USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 34 THR OG1 : rot 114:sc= 1.28 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 1.06 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 GLN : amide:sc= -3.99! C(o=-4!,f=-6.6!) USER MOD Set 3.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 26 ASN : amide:sc= -2.73! K(o=-13!,f=-15) USER MOD Set 3.3: A 28 GLN : amide:sc= -10.2! C(o=-13!,f=-15!) USER MOD Single : A 1 CYS N :NH3+ -131:sc= 0.0546 (180deg=-0.000838) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -159:sc= -0.127 (180deg=-0.398) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.57 F(o=-1.9,f=-0.57) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc=-0.00792 (180deg=-0.106) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 173:sc= -9.77! (180deg=-10.3!) USER MOD Single : A 19 LYS NZ :NH3+ -116:sc= -1.07 (180deg=-1.66) USER MOD Single : A 22 TYR OH : rot 19:sc= 0.0549 USER MOD Single : A 33 SER OG : rot 46:sc= 0.069 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.280 -1.846 0.232 1.00 1.00 N ATOM 2 CA CYS A 1 2.956 -1.493 -1.047 1.00 1.00 C ATOM 3 C CYS A 1 4.286 -0.812 -0.749 1.00 1.00 C ATOM 4 O CYS A 1 4.575 -0.475 0.398 1.00 1.00 O ATOM 5 CB CYS A 1 2.084 -0.560 -1.884 1.00 1.00 C ATOM 6 SG CYS A 1 2.512 -0.597 -3.628 1.00 1.00 S ATOM 0 H1 CYS A 1 1.968 -2.838 0.198 1.00 1.00 H new ATOM 0 H2 CYS A 1 2.944 -1.719 1.022 1.00 1.00 H new ATOM 0 H3 CYS A 1 1.455 -1.228 0.371 1.00 1.00 H new ATOM 0 HA CYS A 1 3.126 -2.409 -1.612 1.00 1.00 H new ATOM 0 HB2 CYS A 1 1.038 -0.841 -1.764 1.00 1.00 H new ATOM 0 HB3 CYS A 1 2.185 0.459 -1.510 1.00 1.00 H new ATOM 13 N ALA A 2 5.092 -0.607 -1.785 1.00 1.00 N ATOM 14 CA ALA A 2 6.390 0.039 -1.625 1.00 1.00 C ATOM 15 C ALA A 2 6.745 0.833 -2.874 1.00 1.00 C ATOM 16 O ALA A 2 5.978 0.870 -3.837 1.00 1.00 O ATOM 17 CB ALA A 2 7.464 -1.009 -1.352 1.00 1.00 C ATOM 0 H ALA A 2 4.870 -0.878 -2.743 1.00 1.00 H new ATOM 0 HA ALA A 2 6.336 0.724 -0.779 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.430 -0.518 -1.234 1.00 1.00 H new ATOM 0 HB2 ALA A 2 7.219 -1.552 -0.439 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.512 -1.707 -2.188 1.00 1.00 H new ATOM 23 N LYS A 3 7.912 1.465 -2.854 1.00 1.00 N ATOM 24 CA LYS A 3 8.373 2.258 -3.988 1.00 1.00 C ATOM 25 C LYS A 3 9.458 1.505 -4.745 1.00 1.00 C ATOM 26 O LYS A 3 9.810 0.381 -4.386 1.00 1.00 O ATOM 27 CB LYS A 3 8.915 3.599 -3.501 1.00 1.00 C ATOM 28 CG LYS A 3 7.783 4.584 -3.219 1.00 1.00 C ATOM 29 CD LYS A 3 7.584 4.781 -1.718 1.00 1.00 C ATOM 30 CE LYS A 3 7.415 6.258 -1.372 1.00 1.00 C ATOM 31 NZ LYS A 3 6.466 6.442 -0.238 1.00 1.00 N ATOM 0 H LYS A 3 8.557 1.444 -2.064 1.00 1.00 H new ATOM 0 HA LYS A 3 7.532 2.437 -4.658 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.504 3.449 -2.596 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.586 4.017 -4.252 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.006 5.542 -3.688 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.859 4.218 -3.666 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.706 4.225 -1.389 1.00 1.00 H new ATOM 0 HD3 LYS A 3 8.439 4.374 -1.179 1.00 1.00 H new ATOM 0 HE2 LYS A 3 8.383 6.686 -1.112 1.00 1.00 H new ATOM 0 HE3 LYS A 3 7.051 6.799 -2.245 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 6.371 7.456 -0.026 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.536 6.054 -0.497 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 6.827 5.945 0.601 1.00 1.00 H new ATOM 45 N LYS A 4 9.984 2.125 -5.793 1.00 1.00 N ATOM 46 CA LYS A 4 11.029 1.507 -6.600 1.00 1.00 C ATOM 47 C LYS A 4 12.341 1.467 -5.828 1.00 1.00 C ATOM 48 O LYS A 4 12.664 2.392 -5.084 1.00 1.00 O ATOM 49 CB LYS A 4 11.212 2.282 -7.901 1.00 1.00 C ATOM 50 CG LYS A 4 10.139 1.909 -8.919 1.00 1.00 C ATOM 51 CD LYS A 4 10.450 2.501 -10.291 1.00 1.00 C ATOM 52 CE LYS A 4 9.834 3.889 -10.445 1.00 1.00 C ATOM 53 NZ LYS A 4 8.345 3.831 -10.382 1.00 1.00 N ATOM 0 H LYS A 4 9.705 3.055 -6.105 1.00 1.00 H new ATOM 0 HA LYS A 4 10.730 0.485 -6.834 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.170 3.352 -7.699 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.199 2.075 -8.316 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.068 0.824 -8.996 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.169 2.268 -8.577 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.530 2.562 -10.427 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.067 1.842 -11.070 1.00 1.00 H new ATOM 0 HE2 LYS A 4 10.208 4.545 -9.659 1.00 1.00 H new ATOM 0 HE3 LYS A 4 10.143 4.323 -11.396 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 7.945 4.680 -10.830 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 8.009 2.984 -10.884 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 8.041 3.788 -9.388 1.00 1.00 H new ATOM 67 N ARG A 5 13.094 0.387 -6.010 1.00 1.00 N ATOM 68 CA ARG A 5 14.375 0.219 -5.333 1.00 1.00 C ATOM 69 C ARG A 5 14.170 -0.268 -3.903 1.00 1.00 C ATOM 70 O ARG A 5 15.134 -0.553 -3.193 1.00 1.00 O ATOM 71 CB ARG A 5 15.138 1.540 -5.325 1.00 1.00 C ATOM 72 CG ARG A 5 15.002 2.268 -6.660 1.00 1.00 C ATOM 73 CD ARG A 5 14.411 3.663 -6.471 1.00 1.00 C ATOM 74 NE ARG A 5 15.176 4.644 -7.234 1.00 1.00 N ATOM 75 CZ ARG A 5 15.069 4.740 -8.555 1.00 1.00 C ATOM 76 NH1 ARG A 5 14.339 3.861 -9.228 1.00 1.00 N ATOM 77 NH2 ARG A 5 15.693 5.712 -9.204 1.00 1.00 N ATOM 0 H ARG A 5 12.838 -0.387 -6.623 1.00 1.00 H new ATOM 0 HA ARG A 5 14.954 -0.529 -5.875 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.762 2.175 -4.522 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.191 1.353 -5.116 1.00 1.00 H new ATOM 0 HG2 ARG A 5 15.980 2.346 -7.136 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.367 1.689 -7.330 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.370 3.672 -6.795 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.418 3.928 -5.414 1.00 1.00 H new ATOM 0 HE ARG A 5 15.810 5.273 -6.740 1.00 1.00 H new ATOM 0 HH11 ARG A 5 13.859 3.110 -8.732 1.00 1.00 H new ATOM 0 HH12 ARG A 5 14.258 3.936 -10.242 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.257 6.389 -8.690 1.00 1.00 H new ATOM 0 HH22 ARG A 5 15.609 5.784 -10.218 1.00 1.00 H new ATOM 91 N ASN A 6 12.912 -0.363 -3.483 1.00 1.00 N ATOM 92 CA ASN A 6 12.588 -0.817 -2.137 1.00 1.00 C ATOM 93 C ASN A 6 12.299 -2.312 -2.138 1.00 1.00 C ATOM 94 O ASN A 6 11.415 -2.781 -2.854 1.00 1.00 O ATOM 95 CB ASN A 6 11.376 -0.052 -1.617 1.00 1.00 C ATOM 96 CG ASN A 6 11.789 1.340 -1.154 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.433 2.353 -1.936 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 12.417 1.496 -0.107 1.00 1.00 N flip ATOM 0 H ASN A 6 12.101 -0.131 -4.056 1.00 1.00 H new ATOM 0 HA ASN A 6 13.441 -0.629 -1.485 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.623 0.027 -2.401 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.920 -0.597 -0.791 1.00 1.00 H new ATOM 0 HD21 ASN A 6 12.669 0.688 0.462 1.00 1.00 H new ATOM 0 HD22 ASN A 6 12.686 2.434 0.192 1.00 1.00 H new ATOM 105 N TRP A 7 13.044 -3.059 -1.329 1.00 1.00 N ATOM 106 CA TRP A 7 12.862 -4.499 -1.238 1.00 1.00 C ATOM 107 C TRP A 7 11.379 -4.845 -1.270 1.00 1.00 C ATOM 108 O TRP A 7 10.532 -4.009 -0.951 1.00 1.00 O ATOM 109 CB TRP A 7 13.489 -5.016 0.049 1.00 1.00 C ATOM 110 CG TRP A 7 14.974 -5.187 -0.057 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.675 -5.670 -1.129 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.948 -4.873 0.955 1.00 1.00 C ATOM 113 NE1 TRP A 7 17.008 -5.665 -0.820 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.210 -5.187 0.439 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.868 -4.357 2.246 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.371 -5.001 1.169 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.027 -4.167 2.988 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.269 -4.486 2.453 1.00 1.00 C ATOM 0 H TRP A 7 13.780 -2.688 -0.727 1.00 1.00 H new ATOM 0 HA TRP A 7 13.350 -4.972 -2.090 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.264 -4.324 0.861 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.035 -5.972 0.310 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.247 -6.000 -2.064 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.749 -5.977 -1.447 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.907 -4.105 2.669 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.334 -5.251 0.749 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.962 -3.768 3.989 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.162 -4.332 3.041 1.00 1.00 H new ATOM 129 N CYS A 8 11.066 -6.076 -1.660 1.00 1.00 N ATOM 130 CA CYS A 8 9.679 -6.524 -1.733 1.00 1.00 C ATOM 131 C CYS A 8 9.076 -6.603 -0.337 1.00 1.00 C ATOM 132 O CYS A 8 8.959 -7.683 0.241 1.00 1.00 O ATOM 133 CB CYS A 8 9.605 -7.889 -2.411 1.00 1.00 C ATOM 134 SG CYS A 8 8.007 -8.180 -3.189 1.00 1.00 S ATOM 0 H CYS A 8 11.752 -6.781 -1.930 1.00 1.00 H new ATOM 0 HA CYS A 8 9.110 -5.804 -2.321 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.391 -7.962 -3.162 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.795 -8.669 -1.674 1.00 1.00 H new ATOM 139 N GLY A 9 8.694 -5.448 0.202 1.00 1.00 N ATOM 140 CA GLY A 9 8.101 -5.382 1.534 1.00 1.00 C ATOM 141 C GLY A 9 7.094 -6.506 1.734 1.00 1.00 C ATOM 142 O GLY A 9 6.726 -7.200 0.786 1.00 1.00 O ATOM 0 H GLY A 9 8.785 -4.545 -0.264 1.00 1.00 H new ATOM 0 HA2 GLY A 9 8.884 -5.451 2.289 1.00 1.00 H new ATOM 0 HA3 GLY A 9 7.610 -4.419 1.671 1.00 1.00 H new ATOM 146 N LYS A 10 6.650 -6.681 2.974 1.00 1.00 N ATOM 147 CA LYS A 10 5.682 -7.723 3.301 1.00 1.00 C ATOM 148 C LYS A 10 4.630 -7.828 2.205 1.00 1.00 C ATOM 149 O LYS A 10 4.498 -8.865 1.554 1.00 1.00 O ATOM 150 CB LYS A 10 5.014 -7.412 4.637 1.00 1.00 C ATOM 151 CG LYS A 10 5.853 -7.922 5.806 1.00 1.00 C ATOM 152 CD LYS A 10 5.840 -9.445 5.872 1.00 1.00 C ATOM 153 CE LYS A 10 4.800 -9.944 6.871 1.00 1.00 C ATOM 154 NZ LYS A 10 5.237 -9.699 8.275 1.00 1.00 N ATOM 0 H LYS A 10 6.945 -6.115 3.770 1.00 1.00 H new ATOM 0 HA LYS A 10 6.205 -8.676 3.378 1.00 1.00 H new ATOM 0 HB2 LYS A 10 4.869 -6.336 4.732 1.00 1.00 H new ATOM 0 HB3 LYS A 10 4.026 -7.871 4.668 1.00 1.00 H new ATOM 0 HG2 LYS A 10 6.879 -7.569 5.702 1.00 1.00 H new ATOM 0 HG3 LYS A 10 5.468 -7.512 6.740 1.00 1.00 H new ATOM 0 HD2 LYS A 10 5.625 -9.853 4.884 1.00 1.00 H new ATOM 0 HD3 LYS A 10 6.827 -9.808 6.158 1.00 1.00 H new ATOM 0 HE2 LYS A 10 3.849 -9.442 6.691 1.00 1.00 H new ATOM 0 HE3 LYS A 10 4.631 -11.010 6.721 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 4.674 -10.288 8.922 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 6.243 -9.943 8.373 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 5.099 -8.696 8.511 1.00 1.00 H new ATOM 168 N THR A 11 3.882 -6.747 2.003 1.00 1.00 N ATOM 169 CA THR A 11 2.842 -6.717 0.981 1.00 1.00 C ATOM 170 C THR A 11 3.466 -6.738 -0.409 1.00 1.00 C ATOM 171 O THR A 11 3.620 -5.697 -1.047 1.00 1.00 O ATOM 172 CB THR A 11 1.981 -5.466 1.149 1.00 1.00 C ATOM 173 OG1 THR A 11 1.261 -5.531 2.371 1.00 1.00 O ATOM 174 CG2 THR A 11 1.013 -5.315 -0.020 1.00 1.00 C ATOM 0 H THR A 11 3.977 -5.881 2.534 1.00 1.00 H new ATOM 0 HA THR A 11 2.213 -7.600 1.095 1.00 1.00 H new ATOM 0 HB THR A 11 2.638 -4.596 1.167 1.00 1.00 H new ATOM 0 HG1 THR A 11 0.713 -4.725 2.471 1.00 1.00 H new ATOM 0 HG21 THR A 11 0.410 -4.418 0.120 1.00 1.00 H new ATOM 0 HG22 THR A 11 1.576 -5.232 -0.950 1.00 1.00 H new ATOM 0 HG23 THR A 11 0.361 -6.187 -0.067 1.00 1.00 H new ATOM 182 N GLU A 12 3.830 -7.932 -0.868 1.00 1.00 N ATOM 183 CA GLU A 12 4.444 -8.101 -2.182 1.00 1.00 C ATOM 184 C GLU A 12 3.867 -7.104 -3.178 1.00 1.00 C ATOM 185 O GLU A 12 4.604 -6.373 -3.840 1.00 1.00 O ATOM 186 CB GLU A 12 4.212 -9.523 -2.684 1.00 1.00 C ATOM 187 CG GLU A 12 4.908 -10.547 -1.791 1.00 1.00 C ATOM 188 CD GLU A 12 4.094 -11.833 -1.730 1.00 1.00 C ATOM 189 OE1 GLU A 12 3.058 -11.849 -1.034 1.00 1.00 O ATOM 190 OE2 GLU A 12 4.496 -12.823 -2.378 1.00 1.00 O ATOM 0 H GLU A 12 3.710 -8.801 -0.347 1.00 1.00 H new ATOM 0 HA GLU A 12 5.515 -7.919 -2.088 1.00 1.00 H new ATOM 0 HB2 GLU A 12 3.142 -9.731 -2.714 1.00 1.00 H new ATOM 0 HB3 GLU A 12 4.583 -9.616 -3.705 1.00 1.00 H new ATOM 0 HG2 GLU A 12 5.906 -10.758 -2.176 1.00 1.00 H new ATOM 0 HG3 GLU A 12 5.033 -10.140 -0.788 1.00 1.00 H new ATOM 197 N ASP A 13 2.544 -7.084 -3.283 1.00 1.00 N ATOM 198 CA ASP A 13 1.856 -6.182 -4.202 1.00 1.00 C ATOM 199 C ASP A 13 2.551 -4.827 -4.257 1.00 1.00 C ATOM 200 O ASP A 13 2.279 -3.947 -3.440 1.00 1.00 O ATOM 201 CB ASP A 13 0.408 -5.997 -3.760 1.00 1.00 C ATOM 202 CG ASP A 13 -0.475 -7.077 -4.369 1.00 1.00 C ATOM 203 OD1 ASP A 13 0.003 -7.799 -5.270 1.00 1.00 O ATOM 204 OD2 ASP A 13 -1.643 -7.200 -3.944 1.00 1.00 O ATOM 0 H ASP A 13 1.923 -7.684 -2.741 1.00 1.00 H new ATOM 0 HA ASP A 13 1.881 -6.625 -5.198 1.00 1.00 H new ATOM 0 HB2 ASP A 13 0.345 -6.037 -2.673 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.051 -5.013 -4.064 1.00 1.00 H new ATOM 209 N CYS A 14 3.438 -4.654 -5.234 1.00 1.00 N ATOM 210 CA CYS A 14 4.152 -3.392 -5.399 1.00 1.00 C ATOM 211 C CYS A 14 3.196 -2.334 -5.923 1.00 1.00 C ATOM 212 O CYS A 14 2.019 -2.611 -6.157 1.00 1.00 O ATOM 213 CB CYS A 14 5.321 -3.560 -6.367 1.00 1.00 C ATOM 214 SG CYS A 14 6.680 -4.513 -5.665 1.00 1.00 S ATOM 0 H CYS A 14 3.678 -5.369 -5.921 1.00 1.00 H new ATOM 0 HA CYS A 14 4.546 -3.081 -4.432 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.968 -4.053 -7.273 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.687 -2.576 -6.661 1.00 1.00 H new ATOM 219 N CYS A 15 3.698 -1.118 -6.093 1.00 1.00 N ATOM 220 CA CYS A 15 2.874 -0.017 -6.575 1.00 1.00 C ATOM 221 C CYS A 15 3.003 0.111 -8.085 1.00 1.00 C ATOM 222 O CYS A 15 3.939 0.731 -8.592 1.00 1.00 O ATOM 223 CB CYS A 15 3.291 1.279 -5.882 1.00 1.00 C ATOM 224 SG CYS A 15 2.755 1.341 -4.157 1.00 1.00 S ATOM 0 H CYS A 15 4.669 -0.869 -5.905 1.00 1.00 H new ATOM 0 HA CYS A 15 1.829 -0.217 -6.339 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.375 1.379 -5.926 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.870 2.128 -6.421 1.00 1.00 H new ATOM 229 N CYS A 16 2.061 -0.496 -8.801 1.00 1.00 N ATOM 230 CA CYS A 16 2.064 -0.473 -10.259 1.00 1.00 C ATOM 231 C CYS A 16 2.597 0.854 -10.782 1.00 1.00 C ATOM 232 O CYS A 16 2.406 1.904 -10.168 1.00 1.00 O ATOM 233 CB CYS A 16 0.656 -0.736 -10.796 1.00 1.00 C ATOM 234 SG CYS A 16 -0.599 0.334 -10.063 1.00 1.00 S ATOM 0 H CYS A 16 1.282 -1.012 -8.392 1.00 1.00 H new ATOM 0 HA CYS A 16 2.726 -1.264 -10.612 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.655 -0.597 -11.877 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.391 -1.777 -10.608 1.00 1.00 H new ATOM 239 N PRO A 17 3.279 0.812 -11.936 1.00 1.00 N ATOM 240 CA PRO A 17 3.511 -0.439 -12.669 1.00 1.00 C ATOM 241 C PRO A 17 4.584 -1.294 -12.007 1.00 1.00 C ATOM 242 O PRO A 17 4.951 -2.354 -12.516 1.00 1.00 O ATOM 243 CB PRO A 17 3.961 0.022 -14.049 1.00 1.00 C ATOM 244 CG PRO A 17 4.533 1.387 -13.849 1.00 1.00 C ATOM 245 CD PRO A 17 3.878 1.970 -12.616 1.00 1.00 C ATOM 0 HA PRO A 17 2.620 -1.067 -12.698 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.704 -0.657 -14.466 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.124 0.046 -14.747 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.614 1.336 -13.723 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.343 2.015 -14.719 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.606 2.471 -11.979 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.122 2.710 -12.880 1.00 1.00 H new ATOM 253 N MET A 18 5.084 -0.826 -10.867 1.00 1.00 N ATOM 254 CA MET A 18 6.112 -1.539 -10.127 1.00 1.00 C ATOM 255 C MET A 18 5.629 -2.931 -9.744 1.00 1.00 C ATOM 256 O MET A 18 4.498 -3.103 -9.286 1.00 1.00 O ATOM 257 CB MET A 18 6.473 -0.753 -8.874 1.00 1.00 C ATOM 258 CG MET A 18 7.123 0.582 -9.226 1.00 1.00 C ATOM 259 SD MET A 18 6.532 1.926 -8.182 1.00 1.00 S ATOM 260 CE MET A 18 6.623 1.161 -6.556 1.00 1.00 C ATOM 0 H MET A 18 4.789 0.050 -10.436 1.00 1.00 H new ATOM 0 HA MET A 18 6.993 -1.642 -10.760 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.576 -0.578 -8.281 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.153 -1.340 -8.257 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.205 0.495 -9.125 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.919 0.819 -10.270 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.408 1.907 -5.791 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.893 0.354 -6.492 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.623 0.758 -6.399 1.00 1.00 H new ATOM 270 N LYS A 19 6.494 -3.921 -9.931 1.00 1.00 N ATOM 271 CA LYS A 19 6.162 -5.304 -9.604 1.00 1.00 C ATOM 272 C LYS A 19 7.304 -5.945 -8.827 1.00 1.00 C ATOM 273 O LYS A 19 8.474 -5.637 -9.059 1.00 1.00 O ATOM 274 CB LYS A 19 5.896 -6.093 -10.882 1.00 1.00 C ATOM 275 CG LYS A 19 4.632 -6.939 -10.758 1.00 1.00 C ATOM 276 CD LYS A 19 4.721 -8.194 -11.622 1.00 1.00 C ATOM 277 CE LYS A 19 3.359 -8.865 -11.763 1.00 1.00 C ATOM 278 NZ LYS A 19 2.413 -8.015 -12.541 1.00 1.00 N ATOM 0 H LYS A 19 7.433 -3.792 -10.308 1.00 1.00 H new ATOM 0 HA LYS A 19 5.264 -5.315 -8.987 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.795 -5.406 -11.722 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.748 -6.738 -11.098 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.481 -7.222 -9.716 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.766 -6.349 -11.057 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.104 -7.933 -12.608 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.430 -8.894 -11.179 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.476 -9.829 -12.258 1.00 1.00 H new ATOM 0 HE3 LYS A 19 2.945 -9.062 -10.774 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 1.620 -7.730 -11.931 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 2.909 -7.167 -12.883 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 2.049 -8.554 -13.353 1.00 1.00 H new ATOM 292 N CYS A 20 6.962 -6.837 -7.904 1.00 1.00 N ATOM 293 CA CYS A 20 7.966 -7.520 -7.096 1.00 1.00 C ATOM 294 C CYS A 20 8.925 -8.291 -7.993 1.00 1.00 C ATOM 295 O CYS A 20 8.578 -9.341 -8.535 1.00 1.00 O ATOM 296 CB CYS A 20 7.294 -8.471 -6.111 1.00 1.00 C ATOM 297 SG CYS A 20 8.456 -9.143 -4.908 1.00 1.00 S ATOM 0 H CYS A 20 6.000 -7.104 -7.697 1.00 1.00 H new ATOM 0 HA CYS A 20 8.529 -6.774 -6.535 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.496 -7.944 -5.587 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.828 -9.290 -6.660 1.00 1.00 H new ATOM 302 N VAL A 21 10.131 -7.759 -8.149 1.00 1.00 N ATOM 303 CA VAL A 21 11.148 -8.386 -8.985 1.00 1.00 C ATOM 304 C VAL A 21 12.200 -9.062 -8.114 1.00 1.00 C ATOM 305 O VAL A 21 12.263 -8.827 -6.908 1.00 1.00 O ATOM 306 CB VAL A 21 11.797 -7.336 -9.882 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.928 -7.947 -10.700 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.753 -6.708 -10.804 1.00 1.00 C ATOM 0 H VAL A 21 10.430 -6.891 -7.705 1.00 1.00 H new ATOM 0 HA VAL A 21 10.678 -9.144 -9.611 1.00 1.00 H new ATOM 0 HB VAL A 21 12.218 -6.557 -9.247 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.376 -7.180 -11.332 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.685 -8.351 -10.028 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.533 -8.747 -11.326 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.230 -5.961 -11.438 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.306 -7.482 -11.428 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.977 -6.233 -10.204 1.00 1.00 H new ATOM 318 N TYR A 22 13.021 -9.906 -8.732 1.00 1.00 N ATOM 319 CA TYR A 22 14.067 -10.627 -8.018 1.00 1.00 C ATOM 320 C TYR A 22 15.428 -10.030 -8.334 1.00 1.00 C ATOM 321 O TYR A 22 15.607 -9.379 -9.363 1.00 1.00 O ATOM 322 CB TYR A 22 14.039 -12.099 -8.422 1.00 1.00 C ATOM 323 CG TYR A 22 14.893 -12.972 -7.539 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.273 -12.944 -7.659 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.299 -13.809 -6.610 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.055 -13.751 -6.849 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.082 -14.615 -5.802 1.00 1.00 C ATOM 328 CZ TYR A 22 16.456 -14.583 -5.925 1.00 1.00 C ATOM 329 OH TYR A 22 17.233 -15.385 -5.122 1.00 1.00 O ATOM 0 H TYR A 22 12.980 -10.107 -9.731 1.00 1.00 H new ATOM 0 HA TYR A 22 13.889 -10.542 -6.946 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.010 -12.458 -8.392 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.379 -12.193 -9.453 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.739 -12.293 -8.384 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.223 -13.833 -6.516 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.131 -13.729 -6.940 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.619 -15.268 -5.077 1.00 1.00 H new ATOM 0 HH TYR A 22 18.152 -15.044 -5.110 1.00 1.00 H new ATOM 339 N ALA A 23 16.388 -10.254 -7.446 1.00 1.00 N ATOM 340 CA ALA A 23 17.736 -9.737 -7.637 1.00 1.00 C ATOM 341 C ALA A 23 18.713 -10.887 -7.870 1.00 1.00 C ATOM 342 O ALA A 23 18.779 -11.439 -8.968 1.00 1.00 O ATOM 343 CB ALA A 23 18.152 -8.913 -6.419 1.00 1.00 C ATOM 0 H ALA A 23 16.258 -10.790 -6.588 1.00 1.00 H new ATOM 0 HA ALA A 23 17.751 -9.092 -8.516 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.161 -8.529 -6.567 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.461 -8.079 -6.291 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.130 -9.542 -5.529 1.00 1.00 H new ATOM 349 N TRP A 24 19.465 -11.256 -6.835 1.00 1.00 N ATOM 350 CA TRP A 24 20.428 -12.348 -6.935 1.00 1.00 C ATOM 351 C TRP A 24 20.686 -12.937 -5.556 1.00 1.00 C ATOM 352 O TRP A 24 20.172 -14.004 -5.219 1.00 1.00 O ATOM 353 CB TRP A 24 21.737 -11.853 -7.552 1.00 1.00 C ATOM 354 CG TRP A 24 21.972 -10.387 -7.343 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.258 -9.352 -7.883 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.010 -9.785 -6.539 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.796 -8.172 -7.450 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.860 -8.396 -6.633 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.045 -10.288 -5.749 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.704 -7.518 -5.972 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.894 -9.415 -5.085 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.725 -8.041 -5.196 1.00 1.00 C ATOM 0 H TRP A 24 19.425 -10.813 -5.917 1.00 1.00 H new ATOM 0 HA TRP A 24 20.015 -13.122 -7.581 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.568 -12.412 -7.122 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.730 -12.064 -8.621 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.409 -9.451 -8.543 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.447 -7.248 -7.705 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.184 -11.355 -5.655 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.569 -6.450 -6.060 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.695 -9.808 -4.476 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.395 -7.375 -4.673 1.00 1.00 H new ATOM 373 N TYR A 25 21.477 -12.232 -4.758 1.00 1.00 N ATOM 374 CA TYR A 25 21.801 -12.670 -3.412 1.00 1.00 C ATOM 375 C TYR A 25 20.758 -12.151 -2.425 1.00 1.00 C ATOM 376 O TYR A 25 20.996 -12.111 -1.218 1.00 1.00 O ATOM 377 CB TYR A 25 23.193 -12.169 -3.032 1.00 1.00 C ATOM 378 CG TYR A 25 23.177 -10.819 -2.352 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.779 -9.694 -3.054 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.556 -10.707 -1.025 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.761 -8.458 -2.429 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.537 -9.470 -0.402 1.00 1.00 C ATOM 383 CZ TYR A 25 23.139 -8.352 -1.107 1.00 1.00 C ATOM 384 OH TYR A 25 23.121 -7.124 -0.487 1.00 1.00 O ATOM 0 H TYR A 25 21.908 -11.347 -5.025 1.00 1.00 H new ATOM 0 HA TYR A 25 21.795 -13.759 -3.376 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.665 -12.896 -2.371 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.808 -12.109 -3.930 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.483 -9.780 -4.089 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.866 -11.584 -0.476 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.452 -7.579 -2.976 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.833 -9.380 0.633 1.00 1.00 H new ATOM 0 HH TYR A 25 23.414 -7.223 0.443 1.00 1.00 H new ATOM 394 N ASN A 26 19.606 -11.747 -2.951 1.00 1.00 N ATOM 395 CA ASN A 26 18.526 -11.221 -2.127 1.00 1.00 C ATOM 396 C ASN A 26 17.181 -11.629 -2.707 1.00 1.00 C ATOM 397 O ASN A 26 16.606 -10.917 -3.528 1.00 1.00 O ATOM 398 CB ASN A 26 18.616 -9.700 -2.058 1.00 1.00 C ATOM 399 CG ASN A 26 19.356 -9.269 -0.800 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.051 -9.727 0.301 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.333 -8.385 -0.964 1.00 1.00 N ATOM 0 H ASN A 26 19.397 -11.775 -3.949 1.00 1.00 H new ATOM 0 HA ASN A 26 18.620 -11.631 -1.121 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.132 -9.320 -2.940 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.615 -9.269 -2.064 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.866 -8.058 -0.158 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.551 -8.033 -1.896 1.00 1.00 H new ATOM 408 N GLU A 27 16.687 -12.783 -2.278 1.00 1.00 N ATOM 409 CA GLU A 27 15.407 -13.294 -2.755 1.00 1.00 C ATOM 410 C GLU A 27 14.290 -12.301 -2.455 1.00 1.00 C ATOM 411 O GLU A 27 13.261 -12.290 -3.128 1.00 1.00 O ATOM 412 CB GLU A 27 15.102 -14.634 -2.091 1.00 1.00 C ATOM 413 CG GLU A 27 13.659 -15.062 -2.350 1.00 1.00 C ATOM 414 CD GLU A 27 13.355 -16.360 -1.616 1.00 1.00 C ATOM 415 OE1 GLU A 27 13.715 -16.471 -0.426 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.756 -17.267 -2.234 1.00 1.00 O ATOM 0 H GLU A 27 17.154 -13.385 -1.599 1.00 1.00 H new ATOM 0 HA GLU A 27 15.469 -13.433 -3.834 1.00 1.00 H new ATOM 0 HB2 GLU A 27 15.784 -15.395 -2.471 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.275 -14.559 -1.017 1.00 1.00 H new ATOM 0 HG2 GLU A 27 12.975 -14.280 -2.019 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.498 -15.195 -3.420 1.00 1.00 H new ATOM 423 N GLN A 28 14.498 -11.469 -1.438 1.00 1.00 N ATOM 424 CA GLN A 28 13.510 -10.472 -1.048 1.00 1.00 C ATOM 425 C GLN A 28 13.197 -9.546 -2.218 1.00 1.00 C ATOM 426 O GLN A 28 12.188 -8.840 -2.212 1.00 1.00 O ATOM 427 CB GLN A 28 14.034 -9.664 0.133 1.00 1.00 C ATOM 428 CG GLN A 28 15.269 -8.856 -0.252 1.00 1.00 C ATOM 429 CD GLN A 28 15.675 -7.938 0.893 1.00 1.00 C ATOM 430 OE1 GLN A 28 14.839 -7.249 1.475 1.00 1.00 O ATOM 431 NE2 GLN A 28 16.963 -7.929 1.217 1.00 1.00 N ATOM 0 H GLN A 28 15.345 -11.467 -0.869 1.00 1.00 H new ATOM 0 HA GLN A 28 12.592 -10.981 -0.756 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.254 -8.992 0.491 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.278 -10.336 0.956 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.091 -9.529 -0.497 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.063 -8.266 -1.145 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.621 -8.517 0.706 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.294 -7.334 1.976 1.00 1.00 H new ATOM 440 N GLY A 29 14.069 -9.556 -3.221 1.00 1.00 N ATOM 441 CA GLY A 29 13.892 -8.721 -4.404 1.00 1.00 C ATOM 442 C GLY A 29 13.445 -7.318 -4.017 1.00 1.00 C ATOM 443 O GLY A 29 13.551 -6.921 -2.857 1.00 1.00 O ATOM 0 H GLY A 29 14.908 -10.135 -3.238 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.828 -8.668 -4.960 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.153 -9.173 -5.066 1.00 1.00 H new ATOM 447 N SER A 30 12.943 -6.572 -4.996 1.00 1.00 N ATOM 448 CA SER A 30 12.474 -5.208 -4.759 1.00 1.00 C ATOM 449 C SER A 30 11.460 -4.805 -5.820 1.00 1.00 C ATOM 450 O SER A 30 11.342 -5.456 -6.855 1.00 1.00 O ATOM 451 CB SER A 30 13.651 -4.239 -4.771 1.00 1.00 C ATOM 452 OG SER A 30 14.574 -4.593 -5.792 1.00 1.00 O ATOM 0 H SER A 30 12.850 -6.888 -5.961 1.00 1.00 H new ATOM 0 HA SER A 30 11.993 -5.171 -3.782 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.292 -3.223 -4.933 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.149 -4.250 -3.802 1.00 1.00 H new ATOM 0 HG SER A 30 15.323 -3.961 -5.789 1.00 1.00 H new ATOM 458 N CYS A 31 10.735 -3.723 -5.558 1.00 1.00 N ATOM 459 CA CYS A 31 9.731 -3.231 -6.494 1.00 1.00 C ATOM 460 C CYS A 31 10.407 -2.484 -7.638 1.00 1.00 C ATOM 461 O CYS A 31 11.098 -1.490 -7.417 1.00 1.00 O ATOM 462 CB CYS A 31 8.761 -2.304 -5.766 1.00 1.00 C ATOM 463 SG CYS A 31 7.729 -3.175 -4.571 1.00 1.00 S ATOM 0 H CYS A 31 10.824 -3.170 -4.705 1.00 1.00 H new ATOM 0 HA CYS A 31 9.178 -4.076 -6.904 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.325 -1.525 -5.253 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.123 -1.807 -6.496 1.00 1.00 H new ATOM 468 N GLN A 32 10.208 -2.968 -8.860 1.00 1.00 N ATOM 469 CA GLN A 32 10.808 -2.340 -10.035 1.00 1.00 C ATOM 470 C GLN A 32 9.820 -2.321 -11.195 1.00 1.00 C ATOM 471 O GLN A 32 9.130 -3.307 -11.453 1.00 1.00 O ATOM 472 CB GLN A 32 12.070 -3.095 -10.440 1.00 1.00 C ATOM 473 CG GLN A 32 13.247 -2.725 -9.540 1.00 1.00 C ATOM 474 CD GLN A 32 13.774 -3.964 -8.828 1.00 1.00 C ATOM 475 OE1 GLN A 32 13.001 -4.815 -8.387 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.094 -4.065 -8.714 1.00 1.00 N ATOM 0 H GLN A 32 9.639 -3.789 -9.063 1.00 1.00 H new ATOM 0 HA GLN A 32 11.069 -1.312 -9.784 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.889 -4.168 -10.383 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.316 -2.867 -11.477 1.00 1.00 H new ATOM 0 HG2 GLN A 32 14.041 -2.273 -10.135 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.934 -1.981 -8.807 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.696 -3.335 -9.095 1.00 1.00 H new ATOM 0 HE22 GLN A 32 15.505 -4.872 -8.246 1.00 1.00 H new ATOM 485 N SER A 33 9.760 -1.191 -11.894 1.00 1.00 N ATOM 486 CA SER A 33 8.859 -1.036 -13.030 1.00 1.00 C ATOM 487 C SER A 33 9.252 -1.992 -14.150 1.00 1.00 C ATOM 488 O SER A 33 10.291 -1.822 -14.788 1.00 1.00 O ATOM 489 CB SER A 33 8.902 0.404 -13.530 1.00 1.00 C ATOM 490 OG SER A 33 10.234 0.897 -13.500 1.00 1.00 O ATOM 0 H SER A 33 10.327 -0.367 -11.692 1.00 1.00 H new ATOM 0 HA SER A 33 7.844 -1.273 -12.711 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.511 0.455 -14.546 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.261 1.031 -12.910 1.00 1.00 H new ATOM 0 HG SER A 33 10.839 0.229 -13.886 1.00 1.00 H new ATOM 496 N THR A 34 8.418 -3.001 -14.379 1.00 1.00 N ATOM 497 CA THR A 34 8.677 -3.991 -15.414 1.00 1.00 C ATOM 498 C THR A 34 7.953 -3.622 -16.702 1.00 1.00 C ATOM 499 O THR A 34 6.908 -2.970 -16.672 1.00 1.00 O ATOM 500 CB THR A 34 8.228 -5.369 -14.939 1.00 1.00 C ATOM 501 OG1 THR A 34 6.823 -5.506 -15.092 1.00 1.00 O ATOM 502 CG2 THR A 34 8.618 -5.588 -13.482 1.00 1.00 C ATOM 0 H THR A 34 7.554 -3.153 -13.859 1.00 1.00 H new ATOM 0 HA THR A 34 9.748 -4.012 -15.614 1.00 1.00 H new ATOM 0 HB THR A 34 8.727 -6.122 -15.549 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.633 -6.195 -15.762 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.289 -6.577 -13.162 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.701 -5.515 -13.380 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.144 -4.829 -12.860 1.00 1.00 H new ATOM 510 N ILE A 35 8.509 -4.046 -17.833 1.00 1.00 N ATOM 511 CA ILE A 35 7.910 -3.763 -19.131 1.00 1.00 C ATOM 512 C ILE A 35 6.540 -4.415 -19.225 1.00 1.00 C ATOM 513 O ILE A 35 5.629 -3.884 -19.860 1.00 1.00 O ATOM 514 CB ILE A 35 8.808 -4.278 -20.249 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.274 -4.014 -19.920 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.435 -3.630 -21.578 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.027 -5.322 -19.698 1.00 1.00 C ATOM 0 H ILE A 35 9.373 -4.586 -17.876 1.00 1.00 H new ATOM 0 HA ILE A 35 7.799 -2.684 -19.238 1.00 1.00 H new ATOM 0 HB ILE A 35 8.662 -5.354 -20.339 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.738 -3.456 -20.733 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.344 -3.393 -19.027 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.087 -4.010 -22.364 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.399 -3.867 -21.820 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.552 -2.549 -21.501 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.070 -5.106 -19.465 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.575 -5.866 -18.869 1.00 1.00 H new ATOM 0 HD13 ILE A 35 10.975 -5.930 -20.602 1.00 1.00 H new ATOM 529 N SER A 36 6.397 -5.570 -18.582 1.00 1.00 N ATOM 530 CA SER A 36 5.136 -6.295 -18.584 1.00 1.00 C ATOM 531 C SER A 36 4.068 -5.461 -17.894 1.00 1.00 C ATOM 532 O SER A 36 2.881 -5.566 -18.206 1.00 1.00 O ATOM 533 CB SER A 36 5.304 -7.627 -17.865 1.00 1.00 C ATOM 534 OG SER A 36 5.560 -7.417 -16.484 1.00 1.00 O ATOM 0 H SER A 36 7.142 -6.023 -18.053 1.00 1.00 H new ATOM 0 HA SER A 36 4.831 -6.486 -19.613 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.403 -8.229 -17.987 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.125 -8.188 -18.312 1.00 1.00 H new ATOM 0 HG SER A 36 5.664 -8.282 -16.035 1.00 1.00 H new ATOM 540 N ALA A 37 4.503 -4.625 -16.957 1.00 1.00 N ATOM 541 CA ALA A 37 3.595 -3.757 -16.219 1.00 1.00 C ATOM 542 C ALA A 37 2.940 -2.759 -17.166 1.00 1.00 C ATOM 543 O ALA A 37 1.937 -2.132 -16.827 1.00 1.00 O ATOM 544 CB ALA A 37 4.363 -3.017 -15.127 1.00 1.00 C ATOM 0 H ALA A 37 5.483 -4.531 -16.691 1.00 1.00 H new ATOM 0 HA ALA A 37 2.817 -4.365 -15.758 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.680 -2.369 -14.577 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.808 -3.739 -14.442 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.150 -2.414 -15.580 1.00 1.00 H new ATOM 550 N LEU A 38 3.514 -2.622 -18.358 1.00 1.00 N ATOM 551 CA LEU A 38 2.993 -1.707 -19.363 1.00 1.00 C ATOM 552 C LEU A 38 1.583 -2.115 -19.762 1.00 1.00 C ATOM 553 O LEU A 38 0.729 -1.267 -20.024 1.00 1.00 O ATOM 554 CB LEU A 38 3.902 -1.718 -20.587 1.00 1.00 C ATOM 555 CG LEU A 38 5.237 -1.042 -20.294 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.063 -0.904 -21.570 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.012 0.327 -19.656 1.00 1.00 C ATOM 0 H LEU A 38 4.344 -3.137 -18.650 1.00 1.00 H new ATOM 0 HA LEU A 38 2.963 -0.700 -18.946 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.075 -2.746 -20.904 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.408 -1.208 -21.414 1.00 1.00 H new ATOM 0 HG LEU A 38 5.790 -1.667 -19.593 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.012 -0.419 -21.339 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.253 -1.892 -21.989 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.515 -0.302 -22.295 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.975 0.796 -19.453 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.438 0.956 -20.337 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.463 0.207 -18.722 1.00 1.00 H new ATOM 569 N TRP A 39 1.342 -3.421 -19.798 1.00 1.00 N ATOM 570 CA TRP A 39 0.031 -3.948 -20.158 1.00 1.00 C ATOM 571 C TRP A 39 -1.017 -3.420 -19.190 1.00 1.00 C ATOM 572 O TRP A 39 -2.209 -3.395 -19.496 1.00 1.00 O ATOM 573 CB TRP A 39 0.053 -5.474 -20.129 1.00 1.00 C ATOM 574 CG TRP A 39 1.380 -6.042 -20.535 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.919 -7.235 -20.136 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.344 -5.438 -21.423 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.143 -7.383 -20.727 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.434 -6.312 -21.514 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.389 -4.245 -22.146 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.544 -6.028 -22.294 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.496 -3.953 -22.930 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.565 -4.837 -23.003 1.00 1.00 C ATOM 0 H TRP A 39 2.038 -4.135 -19.582 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.220 -3.622 -21.167 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.192 -5.818 -19.124 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.720 -5.857 -20.795 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.454 -7.943 -19.465 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.756 -8.188 -20.596 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.564 -3.550 -22.095 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.373 -6.718 -22.348 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.527 -3.029 -23.489 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.420 -4.594 -23.617 1.00 1.00 H new ATOM 593 N LYS A 40 -0.557 -2.991 -18.020 1.00 1.00 N ATOM 594 CA LYS A 40 -1.436 -2.449 -16.992 1.00 1.00 C ATOM 595 C LYS A 40 -0.887 -1.121 -16.492 1.00 1.00 C ATOM 596 O LYS A 40 -0.903 -0.841 -15.293 1.00 1.00 O ATOM 597 CB LYS A 40 -1.554 -3.435 -15.832 1.00 1.00 C ATOM 598 CG LYS A 40 -0.181 -3.934 -15.391 1.00 1.00 C ATOM 599 CD LYS A 40 -0.302 -5.166 -14.498 1.00 1.00 C ATOM 600 CE LYS A 40 0.707 -5.123 -13.354 1.00 1.00 C ATOM 601 NZ LYS A 40 0.062 -4.694 -12.081 1.00 1.00 N ATOM 0 H LYS A 40 0.429 -3.009 -17.759 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.426 -2.287 -17.419 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -2.056 -2.955 -14.992 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -2.172 -4.281 -16.132 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.420 -4.175 -16.268 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.341 -3.142 -14.854 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -1.312 -5.226 -14.093 1.00 1.00 H new ATOM 0 HD3 LYS A 40 -0.143 -6.066 -15.092 1.00 1.00 H new ATOM 0 HE2 LYS A 40 1.155 -6.108 -13.224 1.00 1.00 H new ATOM 0 HE3 LYS A 40 1.515 -4.436 -13.604 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 0.772 -4.674 -11.321 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -0.344 -3.744 -12.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 -0.693 -5.364 -11.831 1.00 1.00 H new ATOM 615 N LYS A 41 -0.391 -0.309 -17.424 1.00 1.00 N ATOM 616 CA LYS A 41 0.179 0.993 -17.093 1.00 1.00 C ATOM 617 C LYS A 41 -0.550 1.617 -15.910 1.00 1.00 C ATOM 618 O LYS A 41 -1.638 2.171 -16.056 1.00 1.00 O ATOM 619 CB LYS A 41 0.100 1.920 -18.303 1.00 1.00 C ATOM 620 CG LYS A 41 1.224 2.954 -18.281 1.00 1.00 C ATOM 621 CD LYS A 41 2.500 2.398 -18.907 1.00 1.00 C ATOM 622 CE LYS A 41 3.735 3.131 -18.388 1.00 1.00 C ATOM 623 NZ LYS A 41 3.782 4.532 -18.893 1.00 1.00 N ATOM 0 H LYS A 41 -0.373 -0.533 -18.419 1.00 1.00 H new ATOM 0 HA LYS A 41 1.224 0.851 -16.817 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.161 1.332 -19.219 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.865 2.428 -18.313 1.00 1.00 H new ATOM 0 HG2 LYS A 41 0.910 3.847 -18.821 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.423 3.257 -17.253 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.584 1.335 -18.683 1.00 1.00 H new ATOM 0 HD3 LYS A 41 2.447 2.492 -19.992 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.728 3.135 -17.298 1.00 1.00 H new ATOM 0 HE3 LYS A 41 4.634 2.599 -18.699 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 4.631 5.006 -18.524 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 3.813 4.525 -19.933 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 2.935 5.044 -18.575 1.00 1.00 H new ATOM 637 N CYS A 42 0.066 1.523 -14.736 1.00 1.00 N ATOM 638 CA CYS A 42 -0.512 2.076 -13.515 1.00 1.00 C ATOM 639 C CYS A 42 -0.928 3.525 -13.735 1.00 1.00 C ATOM 640 O CYS A 42 -0.040 4.403 -13.760 1.00 0.00 O ATOM 641 CB CYS A 42 0.510 1.993 -12.386 1.00 1.00 C ATOM 642 SG CYS A 42 -0.234 2.203 -10.758 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.141 3.780 -13.882 1.00 0.00 O ATOM 0 H CYS A 42 0.969 1.067 -14.604 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.397 1.498 -13.247 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.015 1.028 -12.429 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.272 2.758 -12.534 1.00 1.00 H new TER 648 CYS A 42