USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 5 GLN : amide:sc= 0.146 K(o=1.7,f=-4.9) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 172:sc= 1.53 (180deg=0.694) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0351) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.337 K(o=0.34,f=-7.7!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 161:sc= -0.122 (180deg=-0.322) USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.023) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.927 -5.890 -0.056 1.00 0.00 N ATOM 25 CA TYR A 3 -1.744 -5.060 -0.939 1.00 0.00 C ATOM 26 C TYR A 3 -2.327 -3.867 -0.165 1.00 0.00 C ATOM 27 O TYR A 3 -2.136 -3.776 1.051 1.00 0.00 O ATOM 28 CB TYR A 3 -2.769 -5.944 -1.685 1.00 0.00 C ATOM 29 CG TYR A 3 -2.134 -6.992 -2.584 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.856 -8.280 -2.083 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.746 -6.662 -3.894 1.00 0.00 C ATOM 32 CE1 TYR A 3 -1.128 -9.202 -2.860 1.00 0.00 C ATOM 33 CE2 TYR A 3 -1.019 -7.581 -4.674 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.695 -8.851 -4.155 1.00 0.00 C ATOM 35 OH TYR A 3 0.010 -9.739 -4.904 1.00 0.00 O ATOM 0 HA TYR A 3 -1.138 -4.604 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.405 -6.443 -0.954 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.416 -5.306 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.203 -8.561 -1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.007 -5.698 -4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.901 -10.180 -2.463 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.709 -7.312 -5.673 1.00 0.00 H new ATOM 0 HH TYR A 3 0.228 -9.336 -5.770 1.00 0.00 H new ATOM 45 N CYS A 4 -3.045 -2.958 -0.833 1.00 0.00 N ATOM 46 CA CYS A 4 -3.731 -1.844 -0.166 1.00 0.00 C ATOM 47 C CYS A 4 -5.238 -1.792 -0.472 1.00 0.00 C ATOM 48 O CYS A 4 -6.056 -2.097 0.400 1.00 0.00 O ATOM 49 CB CYS A 4 -2.969 -0.512 -0.332 1.00 0.00 C ATOM 50 SG CYS A 4 -1.929 -0.171 -1.791 1.00 0.00 S ATOM 0 H CYS A 4 -3.167 -2.972 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.705 -2.039 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.712 0.284 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.328 -0.405 0.543 1.00 0.00 H new ATOM 55 N GLN A 5 -5.612 -1.569 -1.733 1.00 0.00 N ATOM 56 CA GLN A 5 -7.010 -1.593 -2.187 1.00 0.00 C ATOM 57 C GLN A 5 -7.660 -2.959 -1.929 1.00 0.00 C ATOM 58 O GLN A 5 -8.609 -3.074 -1.151 1.00 0.00 O ATOM 59 CB GLN A 5 -7.063 -1.121 -3.657 1.00 0.00 C ATOM 60 CG GLN A 5 -8.102 -1.777 -4.586 1.00 0.00 C ATOM 61 CD GLN A 5 -7.638 -3.053 -5.291 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.421 -3.956 -5.541 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.405 -3.169 -5.725 1.00 0.00 N ATOM 0 H GLN A 5 -4.947 -1.364 -2.479 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.614 -0.897 -1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.245 -0.046 -3.657 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.077 -1.277 -4.094 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.992 -2.008 -4.001 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.397 -1.051 -5.343 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.726 -2.433 -5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.126 -3.995 -6.254 1.00 0.00 H new ATOM 72 N LYS A 6 -7.011 -4.019 -2.429 1.00 0.00 N ATOM 73 CA LYS A 6 -7.424 -5.423 -2.271 1.00 0.00 C ATOM 74 C LYS A 6 -7.215 -5.980 -0.849 1.00 0.00 C ATOM 75 O LYS A 6 -7.423 -7.168 -0.623 1.00 0.00 O ATOM 76 CB LYS A 6 -6.689 -6.266 -3.334 1.00 0.00 C ATOM 77 CG LYS A 6 -7.550 -7.439 -3.824 1.00 0.00 C ATOM 78 CD LYS A 6 -6.759 -8.332 -4.789 1.00 0.00 C ATOM 79 CE LYS A 6 -7.629 -9.431 -5.412 1.00 0.00 C ATOM 80 NZ LYS A 6 -8.251 -10.310 -4.392 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.154 -3.921 -2.974 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.502 -5.479 -2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.422 -5.632 -4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.758 -6.648 -2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.889 -8.028 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.441 -7.058 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.332 -7.717 -5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.926 -8.790 -4.256 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.411 -8.972 -6.017 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.020 -10.035 -6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.773 -11.075 -4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.510 -10.718 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.907 -9.753 -3.808 1.00 0.00 H new ATOM 94 N TRP A 7 -6.851 -5.134 0.118 1.00 0.00 N ATOM 95 CA TRP A 7 -6.443 -5.512 1.478 1.00 0.00 C ATOM 96 C TRP A 7 -7.244 -4.795 2.574 1.00 0.00 C ATOM 97 O TRP A 7 -7.075 -5.098 3.749 1.00 0.00 O ATOM 98 CB TRP A 7 -4.929 -5.275 1.579 1.00 0.00 C ATOM 99 CG TRP A 7 -4.217 -5.613 2.855 1.00 0.00 C ATOM 100 CD1 TRP A 7 -3.990 -4.769 3.890 1.00 0.00 C ATOM 101 CD2 TRP A 7 -3.854 -6.938 3.347 1.00 0.00 C ATOM 102 NE1 TRP A 7 -3.428 -5.460 4.945 1.00 0.00 N ATOM 103 CE2 TRP A 7 -3.325 -6.803 4.666 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.914 -8.242 2.808 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -2.852 -7.895 5.403 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -3.460 -9.349 3.549 1.00 0.00 C ATOM 107 CH2 TRP A 7 -2.921 -9.177 4.835 1.00 0.00 C ATOM 0 H TRP A 7 -6.831 -4.125 -0.029 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.666 -6.564 1.653 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.454 -5.843 0.779 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.748 -4.220 1.372 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.215 -3.713 3.890 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.128 -5.030 5.820 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.313 -8.391 1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.441 -7.754 6.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.527 -10.340 3.125 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.559 -10.032 5.387 1.00 0.00 H new ATOM 118 N MET A 8 -8.140 -3.866 2.212 1.00 0.00 N ATOM 119 CA MET A 8 -8.873 -3.028 3.176 1.00 0.00 C ATOM 120 C MET A 8 -7.932 -2.224 4.091 1.00 0.00 C ATOM 121 O MET A 8 -8.007 -2.300 5.315 1.00 0.00 O ATOM 122 CB MET A 8 -9.922 -3.848 3.952 1.00 0.00 C ATOM 123 CG MET A 8 -10.919 -4.515 3.002 1.00 0.00 C ATOM 124 SD MET A 8 -12.457 -5.048 3.791 1.00 0.00 S ATOM 125 CE MET A 8 -11.834 -6.389 4.847 1.00 0.00 C ATOM 0 H MET A 8 -8.379 -3.673 1.239 1.00 0.00 H new ATOM 0 HA MET A 8 -9.425 -2.282 2.604 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.422 -4.609 4.551 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.456 -3.197 4.645 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.159 -3.819 2.199 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.442 -5.380 2.542 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.662 -6.827 5.405 1.00 0.00 H new ATOM 0 HE2 MET A 8 -11.369 -7.155 4.226 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.097 -5.991 5.544 1.00 0.00 H new ATOM 135 N GLN A 9 -7.059 -1.431 3.465 1.00 0.00 N ATOM 136 CA GLN A 9 -5.996 -0.577 4.029 1.00 0.00 C ATOM 137 C GLN A 9 -6.400 0.529 5.041 1.00 0.00 C ATOM 138 O GLN A 9 -5.818 1.615 5.026 1.00 0.00 O ATOM 139 CB GLN A 9 -5.251 0.042 2.835 1.00 0.00 C ATOM 140 CG GLN A 9 -6.195 0.911 1.970 1.00 0.00 C ATOM 141 CD GLN A 9 -5.465 1.825 1.006 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.664 1.765 -0.199 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.510 2.593 1.478 1.00 0.00 N ATOM 0 H GLN A 9 -7.076 -1.360 2.448 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.388 -1.234 4.651 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.423 0.651 3.197 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.820 -0.750 2.223 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.860 0.258 1.405 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.822 1.515 2.626 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.345 2.642 2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.933 3.140 0.839 1.00 0.00 H new ATOM 152 N THR A 10 -7.416 0.317 5.876 1.00 0.00 N ATOM 153 CA THR A 10 -7.785 1.192 7.005 1.00 0.00 C ATOM 154 C THR A 10 -7.948 2.658 6.567 1.00 0.00 C ATOM 155 O THR A 10 -7.214 3.551 6.999 1.00 0.00 O ATOM 156 CB THR A 10 -6.834 1.001 8.209 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.133 -0.226 8.201 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.620 0.994 9.513 1.00 0.00 C ATOM 0 H THR A 10 -8.030 -0.493 5.789 1.00 0.00 H new ATOM 0 HA THR A 10 -8.770 0.886 7.357 1.00 0.00 H new ATOM 0 HB THR A 10 -6.131 1.830 8.129 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.552 -0.276 8.989 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.935 0.859 10.350 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.147 1.941 9.625 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.341 0.177 9.499 1.00 0.00 H new ATOM 166 N CYS A 11 -8.802 2.849 5.557 1.00 0.00 N ATOM 167 CA CYS A 11 -8.875 4.023 4.684 1.00 0.00 C ATOM 168 C CYS A 11 -9.534 5.242 5.363 1.00 0.00 C ATOM 169 O CYS A 11 -10.673 5.605 5.081 1.00 0.00 O ATOM 170 CB CYS A 11 -9.497 3.613 3.338 1.00 0.00 C ATOM 171 SG CYS A 11 -8.735 4.438 1.919 1.00 0.00 S ATOM 0 H CYS A 11 -9.501 2.147 5.313 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.867 4.382 4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.404 2.534 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.563 3.841 3.353 1.00 0.00 H new ATOM 176 N ASP A 12 -8.822 5.781 6.347 1.00 0.00 N ATOM 177 CA ASP A 12 -9.090 7.003 7.109 1.00 0.00 C ATOM 178 C ASP A 12 -9.054 8.340 6.338 1.00 0.00 C ATOM 179 O ASP A 12 -8.714 8.370 5.156 1.00 0.00 O ATOM 180 CB ASP A 12 -8.112 7.006 8.291 1.00 0.00 C ATOM 181 CG ASP A 12 -8.544 6.143 9.468 1.00 0.00 C ATOM 182 OD1 ASP A 12 -9.718 6.212 9.902 1.00 0.00 O ATOM 183 OD2 ASP A 12 -7.687 5.423 10.019 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.961 5.334 6.663 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.135 6.961 7.417 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.138 6.662 7.942 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.982 8.032 8.637 1.00 0.00 H new ATOM 188 N SER A 13 -9.356 9.470 6.995 1.00 0.00 N ATOM 189 CA SER A 13 -9.398 10.799 6.350 1.00 0.00 C ATOM 190 C SER A 13 -8.074 11.243 5.724 1.00 0.00 C ATOM 191 O SER A 13 -8.102 11.977 4.743 1.00 0.00 O ATOM 192 CB SER A 13 -9.878 11.859 7.343 1.00 0.00 C ATOM 193 OG SER A 13 -9.858 13.182 6.818 1.00 0.00 O ATOM 0 H SER A 13 -9.579 9.492 7.990 1.00 0.00 H new ATOM 0 HA SER A 13 -10.104 10.697 5.526 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.893 11.617 7.657 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.251 11.821 8.234 1.00 0.00 H new ATOM 0 HG SER A 13 -10.177 13.809 7.500 1.00 0.00 H new ATOM 199 N GLU A 14 -6.914 10.818 6.226 1.00 0.00 N ATOM 200 CA GLU A 14 -5.627 11.106 5.573 1.00 0.00 C ATOM 201 C GLU A 14 -5.354 10.180 4.371 1.00 0.00 C ATOM 202 O GLU A 14 -4.476 10.456 3.546 1.00 0.00 O ATOM 203 CB GLU A 14 -4.506 10.907 6.609 1.00 0.00 C ATOM 204 CG GLU A 14 -3.255 11.745 6.327 1.00 0.00 C ATOM 205 CD GLU A 14 -3.457 13.203 6.736 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.184 14.107 5.917 1.00 0.00 O ATOM 207 OE2 GLU A 14 -3.837 13.479 7.895 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.835 10.272 7.084 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.661 12.130 5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.888 11.160 7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.229 9.853 6.635 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.406 11.328 6.869 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.012 11.694 5.266 1.00 0.00 H new ATOM 214 N ARG A 15 -5.945 8.979 4.396 1.00 0.00 N ATOM 215 CA ARG A 15 -5.233 7.754 4.031 1.00 0.00 C ATOM 216 C ARG A 15 -5.263 7.502 2.526 1.00 0.00 C ATOM 217 O ARG A 15 -6.234 6.989 1.979 1.00 0.00 O ATOM 218 CB ARG A 15 -5.787 6.584 4.865 1.00 0.00 C ATOM 219 CG ARG A 15 -4.696 5.585 5.279 1.00 0.00 C ATOM 220 CD ARG A 15 -4.409 4.593 4.129 1.00 0.00 C ATOM 221 NE ARG A 15 -3.115 3.942 4.434 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.819 3.276 5.540 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.704 2.790 6.352 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.582 3.063 5.863 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.917 8.832 4.666 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.175 7.861 4.269 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.272 6.977 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.552 6.063 4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.784 6.121 5.541 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.012 5.039 6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.205 3.852 4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.363 5.114 3.173 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.383 4.013 3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.698 2.911 6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.407 2.286 7.188 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.832 3.409 5.265 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.359 2.550 6.716 1.00 0.00 H new ATOM 238 N LYS A 16 -4.099 7.700 1.905 1.00 0.00 N ATOM 239 CA LYS A 16 -3.760 7.396 0.506 1.00 0.00 C ATOM 240 C LYS A 16 -4.335 6.063 0.010 1.00 0.00 C ATOM 241 O LYS A 16 -3.773 4.996 0.259 1.00 0.00 O ATOM 242 CB LYS A 16 -2.225 7.463 0.356 1.00 0.00 C ATOM 243 CG LYS A 16 -1.449 6.583 1.365 1.00 0.00 C ATOM 244 CD LYS A 16 0.030 6.944 1.446 1.00 0.00 C ATOM 245 CE LYS A 16 0.809 6.390 0.254 1.00 0.00 C ATOM 246 NZ LYS A 16 2.248 6.694 0.382 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.306 8.108 2.401 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.230 8.143 -0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.957 7.159 -0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.905 8.498 0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.899 6.687 2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.548 5.536 1.079 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.139 8.028 1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.451 6.551 2.371 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.665 5.312 0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.423 6.820 -0.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.758 6.309 -0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.383 7.724 0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.618 6.263 1.253 1.00 0.00 H new ATOM 260 N CYS A 17 -5.436 6.109 -0.741 1.00 0.00 N ATOM 261 CA CYS A 17 -5.967 4.903 -1.365 1.00 0.00 C ATOM 262 C CYS A 17 -5.069 4.456 -2.526 1.00 0.00 C ATOM 263 O CYS A 17 -4.780 5.243 -3.430 1.00 0.00 O ATOM 264 CB CYS A 17 -7.428 5.065 -1.784 1.00 0.00 C ATOM 265 SG CYS A 17 -8.015 3.646 -2.752 1.00 0.00 S ATOM 0 H CYS A 17 -5.970 6.958 -0.929 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.959 4.109 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.050 5.181 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.538 5.976 -2.372 1.00 0.00 H new ATOM 270 N CYS A 18 -4.719 3.167 -2.522 1.00 0.00 N ATOM 271 CA CYS A 18 -3.930 2.425 -3.514 1.00 0.00 C ATOM 272 C CYS A 18 -4.187 2.874 -4.970 1.00 0.00 C ATOM 273 O CYS A 18 -3.252 3.256 -5.671 1.00 0.00 O ATOM 274 CB CYS A 18 -4.328 0.948 -3.340 1.00 0.00 C ATOM 275 SG CYS A 18 -3.082 -0.362 -3.461 1.00 0.00 S ATOM 0 H CYS A 18 -5.006 2.559 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.869 2.605 -3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.798 0.855 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.095 0.732 -4.084 1.00 0.00 H new ATOM 280 N GLU A 19 -5.468 2.932 -5.368 1.00 0.00 N ATOM 281 CA GLU A 19 -5.929 3.301 -6.719 1.00 0.00 C ATOM 282 C GLU A 19 -6.707 4.632 -6.749 1.00 0.00 C ATOM 283 O GLU A 19 -7.190 5.046 -7.804 1.00 0.00 O ATOM 284 CB GLU A 19 -6.831 2.201 -7.324 1.00 0.00 C ATOM 285 CG GLU A 19 -6.621 0.756 -6.855 1.00 0.00 C ATOM 286 CD GLU A 19 -5.273 0.130 -7.221 1.00 0.00 C ATOM 287 OE1 GLU A 19 -4.455 0.746 -7.944 1.00 0.00 O ATOM 288 OE2 GLU A 19 -5.025 -1.006 -6.756 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.240 2.716 -4.737 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.021 3.417 -7.311 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.867 2.470 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.703 2.222 -8.406 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.733 0.725 -5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.414 0.138 -7.275 1.00 0.00 H new ATOM 295 N GLY A 20 -6.915 5.289 -5.604 1.00 0.00 N ATOM 296 CA GLY A 20 -7.742 6.497 -5.515 1.00 0.00 C ATOM 297 C GLY A 20 -9.255 6.290 -5.674 1.00 0.00 C ATOM 298 O GLY A 20 -9.945 7.218 -6.087 1.00 0.00 O ATOM 0 H GLY A 20 -6.515 4.998 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.559 6.968 -4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.409 7.199 -6.280 1.00 0.00 H new ATOM 302 N MET A 21 -9.784 5.089 -5.415 1.00 0.00 N ATOM 303 CA MET A 21 -11.239 4.854 -5.356 1.00 0.00 C ATOM 304 C MET A 21 -11.858 5.516 -4.107 1.00 0.00 C ATOM 305 O MET A 21 -11.157 6.121 -3.292 1.00 0.00 O ATOM 306 CB MET A 21 -11.553 3.342 -5.380 1.00 0.00 C ATOM 307 CG MET A 21 -10.920 2.571 -6.537 1.00 0.00 C ATOM 308 SD MET A 21 -11.668 2.892 -8.153 1.00 0.00 S ATOM 309 CE MET A 21 -10.493 4.139 -8.753 1.00 0.00 C ATOM 0 H MET A 21 -9.224 4.255 -5.241 1.00 0.00 H new ATOM 0 HA MET A 21 -11.686 5.311 -6.239 1.00 0.00 H new ATOM 0 HB2 MET A 21 -11.216 2.901 -4.442 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.634 3.211 -5.424 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.860 2.820 -6.586 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.987 1.504 -6.325 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.571 4.221 -9.837 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.722 5.103 -8.299 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.479 3.843 -8.483 1.00 0.00 H new ATOM 319 N VAL A 22 -13.165 5.326 -3.906 1.00 0.00 N ATOM 320 CA VAL A 22 -13.896 5.692 -2.682 1.00 0.00 C ATOM 321 C VAL A 22 -13.206 5.103 -1.448 1.00 0.00 C ATOM 322 O VAL A 22 -13.189 3.888 -1.264 1.00 0.00 O ATOM 323 CB VAL A 22 -15.358 5.201 -2.750 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.156 5.556 -1.491 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.089 5.806 -3.949 1.00 0.00 C ATOM 0 H VAL A 22 -13.766 4.900 -4.611 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.896 6.779 -2.602 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.299 4.117 -2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.177 5.188 -1.591 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.688 5.095 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.172 6.638 -1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -17.116 5.442 -3.971 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.091 6.893 -3.864 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.582 5.515 -4.869 1.00 0.00 H new ATOM 335 N CYS A 23 -12.677 5.983 -0.597 1.00 0.00 N ATOM 336 CA CYS A 23 -11.914 5.652 0.603 1.00 0.00 C ATOM 337 C CYS A 23 -12.742 6.002 1.844 1.00 0.00 C ATOM 338 O CYS A 23 -13.033 7.186 2.050 1.00 0.00 O ATOM 339 CB CYS A 23 -10.598 6.439 0.534 1.00 0.00 C ATOM 340 SG CYS A 23 -9.478 6.330 1.956 1.00 0.00 S ATOM 0 H CYS A 23 -12.774 6.989 -0.733 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.688 4.588 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.053 6.105 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -10.843 7.490 0.379 1.00 0.00 H new ATOM 345 N ARG A 24 -13.195 4.982 2.588 1.00 0.00 N ATOM 346 CA ARG A 24 -13.867 5.062 3.905 1.00 0.00 C ATOM 347 C ARG A 24 -13.687 3.733 4.651 1.00 0.00 C ATOM 348 O ARG A 24 -14.420 2.780 4.379 1.00 0.00 O ATOM 349 CB ARG A 24 -15.385 5.344 3.793 1.00 0.00 C ATOM 350 CG ARG A 24 -15.853 6.734 3.330 1.00 0.00 C ATOM 351 CD ARG A 24 -16.234 6.609 1.842 1.00 0.00 C ATOM 352 NE ARG A 24 -16.812 7.896 1.439 1.00 0.00 N ATOM 353 CZ ARG A 24 -16.212 8.809 0.697 1.00 0.00 C ATOM 354 NH1 ARG A 24 -14.951 8.731 0.388 1.00 0.00 N ATOM 355 NH2 ARG A 24 -16.875 9.832 0.248 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.099 4.017 2.272 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.406 5.892 4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.806 4.609 3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.828 5.157 4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.706 7.070 3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.062 7.472 3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.358 6.373 1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.950 5.801 1.694 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.758 8.103 1.759 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.392 7.946 0.721 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.521 9.455 -0.188 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.866 9.934 0.468 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.405 10.533 -0.324 1.00 0.00 H new ATOM 369 N LEU A 25 -12.681 3.618 5.524 1.00 0.00 N ATOM 370 CA LEU A 25 -12.235 2.378 6.211 1.00 0.00 C ATOM 371 C LEU A 25 -11.627 1.305 5.282 1.00 0.00 C ATOM 372 O LEU A 25 -10.614 0.689 5.607 1.00 0.00 O ATOM 373 CB LEU A 25 -13.360 1.787 7.094 1.00 0.00 C ATOM 374 CG LEU A 25 -14.135 2.805 7.951 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.264 2.120 8.718 1.00 0.00 C ATOM 376 CD2 LEU A 25 -13.215 3.498 8.953 1.00 0.00 C ATOM 0 H LEU A 25 -12.118 4.425 5.792 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.412 2.693 6.852 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.069 1.267 6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.923 1.039 7.756 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.550 3.547 7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.798 2.858 9.316 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.954 1.657 8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.847 1.355 9.373 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.791 4.211 9.543 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.771 2.754 9.614 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.425 4.025 8.418 1.00 0.00 H new ATOM 388 N TRP A 26 -12.109 1.218 4.049 1.00 0.00 N ATOM 389 CA TRP A 26 -11.584 0.426 2.942 1.00 0.00 C ATOM 390 C TRP A 26 -11.657 1.190 1.609 1.00 0.00 C ATOM 391 O TRP A 26 -12.138 2.322 1.571 1.00 0.00 O ATOM 392 CB TRP A 26 -12.259 -0.955 2.916 1.00 0.00 C ATOM 393 CG TRP A 26 -13.723 -1.009 3.259 1.00 0.00 C ATOM 394 CD1 TRP A 26 -14.225 -1.331 4.476 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.865 -0.496 2.497 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.595 -1.172 4.478 1.00 0.00 N ATOM 397 CE2 TRP A 26 -16.042 -0.634 3.294 1.00 0.00 C ATOM 398 CE3 TRP A 26 -15.030 0.085 1.219 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -17.314 -0.255 2.841 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -16.303 0.473 0.754 1.00 0.00 C ATOM 401 CH2 TRP A 26 -17.443 0.306 1.560 1.00 0.00 C ATOM 0 H TRP A 26 -12.942 1.739 3.775 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.520 0.248 3.099 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -12.129 -1.376 1.919 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.725 -1.606 3.609 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -13.639 -1.663 5.320 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -16.201 -1.422 5.260 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -14.166 0.234 0.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -18.182 -0.393 3.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.404 0.903 -0.232 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -18.414 0.608 1.195 1.00 0.00 H new ATOM 412 N CYS A 27 -11.100 0.613 0.537 1.00 0.00 N ATOM 413 CA CYS A 27 -11.055 1.232 -0.791 1.00 0.00 C ATOM 414 C CYS A 27 -10.989 0.166 -1.908 1.00 0.00 C ATOM 415 O CYS A 27 -9.906 -0.197 -2.358 1.00 0.00 O ATOM 416 CB CYS A 27 -9.860 2.196 -0.824 1.00 0.00 C ATOM 417 SG CYS A 27 -9.936 3.379 -2.180 1.00 0.00 S ATOM 0 H CYS A 27 -10.663 -0.308 0.569 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.970 1.793 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.814 2.739 0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.939 1.619 -0.906 1.00 0.00 H new ATOM 422 N LYS A 28 -12.141 -0.433 -2.263 1.00 0.00 N ATOM 423 CA LYS A 28 -12.233 -1.591 -3.182 1.00 0.00 C ATOM 424 C LYS A 28 -12.150 -1.210 -4.668 1.00 0.00 C ATOM 425 O LYS A 28 -11.099 -1.331 -5.296 1.00 0.00 O ATOM 426 CB LYS A 28 -13.476 -2.468 -2.895 1.00 0.00 C ATOM 427 CG LYS A 28 -13.371 -3.424 -1.698 1.00 0.00 C ATOM 428 CD LYS A 28 -13.556 -2.760 -0.329 1.00 0.00 C ATOM 429 CE LYS A 28 -13.529 -3.796 0.803 1.00 0.00 C ATOM 430 NZ LYS A 28 -14.736 -4.653 0.835 1.00 0.00 N1+ ATOM 0 H LYS A 28 -13.049 -0.124 -1.916 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.346 -2.189 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.330 -1.810 -2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.692 -3.057 -3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.120 -4.208 -1.810 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.395 -3.909 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.768 -2.024 -0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.503 -2.221 -0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.646 -4.426 0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.432 -3.279 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.707 -5.262 1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.586 -4.055 0.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.764 -5.246 -0.019 1.00 0.00 H new ATOM 444 N LYS A 29 -13.284 -0.829 -5.269 1.00 0.00 N ATOM 445 CA LYS A 29 -13.391 -0.386 -6.669 1.00 0.00 C ATOM 446 C LYS A 29 -14.701 0.365 -6.878 1.00 0.00 C ATOM 447 O LYS A 29 -15.727 -0.048 -6.334 1.00 0.00 O ATOM 448 CB LYS A 29 -13.285 -1.595 -7.620 1.00 0.00 C ATOM 449 CG LYS A 29 -12.412 -1.275 -8.849 1.00 0.00 C ATOM 450 CD LYS A 29 -11.724 -2.522 -9.427 1.00 0.00 C ATOM 451 CE LYS A 29 -10.330 -2.808 -8.836 1.00 0.00 C ATOM 452 NZ LYS A 29 -10.365 -3.133 -7.389 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.180 -0.819 -4.782 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.568 0.293 -6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.862 -2.444 -7.084 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.282 -1.889 -7.948 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.031 -0.816 -9.620 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.654 -0.543 -8.571 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.363 -3.388 -9.255 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.631 -2.404 -10.507 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.876 -3.638 -9.377 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.691 -1.939 -8.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.422 -3.446 -7.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.642 -2.288 -6.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.055 -3.893 -7.220 1.00 0.00 H new ATOM 466 N LYS A 30 -14.640 1.484 -7.609 1.00 0.00 N ATOM 467 CA LYS A 30 -15.792 2.349 -7.913 1.00 0.00 C ATOM 468 C LYS A 30 -15.497 3.314 -9.076 1.00 0.00 C ATOM 469 O LYS A 30 -15.771 4.512 -8.976 1.00 0.00 O ATOM 470 CB LYS A 30 -16.249 3.073 -6.620 1.00 0.00 C ATOM 471 CG LYS A 30 -17.693 3.606 -6.677 1.00 0.00 C ATOM 472 CD LYS A 30 -18.753 2.495 -6.699 1.00 0.00 C ATOM 473 CE LYS A 30 -19.890 2.838 -7.669 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.620 1.615 -8.064 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.769 1.824 -8.016 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.620 1.732 -8.261 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.160 2.385 -5.780 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.573 3.905 -6.424 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.869 4.249 -5.815 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.809 4.226 -7.566 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.291 1.553 -6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.156 2.353 -5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.576 3.543 -7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.485 3.329 -8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.386 1.865 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.965 0.955 -8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -21.023 1.163 -7.218 1.00 0.00 H new ATOM 488 N LEU A 31 -14.883 2.828 -10.155 1.00 0.00 N ATOM 489 CA LEU A 31 -14.565 3.616 -11.355 1.00 0.00 C ATOM 490 C LEU A 31 -14.476 2.723 -12.601 1.00 0.00 C ATOM 491 O LEU A 31 -14.268 1.517 -12.487 1.00 0.00 O ATOM 492 CB LEU A 31 -13.253 4.397 -11.117 1.00 0.00 C ATOM 493 CG LEU A 31 -12.923 5.488 -12.155 1.00 0.00 C ATOM 494 CD1 LEU A 31 -13.993 6.582 -12.173 1.00 0.00 C ATOM 495 CD2 LEU A 31 -11.577 6.134 -11.831 1.00 0.00 C ATOM 0 H LEU A 31 -14.585 1.855 -10.225 1.00 0.00 H new ATOM 0 HA LEU A 31 -15.369 4.328 -11.540 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.303 4.862 -10.133 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.428 3.685 -11.092 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.887 5.007 -13.132 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.730 7.336 -12.915 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -14.958 6.143 -12.427 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -14.054 7.048 -11.189 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.355 6.903 -12.571 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.619 6.586 -10.840 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.795 5.375 -11.851 1.00 0.00 H new