM 0 HA GLU A 2 1.547 -3.627 -2.865 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.546 -4.101 -0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.016 -4.057 -1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.260 -6.354 -1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.305 -5.879 -2.822 1.00 0.00 H new ATOM 27 N ASP A 3 -0.311 -4.096 -4.579 1.00 0.00 N ATOM 28 CA ASP A 3 -1.181 -4.095 -5.749 1.00 0.00 C ATOM 29 C ASP A 3 -2.318 -5.098 -5.582 1.00 0.00 C ATOM 30 O ASP A 3 -2.223 -6.241 -6.029 1.00 0.00 O ATOM 31 CB ASP A 3 -0.378 -4.421 -7.009 1.00 0.00 C ATOM 32 CG ASP A 3 1.012 -3.817 -6.982 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.131 -2.593 -7.200 1.00 0.00 O ATOM 34 OD2 ASP A 3 1.982 -4.568 -6.745 1.00 0.00 O ATOM 0 H ASP A 3 0.336 -4.883 -4.535 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.611 -3.099 -5.850 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.299 -5.503 -7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.914 -4.052 -7.884 1.00 0.00 H new ATOM 39 N CYS A 4 -3.394 -4.662 -4.934 1.00 0.00 N ATOM 40 CA CYS A 4 -4.549 -5.522 -4.705 1.00 0.00 C ATOM 41 C CYS A 4 -5.686 -4.742 -4.050 1.00 0.00 C ATOM 42 O CYS A 4 -5.461 -3.705 -3.426 1.00 0.00 O ATOM 43 CB CYS A 4 -4.160 -6.712 -3.826 1.00 0.00 C ATOM 44 SG CYS A 4 -3.681 -6.257 -2.128 1.00 0.00 S ATOM 0 H CYS A 4 -3.490 -3.718 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.893 -5.891 -5.671 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.999 -7.407 -3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.332 -7.242 -4.296 1.00 0.00 H new ATOM 49 N ILE A 5 -6.905 -5.248 -4.198 1.00 0.00 N ATOM 50 CA ILE A 5 -8.076 -4.601 -3.620 1.00 0.00 C ATOM 51 C ILE A 5 -8.272 -5.017 -2.166 1.00 0.00 C ATOM 52 O ILE A 5 -8.330 -6.201 -1.835 1.00 0.00 O ATOM 53 CB ILE A 5 -9.353 -4.933 -4.414 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.149 -4.630 -5.900 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.536 -4.150 -3.866 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.409 -4.770 -6.724 1.00 0.00 C ATOM 0 H ILE A 5 -7.108 -6.104 -4.713 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.898 -3.527 -3.668 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.565 -5.997 -4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.766 -3.615 -6.006 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.388 -5.301 -6.298 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.431 -4.396 -4.438 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.691 -4.411 -2.819 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.335 -3.082 -3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.189 -4.540 -7.767 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.782 -5.792 -6.648 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.166 -4.079 -6.352 1.00 0.00 H new ATOM 68 N PRO A 6 -8.380 -4.020 -1.275 1.00 0.00 N ATOM 69 CA PRO A 6 -8.574 -4.257 0.159 1.00 0.00 C ATOM 70 C PRO A 6 -9.958 -4.817 0.471 1.00 0.00 C ATOM 71 O PRO A 6 -10.706 -5.191 -0.432 1.00 0.00 O ATOM 72 CB PRO A 6 -8.409 -2.865 0.774 1.00 0.00 C ATOM 73 CG PRO A 6 -8.763 -1.922 -0.323 1.00 0.00 C ATOM 74 CD PRO A 6 -8.320 -2.585 -1.598 1.00 0.00 C ATOM 0 HA PRO A 6 -7.874 -4.996 0.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.063 -2.733 1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.388 -2.704 1.121 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.835 -1.725 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.264 -0.962 -0.189 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.976 -2.333 -2.431 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.313 -2.279 -1.881 1.00 0.00 H new ATOM 82 N LYS A 7 -10.293 -4.872 1.756 1.00 0.00 N ATOM 83 CA LYS A 7 -11.587 -5.384 2.189 1.00 0.00 C ATOM 84 C LYS A 7 -12.687 -4.355 1.950 1.00 0.00 C ATOM 85 O LYS A 7 -12.650 -3.254 2.500 1.00 0.00 O ATOM 86 CB LYS A 7 -11.540 -5.761 3.671 1.00 0.00 C ATOM 87 CG LYS A 7 -12.683 -6.662 4.106 1.00 0.00 C ATOM 88 CD LYS A 7 -12.651 -6.919 5.604 1.00 0.00 C ATOM 89 CE LYS A 7 -12.837 -5.633 6.394 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.205 -5.902 7.812 1.00 0.00 N ATOM 0 H LYS A 7 -9.685 -4.568 2.516 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.812 -6.274 1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.594 -6.261 3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.558 -4.850 4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.633 -6.202 3.835 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.624 -7.610 3.572 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.436 -7.627 5.870 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.701 -7.380 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.916 -5.051 6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.613 -5.028 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.786 -5.172 8.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.240 -5.885 7.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.846 -6.837 8.093 1.00 0.00 H new ATOM 104 N TRP A 8 -13.665 -4.721 1.129 1.00 0.00 N ATOM 105 CA TRP A 8 -14.776 -3.828 0.819 1.00 0.00 C ATOM 106 C TRP A 8 -14.277 -2.538 0.178 1.00 0.00 C ATOM 107 O TRP A 8 -14.276 -1.480 0.808 1.00 0.00 O ATOM 108 CB TRP A 8 -15.569 -3.509 2.087 1.00 0.00 C ATOM 109 CG TRP A 8 -15.905 -4.723 2.899 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.172 -5.976 2.428 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.013 -4.797 4.325 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.438 -6.826 3.475 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.347 -6.127 4.649 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.858 -3.871 5.360 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.528 -6.549 5.963 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -16.039 -4.291 6.663 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.371 -5.621 6.956 1.00 0.00 C ATOM 0 H TRP A 8 -13.711 -5.629 0.666 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.429 -4.335 0.108 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.994 -2.817 2.702 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.492 -2.999 1.811 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.174 -6.258 1.386 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.666 -7.817 3.391 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.601 -2.844 5.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.783 -7.573 6.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.923 -3.583 7.470 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.505 -5.919 7.985 1.00 0.00 H new ATOM 128 N LYS A 9 -13.853 -2.632 -1.077 1.00 0.00 N ATOM 129 CA LYS A 9 -13.352 -1.472 -1.805 1.00 0.00 C ATOM 130 C LYS A 9 -14.094 -1.296 -3.126 1.00 0.00 C ATOM 131 O LYS A 9 -14.086 -0.216 -3.715 1.00 0.00 O ATOM 132 CB LYS A 9 -11.851 -1.617 -2.066 1.00 0.00 C ATOM 133 CG LYS A 9 -11.097 -0.299 -2.031 1.00 0.00 C ATOM 134 CD LYS A 9 -11.221 0.378 -0.676 1.00 0.00 C ATOM 135 CE LYS A 9 -10.072 1.344 -0.429 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.050 2.448 -1.428 1.00 0.00 N ATOM 0 H LYS A 9 -13.846 -3.500 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.524 -0.588 -1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.425 -2.290 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.704 -2.084 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.045 -0.474 -2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.483 0.363 -2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.168 0.915 -0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.238 -0.378 0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.159 1.763 0.573 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.127 0.802 -0.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.295 3.121 -1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.873 2.056 -2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.966 2.940 -1.422 1.00 0.00 H new ATOM 150 N GLY A 10 -14.735 -2.366 -3.586 1.00 0.00 N ATOM 151 CA GLY A 10 -15.474 -2.308 -4.834 1.00 0.00 C ATOM 152 C GLY A 10 -14.820 -3.121 -5.934 1.00 0.00 C ATOM 153 O GLY A 10 -13.687 -2.845 -6.330 1.00 0.00 O ATOM 0 H GLY A 10 -14.756 -3.272 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.488 -2.674 -4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.558 -1.270 -5.155 1.00 0.00 H new ATOM 157 N CYS A 11 -15.533 -4.127 -6.428 1.00 0.00 N ATOM 158 CA CYS A 11 -15.014 -4.985 -7.487 1.00 0.00 C ATOM 159 C CYS A 11 -16.032 -5.132 -8.614 1.00 0.00 C ATOM 160 O CYS A 11 -16.298 -6.238 -9.085 1.00 0.00 O ATOM 161 CB CYS A 11 -14.655 -6.362 -6.926 1.00 0.00 C ATOM 162 SG CYS A 11 -16.057 -7.248 -6.174 1.00 0.00 S ATOM 0 H CYS A 11 -16.472 -4.369 -6.112 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.115 -4.519 -7.891 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.242 -6.973 -7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.870 -6.245 -6.178 1.00 0.00 H new ATOM 167 N VAL A 12 -16.599 -4.009 -9.043 1.00 0.00 N ATOM 168 CA VAL A 12 -17.586 -4.012 -10.116 1.00 0.00 C ATOM 169 C VAL A 12 -16.975 -4.505 -11.423 1.00 0.00 C ATOM 170 O VAL A 12 -17.683 -4.983 -12.309 1.00 0.00 O ATOM 171 CB VAL A 12 -18.179 -2.608 -10.337 1.00 0.00 C ATOM 172 CG1 VAL A 12 -18.980 -2.169 -9.121 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.077 -1.607 -10.650 1.00 0.00 C ATOM 0 H VAL A 12 -16.392 -3.085 -8.664 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.383 -4.691 -9.812 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.854 -2.649 -11.192 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.391 -1.175 -9.296 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.794 -2.873 -8.948 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.330 -2.144 -8.247 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.514 -0.620 -10.803 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.374 -1.567 -9.818 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.551 -1.915 -11.554 1.00 0.00 H new ATOM 183 N ASN A 13 -15.657 -4.386 -11.536 1.00 0.00 N ATOM 184 CA ASN A 13 -14.950 -4.820 -12.736 1.00 0.00 C ATOM 185 C ASN A 13 -13.578 -5.387 -12.384 1.00 0.00 C ATOM 186 O ASN A 13 -12.696 -5.480 -13.238 1.00 0.00 O ATOM 187 CB ASN A 13 -14.796 -3.652 -13.713 1.00 0.00 C ATOM 188 CG ASN A 13 -16.018 -3.469 -14.592 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.570 -4.437 -15.115 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.445 -2.223 -14.759 1.00 0.00 N ATOM 0 H ASN A 13 -15.056 -3.993 -10.812 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.538 -5.606 -13.210 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.614 -2.735 -13.153 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.922 -3.820 -14.342 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.262 -2.038 -15.341 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.956 -1.451 -14.306 1.00 0.00 H new ATOM 197 N ARG A 14 -13.406 -5.764 -11.121 1.00 0.00 N ATOM 198 CA ARG A 14 -12.142 -6.321 -10.656 1.00 0.00 C ATOM 199 C ARG A 14 -12.380 -7.460 -9.668 1.00 0.00 C ATOM 200 O ARG A 14 -12.132 -7.319 -8.470 1.00 0.00 O ATOM 201 CB ARG A 14 -11.291 -5.233 -9.999 1.00 0.00 C ATOM 202 CG ARG A 14 -11.226 -3.944 -10.802 1.00 0.00 C ATOM 203 CD ARG A 14 -9.846 -3.310 -10.728 1.00 0.00 C ATOM 204 NE ARG A 14 -9.520 -2.562 -11.940 1.00 0.00 N ATOM 205 CZ ARG A 14 -10.036 -1.373 -12.230 1.00 0.00 C ATOM 206 NH1 ARG A 14 -10.896 -0.799 -11.400 1.00 0.00 N ATOM 207 NH2 ARG A 14 -9.691 -0.755 -13.352 1.00 0.00 N ATOM 0 H ARG A 14 -14.126 -5.694 -10.402 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.609 -6.717 -11.521 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.695 -5.015 -9.010 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.280 -5.612 -9.854 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.478 -4.149 -11.842 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.971 -3.242 -10.426 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.799 -2.643 -9.867 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.098 -4.087 -10.570 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.860 -2.975 -12.599 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.163 -1.271 -10.536 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.290 0.114 -11.626 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.029 -1.193 -13.993 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.088 0.158 -13.574 1.00 0.00 H new ATOM 221 N HIS A 15 -12.863 -8.588 -10.179 1.00 0.00 N ATOM 222 CA HIS A 15 -13.135 -9.751 -9.341 1.00 0.00 C ATOM 223 C HIS A 15 -11.838 -10.438 -8.928 1.00 0.00 C ATOM 224 O HIS A 15 -11.611 -10.699 -7.747 1.00 0.00 O ATOM 225 CB HIS A 15 -14.036 -10.740 -10.083 1.00 0.00 C ATOM 226 CG HIS A 15 -15.429 -10.235 -10.298 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.711 -8.939 -10.674 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.624 -10.862 -10.191 1.00 0.00 C ATOM 229 CE1 HIS A 15 -17.018 -8.789 -10.786 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.596 -9.942 -10.499 1.00 0.00 N ATOM 0 H HIS A 15 -13.074 -8.722 -11.168 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.646 -9.409 -8.441 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.589 -10.971 -11.050 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.079 -11.672 -9.520 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.783 -11.894 -9.915 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.528 -7.879 -11.065 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.600 -10.120 -10.505 1.00 0.00 H new ATOM 238 N GLY A 16 -10.989 -10.730 -9.909 1.00 0.00 N ATOM 239 CA GLY A 16 -9.725 -11.385 -9.626 1.00 0.00 C ATOM 240 C GLY A 16 -8.607 -10.397 -9.360 1.00 0.00 C ATOM 241 O GLY A 16 -7.529 -10.496 -9.946 1.00 0.00 O ATOM 0 H GLY A 16 -11.154 -10.525 -10.894 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.843 -12.037 -8.761 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.452 -12.020 -10.469 1.00 0.00 H new ATOM 245 N ASP A 17 -8.863 -9.441 -8.474 1.00 0.00 N ATOM 246 CA ASP A 17 -7.870 -8.430 -8.131 1.00 0.00 C ATOM 247 C ASP A 17 -7.859 -8.166 -6.628 1.00 0.00 C ATOM 248 O ASP A 17 -7.204 -7.237 -6.155 1.00 0.00 O ATOM 249 CB ASP A 17 -8.152 -7.130 -8.887 1.00 0.00 C ATOM 250 CG ASP A 17 -7.764 -7.216 -10.350 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.562 -7.069 -10.654 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.662 -7.429 -11.191 1.00 0.00 O ATOM 0 H ASP A 17 -9.750 -9.345 -7.980 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.890 -8.806 -8.423 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.212 -6.890 -8.809 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.605 -6.313 -8.416 1.00 0.00 H new ATOM 257 N CYS A 18 -8.590 -8.989 -5.883 1.00 0.00 N ATOM 258 CA CYS A 18 -8.666 -8.845 -4.435 1.00 0.00 C ATOM 259 C CYS A 18 -7.412 -9.402 -3.766 1.00 0.00 C ATOM 260 O CYS A 18 -6.868 -10.421 -4.193 1.00 0.00 O ATOM 261 CB CYS A 18 -9.906 -9.560 -3.895 1.00 0.00 C ATOM 262 SG CYS A 18 -11.429 -9.220 -4.835 1.00 0.00 S ATOM 0 H CYS A 18 -9.138 -9.763 -6.259 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.738 -7.782 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.723 -10.634 -3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.059 -9.265 -2.857 1.00 0.00 H new ATOM 267 N CYS A 19 -6.960 -8.727 -2.715 1.00 0.00 N ATOM 268 CA CYS A 19 -5.771 -9.153 -1.986 1.00 0.00 C ATOM 269 C CYS A 19 -5.873 -10.623 -1.591 1.00 0.00 C ATOM 270 O CYS A 19 -6.954 -11.210 -1.619 1.00 0.00 O ATOM 271 CB CYS A 19 -5.577 -8.290 -0.737 1.00 0.00 C ATOM 272 SG CYS A 19 -5.358 -6.516 -1.085 1.00 0.00 S ATOM 0 H CYS A 19 -7.399 -7.882 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.909 -9.030 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.440 -8.417 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.706 -8.652 -0.190 1.00 0.00 H new ATOM 277 N GLU A 20 -4.738 -11.211 -1.224 1.00 0.00 N ATOM 278 CA GLU A 20 -4.700 -12.613 -0.825 1.00 0.00 C ATOM 279 C GLU A 20 -5.653 -12.874 0.338 1.00 0.00 C ATOM 280 O GLU A 20 -5.571 -12.223 1.379 1.00 0.00 O ATOM 281 CB GLU A 20 -3.277 -13.016 -0.433 1.00 0.00 C ATOM 282 CG GLU A 20 -3.178 -14.419 0.143 1.00 0.00 C ATOM 283 CD GLU A 20 -1.747 -14.835 0.423 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.898 -13.943 0.625 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.478 -16.055 0.440 1.00 0.00 O ATOM 0 H GLU A 20 -3.834 -10.739 -1.195 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.019 -13.215 -1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.634 -12.946 -1.310 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.895 -12.304 0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.755 -14.470 1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.628 -15.126 -0.553 1.00 0.00 H new ATOM 292 N GLY A 21 -6.556 -13.831 0.153 1.00 0.00 N ATOM 293 CA GLY A 21 -7.512 -14.161 1.194 1.00 0.00 C ATOM 294 C GLY A 21 -8.832 -13.436 1.020 1.00 0.00 C ATOM 295 O GLY A 21 -9.696 -13.484 1.897 1.00 0.00 O ATOM 0 H GLY A 21 -6.643 -14.384 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.689 -15.237 1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.088 -13.909 2.166 1.00 0.00 H new ATOM 299 N LEU A 22 -8.990 -12.762 -0.114 1.00 0.00 N ATOM 300 CA LEU A 22 -10.214 -12.022 -0.400 1.00 0.00 C ATOM 301 C LEU A 22 -10.939 -12.614 -1.605 1.00 0.00 C ATOM 302 O LEU A 22 -10.358 -13.374 -2.378 1.00 0.00 O ATOM 303 CB LEU A 22 -9.895 -10.548 -0.656 1.00 0.00 C ATOM 304 CG LEU A 22 -9.221 -9.798 0.493 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.091 -8.319 0.162 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.001 -9.991 1.786 1.00 0.00 C ATOM 0 H LEU A 22 -8.286 -12.713 -0.850 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.868 -12.100 0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.251 -10.483 -1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.824 -10.034 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.220 -10.207 0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.609 -7.802 0.991 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.489 -8.199 -0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.081 -7.895 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.507 -9.450 2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.014 -9.609 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.041 -11.052 2.032 1.00 0.00 H new ATOM 318 N GLU A 23 -12.210 -12.258 -1.758 1.00 0.00 N ATOM 319 CA GLU A 23 -13.013 -12.753 -2.869 1.00 0.00 C ATOM 320 C GLU A 23 -14.131 -11.773 -3.213 1.00 0.00 C ATOM 321 O GLU A 23 -14.856 -11.306 -2.333 1.00 0.00 O ATOM 322 CB GLU A 23 -13.607 -14.122 -2.529 1.00 0.00 C ATOM 323 CG GLU A 23 -14.215 -14.192 -1.138 1.00 0.00 C ATOM 324 CD GLU A 23 -14.814 -15.551 -0.832 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.464 -16.525 -1.531 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.633 -15.641 0.107 1.00 0.00 O ATOM 0 H GLU A 23 -12.706 -11.629 -1.127 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.361 -12.853 -3.737 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.373 -14.369 -3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.827 -14.879 -2.614 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.448 -13.962 -0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.988 -13.429 -1.044 1.00 0.00 H new ATOM 333 N CYS A 24 -14.265 -11.463 -4.498 1.00 0.00 N ATOM 334 CA CYS A 24 -15.293 -10.538 -4.960 1.00 0.00 C ATOM 335 C CYS A 24 -16.685 -11.136 -4.777 1.00 0.00 C ATOM 336 O CYS A 24 -16.936 -12.278 -5.161 1.00 0.00 O ATOM 337 CB CYS A 24 -15.066 -10.184 -6.431 1.00 0.00 C ATOM 338 SG CYS A 24 -16.278 -9.004 -7.106 1.00 0.00 S ATOM 0 H CYS A 24 -13.674 -11.839 -5.239 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.226 -9.630 -4.361 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.066 -9.765 -6.543 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.097 -11.099 -7.023 1.00 0.00 H new ATOM 343 N TRP A 25 -17.585 -10.357 -4.190 1.00 0.00 N ATOM 344 CA TRP A 25 -18.952 -10.809 -3.956 1.00 0.00 C ATOM 345 C TRP A 25 -19.959 -9.774 -4.446 1.00 0.00 C ATOM 346 O TRP A 25 -19.819 -8.581 -4.175 1.00 0.00 O ATOM 347 CB TRP A 25 -19.172 -11.089 -2.469 1.00 0.00 C ATOM 348 CG TRP A 25 -20.594 -11.420 -2.130 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.551 -10.556 -1.679 1.00 0.00 C ATOM 350 CD2 TRP A 25 -21.218 -12.705 -2.214 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.733 -11.228 -1.478 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.555 -12.547 -1.800 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.779 -13.974 -2.601 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.452 -13.611 -1.761 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.671 -15.029 -2.562 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.995 -14.842 -2.145 1.00 0.00 C ATOM 0 H TRP A 25 -17.393 -9.409 -3.867 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.104 -11.731 -4.518 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.531 -11.916 -2.164 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.862 -10.217 -1.893 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.401 -9.501 -1.506 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.602 -10.812 -1.143 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.760 -14.128 -2.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.473 -13.470 -1.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -21.342 -16.014 -2.858 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.668 -15.686 -2.126 1.00 0.00 H new ATOM 367 N LYS A 26 -20.974 -10.237 -5.167 1.00 0.00 N ATOM 368 CA LYS A 26 -22.006 -9.351 -5.693 1.00 0.00 C ATOM 369 C LYS A 26 -23.120 -9.146 -4.671 1.00 0.00 C ATOM 370 O LYS A 26 -23.488 -10.071 -3.946 1.00 0.00 O ATOM 371 CB LYS A 26 -22.587 -9.924 -6.988 1.00 0.00 C ATOM 372 CG LYS A 26 -23.323 -11.239 -6.795 1.00 0.00 C ATOM 373 CD LYS A 26 -23.289 -12.087 -8.055 1.00 0.00 C ATOM 374 CE LYS A 26 -24.173 -11.500 -9.145 1.00 0.00 C ATOM 375 NZ LYS A 26 -25.591 -11.932 -9.003 1.00 0.00 N ATOM 0 H LYS A 26 -21.104 -11.221 -5.401 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.548 -8.385 -5.903 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.271 -9.195 -7.423 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.779 -10.071 -7.705 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -22.872 -11.792 -5.971 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -24.358 -11.040 -6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -22.264 -12.162 -8.417 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.619 -13.099 -7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -24.120 -10.412 -9.109 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -23.797 -11.805 -10.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -26.160 -11.511 -9.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -25.646 -12.969 -9.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -25.959 -11.619 -8.082 1.00 0.00 H new ATOM 389 N ARG A 27 -23.652 -7.930 -4.619 1.00 0.00 N ATOM 390 CA ARG A 27 -24.724 -7.604 -3.686 1.00 0.00 C ATOM 391 C ARG A 27 -25.923 -7.012 -4.420 1.00 0.00 C ATOM 392 O ARG A 27 -25.784 -6.459 -5.511 1.00 0.00 O ATOM 393 CB ARG A 27 -24.224 -6.620 -2.626 1.00 0.00 C ATOM 394 CG ARG A 27 -23.608 -7.295 -1.411 1.00 0.00 C ATOM 395 CD ARG A 27 -24.669 -7.697 -0.399 1.00 0.00 C ATOM 396 NE ARG A 27 -24.101 -7.924 0.928 1.00 0.00 N ATOM 397 CZ ARG A 27 -24.835 -8.127 2.016 1.00 0.00 C ATOM 398 NH1 ARG A 27 -26.159 -8.131 1.936 1.00 0.00 N ATOM 399 NH2 ARG A 27 -24.245 -8.327 3.188 1.00 0.00 N ATOM 0 H ARG A 27 -23.358 -7.154 -5.212 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.039 -8.526 -3.197 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.485 -5.958 -3.077 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -25.056 -5.995 -2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -23.052 -8.178 -1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.893 -6.619 -0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -25.428 -6.917 -0.340 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -25.170 -8.604 -0.739 1.00 0.00 H new ATOM 0 HE ARG A 27 -23.086 -7.927 1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -26.616 -7.978 1.037 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -26.720 -8.287 2.773 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -23.227 -8.325 3.254 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -24.809 -8.483 4.023 1.00 0.00 H new ATOM 413 N ARG A 28 -27.100 -7.132 -3.814 1.00 0.00 N ATOM 414 CA ARG A 28 -28.323 -6.610 -4.411 1.00 0.00 C ATOM 415 C ARG A 28 -28.637 -5.215 -3.877 1.00 0.00 C ATOM 416 O ARG A 28 -29.319 -4.428 -4.533 1.00 0.00 O ATOM 417 CB ARG A 28 -29.496 -7.552 -4.128 1.00 0.00 C ATOM 418 CG ARG A 28 -30.752 -7.213 -4.914 1.00 0.00 C ATOM 419 CD ARG A 28 -30.564 -7.470 -6.401 1.00 0.00 C ATOM 420 NE ARG A 28 -30.035 -6.299 -7.096 1.00 0.00 N ATOM 421 CZ ARG A 28 -29.632 -6.316 -8.362 1.00 0.00 C ATOM 422 NH1 ARG A 28 -29.697 -7.437 -9.067 1.00 0.00 N ATOM 423 NH2 ARG A 28 -29.163 -5.209 -8.925 1.00 0.00 N ATOM 0 H ARG A 28 -27.232 -7.586 -2.910 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.171 -6.542 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.196 -8.573 -4.362 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.725 -7.523 -3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.586 -7.808 -4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -31.011 -6.166 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.886 -8.312 -6.541 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.519 -7.754 -6.844 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.972 -5.421 -6.581 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.057 -8.289 -8.638 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -29.387 -7.447 -10.039 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -29.112 -4.345 -8.386 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -28.854 -5.223 -9.897 1.00 0.00 H new ATOM 437 N ARG A 29 -28.134 -4.917 -2.684 1.00 0.00 N ATOM 438 CA ARG A 29 -28.362 -3.619 -2.061 1.00 0.00 C ATOM 439 C ARG A 29 -27.185 -2.681 -2.314 1.00 0.00 C ATOM 440 O ARG A 29 -27.338 -1.460 -2.301 1.00 0.00 O ATOM 441 CB ARG A 29 -28.583 -3.783 -0.556 1.00 0.00 C ATOM 442 CG ARG A 29 -30.018 -4.121 -0.185 1.00 0.00 C ATOM 443 CD ARG A 29 -30.891 -2.877 -0.145 1.00 0.00 C ATOM 444 NE ARG A 29 -30.715 -2.124 1.094 1.00 0.00 N ATOM 445 CZ ARG A 29 -31.308 -2.444 2.239 1.00 0.00 C ATOM 446 NH1 ARG A 29 -32.111 -3.497 2.301 1.00 0.00 N ATOM 447 NH2 ARG A 29 -31.098 -1.710 3.324 1.00 0.00 N ATOM 0 H ARG A 29 -27.566 -5.557 -2.129 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.256 -3.182 -2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.926 -4.569 -0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -28.294 -2.861 -0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.425 -4.829 -0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -30.037 -4.612 0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -30.651 -2.238 -0.995 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -31.937 -3.165 -0.249 1.00 0.00 H new ATOM 0 HE ARG A 29 -30.103 -1.308 1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.275 -4.063 1.469 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -32.565 -3.741 3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -30.481 -0.899 3.280 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -31.554 -1.957 4.203 1.00 0.00 H new ATOM 461 N SER A 30 -26.011 -3.261 -2.542 1.00 0.00 N ATOM 462 CA SER A 30 -24.808 -2.477 -2.794 1.00 0.00 C ATOM 463 C SER A 30 -24.010 -3.064 -3.954 1.00 0.00 C ATOM 464 O SER A 30 -24.216 -4.212 -4.346 1.00 0.00 O ATOM 465 CB SER A 30 -23.937 -2.423 -1.537 1.00 0.00 C ATOM 466 OG SER A 30 -24.017 -3.637 -0.809 1.00 0.00 O ATOM 0 H SER A 30 -25.867 -4.271 -2.557 1.00 0.00 H new ATOM 0 HA SER A 30 -25.113 -1.465 -3.061 1.00 0.00 H new ATOM 0 HB2 SER A 30 -22.901 -2.230 -1.816 1.00 0.00 H new ATOM 0 HB3 SER A 30 -24.256 -1.594 -0.905 1.00 0.00 H new ATOM 0 HG SER A 30 -23.451 -3.578 -0.011 1.00 0.00 H new ATOM 472 N PHE A 31 -23.097 -2.266 -4.500 1.00 0.00 N ATOM 473 CA PHE A 31 -22.268 -2.704 -5.616 1.00 0.00 C ATOM 474 C PHE A 31 -21.306 -3.805 -5.180 1.00 0.00 C ATOM 475 O PHE A 31 -21.019 -3.957 -3.993 1.00 0.00 O ATOM 476 CB PHE A 31 -21.483 -1.523 -6.191 1.00 0.00 C ATOM 477 CG PHE A 31 -20.755 -0.724 -5.148 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.548 -1.169 -4.633 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.278 0.472 -4.684 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.876 -0.435 -3.674 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.609 1.210 -3.725 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.407 0.755 -3.219 1.00 0.00 C ATOM 0 H PHE A 31 -22.913 -1.313 -4.187 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.925 -3.105 -6.388 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.763 -1.896 -6.920 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.169 -0.867 -6.727 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.128 -2.100 -4.985 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.218 0.832 -5.075 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.936 -0.792 -3.281 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.026 2.142 -3.372 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.884 1.329 -2.469 1.00 0.00 H new ATOM 492 N GLU A 32 -20.812 -4.570 -6.149 1.00 0.00 N ATOM 493 CA GLU A 32 -19.884 -5.658 -5.864 1.00 0.00 C ATOM 494 C GLU A 32 -18.644 -5.139 -5.141 1.00 0.00 C ATOM 495 O GLU A 32 -18.104 -4.088 -5.486 1.00 0.00 O ATOM 496 CB GLU A 32 -19.475 -6.361 -7.160 1.00 0.00 C ATOM 497 CG GLU A 32 -20.647 -6.691 -8.069 1.00 0.00 C ATOM 498 CD GLU A 32 -20.466 -8.008 -8.799 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.327 -8.520 -8.824 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.462 -8.526 -9.346 1.00 0.00 O ATOM 0 H GLU A 32 -21.039 -4.456 -7.137 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.390 -6.373 -5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.773 -5.727 -7.702 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.947 -7.282 -6.913 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.561 -6.731 -7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.774 -5.890 -8.798 1.00 0.00 H new ATOM 507 N VAL A 33 -18.197 -5.885 -4.135 1.00 0.00 N ATOM 508 CA VAL A 33 -17.021 -5.502 -3.363 1.00 0.00 C ATOM 509 C VAL A 33 -16.226 -6.728 -2.929 1.00 0.00 C ATOM 510 O VAL A 33 -16.790 -7.796 -2.693 1.00 0.00 O ATOM 511 CB VAL A 33 -17.410 -4.688 -2.115 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.927 -3.314 -2.514 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.446 -5.438 -1.291 1.00 0.00 C ATOM 0 H VAL A 33 -18.632 -6.758 -3.836 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.403 -4.883 -4.013 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.521 -4.551 -1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.197 -2.753 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.150 -2.777 -3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.805 -3.426 -3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.709 -4.848 -0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.338 -5.608 -1.895 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.035 -6.396 -0.974 1.00 0.00 H new ATOM 523 N CYS A 34 -14.911 -6.567 -2.825 1.00 0.00 N ATOM 524 CA CYS A 34 -14.036 -7.660 -2.419 1.00 0.00 C ATOM 525 C CYS A 34 -14.237 -8.000 -0.946 1.00 0.00 C ATOM 526 O CYS A 34 -13.744 -7.298 -0.062 1.00 0.00 O ATOM 527 CB CYS A 34 -12.573 -7.291 -2.673 1.00 0.00 C ATOM 528 SG CYS A 34 -12.074 -7.387 -4.423 1.00 0.00 S ATOM 0 H CYS A 34 -14.428 -5.689 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.292 -8.537 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.397 -6.278 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.936 -7.954 -2.088 1.00 0.00 H new ATOM 533 N VAL A 35 -14.966 -9.081 -0.688 1.00 0.00 N ATOM 534 CA VAL A 35 -15.232 -9.516 0.678 1.00 0.00 C ATOM 535 C VAL A 35 -14.193 -10.528 1.146 1.00 0.00 C ATOM 536 O VAL A 35 -13.612 -11.270 0.353 1.00 0.00 O ATOM 537 CB VAL A 35 -16.635 -10.141 0.805 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.708 -9.113 0.482 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.759 -11.357 -0.100 1.00 0.00 C ATOM 0 H VAL A 35 -15.383 -9.672 -1.407 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.179 -8.628 1.308 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.778 -10.467 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.692 -9.572 0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.630 -8.276 1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.572 -8.753 -0.538 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.756 -11.786 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.597 -11.058 -1.136 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.013 -12.100 0.184 1.00 0.00 H new ATOM 549 N PRO A 36 -13.951 -10.562 2.465 1.00 0.00 N ATOM 550 CA PRO A 36 -12.981 -11.481 3.068 1.00 0.00 C ATOM 551 C PRO A 36 -13.447 -12.932 3.017 1.00 0.00 C ATOM 552 O PRO A 36 -14.590 -13.241 3.355 1.00 0.00 O ATOM 553 CB PRO A 36 -12.892 -10.999 4.518 1.00 0.00 C ATOM 554 CG PRO A 36 -14.196 -10.327 4.775 1.00 0.00 C ATOM 555 CD PRO A 36 -14.607 -9.707 3.468 1.00 0.00 C ATOM 0 HA PRO A 36 -12.027 -11.471 2.541 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.734 -11.832 5.203 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.058 -10.311 4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.943 -11.043 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.098 -9.569 5.553 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.690 -9.704 3.347 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.275 -8.671 3.392 1.00 0.00 H new ATOM 563 N LYS A 37 -12.555 -13.820 2.592 1.00 0.00 N ATOM 564 CA LYS A 37 -12.873 -15.240 2.498 1.00 0.00 C ATOM 565 C LYS A 37 -13.113 -15.837 3.881 1.00 0.00 C ATOM 566 O LYS A 37 -12.379 -15.552 4.828 1.00 0.00 O ATOM 567 CB LYS A 37 -11.740 -15.992 1.796 1.00 0.00 C ATOM 568 CG LYS A 37 -11.516 -15.552 0.359 1.00 0.00 C ATOM 569 CD LYS A 37 -10.235 -16.138 -0.210 1.00 0.00 C ATOM 570 CE LYS A 37 -10.350 -17.641 -0.409 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.236 -18.177 -1.239 1.00 0.00 N ATOM 0 H LYS A 37 -11.605 -13.581 2.307 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.787 -15.344 1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.817 -15.849 2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.960 -17.059 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.363 -15.862 -0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.471 -14.464 0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.007 -15.660 -1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.405 -15.921 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.351 -18.137 0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.302 -17.872 -0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.350 -19.205 -1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.250 -17.722 -2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.328 -17.979 -0.772 1.00 0.00 H new ATOM 585 N THR A 38 -14.146 -16.668 3.991 1.00 0.00 N ATOM 586 CA THR A 38 -14.482 -17.305 5.257 1.00 0.00 C ATOM 587 C THR A 38 -13.674 -18.581 5.463 1.00 0.00 C ATOM 588 O THR A 38 -13.149 -19.171 4.518 1.00 0.00 O ATOM 589 CB THR A 38 -15.983 -17.643 5.335 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.488 -17.933 4.027 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.767 -16.489 5.942 1.00 0.00 C ATOM 0 H THR A 38 -14.764 -16.915 3.218 1.00 0.00 H new ATOM 0 HA THR A 38 -14.236 -16.592 6.044 1.00 0.00 H new ATOM 0 HB THR A 38 -16.103 -18.518 5.973 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.863 -18.525 3.559 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.824 -16.751 5.987 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.400 -16.289 6.949 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.640 -15.599 5.326 1.00 0.00 H new ATOM 599 N PRO A 39 -13.571 -19.020 6.726 1.00 0.00 N ATOM 600 CA PRO A 39 -12.828 -20.232 7.085 1.00 0.00 C ATOM 601 C PRO A 39 -13.520 -21.501 6.597 1.00 0.00 C ATOM 602 O PRO A 39 -14.660 -21.460 6.134 1.00 0.00 O ATOM 603 CB PRO A 39 -12.802 -20.192 8.614 1.00 0.00 C ATOM 604 CG PRO A 39 -13.996 -19.386 8.993 1.00 0.00 C ATOM 605 CD PRO A 39 -14.171 -18.367 7.902 1.00 0.00 C ATOM 0 HA PRO A 39 -11.838 -20.254 6.629 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.851 -21.195 9.037 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.883 -19.736 8.982 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.880 -20.017 9.083 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.850 -18.902 9.959 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.222 -18.131 7.738 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.668 -17.431 8.142 1.00 0.00 H new ATOM 613 N LYS A 40 -12.823 -22.627 6.704 1.00 0.00 N ATOM 614 CA LYS A 40 -13.370 -23.909 6.275 1.00 0.00 C ATOM 615 C LYS A 40 -13.701 -24.788 7.477 1.00 0.00 C ATOM 616 O LYS A 40 -12.807 -25.253 8.185 1.00 0.00 O ATOM 617 CB LYS A 40 -12.377 -24.630 5.360 1.00 0.00 C ATOM 618 CG LYS A 40 -12.228 -23.982 3.995 1.00 0.00 C ATOM 619 CD LYS A 40 -13.354 -24.386 3.059 1.00 0.00 C ATOM 620 CE LYS A 40 -12.956 -24.215 1.601 1.00 0.00 C ATOM 621 NZ LYS A 40 -14.138 -23.974 0.728 1.00 0.00 N ATOM 0 H LYS A 40 -11.878 -22.678 7.084 1.00 0.00 H new ATOM 0 HA LYS A 40 -14.290 -23.717 5.723 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -11.402 -24.660 5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -12.700 -25.663 5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -12.217 -22.898 4.105 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -11.271 -24.268 3.558 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -13.626 -25.425 3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -14.237 -23.783 3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.261 -23.380 1.510 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.429 -25.107 1.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -13.825 -23.863 -0.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -14.790 -24.782 0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -14.626 -23.109 1.036 1.00 0.00 H new ATOM 635 N THR A 41 -14.992 -25.015 7.701 1.00 0.00 N ATOM 636 CA THR A 41 -15.440 -25.839 8.816 1.00 0.00 C ATOM 637 C THR A 41 -16.028 -27.157 8.325 1.00 0.00 C ATOM 638 O THR A 41 -17.079 -27.179 7.682 1.00 0.00 O ATOM 639 CB THR A 41 -16.494 -25.106 9.668 1.00 0.00 C ATOM 640 OG1 THR A 41 -16.005 -23.814 10.046 1.00 0.00 O ATOM 641 CG2 THR A 41 -16.837 -25.909 10.914 1.00 0.00 C ATOM 0 H THR A 41 -15.745 -24.639 7.125 1.00 0.00 H new ATOM 0 HA THR A 41 -14.563 -26.042 9.431 1.00 0.00 H new ATOM 0 HB THR A 41 -17.398 -24.991 9.069 1.00 0.00 H new ATOM 0 HG1 THR A 41 -16.681 -23.353 10.586 1.00 0.00 H new ATOM 0 HG21 THR A 41 -17.583 -25.371 11.499 1.00 0.00 H new ATOM 0 HG22 THR A 41 -17.236 -26.881 10.622 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.938 -26.051 11.514 1.00 0.00 H new TER 649 THR A 41