USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= 1.06 K(o=1.1,f=-0.087) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= -0.0253 (180deg=-0.213) USER MOD Single : A 6 MET CE :methyl -162:sc= -0.117 (180deg=-0.567) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 81:sc= 0.152 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -166:sc= 0 (180deg=-0.381) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc=-0.00173 (180deg=-0.15) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.08) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -5.921 0.796 1.938 1.00 0.00 N ATOM 35 CA GLN A 3 -4.761 0.953 2.768 1.00 0.00 C ATOM 36 C GLN A 3 -3.999 2.196 2.421 1.00 0.00 C ATOM 37 O GLN A 3 -3.732 2.472 1.254 1.00 0.00 O ATOM 38 CB GLN A 3 -3.848 -0.272 2.764 1.00 0.00 C ATOM 39 CG GLN A 3 -4.534 -1.575 3.130 1.00 0.00 C ATOM 40 CD GLN A 3 -5.138 -1.558 4.515 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.291 -1.205 4.701 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.357 -1.923 5.495 1.00 0.00 N ATOM 0 HA GLN A 3 -5.134 1.056 3.787 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.406 -0.376 1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.029 -0.100 3.462 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.317 -1.784 2.401 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.813 -2.389 3.065 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.398 -2.212 5.302 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.706 -1.919 6.454 1.00 0.00 H new ATOM 51 N LYS A 4 -3.688 2.948 3.439 1.00 0.00 N ATOM 52 CA LYS A 4 -2.948 4.170 3.310 1.00 0.00 C ATOM 53 C LYS A 4 -1.469 3.868 3.396 1.00 0.00 C ATOM 54 O LYS A 4 -1.075 2.776 3.817 1.00 0.00 O ATOM 55 CB LYS A 4 -3.332 5.123 4.442 1.00 0.00 C ATOM 56 CG LYS A 4 -4.808 5.477 4.493 1.00 0.00 C ATOM 57 CD LYS A 4 -5.263 6.313 3.300 1.00 0.00 C ATOM 58 CE LYS A 4 -4.639 7.703 3.299 1.00 0.00 C ATOM 59 NZ LYS A 4 -5.027 8.499 4.487 1.00 0.00 N ATOM 0 H LYS A 4 -3.947 2.724 4.400 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.176 4.633 2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.046 4.672 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.754 6.041 4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.395 4.559 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.013 6.025 5.413 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.000 5.798 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.349 6.404 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.553 7.611 3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.941 8.233 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.766 9.495 4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.054 8.429 4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.533 8.133 5.326 1.00 0.00 H new ATOM 73 N TRP A 5 -0.651 4.859 3.101 1.00 0.00 N ATOM 74 CA TRP A 5 0.812 4.679 3.092 1.00 0.00 C ATOM 75 C TRP A 5 1.338 4.561 4.518 1.00 0.00 C ATOM 76 O TRP A 5 2.491 4.212 4.746 1.00 0.00 O ATOM 77 CB TRP A 5 1.533 5.839 2.364 1.00 0.00 C ATOM 78 CG TRP A 5 1.660 7.117 3.163 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.679 8.010 3.463 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.864 7.638 3.755 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.193 9.045 4.208 1.00 0.00 N ATOM 82 CE2 TRP A 5 2.530 8.839 4.395 1.00 0.00 C ATOM 83 CE3 TRP A 5 4.189 7.199 3.805 1.00 0.00 C ATOM 84 CZ2 TRP A 5 3.471 9.605 5.076 1.00 0.00 C ATOM 85 CZ3 TRP A 5 5.118 7.961 4.480 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.754 9.149 5.107 1.00 0.00 C ATOM 0 H TRP A 5 -0.961 5.801 2.863 1.00 0.00 H new ATOM 0 HA TRP A 5 1.022 3.759 2.546 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.531 5.505 2.081 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.996 6.058 1.441 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.354 7.919 3.160 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.661 9.839 4.564 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.481 6.278 3.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 3.194 10.528 5.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.145 7.631 4.523 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.506 9.722 5.630 1.00 0.00 H new ATOM 97 N MET A 6 0.487 4.874 5.464 1.00 0.00 N ATOM 98 CA MET A 6 0.839 4.790 6.861 1.00 0.00 C ATOM 99 C MET A 6 0.549 3.384 7.391 1.00 0.00 C ATOM 100 O MET A 6 0.868 3.059 8.529 1.00 0.00 O ATOM 101 CB MET A 6 0.068 5.835 7.682 1.00 0.00 C ATOM 102 CG MET A 6 -1.441 5.635 7.672 1.00 0.00 C ATOM 103 SD MET A 6 -2.348 6.880 8.608 1.00 0.00 S ATOM 104 CE MET A 6 -1.678 6.630 10.248 1.00 0.00 C ATOM 0 H MET A 6 -0.466 5.193 5.289 1.00 0.00 H new ATOM 0 HA MET A 6 1.905 4.996 6.961 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.422 5.806 8.713 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.296 6.828 7.294 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.792 5.643 6.640 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.670 4.650 8.079 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.342 7.081 10.985 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.589 5.562 10.446 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.694 7.095 10.314 1.00 0.00 H new ATOM 114 N TRP A 7 -0.063 2.554 6.561 1.00 0.00 N ATOM 115 CA TRP A 7 -0.416 1.203 6.955 1.00 0.00 C ATOM 116 C TRP A 7 0.330 0.203 6.096 1.00 0.00 C ATOM 117 O TRP A 7 1.192 0.570 5.282 1.00 0.00 O ATOM 118 CB TRP A 7 -1.930 0.942 6.826 1.00 0.00 C ATOM 119 CG TRP A 7 -2.813 1.859 7.616 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.512 2.517 8.766 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.166 2.176 7.320 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.587 3.267 9.169 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.617 3.067 8.301 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.030 1.800 6.310 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.903 3.589 8.291 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.305 2.310 6.296 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.732 3.198 7.279 1.00 0.00 C ATOM 0 H TRP A 7 -0.326 2.796 5.606 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.136 1.088 8.002 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.206 1.018 5.774 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.132 -0.084 7.135 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.567 2.458 9.285 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.611 3.876 9.987 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.707 1.114 5.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.235 4.278 9.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.986 2.018 5.511 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.739 3.586 7.241 1.00 0.00 H new ATOM 138 N THR A 8 0.010 -1.042 6.276 1.00 0.00 N ATOM 139 CA THR A 8 0.614 -2.123 5.555 1.00 0.00 C ATOM 140 C THR A 8 -0.506 -2.891 4.844 1.00 0.00 C ATOM 141 O THR A 8 -1.683 -2.731 5.226 1.00 0.00 O ATOM 142 CB THR A 8 1.327 -3.058 6.566 1.00 0.00 C ATOM 143 OG1 THR A 8 0.376 -3.531 7.539 1.00 0.00 O ATOM 144 CG2 THR A 8 2.447 -2.329 7.300 1.00 0.00 C ATOM 0 H THR A 8 -0.697 -1.343 6.946 1.00 0.00 H new ATOM 0 HA THR A 8 1.340 -1.756 4.830 1.00 0.00 H new ATOM 0 HB THR A 8 1.754 -3.891 6.007 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.827 -4.123 8.176 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.927 -3.012 8.001 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.183 -1.973 6.579 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.033 -1.481 7.845 1.00 0.00 H new ATOM 152 N CYS A 9 -0.220 -3.698 3.833 1.00 0.00 N ATOM 153 CA CYS A 9 -1.305 -4.455 3.264 1.00 0.00 C ATOM 154 C CYS A 9 -1.056 -5.932 3.328 1.00 0.00 C ATOM 155 O CYS A 9 0.073 -6.403 3.198 1.00 0.00 O ATOM 156 CB CYS A 9 -1.722 -3.980 1.852 1.00 0.00 C ATOM 157 SG CYS A 9 -0.379 -3.827 0.649 1.00 0.00 S ATOM 0 H CYS A 9 0.700 -3.837 3.415 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.170 -4.252 3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.461 -4.677 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.214 -3.012 1.945 1.00 0.00 H new ATOM 162 N ASP A 10 -2.096 -6.643 3.624 1.00 0.00 N ATOM 163 CA ASP A 10 -2.087 -8.079 3.660 1.00 0.00 C ATOM 164 C ASP A 10 -2.559 -8.563 2.305 1.00 0.00 C ATOM 165 O ASP A 10 -2.731 -7.741 1.392 1.00 0.00 O ATOM 166 CB ASP A 10 -3.015 -8.582 4.783 1.00 0.00 C ATOM 167 CG ASP A 10 -2.600 -8.085 6.163 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.003 -8.854 6.934 1.00 0.00 O ATOM 169 OD2 ASP A 10 -2.835 -6.899 6.491 1.00 0.00 O ATOM 0 H ASP A 10 -3.002 -6.235 3.854 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.088 -8.463 3.868 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.035 -8.257 4.577 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.021 -9.672 4.782 1.00 0.00 H new ATOM 174 N SER A 11 -2.810 -9.838 2.168 1.00 0.00 N ATOM 175 CA SER A 11 -3.182 -10.406 0.888 1.00 0.00 C ATOM 176 C SER A 11 -4.533 -9.853 0.403 1.00 0.00 C ATOM 177 O SER A 11 -4.670 -9.427 -0.755 1.00 0.00 O ATOM 178 CB SER A 11 -3.243 -11.915 1.017 1.00 0.00 C ATOM 179 OG SER A 11 -2.079 -12.414 1.675 1.00 0.00 O ATOM 0 H SER A 11 -2.764 -10.513 2.931 1.00 0.00 H new ATOM 0 HA SER A 11 -2.432 -10.129 0.147 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.134 -12.201 1.577 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.329 -12.366 0.028 1.00 0.00 H new ATOM 0 HG SER A 11 -2.138 -13.389 1.750 1.00 0.00 H new ATOM 185 N GLU A 12 -5.507 -9.798 1.295 1.00 0.00 N ATOM 186 CA GLU A 12 -6.827 -9.316 0.930 1.00 0.00 C ATOM 187 C GLU A 12 -6.977 -7.831 1.179 1.00 0.00 C ATOM 188 O GLU A 12 -8.030 -7.250 0.911 1.00 0.00 O ATOM 189 CB GLU A 12 -7.913 -10.094 1.652 1.00 0.00 C ATOM 190 CG GLU A 12 -7.984 -11.547 1.260 1.00 0.00 C ATOM 191 CD GLU A 12 -8.297 -11.718 -0.199 1.00 0.00 C ATOM 192 OE1 GLU A 12 -9.471 -11.517 -0.601 1.00 0.00 O ATOM 193 OE2 GLU A 12 -7.391 -12.060 -0.979 1.00 0.00 O ATOM 0 H GLU A 12 -5.410 -10.079 2.271 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.941 -9.481 -0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.743 -10.025 2.726 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.877 -9.626 1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.034 -12.031 1.487 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.747 -12.047 1.856 1.00 0.00 H new ATOM 200 N ARG A 13 -5.949 -7.209 1.697 1.00 0.00 N ATOM 201 CA ARG A 13 -6.009 -5.785 1.900 1.00 0.00 C ATOM 202 C ARG A 13 -5.609 -5.078 0.647 1.00 0.00 C ATOM 203 O ARG A 13 -4.484 -5.219 0.156 1.00 0.00 O ATOM 204 CB ARG A 13 -5.166 -5.284 3.062 1.00 0.00 C ATOM 205 CG ARG A 13 -5.618 -5.688 4.460 1.00 0.00 C ATOM 206 CD ARG A 13 -7.085 -5.362 4.719 1.00 0.00 C ATOM 207 NE ARG A 13 -7.957 -6.458 4.293 1.00 0.00 N ATOM 208 CZ ARG A 13 -9.276 -6.395 4.132 1.00 0.00 C ATOM 209 NH1 ARG A 13 -9.897 -5.226 4.179 1.00 0.00 N ATOM 210 NH2 ARG A 13 -9.973 -7.514 3.911 1.00 0.00 N ATOM 0 H ARG A 13 -5.077 -7.655 1.981 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.044 -5.562 2.159 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.145 -5.638 2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.135 -4.195 3.016 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.458 -6.758 4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.000 -5.178 5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.234 -5.167 5.781 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.357 -4.450 4.187 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.511 -7.355 4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.364 -4.371 4.339 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.908 -5.180 4.055 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.493 -8.413 3.866 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.984 -7.469 3.787 1.00 0.00 H new ATOM 224 N LYS A 14 -6.517 -4.346 0.128 1.00 0.00 N ATOM 225 CA LYS A 14 -6.305 -3.606 -1.072 1.00 0.00 C ATOM 226 C LYS A 14 -5.798 -2.229 -0.723 1.00 0.00 C ATOM 227 O LYS A 14 -6.510 -1.408 -0.122 1.00 0.00 O ATOM 228 CB LYS A 14 -7.590 -3.550 -1.899 1.00 0.00 C ATOM 229 CG LYS A 14 -8.103 -4.939 -2.291 1.00 0.00 C ATOM 230 CD LYS A 14 -9.429 -4.897 -3.042 1.00 0.00 C ATOM 231 CE LYS A 14 -9.311 -4.211 -4.394 1.00 0.00 C ATOM 232 NZ LYS A 14 -10.592 -4.250 -5.139 1.00 0.00 N ATOM 0 H LYS A 14 -7.450 -4.236 0.526 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.553 -4.102 -1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.361 -3.030 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.411 -2.965 -2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.356 -5.434 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.221 -5.543 -1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.794 -5.914 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.169 -4.374 -2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.004 -3.175 -4.251 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.532 -4.696 -4.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.475 -3.773 -6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.872 -5.239 -5.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.329 -3.765 -4.588 1.00 0.00 H new ATOM 246 N CYS A 15 -4.557 -2.008 -1.040 1.00 0.00 N ATOM 247 CA CYS A 15 -3.901 -0.757 -0.770 1.00 0.00 C ATOM 248 C CYS A 15 -4.316 0.240 -1.841 1.00 0.00 C ATOM 249 O CYS A 15 -4.673 -0.172 -2.962 1.00 0.00 O ATOM 250 CB CYS A 15 -2.381 -0.973 -0.731 1.00 0.00 C ATOM 251 SG CYS A 15 -1.423 0.415 -0.067 1.00 0.00 S ATOM 0 H CYS A 15 -3.962 -2.698 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.193 -0.359 0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.171 -1.859 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.034 -1.183 -1.743 1.00 0.00 H new ATOM 256 N CYS A 16 -4.309 1.510 -1.514 1.00 0.00 N ATOM 257 CA CYS A 16 -4.792 2.542 -2.420 1.00 0.00 C ATOM 258 C CYS A 16 -3.985 2.633 -3.719 1.00 0.00 C ATOM 259 O CYS A 16 -2.777 2.352 -3.753 1.00 0.00 O ATOM 260 CB CYS A 16 -4.912 3.882 -1.700 1.00 0.00 C ATOM 261 SG CYS A 16 -6.163 3.863 -0.349 1.00 0.00 S ATOM 0 H CYS A 16 -3.972 1.863 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.793 2.249 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.941 4.154 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.177 4.654 -2.422 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.646 3.321 0.714 1.00 0.00 H new ATOM 266 N LYS A 17 -4.671 2.985 -4.794 1.00 0.00 N ATOM 267 CA LYS A 17 -4.072 3.028 -6.105 1.00 0.00 C ATOM 268 C LYS A 17 -3.047 4.147 -6.195 1.00 0.00 C ATOM 269 O LYS A 17 -3.328 5.300 -5.863 1.00 0.00 O ATOM 270 CB LYS A 17 -5.149 3.150 -7.188 1.00 0.00 C ATOM 271 CG LYS A 17 -4.620 3.075 -8.612 1.00 0.00 C ATOM 272 CD LYS A 17 -5.754 3.051 -9.609 1.00 0.00 C ATOM 273 CE LYS A 17 -5.247 2.868 -11.026 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.355 2.648 -11.973 1.00 0.00 N ATOM 0 H LYS A 17 -5.657 3.247 -4.776 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.542 2.091 -6.276 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.883 2.357 -7.044 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.673 4.097 -7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.975 3.931 -8.810 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.008 2.181 -8.730 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.441 2.242 -9.360 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.319 3.981 -9.541 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.680 3.749 -11.327 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.563 2.020 -11.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.973 2.527 -12.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.881 1.794 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.994 3.468 -11.956 1.00 0.00 H new ATOM 288 N GLY A 18 -1.877 3.798 -6.646 1.00 0.00 N ATOM 289 CA GLY A 18 -0.776 4.730 -6.690 1.00 0.00 C ATOM 290 C GLY A 18 0.284 4.302 -5.711 1.00 0.00 C ATOM 291 O GLY A 18 1.446 4.714 -5.793 1.00 0.00 O ATOM 0 H GLY A 18 -1.655 2.865 -6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.361 4.771 -7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.125 5.734 -6.448 1.00 0.00 H new ATOM 295 N MET A 19 -0.112 3.435 -4.813 1.00 0.00 N ATOM 296 CA MET A 19 0.774 2.860 -3.837 1.00 0.00 C ATOM 297 C MET A 19 1.088 1.457 -4.270 1.00 0.00 C ATOM 298 O MET A 19 0.352 0.869 -5.078 1.00 0.00 O ATOM 299 CB MET A 19 0.104 2.820 -2.456 1.00 0.00 C ATOM 300 CG MET A 19 -0.198 4.179 -1.883 1.00 0.00 C ATOM 301 SD MET A 19 -1.166 4.116 -0.369 1.00 0.00 S ATOM 302 CE MET A 19 -1.469 5.858 -0.121 1.00 0.00 C ATOM 0 H MET A 19 -1.074 3.105 -4.740 1.00 0.00 H new ATOM 0 HA MET A 19 1.680 3.462 -3.764 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.824 2.254 -2.530 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.752 2.281 -1.765 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.740 4.698 -1.685 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.737 4.767 -2.626 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.837 6.023 0.892 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.542 6.413 -0.265 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.213 6.204 -0.838 1.00 0.00 H new ATOM 312 N VAL A 20 2.144 0.921 -3.777 1.00 0.00 N ATOM 313 CA VAL A 20 2.502 -0.427 -4.088 1.00 0.00 C ATOM 314 C VAL A 20 2.206 -1.270 -2.886 1.00 0.00 C ATOM 315 O VAL A 20 2.674 -0.975 -1.775 1.00 0.00 O ATOM 316 CB VAL A 20 3.997 -0.569 -4.501 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.370 -2.035 -4.715 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.262 0.211 -5.777 1.00 0.00 C ATOM 0 H VAL A 20 2.789 1.398 -3.146 1.00 0.00 H new ATOM 0 HA VAL A 20 1.919 -0.757 -4.948 1.00 0.00 H new ATOM 0 HB VAL A 20 4.609 -0.168 -3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.419 -2.105 -5.003 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.209 -2.590 -3.791 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.748 -2.457 -5.505 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.310 0.105 -6.057 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.632 -0.176 -6.578 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.035 1.264 -5.613 1.00 0.00 H new ATOM 328 N CYS A 21 1.378 -2.259 -3.090 1.00 0.00 N ATOM 329 CA CYS A 21 0.988 -3.138 -2.038 1.00 0.00 C ATOM 330 C CYS A 21 2.114 -4.112 -1.783 1.00 0.00 C ATOM 331 O CYS A 21 2.680 -4.695 -2.720 1.00 0.00 O ATOM 332 CB CYS A 21 -0.311 -3.878 -2.392 1.00 0.00 C ATOM 333 SG CYS A 21 -1.055 -4.806 -1.000 1.00 0.00 S ATOM 0 H CYS A 21 0.958 -2.472 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 21 0.792 -2.562 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.038 -3.155 -2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.109 -4.571 -3.209 1.00 0.00 H new ATOM 338 N ARG A 22 2.457 -4.254 -0.550 1.00 0.00 N ATOM 339 CA ARG A 22 3.520 -5.087 -0.129 1.00 0.00 C ATOM 340 C ARG A 22 3.243 -5.355 1.349 1.00 0.00 C ATOM 341 O ARG A 22 2.147 -4.969 1.861 1.00 0.00 O ATOM 342 CB ARG A 22 4.847 -4.299 -0.302 1.00 0.00 C ATOM 343 CG ARG A 22 6.137 -5.114 -0.427 1.00 0.00 C ATOM 344 CD ARG A 22 6.286 -5.768 -1.805 1.00 0.00 C ATOM 345 NE ARG A 22 5.305 -6.823 -2.075 1.00 0.00 N ATOM 346 CZ ARG A 22 5.245 -7.546 -3.190 1.00 0.00 C ATOM 347 NH1 ARG A 22 6.112 -7.331 -4.177 1.00 0.00 N ATOM 348 NH2 ARG A 22 4.319 -8.492 -3.311 1.00 0.00 N ATOM 0 H ARG A 22 1.986 -3.775 0.217 1.00 0.00 H new ATOM 0 HA ARG A 22 3.599 -6.016 -0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.755 -3.675 -1.191 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.954 -3.627 0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.993 -4.465 -0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.151 -5.887 0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.197 -4.999 -2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.288 -6.188 -1.890 1.00 0.00 H new ATOM 0 HE ARG A 22 4.614 -7.018 -1.351 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.826 -6.609 -4.080 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.062 -7.888 -5.030 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.659 -8.660 -2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.268 -9.050 -4.164 1.00 0.00 H new ATOM 362 N LEU A 23 4.201 -5.967 2.044 1.00 0.00 N ATOM 363 CA LEU A 23 4.129 -6.184 3.497 1.00 0.00 C ATOM 364 C LEU A 23 3.801 -4.872 4.219 1.00 0.00 C ATOM 365 O LEU A 23 3.265 -4.876 5.317 1.00 0.00 O ATOM 366 CB LEU A 23 5.452 -6.764 4.023 1.00 0.00 C ATOM 367 CG LEU A 23 5.880 -8.118 3.439 1.00 0.00 C ATOM 368 CD1 LEU A 23 7.225 -8.544 3.994 1.00 0.00 C ATOM 369 CD2 LEU A 23 4.832 -9.188 3.715 1.00 0.00 C ATOM 0 H LEU A 23 5.054 -6.329 1.618 1.00 0.00 H new ATOM 0 HA LEU A 23 3.333 -6.901 3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.244 -6.041 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.374 -6.867 5.105 1.00 0.00 H new ATOM 0 HG LEU A 23 5.973 -8.000 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.507 -9.506 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.977 -7.798 3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.159 -8.635 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.160 -10.137 3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.699 -9.298 4.791 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.885 -8.896 3.261 1.00 0.00 H new ATOM 381 N TRP A 24 4.125 -3.765 3.568 1.00 0.00 N ATOM 382 CA TRP A 24 3.776 -2.454 4.003 1.00 0.00 C ATOM 383 C TRP A 24 3.273 -1.699 2.758 1.00 0.00 C ATOM 384 O TRP A 24 3.559 -2.128 1.642 1.00 0.00 O ATOM 385 CB TRP A 24 4.996 -1.733 4.616 1.00 0.00 C ATOM 386 CG TRP A 24 6.014 -1.265 3.615 1.00 0.00 C ATOM 387 CD1 TRP A 24 6.122 -0.009 3.127 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.043 -2.035 2.970 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.152 0.070 2.228 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.733 -1.162 2.107 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.445 -3.369 3.038 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.800 -1.579 1.319 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.505 -3.785 2.257 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.171 -2.892 1.406 1.00 0.00 C ATOM 0 H TRP A 24 4.655 -3.773 2.697 1.00 0.00 H new ATOM 0 HA TRP A 24 3.010 -2.494 4.778 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.645 -0.873 5.186 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.483 -2.406 5.322 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.485 0.817 3.407 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.439 0.912 1.729 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.936 -4.064 3.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.316 -0.892 0.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.826 -4.815 2.302 1.00 0.00 H new ATOM 0 HH2 TRP A 24 9.995 -3.249 0.806 1.00 0.00 H new ATOM 405 N CYS A 25 2.516 -0.643 2.923 1.00 0.00 N ATOM 406 CA CYS A 25 2.123 0.156 1.773 1.00 0.00 C ATOM 407 C CYS A 25 3.177 1.182 1.464 1.00 0.00 C ATOM 408 O CYS A 25 3.633 1.917 2.357 1.00 0.00 O ATOM 409 CB CYS A 25 0.763 0.817 1.951 1.00 0.00 C ATOM 410 SG CYS A 25 -0.645 -0.292 1.681 1.00 0.00 S ATOM 0 H CYS A 25 2.162 -0.315 3.821 1.00 0.00 H new ATOM 0 HA CYS A 25 2.029 -0.527 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.700 1.227 2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.687 1.657 1.260 1.00 0.00 H new ATOM 415 N LYS A 26 3.571 1.234 0.228 1.00 0.00 N ATOM 416 CA LYS A 26 4.611 2.109 -0.215 1.00 0.00 C ATOM 417 C LYS A 26 4.002 3.128 -1.143 1.00 0.00 C ATOM 418 O LYS A 26 3.375 2.760 -2.130 1.00 0.00 O ATOM 419 CB LYS A 26 5.684 1.284 -0.941 1.00 0.00 C ATOM 420 CG LYS A 26 6.859 2.089 -1.462 1.00 0.00 C ATOM 421 CD LYS A 26 7.864 1.196 -2.163 1.00 0.00 C ATOM 422 CE LYS A 26 9.037 1.994 -2.711 1.00 0.00 C ATOM 423 NZ LYS A 26 9.798 2.681 -1.643 1.00 0.00 N ATOM 0 H LYS A 26 3.171 0.659 -0.513 1.00 0.00 H new ATOM 0 HA LYS A 26 5.079 2.620 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.058 0.520 -0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.218 0.764 -1.778 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.503 2.853 -2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.344 2.608 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.230 0.442 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.373 0.664 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.704 1.327 -3.257 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.670 2.732 -3.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.686 3.055 -2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.231 3.465 -1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.013 2.007 -0.881 1.00 0.00 H new ATOM 437 N LYS A 27 4.167 4.390 -0.831 1.00 0.00 N ATOM 438 CA LYS A 27 3.579 5.437 -1.635 1.00 0.00 C ATOM 439 C LYS A 27 4.488 5.719 -2.821 1.00 0.00 C ATOM 440 O LYS A 27 5.615 5.182 -2.892 1.00 0.00 O ATOM 441 CB LYS A 27 3.354 6.718 -0.806 1.00 0.00 C ATOM 442 CG LYS A 27 4.613 7.497 -0.468 1.00 0.00 C ATOM 443 CD LYS A 27 4.295 8.728 0.355 1.00 0.00 C ATOM 444 CE LYS A 27 5.489 9.661 0.438 1.00 0.00 C ATOM 445 NZ LYS A 27 6.700 8.993 0.950 1.00 0.00 N ATOM 0 H LYS A 27 4.703 4.718 -0.027 1.00 0.00 H new ATOM 0 HA LYS A 27 2.604 5.106 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.677 7.373 -1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.853 6.447 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.302 6.857 0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.118 7.792 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.449 9.255 -0.087 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.994 8.429 1.359 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.695 10.069 -0.551 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.243 10.503 1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.426 9.706 1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.467 8.468 1.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.062 8.333 0.232 1.00 0.00 H new