USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 4 GLN : amide:sc= -0.0442 K(o=0.89,f=-0.77) USER MOD Set 1.2: A 12 THR OG1 : rot 76:sc= 0.934 USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.213 (180deg=0) USER MOD Single : A 13 SER OG : rot 36:sc= 0.0146 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc=-0.00891 X(o=-0.0089,f=-0.0089) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.106 K(o=-0.11,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.948 -1.147 -1.580 1.00 25.00 N ATOM 2 CA GLY A 1 1.793 -0.302 -2.366 1.00 25.00 C ATOM 3 C GLY A 1 3.250 -0.506 -1.971 1.00 25.00 C ATOM 4 O GLY A 1 3.497 -1.263 -1.031 1.00 25.00 O ATOM 0 H1 GLY A 1 0.422 -1.790 -2.205 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.530 -1.704 -0.921 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.278 -0.563 -1.041 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.660 -0.525 -3.425 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.512 0.741 -2.223 1.00 25.00 H new ATOM 10 N CYS A 2 4.192 0.225 -2.603 1.00 25.00 N ATOM 11 CA CYS A 2 5.635 0.118 -2.287 1.00 25.00 C ATOM 12 C CYS A 2 6.247 1.526 -2.286 1.00 25.00 C ATOM 13 O CYS A 2 5.590 2.430 -2.794 1.00 25.00 O ATOM 14 CB CYS A 2 6.309 -0.746 -3.350 1.00 25.00 C ATOM 15 SG CYS A 2 5.645 -0.535 -5.016 1.00 25.00 S ATOM 0 H CYS A 2 3.979 0.899 -3.339 1.00 25.00 H new ATOM 0 HA CYS A 2 5.780 -0.338 -1.308 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.374 -0.516 -3.365 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.213 -1.793 -3.064 1.00 25.00 H new ATOM 20 N PRO A 3 7.443 1.732 -1.712 1.00 25.00 N ATOM 21 CA PRO A 3 7.988 3.118 -1.682 1.00 25.00 C ATOM 22 C PRO A 3 8.586 3.604 -3.013 1.00 25.00 C ATOM 23 O PRO A 3 9.777 3.783 -3.150 1.00 25.00 O ATOM 24 CB PRO A 3 9.043 3.060 -0.575 1.00 25.00 C ATOM 25 CG PRO A 3 9.565 1.665 -0.695 1.00 25.00 C ATOM 26 CD PRO A 3 8.337 0.810 -0.993 1.00 25.00 C ATOM 0 HA PRO A 3 7.195 3.844 -1.502 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.828 3.801 -0.724 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.610 3.248 0.408 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.304 1.587 -1.493 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.055 1.346 0.225 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.591 -0.059 -1.601 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.877 0.436 -0.078 1.00 25.00 H new ATOM 34 N GLN A 4 7.721 3.727 -3.988 1.00 25.00 N ATOM 35 CA GLN A 4 8.006 4.358 -5.260 1.00 25.00 C ATOM 36 C GLN A 4 6.962 5.435 -5.420 1.00 25.00 C ATOM 37 O GLN A 4 6.627 5.862 -6.512 1.00 25.00 O ATOM 38 CB GLN A 4 7.851 3.311 -6.369 1.00 25.00 C ATOM 39 CG GLN A 4 8.965 2.195 -6.367 1.00 25.00 C ATOM 40 CD GLN A 4 10.238 2.646 -6.928 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.346 3.753 -7.479 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.250 1.799 -6.860 1.00 25.00 N ATOM 0 H GLN A 4 6.764 3.380 -3.919 1.00 25.00 H new ATOM 0 HA GLN A 4 9.014 4.770 -5.310 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.876 2.835 -6.269 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.862 3.817 -7.334 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.127 1.855 -5.344 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.610 1.336 -6.936 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.130 0.896 -6.400 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.152 2.048 -7.267 1.00 25.00 H new ATOM 51 N GLY A 5 6.389 5.835 -4.301 1.00 25.00 N ATOM 52 CA GLY A 5 5.376 6.867 -4.331 1.00 25.00 C ATOM 53 C GLY A 5 5.129 7.492 -2.990 1.00 25.00 C ATOM 54 O GLY A 5 4.008 7.563 -2.489 1.00 25.00 O ATOM 0 H GLY A 5 6.604 5.467 -3.374 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.677 7.642 -5.036 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.444 6.442 -4.704 1.00 25.00 H new ATOM 58 N ARG A 6 6.214 7.944 -2.404 1.00 25.00 N ATOM 59 CA ARG A 6 6.158 8.543 -1.091 1.00 25.00 C ATOM 60 C ARG A 6 6.869 9.894 -1.212 1.00 25.00 C ATOM 61 O ARG A 6 7.560 10.118 -2.194 1.00 25.00 O ATOM 62 CB ARG A 6 6.810 7.633 -0.028 1.00 25.00 C ATOM 63 CG ARG A 6 6.112 6.270 0.132 1.00 25.00 C ATOM 64 CD ARG A 6 4.768 6.436 0.816 1.00 25.00 C ATOM 65 NE ARG A 6 4.851 7.004 2.159 1.00 25.00 N ATOM 66 CZ ARG A 6 5.120 6.344 3.287 1.00 25.00 C ATOM 67 NH1 ARG A 6 5.332 5.061 3.319 1.00 25.00 N ATOM 68 NH2 ARG A 6 5.197 7.021 4.396 1.00 25.00 N ATOM 0 H ARG A 6 7.146 7.908 -2.816 1.00 25.00 H new ATOM 0 HA ARG A 6 5.129 8.679 -0.758 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.854 7.468 -0.295 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.804 8.149 0.932 1.00 25.00 H new ATOM 0 HG2 ARG A 6 5.974 5.809 -0.846 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.742 5.599 0.715 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.135 7.076 0.201 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.279 5.464 0.873 1.00 25.00 H new ATOM 0 HE ARG A 6 4.687 8.007 2.243 1.00 25.00 H new ATOM 0 HH11 ARG A 6 5.296 4.517 2.457 1.00 25.00 H new ATOM 0 HH12 ARG A 6 5.534 4.599 4.206 1.00 25.00 H new ATOM 0 HH21 ARG A 6 5.053 8.031 4.388 1.00 25.00 H new ATOM 0 HH22 ARG A 6 5.401 6.542 5.273 1.00 25.00 H new ATOM 82 N GLY A 7 6.645 10.755 -0.204 1.00 25.00 N ATOM 83 CA GLY A 7 7.171 12.113 -0.246 1.00 25.00 C ATOM 84 C GLY A 7 8.621 12.214 -0.673 1.00 25.00 C ATOM 85 O GLY A 7 8.901 12.963 -1.572 1.00 25.00 O ATOM 0 H GLY A 7 6.110 10.531 0.635 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.562 12.704 -0.931 1.00 25.00 H new ATOM 0 HA3 GLY A 7 7.065 12.561 0.742 1.00 25.00 H new ATOM 89 N ASP A 8 9.538 11.520 -0.012 1.00 25.00 N ATOM 90 CA ASP A 8 10.962 11.593 -0.357 1.00 25.00 C ATOM 91 C ASP A 8 11.370 10.369 -1.241 1.00 25.00 C ATOM 92 O ASP A 8 12.562 10.085 -1.378 1.00 25.00 O ATOM 93 CB ASP A 8 11.801 11.686 0.903 1.00 25.00 C ATOM 94 CG ASP A 8 11.644 13.062 1.610 1.00 25.00 C ATOM 95 OD1 ASP A 8 11.951 14.101 0.998 1.00 25.00 O ATOM 96 OD2 ASP A 8 11.177 13.073 2.782 1.00 25.00 O ATOM 0 H ASP A 8 9.326 10.898 0.768 1.00 25.00 H new ATOM 0 HA ASP A 8 11.145 12.494 -0.942 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.512 10.891 1.590 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.850 11.525 0.653 1.00 25.00 H new ATOM 101 N TRP A 9 10.399 9.702 -1.828 1.00 25.00 N ATOM 102 CA TRP A 9 10.683 8.542 -2.697 1.00 25.00 C ATOM 103 C TRP A 9 9.999 8.793 -4.022 1.00 25.00 C ATOM 104 O TRP A 9 8.906 8.293 -4.271 1.00 25.00 O ATOM 105 CB TRP A 9 10.155 7.212 -2.143 1.00 25.00 C ATOM 106 CG TRP A 9 10.892 6.689 -0.977 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.776 5.665 -0.935 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.831 7.194 0.360 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.269 5.475 0.323 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.718 6.424 1.139 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.113 8.241 0.981 1.00 25.00 C ATOM 112 CZ2 TRP A 9 11.914 6.663 2.523 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.288 8.488 2.353 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.187 7.693 3.113 1.00 25.00 C ATOM 0 H TRP A 9 9.409 9.928 -1.731 1.00 25.00 H new ATOM 0 HA TRP A 9 11.766 8.449 -2.777 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.109 7.340 -1.866 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.185 6.467 -2.938 1.00 25.00 H new ATOM 0 HD1 TRP A 9 12.057 5.071 -1.792 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.932 4.753 0.605 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.432 8.849 0.403 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.604 6.066 3.100 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 9.737 9.285 2.831 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.309 7.891 4.168 1.00 25.00 H new ATOM 125 N ALA A 10 10.639 9.629 -4.822 1.00 25.00 N ATOM 126 CA ALA A 10 10.156 9.936 -6.166 1.00 25.00 C ATOM 127 C ALA A 10 10.295 8.585 -6.932 1.00 25.00 C ATOM 128 O ALA A 10 11.145 7.737 -6.594 1.00 25.00 O ATOM 129 CB ALA A 10 11.044 11.025 -6.813 1.00 25.00 C ATOM 0 H ALA A 10 11.500 10.112 -4.566 1.00 25.00 H new ATOM 0 HA ALA A 10 9.135 10.319 -6.177 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.676 11.247 -7.815 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.011 11.930 -6.206 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.072 10.667 -6.875 1.00 25.00 H new ATOM 135 N PRO A 11 9.436 8.360 -7.935 1.00 25.00 N ATOM 136 CA PRO A 11 9.504 7.025 -8.584 1.00 25.00 C ATOM 137 C PRO A 11 10.688 6.758 -9.473 1.00 25.00 C ATOM 138 O PRO A 11 11.493 7.625 -9.760 1.00 25.00 O ATOM 139 CB PRO A 11 8.210 7.008 -9.387 1.00 25.00 C ATOM 140 CG PRO A 11 7.874 8.456 -9.677 1.00 25.00 C ATOM 141 CD PRO A 11 8.366 9.221 -8.488 1.00 25.00 C ATOM 0 HA PRO A 11 9.623 6.243 -7.834 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.333 6.444 -10.312 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.409 6.528 -8.825 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.359 8.797 -10.592 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.801 8.591 -9.815 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.748 10.201 -8.773 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.570 9.387 -7.762 1.00 25.00 H new ATOM 149 N THR A 12 10.840 5.497 -9.866 1.00 25.00 N ATOM 150 CA THR A 12 11.937 5.079 -10.752 1.00 25.00 C ATOM 151 C THR A 12 11.432 4.941 -12.221 1.00 25.00 C ATOM 152 O THR A 12 10.372 4.301 -12.448 1.00 25.00 O ATOM 153 CB THR A 12 12.480 3.739 -10.277 1.00 25.00 C ATOM 154 OG1 THR A 12 12.812 3.853 -8.887 1.00 25.00 O ATOM 155 CG2 THR A 12 13.758 3.300 -11.030 1.00 25.00 C ATOM 0 H THR A 12 10.217 4.739 -9.587 1.00 25.00 H new ATOM 0 HA THR A 12 12.723 5.834 -10.722 1.00 25.00 H new ATOM 0 HB THR A 12 11.707 2.994 -10.465 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.991 3.842 -8.353 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.095 2.338 -10.645 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.540 3.209 -12.094 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.541 4.044 -10.882 1.00 25.00 H new ATOM 163 N SER A 13 12.088 5.547 -13.183 1.00 25.00 N ATOM 164 CA SER A 13 11.645 5.450 -14.563 1.00 25.00 C ATOM 165 C SER A 13 11.867 4.005 -15.004 1.00 25.00 C ATOM 166 O SER A 13 12.935 3.387 -14.737 1.00 25.00 O ATOM 167 CB SER A 13 12.490 6.370 -15.457 1.00 25.00 C ATOM 168 OG SER A 13 13.918 6.176 -15.204 1.00 25.00 O ATOM 0 H SER A 13 12.926 6.111 -13.042 1.00 25.00 H new ATOM 0 HA SER A 13 10.599 5.744 -14.646 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.271 6.166 -16.505 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.222 7.410 -15.272 1.00 25.00 H new ATOM 0 HG SER A 13 14.092 5.229 -15.019 1.00 25.00 H new ATOM 174 N CYS A 14 10.902 3.468 -15.712 1.00 25.00 N ATOM 175 CA CYS A 14 10.932 2.080 -16.124 1.00 25.00 C ATOM 176 C CYS A 14 10.363 1.871 -17.553 1.00 25.00 C ATOM 177 O CYS A 14 9.706 2.745 -18.135 1.00 25.00 O ATOM 178 CB CYS A 14 10.035 1.271 -15.169 1.00 25.00 C ATOM 179 SG CYS A 14 8.361 2.002 -15.078 1.00 25.00 S ATOM 0 H CYS A 14 10.074 3.978 -16.020 1.00 25.00 H new ATOM 0 HA CYS A 14 11.974 1.759 -16.107 1.00 25.00 H new ATOM 0 HB2 CYS A 14 9.968 0.239 -15.512 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.482 1.248 -14.175 1.00 25.00 H new ATOM 184 N SER A 15 10.550 0.647 -18.062 1.00 25.00 N ATOM 185 CA SER A 15 9.999 0.225 -19.374 1.00 25.00 C ATOM 186 C SER A 15 9.231 -1.102 -19.151 1.00 25.00 C ATOM 187 O SER A 15 8.468 -1.497 -19.993 1.00 25.00 O ATOM 188 CB SER A 15 11.157 -0.017 -20.393 1.00 25.00 C ATOM 189 OG SER A 15 12.082 1.055 -20.439 1.00 25.00 O ATOM 0 H SER A 15 11.083 -0.081 -17.586 1.00 25.00 H new ATOM 0 HA SER A 15 9.343 0.998 -19.773 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.683 -0.934 -20.127 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.735 -0.169 -21.386 1.00 25.00 H new ATOM 0 HG SER A 15 12.786 0.852 -21.090 1.00 25.00 H new ATOM 195 N GLN A 16 9.438 -1.760 -18.039 1.00 25.00 N ATOM 196 CA GLN A 16 8.780 -3.041 -17.709 1.00 25.00 C ATOM 197 C GLN A 16 8.611 -3.142 -16.210 1.00 25.00 C ATOM 198 O GLN A 16 9.319 -2.431 -15.462 1.00 25.00 O ATOM 199 CB GLN A 16 9.620 -4.222 -18.239 1.00 25.00 C ATOM 200 CG GLN A 16 10.950 -4.439 -17.554 1.00 25.00 C ATOM 201 CD GLN A 16 11.784 -5.525 -18.217 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.357 -6.711 -18.296 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.969 -5.147 -18.695 1.00 25.00 N ATOM 0 H GLN A 16 10.075 -1.433 -17.313 1.00 25.00 H new ATOM 0 HA GLN A 16 7.799 -3.080 -18.183 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.031 -5.134 -18.145 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.801 -4.067 -19.303 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.511 -3.505 -17.556 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.777 -4.705 -16.511 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.269 -4.176 -18.606 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.577 -5.829 -19.150 1.00 25.00 H new ATOM 212 N ASP A 17 7.717 -4.027 -15.785 1.00 25.00 N ATOM 213 CA ASP A 17 7.462 -4.242 -14.341 1.00 25.00 C ATOM 214 C ASP A 17 8.666 -4.795 -13.618 1.00 25.00 C ATOM 215 O ASP A 17 8.812 -4.625 -12.409 1.00 25.00 O ATOM 216 CB ASP A 17 6.316 -5.253 -14.107 1.00 25.00 C ATOM 217 CG ASP A 17 4.944 -4.754 -14.586 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.831 -3.582 -15.015 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.028 -5.570 -14.630 1.00 25.00 O ATOM 0 H ASP A 17 7.154 -4.610 -16.404 1.00 25.00 H new ATOM 0 HA ASP A 17 7.205 -3.256 -13.954 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.554 -6.184 -14.622 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.258 -5.483 -13.043 1.00 25.00 H new ATOM 224 N SER A 18 9.520 -5.534 -14.329 1.00 25.00 N ATOM 225 CA SER A 18 10.715 -6.142 -13.711 1.00 25.00 C ATOM 226 C SER A 18 11.708 -5.058 -13.233 1.00 25.00 C ATOM 227 O SER A 18 12.596 -5.344 -12.389 1.00 25.00 O ATOM 228 CB SER A 18 11.439 -7.084 -14.696 1.00 25.00 C ATOM 229 OG SER A 18 12.574 -7.780 -14.078 1.00 25.00 O ATOM 0 H SER A 18 9.414 -5.729 -15.325 1.00 25.00 H new ATOM 0 HA SER A 18 10.368 -6.719 -12.853 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.731 -7.819 -15.078 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.792 -6.508 -15.551 1.00 25.00 H new ATOM 0 HG SER A 18 12.999 -8.365 -14.740 1.00 25.00 H new ATOM 235 N ASP A 19 11.603 -3.839 -13.761 1.00 25.00 N ATOM 236 CA ASP A 19 12.450 -2.750 -13.293 1.00 25.00 C ATOM 237 C ASP A 19 12.054 -2.288 -11.869 1.00 25.00 C ATOM 238 O ASP A 19 12.806 -1.604 -11.163 1.00 25.00 O ATOM 239 CB ASP A 19 12.326 -1.518 -14.214 1.00 25.00 C ATOM 240 CG ASP A 19 12.696 -1.810 -15.666 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.611 -2.641 -15.909 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.068 -1.226 -16.584 1.00 50.00 O ATOM 0 H ASP A 19 10.949 -3.586 -14.502 1.00 25.00 H new ATOM 0 HA ASP A 19 13.469 -3.138 -13.295 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.302 -1.145 -14.175 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.969 -0.724 -13.835 1.00 25.00 H new ATOM 247 N CYS A 20 10.865 -2.647 -11.430 1.00 25.00 N ATOM 248 CA CYS A 20 10.324 -2.134 -10.202 1.00 25.00 C ATOM 249 C CYS A 20 10.512 -3.075 -8.980 1.00 25.00 C ATOM 250 O CYS A 20 11.008 -4.206 -9.124 1.00 25.00 O ATOM 251 CB CYS A 20 8.838 -1.810 -10.413 1.00 25.00 C ATOM 252 SG CYS A 20 8.630 -0.751 -11.868 1.00 25.00 S ATOM 0 H CYS A 20 10.253 -3.301 -11.918 1.00 25.00 H new ATOM 0 HA CYS A 20 10.887 -1.234 -9.956 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.272 -2.732 -10.541 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.438 -1.311 -9.530 1.00 25.00 H new ATOM 257 N LEU A 21 10.134 -2.590 -7.804 1.00 25.00 N ATOM 258 CA LEU A 21 10.229 -3.400 -6.631 1.00 25.00 C ATOM 259 C LEU A 21 9.191 -4.529 -6.693 1.00 25.00 C ATOM 260 O LEU A 21 8.296 -4.542 -7.551 1.00 25.00 O ATOM 261 CB LEU A 21 10.010 -2.568 -5.405 1.00 25.00 C ATOM 262 CG LEU A 21 10.995 -1.414 -5.189 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.432 -0.433 -4.152 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.393 -1.882 -4.730 1.00 25.00 C ATOM 0 H LEU A 21 9.766 -1.651 -7.654 1.00 25.00 H new ATOM 0 HA LEU A 21 11.227 -3.835 -6.583 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.002 -2.156 -5.446 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.052 -3.222 -4.534 1.00 25.00 H new ATOM 0 HG LEU A 21 11.116 -0.929 -6.158 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.138 0.384 -4.004 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.483 -0.033 -4.508 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.275 -0.953 -3.207 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.041 -1.016 -4.596 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.305 -2.419 -3.786 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.822 -2.542 -5.484 1.00 25.00 H new ATOM 276 N ALA A 22 9.324 -5.501 -5.816 1.00 25.00 N ATOM 277 CA ALA A 22 8.429 -6.635 -5.791 1.00 25.00 C ATOM 278 C ALA A 22 6.959 -6.243 -5.593 1.00 25.00 C ATOM 279 O ALA A 22 6.648 -5.551 -4.605 1.00 25.00 O ATOM 280 CB ALA A 22 8.867 -7.661 -4.734 1.00 25.00 C ATOM 0 H ALA A 22 10.053 -5.526 -5.103 1.00 25.00 H new ATOM 0 HA ALA A 22 8.495 -7.095 -6.777 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.176 -8.504 -4.737 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.872 -8.015 -4.965 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.864 -7.193 -3.750 1.00 25.00 H new ATOM 286 N GLY A 23 6.079 -6.678 -6.502 1.00 25.00 N ATOM 287 CA GLY A 23 4.652 -6.429 -6.340 1.00 25.00 C ATOM 288 C GLY A 23 4.181 -5.117 -6.985 1.00 25.00 C ATOM 289 O GLY A 23 2.981 -4.918 -7.154 1.00 25.00 O ATOM 0 H GLY A 23 6.330 -7.196 -7.344 1.00 25.00 H new ATOM 0 HA2 GLY A 23 4.095 -7.259 -6.775 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.414 -6.408 -5.277 1.00 25.00 H new ATOM 293 N CYS A 24 5.159 -4.296 -7.403 1.00 25.00 N ATOM 294 CA CYS A 24 4.924 -2.998 -8.005 1.00 25.00 C ATOM 295 C CYS A 24 4.943 -3.205 -9.508 1.00 25.00 C ATOM 296 O CYS A 24 5.466 -4.237 -9.959 1.00 25.00 O ATOM 297 CB CYS A 24 6.027 -2.043 -7.627 1.00 25.00 C ATOM 298 SG CYS A 24 6.467 -2.171 -5.860 1.00 25.00 S ATOM 0 H CYS A 24 6.148 -4.532 -7.325 1.00 25.00 H new ATOM 0 HA CYS A 24 3.976 -2.582 -7.665 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.908 -2.247 -8.236 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.715 -1.023 -7.850 1.00 25.00 H new ATOM 303 N VAL A 25 4.445 -2.244 -10.275 1.00 25.00 N ATOM 304 CA VAL A 25 4.366 -2.331 -11.757 1.00 25.00 C ATOM 305 C VAL A 25 4.907 -1.065 -12.393 1.00 25.00 C ATOM 306 O VAL A 25 5.037 -0.046 -11.731 1.00 25.00 O ATOM 307 CB VAL A 25 2.852 -2.502 -12.211 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.352 -3.900 -11.816 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.946 -1.361 -11.555 1.00 25.00 C ATOM 0 H VAL A 25 4.078 -1.370 -9.900 1.00 25.00 H new ATOM 0 HA VAL A 25 4.958 -3.189 -12.076 1.00 25.00 H new ATOM 0 HB VAL A 25 2.784 -2.402 -13.294 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.314 -4.017 -12.127 1.00 25.00 H new ATOM 0 HG12 VAL A 25 2.965 -4.657 -12.305 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.422 -4.019 -10.735 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.912 -1.489 -11.874 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.002 -1.431 -10.469 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.305 -0.383 -11.874 1.00 25.00 H new ATOM 319 N CYS A 26 5.178 -1.117 -13.692 1.00 25.00 N ATOM 320 CA CYS A 26 5.584 0.070 -14.421 1.00 25.00 C ATOM 321 C CYS A 26 4.247 0.758 -14.809 1.00 25.00 C ATOM 322 O CYS A 26 3.386 0.146 -15.466 1.00 25.00 O ATOM 323 CB CYS A 26 6.428 -0.303 -15.661 1.00 25.00 C ATOM 324 SG CYS A 26 7.258 1.089 -16.520 1.00 25.00 S ATOM 0 H CYS A 26 5.123 -1.965 -14.256 1.00 25.00 H new ATOM 0 HA CYS A 26 6.221 0.730 -13.832 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.190 -1.020 -15.355 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.781 -0.811 -16.376 1.00 25.00 H new ATOM 329 N GLY A 27 4.060 1.986 -14.342 1.00 25.00 N ATOM 330 CA GLY A 27 2.805 2.684 -14.535 1.00 25.00 C ATOM 331 C GLY A 27 2.655 3.293 -15.933 1.00 25.00 C ATOM 332 O GLY A 27 3.621 3.298 -16.711 1.00 25.00 O ATOM 0 H GLY A 27 4.764 2.515 -13.828 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.982 1.991 -14.358 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.720 3.476 -13.791 1.00 25.00 H new ATOM 336 N PRO A 28 1.499 3.882 -16.269 1.00 25.00 N ATOM 337 CA PRO A 28 1.329 4.438 -17.608 1.00 25.00 C ATOM 338 C PRO A 28 2.081 5.762 -17.832 1.00 25.00 C ATOM 339 O PRO A 28 2.303 6.260 -18.906 1.00 25.00 O ATOM 340 CB PRO A 28 -0.183 4.622 -17.715 1.00 25.00 C ATOM 341 CG PRO A 28 -0.633 4.895 -16.305 1.00 25.00 C ATOM 342 CD PRO A 28 0.272 4.037 -15.468 1.00 25.00 C ATOM 0 HA PRO A 28 1.749 3.784 -18.373 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.436 5.449 -18.379 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.663 3.731 -18.119 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.532 5.950 -16.050 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.681 4.631 -16.161 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.484 4.507 -14.508 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.185 3.071 -15.256 1.00 25.00 H new ATOM 350 N ASN A 29 2.509 6.326 -16.717 1.00 25.00 N ATOM 351 CA ASN A 29 3.338 7.552 -16.710 1.00 25.00 C ATOM 352 C ASN A 29 4.842 7.226 -17.025 1.00 25.00 C ATOM 353 O ASN A 29 5.638 8.132 -17.242 1.00 25.00 O ATOM 354 CB ASN A 29 3.206 8.194 -15.300 1.00 25.00 C ATOM 355 CG ASN A 29 3.710 7.302 -14.185 1.00 25.00 C ATOM 356 OD1 ASN A 29 4.005 6.159 -14.384 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.773 7.787 -13.011 1.00 25.00 N ATOM 0 H ASN A 29 2.302 5.961 -15.787 1.00 25.00 H new ATOM 0 HA ASN A 29 2.994 8.239 -17.483 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.760 9.133 -15.283 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.160 8.437 -15.116 1.00 25.00 H new ATOM 0 HD21 ASN A 29 4.076 7.201 -12.233 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.520 8.762 -12.848 1.00 25.00 H new ATOM 364 N GLY A 30 5.161 5.936 -17.045 1.00 25.00 N ATOM 365 CA GLY A 30 6.501 5.502 -17.411 1.00 25.00 C ATOM 366 C GLY A 30 7.409 5.348 -16.236 1.00 25.00 C ATOM 367 O GLY A 30 8.646 5.296 -16.350 1.00 25.00 O ATOM 0 H GLY A 30 4.516 5.181 -16.814 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.437 4.551 -17.940 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.933 6.223 -18.104 1.00 25.00 H new ATOM 371 N PHE A 31 6.783 5.315 -15.078 1.00 25.00 N ATOM 372 CA PHE A 31 7.463 5.236 -13.788 1.00 25.00 C ATOM 373 C PHE A 31 6.913 4.091 -12.957 1.00 25.00 C ATOM 374 O PHE A 31 5.747 3.810 -13.045 1.00 25.00 O ATOM 375 CB PHE A 31 7.213 6.512 -12.984 1.00 25.00 C ATOM 376 CG PHE A 31 8.079 7.652 -13.359 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.399 7.676 -12.954 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.585 8.725 -14.099 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.224 8.804 -13.251 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.380 9.862 -14.369 1.00 25.00 C ATOM 381 CZ PHE A 31 9.712 9.896 -13.961 1.00 25.00 C ATOM 0 H PHE A 31 5.766 5.343 -14.998 1.00 25.00 H new ATOM 0 HA PHE A 31 8.524 5.092 -13.991 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.171 6.807 -13.109 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.358 6.294 -11.926 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.810 6.838 -12.410 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.573 8.687 -14.474 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.253 8.814 -12.924 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.955 10.706 -14.892 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.336 10.747 -14.188 1.00 25.00 H new ATOM 391 N CYS A 32 7.767 3.469 -12.155 1.00 25.00 N ATOM 392 CA CYS A 32 7.369 2.405 -11.223 1.00 25.00 C ATOM 393 C CYS A 32 6.344 2.935 -10.221 1.00 25.00 C ATOM 394 O CYS A 32 6.427 4.084 -9.803 1.00 25.00 O ATOM 395 CB CYS A 32 8.553 1.890 -10.459 1.00 25.00 C ATOM 396 SG CYS A 32 9.697 0.940 -11.473 1.00 25.00 S ATOM 0 H CYS A 32 8.764 3.685 -12.127 1.00 25.00 H new ATOM 0 HA CYS A 32 6.936 1.597 -11.813 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.085 2.732 -10.016 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.203 1.266 -9.637 1.00 25.00 H new ATOM 401 N GLY A 33 5.455 2.054 -9.819 1.00 25.00 N ATOM 402 CA GLY A 33 4.409 2.393 -8.851 1.00 25.00 C ATOM 403 C GLY A 33 3.432 1.287 -8.726 1.00 25.00 C ATOM 404 O GLY A 33 3.874 0.113 -8.672 1.00 50.00 O ATOM 405 OXT GLY A 33 2.223 1.564 -8.568 1.00 50.00 O ATOM 0 H GLY A 33 5.427 1.088 -10.144 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.859 2.599 -7.880 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.897 3.303 -9.165 1.00 25.00 H new TER 409 GLY A 33