USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 THR N :NH3+ -104:sc= -0.445 (180deg=-3!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.191 USER MOD Single : A 6 LYS NZ :NH3+ 166:sc= 1.21 (180deg=0.984) USER MOD Single : A 9 THR OG1 : rot 0:sc= 1.08 USER MOD Single : A 14 SER OG : rot -74:sc= 1.04 USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= 2.41 (180deg=1.32) USER MOD Single : A 20 ASN : amide:sc= -0.0375 K(o=-0.037,f=-3.6!) USER MOD Single : A 25 ASN : amide:sc= -0.0653 K(o=-0.065,f=-0.94) USER MOD Single : A 31 THR OG1 : rot -34:sc= 0.529 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -14.432 -8.559 1.789 1.00 0.00 N ATOM 2 CA THR A 1 -13.573 -7.765 2.647 1.00 0.00 C ATOM 3 C THR A 1 -12.283 -7.353 1.915 1.00 0.00 C ATOM 4 O THR A 1 -11.188 -7.668 2.379 1.00 0.00 O ATOM 5 CB THR A 1 -13.318 -8.612 3.910 1.00 0.00 C ATOM 6 OG1 THR A 1 -14.536 -9.240 4.274 1.00 0.00 O ATOM 7 CG2 THR A 1 -12.818 -7.792 5.102 1.00 0.00 C ATOM 0 H1 THR A 1 -15.223 -7.974 1.453 1.00 0.00 H new ATOM 0 H2 THR A 1 -13.886 -8.904 0.974 1.00 0.00 H new ATOM 0 H3 THR A 1 -14.804 -9.369 2.324 1.00 0.00 H new ATOM 0 HA THR A 1 -14.041 -6.822 2.929 1.00 0.00 H new ATOM 0 HB THR A 1 -12.536 -9.332 3.668 1.00 0.00 H new ATOM 0 HG1 THR A 1 -14.396 -9.786 5.076 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.659 -8.451 5.956 1.00 0.00 H new ATOM 0 HG22 THR A 1 -11.879 -7.305 4.840 1.00 0.00 H new ATOM 0 HG23 THR A 1 -13.559 -7.036 5.360 1.00 0.00 H new ATOM 15 N PRO A 2 -12.370 -6.629 0.785 1.00 0.00 N ATOM 16 CA PRO A 2 -11.230 -6.364 -0.087 1.00 0.00 C ATOM 17 C PRO A 2 -10.340 -5.224 0.438 1.00 0.00 C ATOM 18 O PRO A 2 -9.893 -4.373 -0.330 1.00 0.00 O ATOM 19 CB PRO A 2 -11.862 -6.032 -1.445 1.00 0.00 C ATOM 20 CG PRO A 2 -13.152 -5.321 -1.040 1.00 0.00 C ATOM 21 CD PRO A 2 -13.597 -6.136 0.174 1.00 0.00 C ATOM 0 HA PRO A 2 -10.554 -7.217 -0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.217 -5.392 -2.048 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.059 -6.929 -2.032 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.979 -4.275 -0.788 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.895 -5.338 -1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -14.163 -5.521 0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -14.246 -6.960 -0.123 1.00 0.00 H new ATOM 26 N PHE A 3 -10.012 -5.227 1.733 1.00 0.00 N ATOM 27 CA PHE A 3 -9.115 -4.242 2.332 1.00 0.00 C ATOM 28 C PHE A 3 -7.672 -4.649 2.034 1.00 0.00 C ATOM 29 O PHE A 3 -6.885 -4.903 2.942 1.00 0.00 O ATOM 30 CB PHE A 3 -9.389 -4.122 3.837 1.00 0.00 C ATOM 31 CG PHE A 3 -10.734 -3.499 4.169 1.00 0.00 C ATOM 32 CD1 PHE A 3 -11.902 -4.284 4.148 1.00 0.00 C ATOM 33 CD2 PHE A 3 -10.826 -2.124 4.461 1.00 0.00 C ATOM 34 CE1 PHE A 3 -13.152 -3.704 4.424 1.00 0.00 C ATOM 35 CE2 PHE A 3 -12.076 -1.545 4.745 1.00 0.00 C ATOM 36 CZ PHE A 3 -13.238 -2.335 4.727 1.00 0.00 C ATOM 0 H PHE A 3 -10.364 -5.917 2.396 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.288 -3.255 1.902 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.338 -5.114 4.286 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.600 -3.525 4.294 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.837 -5.337 3.919 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.935 -1.513 4.467 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -14.046 -4.310 4.403 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -12.143 -0.492 4.977 1.00 0.00 H new ATOM 0 HZ PHE A 3 -14.197 -1.890 4.946 1.00 0.00 H new ATOM 45 N ALA A 4 -7.344 -4.736 0.742 1.00 0.00 N ATOM 46 CA ALA A 4 -6.102 -5.299 0.237 1.00 0.00 C ATOM 47 C ALA A 4 -5.619 -4.466 -0.949 1.00 0.00 C ATOM 48 O ALA A 4 -5.401 -4.994 -2.045 1.00 0.00 O ATOM 49 CB ALA A 4 -6.341 -6.766 -0.134 1.00 0.00 C ATOM 0 H ALA A 4 -7.960 -4.404 -0.000 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.319 -5.271 0.995 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.417 -7.200 -0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.664 -7.317 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.113 -6.826 -0.901 1.00 0.00 H new ATOM 55 N ILE A 5 -5.448 -3.162 -0.711 1.00 0.00 N ATOM 56 CA ILE A 5 -4.824 -2.232 -1.642 1.00 0.00 C ATOM 57 C ILE A 5 -3.355 -2.638 -1.740 1.00 0.00 C ATOM 58 O ILE A 5 -2.639 -2.575 -0.743 1.00 0.00 O ATOM 59 CB ILE A 5 -4.982 -0.782 -1.141 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.469 -0.431 -0.931 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.338 0.196 -2.140 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.671 0.974 -0.355 1.00 0.00 C ATOM 0 H ILE A 5 -5.749 -2.719 0.157 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.294 -2.271 -2.624 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.474 -0.693 -0.181 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.994 -0.507 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.919 -1.162 -0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.455 1.217 -1.777 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.277 -0.034 -2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.825 0.098 -3.110 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.737 1.166 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.172 1.046 0.611 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.248 1.711 -1.037 1.00 0.00 H new ATOM 73 N LYS A 6 -2.928 -3.118 -2.909 1.00 0.00 N ATOM 74 CA LYS A 6 -1.624 -3.746 -3.083 1.00 0.00 C ATOM 75 C LYS A 6 -0.518 -2.701 -3.216 1.00 0.00 C ATOM 76 O LYS A 6 -0.789 -1.546 -3.544 1.00 0.00 O ATOM 77 CB LYS A 6 -1.684 -4.716 -4.269 1.00 0.00 C ATOM 78 CG LYS A 6 -2.538 -5.923 -3.848 1.00 0.00 C ATOM 79 CD LYS A 6 -3.203 -6.623 -5.039 1.00 0.00 C ATOM 80 CE LYS A 6 -4.328 -7.553 -4.562 1.00 0.00 C ATOM 81 NZ LYS A 6 -5.504 -6.812 -4.047 1.00 0.00 N ATOM 0 H LYS A 6 -3.483 -3.080 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.373 -4.325 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.118 -4.227 -5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.681 -5.037 -4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.911 -6.638 -3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.308 -5.592 -3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.606 -5.879 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.459 -7.197 -5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.640 -8.192 -5.388 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.945 -8.208 -3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.313 -7.460 -3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.281 -6.413 -3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.744 -6.043 -4.704 1.00 0.00 H new ATOM 91 N CYS A 7 0.717 -3.109 -2.912 1.00 0.00 N ATOM 92 CA CYS A 7 1.866 -2.225 -2.800 1.00 0.00 C ATOM 93 C CYS A 7 3.147 -3.050 -2.855 1.00 0.00 C ATOM 94 O CYS A 7 3.420 -3.815 -1.928 1.00 0.00 O ATOM 95 CB CYS A 7 1.777 -1.487 -1.467 1.00 0.00 C ATOM 96 SG CYS A 7 3.020 -0.225 -1.152 1.00 0.00 S ATOM 0 H CYS A 7 0.944 -4.087 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 7 1.875 -1.507 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.795 -1.019 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.832 -2.225 -0.666 1.00 0.00 H new ATOM 100 N ALA A 8 3.914 -2.913 -3.938 1.00 0.00 N ATOM 101 CA ALA A 8 5.236 -3.503 -4.061 1.00 0.00 C ATOM 102 C ALA A 8 6.256 -2.662 -3.293 1.00 0.00 C ATOM 103 O ALA A 8 7.007 -3.200 -2.484 1.00 0.00 O ATOM 104 CB ALA A 8 5.614 -3.617 -5.541 1.00 0.00 C ATOM 0 H ALA A 8 3.626 -2.382 -4.760 1.00 0.00 H new ATOM 0 HA ALA A 8 5.231 -4.504 -3.630 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.606 -4.060 -5.630 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.888 -4.247 -6.054 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.618 -2.625 -5.993 1.00 0.00 H new ATOM 110 N THR A 9 6.299 -1.351 -3.557 1.00 0.00 N ATOM 111 CA THR A 9 7.299 -0.439 -3.018 1.00 0.00 C ATOM 112 C THR A 9 6.664 0.858 -2.502 1.00 0.00 C ATOM 113 O THR A 9 5.489 1.145 -2.736 1.00 0.00 O ATOM 114 CB THR A 9 8.345 -0.151 -4.110 1.00 0.00 C ATOM 115 OG1 THR A 9 7.758 0.409 -5.267 1.00 0.00 O ATOM 116 CG2 THR A 9 9.094 -1.421 -4.522 1.00 0.00 C ATOM 0 H THR A 9 5.622 -0.890 -4.165 1.00 0.00 H new ATOM 0 HA THR A 9 7.784 -0.908 -2.162 1.00 0.00 H new ATOM 0 HB THR A 9 9.043 0.564 -3.674 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.791 0.499 -5.133 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.824 -1.179 -5.294 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.607 -1.838 -3.656 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.385 -2.152 -4.910 1.00 0.00 H new ATOM 124 N ASP A 10 7.473 1.658 -1.802 1.00 0.00 N ATOM 125 CA ASP A 10 7.233 3.066 -1.509 1.00 0.00 C ATOM 126 C ASP A 10 6.565 3.770 -2.696 1.00 0.00 C ATOM 127 O ASP A 10 5.503 4.372 -2.530 1.00 0.00 O ATOM 128 CB ASP A 10 8.580 3.719 -1.164 1.00 0.00 C ATOM 129 CG ASP A 10 9.654 3.257 -2.137 1.00 0.00 C ATOM 130 OD1 ASP A 10 10.171 2.147 -1.881 1.00 0.00 O ATOM 131 OD2 ASP A 10 9.792 3.907 -3.193 1.00 0.00 O ATOM 0 H ASP A 10 8.352 1.323 -1.408 1.00 0.00 H new ATOM 0 HA ASP A 10 6.551 3.158 -0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.487 4.804 -1.203 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.867 3.460 -0.145 1.00 0.00 H new ATOM 135 N ALA A 11 7.172 3.698 -3.887 1.00 0.00 N ATOM 136 CA ALA A 11 6.629 4.219 -5.135 1.00 0.00 C ATOM 137 C ALA A 11 5.117 3.995 -5.244 1.00 0.00 C ATOM 138 O ALA A 11 4.371 4.963 -5.384 1.00 0.00 O ATOM 139 CB ALA A 11 7.370 3.615 -6.330 1.00 0.00 C ATOM 0 H ALA A 11 8.085 3.260 -4.006 1.00 0.00 H new ATOM 0 HA ALA A 11 6.785 5.298 -5.140 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.954 4.013 -7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.428 3.870 -6.269 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.257 2.531 -6.318 1.00 0.00 H new ATOM 145 N ASP A 12 4.653 2.743 -5.155 1.00 0.00 N ATOM 146 CA ASP A 12 3.241 2.400 -5.252 1.00 0.00 C ATOM 147 C ASP A 12 2.416 3.281 -4.314 1.00 0.00 C ATOM 148 O ASP A 12 1.517 4.011 -4.744 1.00 0.00 O ATOM 149 CB ASP A 12 2.997 0.927 -4.878 1.00 0.00 C ATOM 150 CG ASP A 12 3.902 -0.096 -5.541 1.00 0.00 C ATOM 151 OD1 ASP A 12 5.138 0.106 -5.516 1.00 0.00 O ATOM 152 OD2 ASP A 12 3.361 -1.151 -5.929 1.00 0.00 O ATOM 0 H ASP A 12 5.259 1.935 -5.012 1.00 0.00 H new ATOM 0 HA ASP A 12 2.937 2.563 -6.286 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.102 0.827 -3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.964 0.679 -5.122 1.00 0.00 H new ATOM 156 N CYS A 13 2.699 3.186 -3.010 1.00 0.00 N ATOM 157 CA CYS A 13 1.830 3.801 -2.019 1.00 0.00 C ATOM 158 C CYS A 13 1.929 5.318 -2.071 1.00 0.00 C ATOM 159 O CYS A 13 0.907 5.988 -2.010 1.00 0.00 O ATOM 160 CB CYS A 13 2.041 3.256 -0.602 1.00 0.00 C ATOM 161 SG CYS A 13 0.528 3.309 0.393 1.00 0.00 S ATOM 0 H CYS A 13 3.509 2.697 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 13 0.810 3.522 -2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.398 2.228 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.819 3.835 -0.105 1.00 0.00 H new ATOM 165 N SER A 14 3.141 5.856 -2.233 1.00 0.00 N ATOM 166 CA SER A 14 3.366 7.285 -2.409 1.00 0.00 C ATOM 167 C SER A 14 2.549 7.823 -3.588 1.00 0.00 C ATOM 168 O SER A 14 1.829 8.810 -3.447 1.00 0.00 O ATOM 169 CB SER A 14 4.863 7.583 -2.550 1.00 0.00 C ATOM 170 OG SER A 14 5.417 6.910 -3.656 1.00 0.00 O ATOM 0 H SER A 14 3.998 5.303 -2.245 1.00 0.00 H new ATOM 0 HA SER A 14 3.019 7.808 -1.518 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.013 8.657 -2.663 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.383 7.282 -1.641 1.00 0.00 H new ATOM 0 HG SER A 14 5.513 5.958 -3.445 1.00 0.00 H new ATOM 175 N ARG A 15 2.630 7.158 -4.746 1.00 0.00 N ATOM 176 CA ARG A 15 1.849 7.517 -5.923 1.00 0.00 C ATOM 177 C ARG A 15 0.353 7.485 -5.574 1.00 0.00 C ATOM 178 O ARG A 15 -0.386 8.418 -5.890 1.00 0.00 O ATOM 179 CB ARG A 15 2.206 6.564 -7.081 1.00 0.00 C ATOM 180 CG ARG A 15 1.890 7.079 -8.494 1.00 0.00 C ATOM 181 CD ARG A 15 0.434 7.514 -8.673 1.00 0.00 C ATOM 182 NE ARG A 15 0.070 7.664 -10.089 1.00 0.00 N ATOM 183 CZ ARG A 15 -1.120 8.126 -10.505 1.00 0.00 C ATOM 184 NH1 ARG A 15 -2.035 8.499 -9.602 1.00 0.00 N ATOM 185 NH2 ARG A 15 -1.389 8.210 -11.813 1.00 0.00 N ATOM 0 H ARG A 15 3.242 6.355 -4.888 1.00 0.00 H new ATOM 0 HA ARG A 15 2.085 8.530 -6.248 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.271 6.340 -7.026 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.674 5.624 -6.930 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.543 7.922 -8.720 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.119 6.296 -9.217 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.223 6.780 -8.206 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.273 8.460 -8.156 1.00 0.00 H new ATOM 0 HE ARG A 15 0.759 7.403 -10.794 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.826 8.431 -8.606 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.941 8.851 -9.910 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.689 7.923 -12.497 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.294 8.561 -12.126 1.00 0.00 H new ATOM 196 N LYS A 16 -0.110 6.405 -4.940 1.00 0.00 N ATOM 197 CA LYS A 16 -1.511 6.260 -4.561 1.00 0.00 C ATOM 198 C LYS A 16 -1.945 7.286 -3.498 1.00 0.00 C ATOM 199 O LYS A 16 -3.123 7.632 -3.433 1.00 0.00 O ATOM 200 CB LYS A 16 -1.769 4.798 -4.155 1.00 0.00 C ATOM 201 CG LYS A 16 -3.178 4.539 -3.596 1.00 0.00 C ATOM 202 CD LYS A 16 -3.143 4.572 -2.062 1.00 0.00 C ATOM 203 CE LYS A 16 -4.517 4.837 -1.431 1.00 0.00 C ATOM 204 NZ LYS A 16 -4.427 4.896 0.042 1.00 0.00 N ATOM 0 H LYS A 16 0.475 5.612 -4.678 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.143 6.488 -5.419 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.611 4.158 -5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.033 4.505 -3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.871 5.293 -3.969 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.543 3.571 -3.940 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.758 3.621 -1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.446 5.345 -1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.919 5.776 -1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.212 4.050 -1.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.323 4.571 0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.652 4.283 0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.242 5.875 0.340 1.00 0.00 H new ATOM 214 N CYS A 17 -1.037 7.734 -2.628 1.00 0.00 N ATOM 215 CA CYS A 17 -1.345 8.533 -1.449 1.00 0.00 C ATOM 216 C CYS A 17 -0.074 9.251 -0.979 1.00 0.00 C ATOM 217 O CYS A 17 0.872 8.578 -0.583 1.00 0.00 O ATOM 218 CB CYS A 17 -1.867 7.599 -0.358 1.00 0.00 C ATOM 219 SG CYS A 17 -2.003 8.294 1.298 1.00 0.00 S ATOM 0 H CYS A 17 -0.040 7.543 -2.731 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.102 9.283 -1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.851 7.239 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.211 6.730 -0.310 1.00 0.00 H new ATOM 223 N PRO A 18 -0.014 10.593 -1.042 1.00 0.00 N ATOM 224 CA PRO A 18 1.222 11.334 -0.830 1.00 0.00 C ATOM 225 C PRO A 18 1.666 11.315 0.637 1.00 0.00 C ATOM 226 O PRO A 18 0.985 10.778 1.507 1.00 0.00 O ATOM 227 CB PRO A 18 0.926 12.753 -1.331 1.00 0.00 C ATOM 228 CG PRO A 18 -0.577 12.898 -1.095 1.00 0.00 C ATOM 229 CD PRO A 18 -1.098 11.494 -1.394 1.00 0.00 C ATOM 0 HA PRO A 18 2.057 10.885 -1.368 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.495 13.502 -0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.182 12.870 -2.384 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.799 13.204 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.021 13.644 -1.754 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.994 11.276 -0.812 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.368 11.391 -2.445 1.00 0.00 H new ATOM 234 N GLY A 19 2.832 11.912 0.902 1.00 0.00 N ATOM 235 CA GLY A 19 3.466 11.896 2.216 1.00 0.00 C ATOM 236 C GLY A 19 4.201 10.576 2.454 1.00 0.00 C ATOM 237 O GLY A 19 4.284 10.108 3.587 1.00 0.00 O ATOM 0 H GLY A 19 3.365 12.425 0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.168 12.726 2.295 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.712 12.041 2.989 1.00 0.00 H new ATOM 241 N ASN A 20 4.730 9.992 1.373 1.00 0.00 N ATOM 242 CA ASN A 20 5.466 8.733 1.297 1.00 0.00 C ATOM 243 C ASN A 20 5.150 7.718 2.403 1.00 0.00 C ATOM 244 O ASN A 20 6.051 7.301 3.130 1.00 0.00 O ATOM 245 CB ASN A 20 6.972 9.006 1.151 1.00 0.00 C ATOM 246 CG ASN A 20 7.308 9.721 -0.157 1.00 0.00 C ATOM 247 OD1 ASN A 20 6.427 10.230 -0.848 1.00 0.00 O ATOM 248 ND2 ASN A 20 8.586 9.763 -0.520 1.00 0.00 N ATOM 0 H ASN A 20 4.645 10.427 0.454 1.00 0.00 H new ATOM 0 HA ASN A 20 5.108 8.232 0.398 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.312 9.611 1.991 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.516 8.063 1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.854 10.225 -1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.298 9.333 0.070 1.00 0.00 H new ATOM 254 N PRO A 21 3.895 7.254 2.502 1.00 0.00 N ATOM 255 CA PRO A 21 3.571 6.068 3.274 1.00 0.00 C ATOM 256 C PRO A 21 4.294 4.858 2.661 1.00 0.00 C ATOM 257 O PRO A 21 4.430 4.793 1.440 1.00 0.00 O ATOM 258 CB PRO A 21 2.050 5.921 3.156 1.00 0.00 C ATOM 259 CG PRO A 21 1.739 6.568 1.805 1.00 0.00 C ATOM 260 CD PRO A 21 2.736 7.717 1.761 1.00 0.00 C ATOM 0 HA PRO A 21 3.880 6.136 4.317 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.744 4.875 3.182 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.532 6.425 3.972 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.883 5.873 0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.709 6.920 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.001 7.967 0.734 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.317 8.617 2.210 1.00 0.00 H new ATOM 265 N PRO A 22 4.761 3.898 3.472 1.00 0.00 N ATOM 266 CA PRO A 22 5.402 2.693 2.974 1.00 0.00 C ATOM 267 C PRO A 22 4.360 1.643 2.563 1.00 0.00 C ATOM 268 O PRO A 22 3.148 1.852 2.677 1.00 0.00 O ATOM 269 CB PRO A 22 6.251 2.205 4.155 1.00 0.00 C ATOM 270 CG PRO A 22 5.412 2.615 5.366 1.00 0.00 C ATOM 271 CD PRO A 22 4.809 3.950 4.924 1.00 0.00 C ATOM 0 HA PRO A 22 6.000 2.875 2.081 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.412 1.127 4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.235 2.674 4.167 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.641 1.878 5.592 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.022 2.724 6.263 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.813 4.088 5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.418 4.787 5.266 1.00 0.00 H new ATOM 276 N CYS A 23 4.844 0.472 2.138 1.00 0.00 N ATOM 277 CA CYS A 23 4.029 -0.727 2.073 1.00 0.00 C ATOM 278 C CYS A 23 4.089 -1.413 3.432 1.00 0.00 C ATOM 279 O CYS A 23 5.179 -1.661 3.948 1.00 0.00 O ATOM 280 CB CYS A 23 4.554 -1.735 1.041 1.00 0.00 C ATOM 281 SG CYS A 23 4.789 -1.185 -0.657 1.00 0.00 S ATOM 0 H CYS A 23 5.808 0.337 1.833 1.00 0.00 H new ATOM 0 HA CYS A 23 3.020 -0.427 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.511 -2.111 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.865 -2.580 1.023 1.00 0.00 H new ATOM 285 N ARG A 24 2.949 -1.866 3.949 1.00 0.00 N ATOM 286 CA ARG A 24 2.936 -3.093 4.726 1.00 0.00 C ATOM 287 C ARG A 24 3.225 -4.232 3.737 1.00 0.00 C ATOM 288 O ARG A 24 2.301 -4.923 3.305 1.00 0.00 O ATOM 289 CB ARG A 24 1.588 -3.241 5.449 1.00 0.00 C ATOM 290 CG ARG A 24 1.599 -4.455 6.386 1.00 0.00 C ATOM 291 CD ARG A 24 0.298 -4.541 7.193 1.00 0.00 C ATOM 292 NE ARG A 24 0.314 -5.713 8.084 1.00 0.00 N ATOM 293 CZ ARG A 24 -0.643 -6.019 8.976 1.00 0.00 C ATOM 294 NH1 ARG A 24 -1.720 -5.235 9.089 1.00 0.00 N ATOM 295 NH2 ARG A 24 -0.515 -7.105 9.749 1.00 0.00 N ATOM 0 H ARG A 24 2.043 -1.410 3.845 1.00 0.00 H new ATOM 0 HA ARG A 24 3.691 -3.101 5.512 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.376 -2.337 6.021 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.788 -3.349 4.717 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.730 -5.367 5.803 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.448 -4.386 7.066 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.169 -3.633 7.781 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.553 -4.605 6.515 1.00 0.00 H new ATOM 0 HE ARG A 24 1.114 -6.342 8.019 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.813 -4.408 8.499 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.449 -5.464 9.765 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.309 -7.700 9.661 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.241 -7.337 10.426 1.00 0.00 H new ATOM 306 N ASN A 25 4.507 -4.357 3.360 1.00 0.00 N ATOM 307 CA ASN A 25 5.101 -5.306 2.413 1.00 0.00 C ATOM 308 C ASN A 25 4.080 -6.171 1.669 1.00 0.00 C ATOM 309 O ASN A 25 3.728 -7.246 2.148 1.00 0.00 O ATOM 310 CB ASN A 25 6.118 -6.187 3.151 1.00 0.00 C ATOM 311 CG ASN A 25 6.788 -7.188 2.210 1.00 0.00 C ATOM 312 OD1 ASN A 25 6.862 -6.970 1.005 1.00 0.00 O ATOM 313 ND2 ASN A 25 7.292 -8.294 2.749 1.00 0.00 N ATOM 0 H ASN A 25 5.218 -3.737 3.748 1.00 0.00 H new ATOM 0 HA ASN A 25 5.594 -4.714 1.642 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.878 -5.557 3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.617 -6.724 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.753 -8.985 2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.217 -8.451 3.754 1.00 0.00 H new ATOM 319 N GLY A 26 3.603 -5.696 0.514 1.00 0.00 N ATOM 320 CA GLY A 26 2.553 -6.357 -0.246 1.00 0.00 C ATOM 321 C GLY A 26 1.324 -5.462 -0.337 1.00 0.00 C ATOM 322 O GLY A 26 0.675 -5.429 -1.382 1.00 0.00 O ATOM 0 H GLY A 26 3.941 -4.836 0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.913 -6.594 -1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.289 -7.301 0.230 1.00 0.00 H new ATOM 326 N PHE A 27 1.006 -4.736 0.744 1.00 0.00 N ATOM 327 CA PHE A 27 -0.184 -3.896 0.837 1.00 0.00 C ATOM 328 C PHE A 27 0.174 -2.488 1.300 1.00 0.00 C ATOM 329 O PHE A 27 1.136 -2.300 2.035 1.00 0.00 O ATOM 330 CB PHE A 27 -1.202 -4.547 1.776 1.00 0.00 C ATOM 331 CG PHE A 27 -1.547 -5.969 1.380 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.352 -6.200 0.250 1.00 0.00 C ATOM 333 CD2 PHE A 27 -0.901 -7.049 2.010 1.00 0.00 C ATOM 334 CE1 PHE A 27 -2.526 -7.508 -0.236 1.00 0.00 C ATOM 335 CE2 PHE A 27 -1.085 -8.357 1.533 1.00 0.00 C ATOM 336 CZ PHE A 27 -1.902 -8.587 0.412 1.00 0.00 C ATOM 0 H PHE A 27 1.580 -4.719 1.587 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.631 -3.806 -0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.805 -4.544 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.112 -3.948 1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.837 -5.372 -0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.262 -6.871 2.862 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.139 -7.683 -1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.599 -9.186 2.027 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.050 -9.593 0.049 1.00 0.00 H new ATOM 345 N CYS A 28 -0.578 -1.487 0.844 1.00 0.00 N ATOM 346 CA CYS A 28 -0.324 -0.077 1.136 1.00 0.00 C ATOM 347 C CYS A 28 -0.452 0.173 2.637 1.00 0.00 C ATOM 348 O CYS A 28 -1.413 -0.305 3.240 1.00 0.00 O ATOM 349 CB CYS A 28 -1.364 0.786 0.403 1.00 0.00 C ATOM 350 SG CYS A 28 -0.752 2.078 -0.699 1.00 0.00 S ATOM 0 H CYS A 28 -1.395 -1.636 0.251 1.00 0.00 H new ATOM 0 HA CYS A 28 0.682 0.181 0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.001 0.121 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.998 1.258 1.154 1.00 0.00 H new ATOM 354 N ALA A 29 0.447 0.956 3.247 1.00 0.00 N ATOM 355 CA ALA A 29 0.198 1.426 4.605 1.00 0.00 C ATOM 356 C ALA A 29 -0.991 2.393 4.593 1.00 0.00 C ATOM 357 O ALA A 29 -2.002 2.155 5.253 1.00 0.00 O ATOM 358 CB ALA A 29 1.454 2.072 5.195 1.00 0.00 C ATOM 0 H ALA A 29 1.326 1.267 2.833 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.051 0.580 5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.245 2.415 6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.262 1.341 5.219 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.751 2.921 4.579 1.00 0.00 H new ATOM 364 N CYS A 30 -0.880 3.480 3.815 1.00 0.00 N ATOM 365 CA CYS A 30 -1.970 4.436 3.639 1.00 0.00 C ATOM 366 C CYS A 30 -3.160 3.721 3.010 1.00 0.00 C ATOM 367 O CYS A 30 -3.164 3.454 1.808 1.00 0.00 O ATOM 368 CB CYS A 30 -1.546 5.625 2.775 1.00 0.00 C ATOM 369 SG CYS A 30 -2.916 6.729 2.334 1.00 0.00 S ATOM 0 H CYS A 30 -0.035 3.715 3.295 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.247 4.831 4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.786 6.197 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.082 5.252 1.862 1.00 0.00 H new ATOM 373 N THR A 31 -4.152 3.390 3.830 1.00 0.00 N ATOM 374 CA THR A 31 -5.217 2.461 3.496 1.00 0.00 C ATOM 375 C THR A 31 -6.347 3.154 2.729 1.00 0.00 C ATOM 376 O THR A 31 -6.103 3.944 1.809 1.00 0.00 O ATOM 377 CB THR A 31 -5.710 1.830 4.809 1.00 0.00 C ATOM 378 OG1 THR A 31 -4.711 1.927 5.814 1.00 0.00 O ATOM 379 CG2 THR A 31 -6.098 0.362 4.620 1.00 0.00 C ATOM 0 H THR A 31 -4.236 3.774 4.771 1.00 0.00 H new ATOM 0 HA THR A 31 -4.846 1.682 2.830 1.00 0.00 H new ATOM 0 HB THR A 31 -6.596 2.383 5.119 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.825 1.853 5.402 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.441 -0.049 5.570 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.898 0.289 3.883 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.232 -0.201 4.273 1.00 0.00 H new TER 387 THR A 31