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+ -172:sc= -0.0891 (180deg=-0.35) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= -0.0346 (180deg=-0.346) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.278 K(o=-0.28,f=-0.99) USER MOD Single : A 15 HIS : no HE2:sc= -1.73 K(o=-1.7,f=-4.5!) 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+ 165:sc= -0.414 (180deg=-0.673) USER MOD Single : A 38 THR OG1 : rot -85:sc= 0.0527 USER MOD Single : A 40 LYS NZ :NH3+ -133:sc= -0.144 (180deg=-1.23) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.617 -1.594 -2.909 1.00 0.00 N ATOM 2 CA SER A 1 5.025 -2.822 -2.237 1.00 0.00 C ATOM 3 C SER A 1 3.949 -3.896 -2.366 1.00 0.00 C ATOM 4 O SER A 1 4.239 -5.090 -2.304 1.00 0.00 O ATOM 5 CB SER A 1 5.314 -2.548 -0.759 1.00 0.00 C ATOM 6 OG SER A 1 5.292 -3.747 -0.005 1.00 0.00 O ATOM 0 H1 SER A 1 5.414 -0.926 -2.926 1.00 0.00 H new ATOM 0 H2 SER A 1 4.327 -1.812 -3.884 1.00 0.00 H new ATOM 0 H3 SER A 1 3.819 -1.167 -2.397 1.00 0.00 H new ATOM 0 HA SER A 1 5.934 -3.184 -2.717 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.288 -2.069 -0.658 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.574 -1.852 -0.363 1.00 0.00 H new ATOM 0 HG SER A 1 5.481 -3.546 0.935 1.00 0.00 H new ATOM 12 N GLU A 2 2.706 -3.460 -2.545 1.00 0.00 N ATOM 13 CA GLU A 2 1.586 -4.383 -2.681 1.00 0.00 C ATOM 14 C GLU A 2 0.514 -3.806 -3.602 1.00 0.00 C ATOM 15 O GLU A 2 0.156 -2.633 -3.497 1.00 0.00 O ATOM 16 CB GLU A 2 0.982 -4.694 -1.310 1.00 0.00 C ATOM 17 CG GLU A 2 1.707 -5.800 -0.562 1.00 0.00 C ATOM 18 CD GLU A 2 1.159 -6.016 0.835 1.00 0.00 C ATOM 19 OE1 GLU A 2 -0.070 -6.184 0.972 1.00 0.00 O ATOM 20 OE2 GLU A 2 1.961 -6.017 1.793 1.00 0.00 O ATOM 0 H GLU A 2 2.450 -2.474 -2.599 1.00 0.00 H new ATOM 0 HA GLU A 2 1.962 -5.306 -3.122 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.994 -3.788 -0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.062 -4.978 -1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.627 -6.729 -1.127 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.767 -5.556 -0.499 1.00 0.00 H new ATOM 27 N ASP A 3 0.007 -4.639 -4.504 1.00 0.00 N ATOM 28 CA ASP A 3 -1.024 -4.213 -5.444 1.00 0.00 C ATOM 29 C ASP A 3 -2.219 -5.160 -5.405 1.00 0.00 C ATOM 30 O ASP A 3 -2.167 -6.266 -5.945 1.00 0.00 O ATOM 31 CB ASP A 3 -0.455 -4.148 -6.862 1.00 0.00 C ATOM 32 CG ASP A 3 -1.343 -3.360 -7.806 1.00 0.00 C ATOM 33 OD1 ASP A 3 -1.835 -2.286 -7.400 1.00 0.00 O ATOM 34 OD2 ASP A 3 -1.546 -3.818 -8.950 1.00 0.00 O ATOM 0 H ASP A 3 0.293 -5.613 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.361 -3.219 -5.150 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.535 -3.692 -6.833 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.328 -5.160 -7.246 1.00 0.00 H new ATOM 39 N CYS A 4 -3.295 -4.720 -4.761 1.00 0.00 N ATOM 40 CA CYS A 4 -4.504 -5.528 -4.650 1.00 0.00 C ATOM 41 C CYS A 4 -5.635 -4.729 -4.009 1.00 0.00 C ATOM 42 O CYS A 4 -5.398 -3.707 -3.363 1.00 0.00 O ATOM 43 CB CYS A 4 -4.226 -6.788 -3.828 1.00 0.00 C ATOM 44 SG CYS A 4 -3.642 -6.458 -2.134 1.00 0.00 S ATOM 0 H CYS A 4 -3.354 -3.808 -4.308 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.811 -5.818 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.137 -7.384 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.480 -7.390 -4.347 1.00 0.00 H new ATOM 49 N ILE A 5 -6.863 -5.202 -4.192 1.00 0.00 N ATOM 50 CA ILE A 5 -8.030 -4.533 -3.630 1.00 0.00 C ATOM 51 C ILE A 5 -8.230 -4.911 -2.167 1.00 0.00 C ATOM 52 O ILE A 5 -8.243 -6.086 -1.799 1.00 0.00 O ATOM 53 CB ILE A 5 -9.309 -4.877 -4.417 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.047 -4.790 -5.922 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.444 -3.946 -4.016 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.304 -4.613 -6.744 1.00 0.00 C ATOM 0 H ILE A 5 -7.076 -6.045 -4.725 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.845 -3.461 -3.703 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.602 -5.899 -4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.374 -3.955 -6.118 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.535 -5.696 -6.247 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.341 -4.201 -4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.643 -4.054 -2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.162 -2.915 -4.230 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.043 -4.559 -7.801 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.970 -5.460 -6.577 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.806 -3.692 -6.447 1.00 0.00 H new ATOM 68 N PRO A 6 -8.391 -3.892 -1.309 1.00 0.00 N ATOM 69 CA PRO A 6 -8.595 -4.092 0.129 1.00 0.00 C ATOM 70 C PRO A 6 -9.959 -4.700 0.441 1.00 0.00 C ATOM 71 O PRO A 6 -10.682 -5.125 -0.460 1.00 0.00 O ATOM 72 CB PRO A 6 -8.497 -2.676 0.702 1.00 0.00 C ATOM 73 CG PRO A 6 -8.874 -1.783 -0.429 1.00 0.00 C ATOM 74 CD PRO A 6 -8.387 -2.466 -1.677 1.00 0.00 C ATOM 0 HA PRO A 6 -7.870 -4.788 0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.168 -2.545 1.551 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.489 -2.461 1.057 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.953 -1.631 -0.463 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.417 -0.800 -0.319 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.042 -2.268 -2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.390 -2.126 -1.958 1.00 0.00 H new ATOM 82 N LYS A 7 -10.305 -4.737 1.723 1.00 0.00 N ATOM 83 CA LYS A 7 -11.582 -5.291 2.156 1.00 0.00 C ATOM 84 C LYS A 7 -12.713 -4.293 1.926 1.00 0.00 C ATOM 85 O LYS A 7 -12.738 -3.220 2.528 1.00 0.00 O ATOM 86 CB LYS A 7 -11.520 -5.676 3.635 1.00 0.00 C ATOM 87 CG LYS A 7 -12.528 -6.741 4.030 1.00 0.00 C ATOM 88 CD LYS A 7 -12.442 -7.071 5.511 1.00 0.00 C ATOM 89 CE LYS A 7 -12.742 -5.853 6.371 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.498 -5.198 6.859 1.00 0.00 N ATOM 0 H LYS A 7 -9.718 -4.389 2.481 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.782 -6.184 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.517 -6.034 3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.689 -4.786 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.534 -6.397 3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.353 -7.644 3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.146 -7.868 5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.445 -7.446 5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.327 -5.137 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.353 -6.152 7.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.661 -4.176 6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.232 -5.601 7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.730 -5.358 6.176 1.00 0.00 H new ATOM 104 N TRP A 8 -13.648 -4.656 1.055 1.00 0.00 N ATOM 105 CA TRP A 8 -14.783 -3.792 0.748 1.00 0.00 C ATOM 106 C TRP A 8 -14.318 -2.495 0.094 1.00 0.00 C ATOM 107 O TRP A 8 -14.317 -1.437 0.723 1.00 0.00 O ATOM 108 CB TRP A 8 -15.573 -3.482 2.021 1.00 0.00 C ATOM 109 CG TRP A 8 -15.892 -4.700 2.834 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.264 -5.926 2.361 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.868 -4.808 4.261 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.474 -6.790 3.409 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.236 -6.129 4.585 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.569 -3.919 5.297 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.314 -6.578 5.901 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.647 -4.366 6.602 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.017 -5.686 6.895 1.00 0.00 C ATOM 0 H TRP A 8 -13.643 -5.542 0.549 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.430 -4.319 0.047 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.002 -2.785 2.634 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.502 -2.981 1.750 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.377 -6.179 1.317 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.761 -7.765 3.325 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.282 -2.900 5.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.599 -7.595 6.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.419 -3.687 7.410 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.069 -6.005 7.926 1.00 0.00 H new ATOM 128 N LYS A 9 -13.925 -2.584 -1.171 1.00 0.00 N ATOM 129 CA LYS A 9 -13.460 -1.417 -1.912 1.00 0.00 C ATOM 130 C LYS A 9 -14.258 -1.236 -3.199 1.00 0.00 C ATOM 131 O LYS A 9 -14.280 -0.152 -3.780 1.00 0.00 O ATOM 132 CB LYS A 9 -11.971 -1.555 -2.238 1.00 0.00 C ATOM 133 CG LYS A 9 -11.215 -0.238 -2.195 1.00 0.00 C ATOM 134 CD LYS A 9 -11.552 0.638 -3.389 1.00 0.00 C ATOM 135 CE LYS A 9 -10.378 1.521 -3.783 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.510 2.031 -5.176 1.00 0.00 N ATOM 0 H LYS A 9 -13.919 -3.453 -1.706 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.609 -0.537 -1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.516 -2.249 -1.532 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.864 -1.994 -3.230 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.458 0.292 -1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.143 -0.433 -2.177 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.835 0.010 -4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.414 1.262 -3.152 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.309 2.362 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.451 0.955 -3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.690 2.628 -5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.550 1.229 -5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.382 2.592 -5.259 1.00 0.00 H new ATOM 150 N GLY A 10 -14.914 -2.305 -3.639 1.00 0.00 N ATOM 151 CA GLY A 10 -15.706 -2.242 -4.853 1.00 0.00 C ATOM 152 C GLY A 10 -14.981 -2.826 -6.049 1.00 0.00 C ATOM 153 O GLY A 10 -14.055 -2.215 -6.583 1.00 0.00 O ATOM 0 H GLY A 10 -14.911 -3.214 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.642 -2.780 -4.701 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.965 -1.204 -5.061 1.00 0.00 H new ATOM 157 N CYS A 11 -15.400 -4.015 -6.471 1.00 0.00 N ATOM 158 CA CYS A 11 -14.783 -4.683 -7.610 1.00 0.00 C ATOM 159 C CYS A 11 -15.820 -4.994 -8.686 1.00 0.00 C ATOM 160 O CYS A 11 -16.151 -6.155 -8.928 1.00 0.00 O ATOM 161 CB CYS A 11 -14.097 -5.975 -7.160 1.00 0.00 C ATOM 162 SG CYS A 11 -15.074 -6.964 -5.983 1.00 0.00 S ATOM 0 H CYS A 11 -16.165 -4.535 -6.041 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.037 -4.011 -8.033 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.881 -6.584 -8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.140 -5.725 -6.702 1.00 0.00 H new ATOM 167 N VAL A 12 -16.329 -3.948 -9.329 1.00 0.00 N ATOM 168 CA VAL A 12 -17.327 -4.108 -10.380 1.00 0.00 C ATOM 169 C VAL A 12 -16.672 -4.450 -11.713 1.00 0.00 C ATOM 170 O VAL A 12 -17.345 -4.842 -12.665 1.00 0.00 O ATOM 171 CB VAL A 12 -18.174 -2.832 -10.549 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.066 -2.619 -9.335 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.278 -1.625 -10.780 1.00 0.00 C ATOM 0 H VAL A 12 -16.067 -2.981 -9.140 1.00 0.00 H new ATOM 0 HA VAL A 12 -17.977 -4.929 -10.077 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.813 -2.954 -11.423 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.657 -1.713 -9.472 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.733 -3.473 -9.219 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.448 -2.518 -8.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.893 -0.733 -10.897 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.612 -1.497 -9.926 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.686 -1.779 -11.682 1.00 0.00 H new ATOM 183 N ASN A 13 -15.353 -4.299 -11.773 1.00 0.00 N ATOM 184 CA ASN A 13 -14.605 -4.592 -12.991 1.00 0.00 C ATOM 185 C ASN A 13 -13.265 -5.243 -12.663 1.00 0.00 C ATOM 186 O ASN A 13 -12.390 -5.355 -13.522 1.00 0.00 O ATOM 187 CB ASN A 13 -14.379 -3.311 -13.796 1.00 0.00 C ATOM 188 CG ASN A 13 -13.160 -2.540 -13.327 1.00 0.00 C ATOM 189 OD1 ASN A 13 -12.049 -2.761 -13.809 1.00 0.00 O ATOM 190 ND2 ASN A 13 -13.363 -1.631 -12.381 1.00 0.00 N ATOM 0 H ASN A 13 -14.780 -3.976 -10.993 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.191 -5.290 -13.589 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.262 -3.563 -14.850 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -15.261 -2.675 -13.716 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.581 -1.082 -12.025 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -14.301 -1.481 -12.010 1.00 0.00 H new ATOM 197 N ARG A 14 -13.111 -5.671 -11.414 1.00 0.00 N ATOM 198 CA ARG A 14 -11.877 -6.310 -10.972 1.00 0.00 C ATOM 199 C ARG A 14 -12.156 -7.323 -9.865 1.00 0.00 C ATOM 200 O ARG A 14 -11.790 -7.111 -8.708 1.00 0.00 O ATOM 201 CB ARG A 14 -10.882 -5.259 -10.476 1.00 0.00 C ATOM 202 CG ARG A 14 -10.240 -4.454 -11.594 1.00 0.00 C ATOM 203 CD ARG A 14 -8.750 -4.262 -11.357 1.00 0.00 C ATOM 204 NE ARG A 14 -8.232 -3.086 -12.051 1.00 0.00 N ATOM 205 CZ ARG A 14 -6.942 -2.883 -12.290 1.00 0.00 C ATOM 206 NH1 ARG A 14 -6.042 -3.773 -11.895 1.00 0.00 N ATOM 207 NH2 ARG A 14 -6.548 -1.787 -12.928 1.00 0.00 N ATOM 0 H ARG A 14 -13.825 -5.587 -10.691 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.445 -6.836 -11.823 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.394 -4.578 -9.797 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.100 -5.754 -9.901 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.396 -4.962 -12.546 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.726 -3.481 -11.669 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.563 -4.163 -10.288 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.212 -5.148 -11.694 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.898 -2.382 -12.370 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.340 -4.617 -11.406 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.052 -3.614 -12.080 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.237 -1.100 -13.235 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.557 -1.632 -13.111 1.00 0.00 H new ATOM 221 N HIS A 15 -12.806 -8.424 -10.228 1.00 0.00 N ATOM 222 CA HIS A 15 -13.135 -9.470 -9.266 1.00 0.00 C ATOM 223 C HIS A 15 -11.885 -10.247 -8.861 1.00 0.00 C ATOM 224 O HIS A 15 -11.605 -10.416 -7.675 1.00 0.00 O ATOM 225 CB HIS A 15 -14.174 -10.425 -9.854 1.00 0.00 C ATOM 226 CG HIS A 15 -15.518 -9.795 -10.057 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.692 -8.573 -10.672 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.757 -10.226 -9.724 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.979 -8.279 -10.707 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.648 -9.267 -10.138 1.00 0.00 N ATOM 0 H HIS A 15 -13.115 -8.615 -11.181 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.551 -8.995 -8.378 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.810 -10.801 -10.810 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.281 -11.285 -9.193 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -14.943 -7.987 -11.042 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.000 -11.153 -9.225 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.411 -7.384 -11.129 1.00 0.00 H new ATOM 238 N GLY A 16 -11.139 -10.718 -9.856 1.00 0.00 N ATOM 239 CA GLY A 16 -9.929 -11.472 -9.582 1.00 0.00 C ATOM 240 C GLY A 16 -8.716 -10.580 -9.413 1.00 0.00 C ATOM 241 O GLY A 16 -7.695 -10.778 -10.072 1.00 0.00 O ATOM 0 H GLY A 16 -11.351 -10.591 -10.846 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.070 -12.063 -8.677 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.750 -12.174 -10.397 1.00 0.00 H new ATOM 245 N ASP A 17 -8.827 -9.595 -8.529 1.00 0.00 N ATOM 246 CA ASP A 17 -7.730 -8.668 -8.275 1.00 0.00 C ATOM 247 C ASP A 17 -7.696 -8.255 -6.807 1.00 0.00 C ATOM 248 O ASP A 17 -6.988 -7.321 -6.430 1.00 0.00 O ATOM 249 CB ASP A 17 -7.864 -7.430 -9.163 1.00 0.00 C ATOM 250 CG ASP A 17 -7.409 -7.687 -10.587 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.206 -7.501 -10.868 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.255 -8.075 -11.419 1.00 0.00 O ATOM 0 H ASP A 17 -9.666 -9.418 -7.976 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.795 -9.176 -8.512 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.904 -7.102 -9.170 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.276 -6.616 -8.738 1.00 0.00 H new ATOM 257 N CYS A 18 -8.467 -8.956 -5.982 1.00 0.00 N ATOM 258 CA CYS A 18 -8.527 -8.661 -4.556 1.00 0.00 C ATOM 259 C CYS A 18 -7.289 -9.192 -3.838 1.00 0.00 C ATOM 260 O CYS A 18 -6.612 -10.095 -4.330 1.00 0.00 O ATOM 261 CB CYS A 18 -9.788 -9.272 -3.941 1.00 0.00 C ATOM 262 SG CYS A 18 -11.302 -8.991 -4.914 1.00 0.00 S ATOM 0 H CYS A 18 -9.059 -9.732 -6.277 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.559 -7.578 -4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.639 -10.345 -3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.929 -8.859 -2.942 1.00 0.00 H new ATOM 267 N CYS A 19 -6.999 -8.624 -2.672 1.00 0.00 N ATOM 268 CA CYS A 19 -5.844 -9.038 -1.886 1.00 0.00 C ATOM 269 C CYS A 19 -5.942 -10.514 -1.511 1.00 0.00 C ATOM 270 O CYS A 19 -7.033 -11.079 -1.458 1.00 0.00 O ATOM 271 CB CYS A 19 -5.729 -8.185 -0.621 1.00 0.00 C ATOM 272 SG CYS A 19 -5.238 -6.458 -0.930 1.00 0.00 S ATOM 0 H CYS A 19 -7.549 -7.875 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.951 -8.895 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.688 -8.192 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.002 -8.644 0.049 1.00 0.00 H new ATOM 277 N GLU A 20 -4.793 -11.130 -1.250 1.00 0.00 N ATOM 278 CA GLU A 20 -4.750 -12.540 -0.880 1.00 0.00 C ATOM 279 C GLU A 20 -5.703 -12.828 0.277 1.00 0.00 C ATOM 280 O GLU A 20 -5.508 -12.345 1.391 1.00 0.00 O ATOM 281 CB GLU A 20 -3.326 -12.946 -0.495 1.00 0.00 C ATOM 282 CG GLU A 20 -3.192 -14.411 -0.117 1.00 0.00 C ATOM 283 CD GLU A 20 -1.797 -14.765 0.360 1.00 0.00 C ATOM 284 OE1 GLU A 20 -1.230 -13.992 1.161 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.272 -15.815 -0.067 1.00 0.00 O ATOM 0 H GLU A 20 -3.881 -10.675 -1.288 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.066 -13.126 -1.743 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.658 -12.732 -1.330 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.996 -12.332 0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.911 -14.647 0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.445 -15.029 -0.978 1.00 0.00 H new ATOM 292 N GLY A 21 -6.736 -13.619 0.002 1.00 0.00 N ATOM 293 CA GLY A 21 -7.705 -13.957 1.028 1.00 0.00 C ATOM 294 C GLY A 21 -9.011 -13.206 0.862 1.00 0.00 C ATOM 295 O GLY A 21 -9.834 -13.169 1.778 1.00 0.00 O ATOM 0 H GLY A 21 -6.919 -14.032 -0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.900 -15.029 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.284 -13.735 2.008 1.00 0.00 H new ATOM 299 N LEU A 22 -9.202 -12.605 -0.307 1.00 0.00 N ATOM 300 CA LEU A 22 -10.417 -11.850 -0.589 1.00 0.00 C ATOM 301 C LEU A 22 -11.150 -12.428 -1.795 1.00 0.00 C ATOM 302 O LEU A 22 -10.528 -12.954 -2.717 1.00 0.00 O ATOM 303 CB LEU A 22 -10.080 -10.379 -0.839 1.00 0.00 C ATOM 304 CG LEU A 22 -9.493 -9.613 0.347 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.414 -8.127 0.037 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.322 -9.855 1.601 1.00 0.00 C ATOM 0 H LEU A 22 -8.531 -12.626 -1.075 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.071 -11.924 0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.373 -10.325 -1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.988 -9.869 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.482 -9.979 0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.994 -7.599 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.778 -7.970 -0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.414 -7.745 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.890 -9.302 2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.344 -9.517 1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.326 -10.920 1.835 1.00 0.00 H new ATOM 318 N GLU A 23 -12.476 -12.324 -1.782 1.00 0.00 N ATOM 319 CA GLU A 23 -13.292 -12.835 -2.876 1.00 0.00 C ATOM 320 C GLU A 23 -14.399 -11.848 -3.237 1.00 0.00 C ATOM 321 O GLU A 23 -15.246 -11.516 -2.407 1.00 0.00 O ATOM 322 CB GLU A 23 -13.903 -14.186 -2.498 1.00 0.00 C ATOM 323 CG GLU A 23 -14.514 -14.210 -1.107 1.00 0.00 C ATOM 324 CD GLU A 23 -15.652 -15.205 -0.987 1.00 0.00 C ATOM 325 OE1 GLU A 23 -15.583 -16.267 -1.641 1.00 0.00 O ATOM 326 OE2 GLU A 23 -16.612 -14.922 -0.241 1.00 0.00 O ATOM 0 H GLU A 23 -13.007 -11.891 -1.026 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.647 -12.966 -3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.671 -14.445 -3.227 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.132 -14.954 -2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.741 -14.458 -0.379 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.879 -13.214 -0.857 1.00 0.00 H new ATOM 333 N CYS A 24 -14.384 -11.381 -4.481 1.00 0.00 N ATOM 334 CA CYS A 24 -15.385 -10.431 -4.953 1.00 0.00 C ATOM 335 C CYS A 24 -16.789 -11.016 -4.834 1.00 0.00 C ATOM 336 O CYS A 24 -17.132 -11.977 -5.522 1.00 0.00 O ATOM 337 CB CYS A 24 -15.103 -10.043 -6.406 1.00 0.00 C ATOM 338 SG CYS A 24 -15.911 -8.497 -6.932 1.00 0.00 S ATOM 0 H CYS A 24 -13.690 -11.645 -5.180 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.328 -9.540 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.026 -9.942 -6.542 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.432 -10.852 -7.058 1.00 0.00 H new ATOM 343 N TRP A 25 -17.596 -10.428 -3.958 1.00 0.00 N ATOM 344 CA TRP A 25 -18.963 -10.890 -3.749 1.00 0.00 C ATOM 345 C TRP A 25 -19.967 -9.905 -4.337 1.00 0.00 C ATOM 346 O TRP A 25 -19.723 -8.698 -4.368 1.00 0.00 O ATOM 347 CB TRP A 25 -19.235 -11.084 -2.256 1.00 0.00 C ATOM 348 CG TRP A 25 -20.570 -11.704 -1.971 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.620 -11.124 -1.319 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.996 -13.023 -2.328 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.673 -12.003 -1.248 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.316 -13.175 -1.861 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.392 -14.090 -2.998 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.039 -14.351 -2.043 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.111 -15.257 -3.177 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.423 -15.380 -2.702 1.00 0.00 C ATOM 0 H TRP A 25 -17.327 -9.631 -3.381 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.079 -11.846 -4.260 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.452 -11.712 -1.830 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.177 -10.118 -1.755 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.622 -10.121 -0.918 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.575 -11.814 -0.810 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.381 -14.005 -3.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.050 -14.448 -1.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.653 -16.089 -3.692 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.959 -16.305 -2.859 1.00 0.00 H new ATOM 367 N LYS A 26 -21.097 -10.425 -4.803 1.00 0.00 N ATOM 368 CA LYS A 26 -22.140 -9.591 -5.389 1.00 0.00 C ATOM 369 C LYS A 26 -23.260 -9.336 -4.386 1.00 0.00 C ATOM 370 O LYS A 26 -23.583 -10.199 -3.569 1.00 0.00 O ATOM 371 CB LYS A 26 -22.707 -10.255 -6.645 1.00 0.00 C ATOM 372 CG LYS A 26 -23.960 -9.582 -7.176 1.00 0.00 C ATOM 373 CD LYS A 26 -24.029 -9.647 -8.693 1.00 0.00 C ATOM 374 CE LYS A 26 -25.425 -9.322 -9.202 1.00 0.00 C ATOM 375 NZ LYS A 26 -25.518 -9.447 -10.683 1.00 0.00 N ATOM 0 H LYS A 26 -21.314 -11.421 -4.786 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.695 -8.634 -5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -21.944 -10.250 -7.424 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -22.931 -11.299 -6.424 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -24.841 -10.063 -6.750 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -23.979 -8.541 -6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -23.312 -8.946 -9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.741 -10.643 -9.029 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -26.147 -9.992 -8.735 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -25.693 -8.308 -8.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -26.485 -9.217 -10.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -24.847 -8.790 -11.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -25.287 -10.421 -10.964 1.00 0.00 H new ATOM 389 N ARG A 27 -23.851 -8.147 -4.455 1.00 0.00 N ATOM 390 CA ARG A 27 -24.936 -7.780 -3.553 1.00 0.00 C ATOM 391 C ARG A 27 -25.983 -6.938 -4.276 1.00 0.00 C ATOM 392 O ARG A 27 -25.655 -6.155 -5.168 1.00 0.00 O ATOM 393 CB ARG A 27 -24.389 -7.009 -2.350 1.00 0.00 C ATOM 394 CG ARG A 27 -23.959 -7.904 -1.198 1.00 0.00 C ATOM 395 CD ARG A 27 -23.927 -7.141 0.117 1.00 0.00 C ATOM 396 NE ARG A 27 -25.248 -7.061 0.736 1.00 0.00 N ATOM 397 CZ ARG A 27 -25.447 -6.694 1.997 1.00 0.00 C ATOM 398 NH1 ARG A 27 -24.418 -6.374 2.769 1.00 0.00 N ATOM 399 NH2 ARG A 27 -26.679 -6.645 2.487 1.00 0.00 N ATOM 0 H ARG A 27 -23.597 -7.422 -5.126 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.410 -8.697 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.537 -6.409 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -25.152 -6.316 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -24.645 -8.747 -1.115 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -22.971 -8.316 -1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -23.234 -7.629 0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -23.547 -6.134 -0.057 1.00 0.00 H new ATOM 0 HE ARG A 27 -26.062 -7.300 0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -23.470 -6.409 2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -24.575 -6.093 3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -27.473 -6.889 1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -26.832 -6.363 3.455 1.00 0.00 H new ATOM 413 N ARG A 28 -27.242 -7.105 -3.886 1.00 0.00 N ATOM 414 CA ARG A 28 -28.337 -6.362 -4.498 1.00 0.00 C ATOM 415 C ARG A 28 -28.491 -4.989 -3.850 1.00 0.00 C ATOM 416 O ARG A 28 -28.973 -4.046 -4.478 1.00 0.00 O ATOM 417 CB ARG A 28 -29.645 -7.146 -4.376 1.00 0.00 C ATOM 418 CG ARG A 28 -30.734 -6.663 -5.319 1.00 0.00 C ATOM 419 CD ARG A 28 -30.357 -6.898 -6.773 1.00 0.00 C ATOM 420 NE ARG A 28 -31.533 -7.054 -7.625 1.00 0.00 N ATOM 421 CZ ARG A 28 -31.472 -7.406 -8.905 1.00 0.00 C ATOM 422 NH1 ARG A 28 -30.298 -7.638 -9.477 1.00 0.00 N ATOM 423 NH2 ARG A 28 -32.586 -7.528 -9.615 1.00 0.00 N ATOM 0 H ARG A 28 -27.529 -7.749 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.103 -6.222 -5.553 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.447 -8.200 -4.573 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -30.007 -7.076 -3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.666 -7.181 -5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.913 -5.600 -5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.758 -6.061 -7.132 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.735 -7.790 -6.847 1.00 0.00 H new ATOM 0 HE ARG A 28 -32.451 -6.883 -7.215 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -29.439 -7.546 -8.934 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -30.254 -7.908 -10.460 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -33.491 -7.352 -9.179 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -32.538 -7.798 -10.597 1.00 0.00 H new ATOM 437 N ARG A 29 -28.081 -4.886 -2.590 1.00 0.00 N ATOM 438 CA ARG A 29 -28.176 -3.629 -1.856 1.00 0.00 C ATOM 439 C ARG A 29 -26.934 -2.773 -2.083 1.00 0.00 C ATOM 440 O ARG A 29 -26.993 -1.545 -2.015 1.00 0.00 O ATOM 441 CB ARG A 29 -28.357 -3.900 -0.362 1.00 0.00 C ATOM 442 CG ARG A 29 -29.796 -4.183 0.036 1.00 0.00 C ATOM 443 CD ARG A 29 -30.564 -2.898 0.301 1.00 0.00 C ATOM 444 NE ARG A 29 -31.578 -3.071 1.338 1.00 0.00 N ATOM 445 CZ ARG A 29 -32.764 -3.629 1.120 1.00 0.00 C ATOM 446 NH1 ARG A 29 -33.082 -4.068 -0.090 1.00 0.00 N ATOM 447 NH2 ARG A 29 -33.634 -3.751 2.115 1.00 0.00 N ATOM 0 H ARG A 29 -27.680 -5.657 -2.056 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.044 -3.084 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.737 -4.750 -0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.996 -3.039 0.201 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.290 -4.746 -0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -29.811 -4.808 0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -29.868 -2.115 0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -31.041 -2.564 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 29 -31.364 -2.746 2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.415 -3.978 -0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -33.993 -4.496 -0.254 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -33.392 -3.416 3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -34.544 -4.179 1.947 1.00 0.00 H new ATOM 461 N SER A 30 -25.809 -3.429 -2.351 1.00 0.00 N ATOM 462 CA SER A 30 -24.552 -2.728 -2.582 1.00 0.00 C ATOM 463 C SER A 30 -23.798 -3.339 -3.760 1.00 0.00 C ATOM 464 O SER A 30 -23.949 -4.523 -4.061 1.00 0.00 O ATOM 465 CB SER A 30 -23.680 -2.771 -1.326 1.00 0.00 C ATOM 466 OG SER A 30 -22.600 -1.859 -1.423 1.00 0.00 O ATOM 0 H SER A 30 -25.743 -4.445 -2.413 1.00 0.00 H new ATOM 0 HA SER A 30 -24.782 -1.689 -2.819 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.285 -2.531 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.296 -3.781 -1.181 1.00 0.00 H new ATOM 0 HG SER A 30 -22.059 -1.905 -0.607 1.00 0.00 H new ATOM 472 N PHE A 31 -22.985 -2.522 -4.422 1.00 0.00 N ATOM 473 CA PHE A 31 -22.207 -2.981 -5.567 1.00 0.00 C ATOM 474 C PHE A 31 -21.225 -4.073 -5.155 1.00 0.00 C ATOM 475 O PHE A 31 -20.901 -4.218 -3.977 1.00 0.00 O ATOM 476 CB PHE A 31 -21.451 -1.810 -6.198 1.00 0.00 C ATOM 477 CG PHE A 31 -20.683 -0.987 -5.204 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.472 -1.435 -4.702 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.172 0.235 -4.772 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.763 -0.680 -3.787 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.467 0.995 -3.858 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.262 0.537 -3.364 1.00 0.00 C ATOM 0 H PHE A 31 -22.848 -1.539 -4.185 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.897 -3.397 -6.301 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.761 -2.196 -6.949 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.161 -1.167 -6.718 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.077 -2.385 -5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.115 0.598 -5.154 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.820 -1.041 -3.403 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -20.859 1.947 -3.530 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.711 1.129 -2.648 1.00 0.00 H new ATOM 492 N GLU A 32 -20.755 -4.839 -6.135 1.00 0.00 N ATOM 493 CA GLU A 32 -19.811 -5.919 -5.873 1.00 0.00 C ATOM 494 C GLU A 32 -18.562 -5.392 -5.172 1.00 0.00 C ATOM 495 O GLU A 32 -17.964 -4.406 -5.603 1.00 0.00 O ATOM 496 CB GLU A 32 -19.421 -6.613 -7.180 1.00 0.00 C ATOM 497 CG GLU A 32 -20.607 -6.948 -8.069 1.00 0.00 C ATOM 498 CD GLU A 32 -20.295 -8.043 -9.070 1.00 0.00 C ATOM 499 OE1 GLU A 32 -20.318 -9.228 -8.679 1.00 0.00 O ATOM 500 OE2 GLU A 32 -20.028 -7.714 -10.245 1.00 0.00 O ATOM 0 H GLU A 32 -21.012 -4.732 -7.116 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.297 -6.641 -5.217 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.734 -5.971 -7.732 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.882 -7.531 -6.947 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.446 -7.258 -7.447 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.921 -6.051 -8.603 1.00 0.00 H new ATOM 507 N VAL A 33 -18.174 -6.057 -4.089 1.00 0.00 N ATOM 508 CA VAL A 33 -16.997 -5.657 -3.327 1.00 0.00 C ATOM 509 C VAL A 33 -16.186 -6.872 -2.890 1.00 0.00 C ATOM 510 O VAL A 33 -16.724 -7.970 -2.741 1.00 0.00 O ATOM 511 CB VAL A 33 -17.385 -4.837 -2.082 1.00 0.00 C ATOM 512 CG1 VAL A 33 -18.237 -3.640 -2.476 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.115 -5.713 -1.075 1.00 0.00 C ATOM 0 H VAL A 33 -18.658 -6.875 -3.719 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.390 -5.036 -3.986 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.474 -4.466 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.502 -3.072 -1.584 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.675 -3.002 -3.158 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -19.146 -3.986 -2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.382 -5.118 -0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.020 -6.115 -1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.467 -6.535 -0.770 1.00 0.00 H new ATOM 523 N CYS A 34 -14.889 -6.668 -2.684 1.00 0.00 N ATOM 524 CA CYS A 34 -14.003 -7.746 -2.262 1.00 0.00 C ATOM 525 C CYS A 34 -14.175 -8.042 -0.775 1.00 0.00 C ATOM 526 O CYS A 34 -13.677 -7.307 0.077 1.00 0.00 O ATOM 527 CB CYS A 34 -12.547 -7.381 -2.556 1.00 0.00 C ATOM 528 SG CYS A 34 -12.148 -7.281 -4.331 1.00 0.00 S ATOM 0 H CYS A 34 -14.428 -5.766 -2.803 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.267 -8.641 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.323 -6.422 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.897 -8.121 -2.090 1.00 0.00 H new ATOM 533 N VAL A 35 -14.883 -9.125 -0.471 1.00 0.00 N ATOM 534 CA VAL A 35 -15.120 -9.520 0.912 1.00 0.00 C ATOM 535 C VAL A 35 -14.156 -10.620 1.342 1.00 0.00 C ATOM 536 O VAL A 35 -13.651 -11.391 0.527 1.00 0.00 O ATOM 537 CB VAL A 35 -16.566 -10.012 1.116 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.547 -8.858 0.975 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.894 -11.124 0.131 1.00 0.00 C ATOM 0 H VAL A 35 -15.302 -9.745 -1.164 1.00 0.00 H new ATOM 0 HA VAL A 35 -14.955 -8.635 1.526 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.656 -10.413 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.563 -9.224 1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.324 -8.097 1.723 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.458 -8.425 -0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.919 -11.460 0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.787 -10.751 -0.888 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.211 -11.959 0.285 1.00 0.00 H new ATOM 549 N PRO A 36 -13.893 -10.696 2.656 1.00 0.00 N ATOM 550 CA PRO A 36 -12.988 -11.699 3.225 1.00 0.00 C ATOM 551 C PRO A 36 -13.569 -13.107 3.160 1.00 0.00 C ATOM 552 O PRO A 36 -14.706 -13.341 3.570 1.00 0.00 O ATOM 553 CB PRO A 36 -12.833 -11.251 4.681 1.00 0.00 C ATOM 554 CG PRO A 36 -14.075 -10.481 4.974 1.00 0.00 C ATOM 555 CD PRO A 36 -14.460 -9.809 3.685 1.00 0.00 C ATOM 0 HA PRO A 36 -12.046 -11.755 2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.730 -12.106 5.350 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.944 -10.634 4.813 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.870 -11.140 5.323 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.902 -9.746 5.761 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.542 -9.719 3.586 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.049 -8.802 3.618 1.00 0.00 H new ATOM 563 N LYS A 37 -12.781 -14.044 2.643 1.00 0.00 N ATOM 564 CA LYS A 37 -13.216 -15.431 2.526 1.00 0.00 C ATOM 565 C LYS A 37 -13.726 -15.956 3.864 1.00 0.00 C ATOM 566 O LYS A 37 -13.214 -15.591 4.922 1.00 0.00 O ATOM 567 CB LYS A 37 -12.064 -16.307 2.027 1.00 0.00 C ATOM 568 CG LYS A 37 -11.464 -15.834 0.715 1.00 0.00 C ATOM 569 CD LYS A 37 -10.416 -16.806 0.199 1.00 0.00 C ATOM 570 CE LYS A 37 -9.369 -17.110 1.260 1.00 0.00 C ATOM 571 NZ LYS A 37 -8.061 -17.486 0.656 1.00 0.00 N ATOM 0 H LYS A 37 -11.837 -13.868 2.298 1.00 0.00 H new ATOM 0 HA LYS A 37 -14.033 -15.470 1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.282 -16.332 2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.422 -17.329 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.254 -15.721 -0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.013 -14.851 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.899 -17.732 -0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.931 -16.386 -0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.236 -16.238 1.900 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.722 -17.921 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.317 -17.438 1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.117 -18.455 0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.834 -16.829 -0.117 1.00 0.00 H new ATOM 585 N THR A 38 -14.738 -16.816 3.809 1.00 0.00 N ATOM 586 CA THR A 38 -15.318 -17.392 5.016 1.00 0.00 C ATOM 587 C THR A 38 -14.486 -18.566 5.519 1.00 0.00 C ATOM 588 O THR A 38 -13.707 -19.168 4.780 1.00 0.00 O ATOM 589 CB THR A 38 -16.763 -17.867 4.775 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.924 -18.270 3.410 1.00 0.00 O ATOM 591 CG2 THR A 38 -17.757 -16.764 5.104 1.00 0.00 C ATOM 0 H THR A 38 -15.173 -17.129 2.941 1.00 0.00 H new ATOM 0 HA THR A 38 -15.324 -16.605 5.770 1.00 0.00 H new ATOM 0 HB THR A 38 -16.957 -18.716 5.430 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.130 -17.486 2.860 1.00 0.00 H new ATOM 0 HG21 THR A 38 -18.771 -17.123 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 38 -17.651 -16.479 6.151 1.00 0.00 H new ATOM 0 HG23 THR A 38 -17.562 -15.898 4.471 1.00 0.00 H new ATOM 599 N PRO A 39 -14.654 -18.903 6.807 1.00 0.00 N ATOM 600 CA PRO A 39 -13.927 -20.009 7.437 1.00 0.00 C ATOM 601 C PRO A 39 -14.382 -21.370 6.921 1.00 0.00 C ATOM 602 O PRO A 39 -15.461 -21.850 7.271 1.00 0.00 O ATOM 603 CB PRO A 39 -14.270 -19.859 8.921 1.00 0.00 C ATOM 604 CG PRO A 39 -15.578 -19.147 8.938 1.00 0.00 C ATOM 605 CD PRO A 39 -15.565 -18.229 7.747 1.00 0.00 C ATOM 0 HA PRO A 39 -12.859 -19.967 7.226 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -14.342 -20.830 9.411 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -13.504 -19.292 9.449 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.407 -19.852 8.878 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -15.704 -18.584 9.863 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -16.562 -18.107 7.323 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.206 -17.234 8.010 1.00 0.00 H new ATOM 613 N LYS A 40 -13.554 -21.988 6.086 1.00 0.00 N ATOM 614 CA LYS A 40 -13.870 -23.295 5.521 1.00 0.00 C ATOM 615 C LYS A 40 -12.986 -24.378 6.131 1.00 0.00 C ATOM 616 O LYS A 40 -11.762 -24.345 5.997 1.00 0.00 O ATOM 617 CB LYS A 40 -13.694 -23.273 4.001 1.00 0.00 C ATOM 618 CG LYS A 40 -14.508 -24.333 3.279 1.00 0.00 C ATOM 619 CD LYS A 40 -15.985 -23.981 3.255 1.00 0.00 C ATOM 620 CE LYS A 40 -16.334 -23.120 2.051 1.00 0.00 C ATOM 621 NZ LYS A 40 -16.139 -21.670 2.330 1.00 0.00 N ATOM 0 H LYS A 40 -12.658 -21.605 5.785 1.00 0.00 H new ATOM 0 HA LYS A 40 -14.910 -23.524 5.756 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -13.978 -22.290 3.625 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -12.639 -23.413 3.764 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -14.142 -24.441 2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -14.370 -25.296 3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -16.578 -24.896 3.233 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -16.249 -23.452 4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -15.715 -23.413 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -17.371 -23.299 1.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -16.972 -21.139 2.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -16.015 -21.527 3.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -15.294 -21.331 1.828 1.00 0.00 H new ATOM 635 N THR A 41 -13.613 -25.341 6.800 1.00 0.00 N ATOM 636 CA THR A 41 -12.884 -26.434 7.429 1.00 0.00 C ATOM 637 C THR A 41 -12.833 -27.657 6.520 1.00 0.00 C ATOM 638 O THR A 41 -11.770 -28.240 6.306 1.00 0.00 O ATOM 639 CB THR A 41 -13.521 -26.834 8.773 1.00 0.00 C ATOM 640 OG1 THR A 41 -14.918 -27.091 8.596 1.00 0.00 O ATOM 641 CG2 THR A 41 -13.329 -25.738 9.810 1.00 0.00 C ATOM 0 H THR A 41 -14.625 -25.385 6.920 1.00 0.00 H new ATOM 0 HA THR A 41 -11.870 -26.075 7.608 1.00 0.00 H new ATOM 0 HB THR A 41 -13.028 -27.739 9.128 1.00 0.00 H new ATOM 0 HG1 THR A 41 -15.315 -27.346 9.455 1.00 0.00 H new ATOM 0 HG21 THR A 41 -13.787 -26.043 10.751 1.00 0.00 H new ATOM 0 HG22 THR A 41 -12.264 -25.566 9.964 1.00 0.00 H new ATOM 0 HG23 THR A 41 -13.798 -24.819 9.459 1.00 0.00 H new TER 649 THR A 41