USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 219 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 10 CYS SG : rot -144:sc= -1.83! USER MOD Set 1.2: A 15 CYS SG : rot 130:sc= -5.79! USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.271 K(o=-9.1,f=-11) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.72! K(o=-9.1!,f=-11) USER MOD Set 2.1: A 6 LYS NZ :NH3+ 165:sc= 1.2 (180deg=0) USER MOD Set 2.2: A 20 SER OG : rot -170:sc= 1.08 USER MOD Single : A 9 GLN : amide:sc= 2.3 K(o=2.3,f=-0.31) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00284 USER MOD Single : A 18 SER OG : rot -8:sc= 1.02 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0975 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.65 F(o=-1.7,f=-0.65) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= -0.194 (180deg=-0.944) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.122 -3.841 -0.357 1.00 0.00 N ATOM 62 CA LYS A 6 4.877 -4.563 -0.556 1.00 0.00 C ATOM 63 C LYS A 6 4.342 -4.312 -1.962 1.00 0.00 C ATOM 64 O LYS A 6 4.617 -3.270 -2.562 1.00 0.00 O ATOM 65 CB LYS A 6 3.845 -4.127 0.488 1.00 0.00 C ATOM 66 CG LYS A 6 4.369 -4.151 1.918 1.00 0.00 C ATOM 67 CD LYS A 6 3.837 -5.345 2.686 1.00 0.00 C ATOM 68 CE LYS A 6 3.402 -4.953 4.089 1.00 0.00 C ATOM 69 NZ LYS A 6 2.846 -6.105 4.844 1.00 0.00 N ATOM 0 HA LYS A 6 5.066 -5.630 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.507 -3.118 0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.974 -4.779 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.459 -4.181 1.907 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.081 -3.232 2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.993 -5.778 2.149 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.607 -6.115 2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.254 -4.542 4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.652 -4.164 4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.799 -5.867 5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.890 -6.320 4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.458 -6.935 4.711 1.00 0.00 H new ATOM 83 N PRO A 7 3.565 -5.259 -2.507 1.00 0.00 N ATOM 84 CA PRO A 7 2.980 -5.117 -3.837 1.00 0.00 C ATOM 85 C PRO A 7 1.784 -4.174 -3.819 1.00 0.00 C ATOM 86 O PRO A 7 1.515 -3.461 -4.784 1.00 0.00 O ATOM 87 CB PRO A 7 2.550 -6.540 -4.189 1.00 0.00 C ATOM 88 CG PRO A 7 2.292 -7.206 -2.877 1.00 0.00 C ATOM 89 CD PRO A 7 3.170 -6.526 -1.858 1.00 0.00 C ATOM 0 HA PRO A 7 3.675 -4.689 -4.560 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.656 -6.539 -4.813 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.328 -7.060 -4.748 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.241 -7.119 -2.600 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.520 -8.270 -2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.633 -6.346 -0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.040 -7.135 -1.612 1.00 0.00 H new ATOM 97 N PHE A 8 1.128 -4.110 -2.673 1.00 0.00 N ATOM 98 CA PHE A 8 0.012 -3.204 -2.479 1.00 0.00 C ATOM 99 C PHE A 8 0.525 -1.901 -1.886 1.00 0.00 C ATOM 100 O PHE A 8 0.142 -1.507 -0.786 1.00 0.00 O ATOM 101 CB PHE A 8 -1.040 -3.820 -1.548 1.00 0.00 C ATOM 102 CG PHE A 8 -1.645 -5.121 -2.013 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.133 -5.819 -3.098 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.729 -5.653 -1.342 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.692 -7.017 -3.497 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.292 -6.850 -1.736 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.772 -7.534 -2.813 1.00 0.00 C ATOM 0 H PHE A 8 1.352 -4.680 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.458 -3.015 -3.444 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.584 -3.982 -0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.843 -3.096 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.287 -5.420 -3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.142 -5.124 -0.496 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.284 -7.549 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.140 -7.250 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.209 -8.472 -3.121 1.00 0.00 H new ATOM 117 N GLN A 9 1.488 -1.305 -2.568 1.00 0.00 N ATOM 118 CA GLN A 9 2.130 -0.094 -2.090 1.00 0.00 C ATOM 119 C GLN A 9 1.194 1.100 -2.245 1.00 0.00 C ATOM 120 O GLN A 9 0.560 1.272 -3.291 1.00 0.00 O ATOM 121 CB GLN A 9 3.443 0.131 -2.856 1.00 0.00 C ATOM 122 CG GLN A 9 3.714 1.578 -3.252 1.00 0.00 C ATOM 123 CD GLN A 9 4.895 2.179 -2.517 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.029 1.717 -2.649 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.638 3.216 -1.742 1.00 0.00 N ATOM 0 H GLN A 9 1.844 -1.644 -3.462 1.00 0.00 H new ATOM 0 HA GLN A 9 2.360 -0.202 -1.030 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.271 -0.224 -2.242 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.430 -0.481 -3.758 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.897 1.627 -4.325 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.825 2.177 -3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.684 3.568 -1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.393 3.666 -1.225 1.00 0.00 H new ATOM 134 N CYS A 10 1.172 1.956 -1.238 1.00 0.00 N ATOM 135 CA CYS A 10 0.417 3.192 -1.310 1.00 0.00 C ATOM 136 C CYS A 10 1.224 4.220 -2.087 1.00 0.00 C ATOM 137 O CYS A 10 2.331 4.579 -1.690 1.00 0.00 O ATOM 138 CB CYS A 10 0.098 3.728 0.087 1.00 0.00 C ATOM 139 SG CYS A 10 -0.521 5.439 0.068 1.00 0.00 S ATOM 0 H CYS A 10 1.670 1.816 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.528 2.997 -1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.646 3.084 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.996 3.679 0.703 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.070 6.075 1.108 1.00 0.00 H new ATOM 144 N THR A 11 0.704 4.634 -3.226 1.00 0.00 N ATOM 145 CA THR A 11 1.425 5.542 -4.099 1.00 0.00 C ATOM 146 C THR A 11 1.260 7.001 -3.663 1.00 0.00 C ATOM 147 O THR A 11 1.407 7.919 -4.472 1.00 0.00 O ATOM 148 CB THR A 11 0.979 5.381 -5.567 1.00 0.00 C ATOM 149 OG1 THR A 11 0.425 4.070 -5.775 1.00 0.00 O ATOM 150 CG2 THR A 11 2.154 5.592 -6.515 1.00 0.00 C ATOM 0 H THR A 11 -0.215 4.356 -3.569 1.00 0.00 H new ATOM 0 HA THR A 11 2.480 5.279 -4.022 1.00 0.00 H new ATOM 0 HB THR A 11 0.219 6.134 -5.775 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.143 3.978 -6.709 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.817 5.474 -7.545 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.556 6.596 -6.378 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.931 4.858 -6.301 1.00 0.00 H new ATOM 158 N TRP A 12 1.066 7.225 -2.370 1.00 0.00 N ATOM 159 CA TRP A 12 1.037 8.582 -1.851 1.00 0.00 C ATOM 160 C TRP A 12 2.456 9.026 -1.505 1.00 0.00 C ATOM 161 O TRP A 12 3.195 8.289 -0.863 1.00 0.00 O ATOM 162 CB TRP A 12 0.127 8.687 -0.624 1.00 0.00 C ATOM 163 CG TRP A 12 -0.736 9.907 -0.645 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.537 11.069 0.041 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.937 10.086 -1.400 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.537 11.964 -0.254 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.410 11.383 -1.133 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.656 9.275 -2.279 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.570 11.887 -1.713 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.809 9.772 -2.852 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.257 11.071 -2.570 1.00 0.00 C ATOM 0 H TRP A 12 0.928 6.495 -1.671 1.00 0.00 H new ATOM 0 HA TRP A 12 0.630 9.240 -2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.506 7.801 -0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.740 8.697 0.277 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.285 11.258 0.716 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.616 12.909 0.122 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.316 8.276 -2.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.916 12.887 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.376 9.150 -3.529 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.160 11.434 -3.038 1.00 0.00 H new ATOM 182 N PRO A 13 2.903 10.158 -2.063 1.00 0.00 N ATOM 183 CA PRO A 13 4.291 10.628 -1.917 1.00 0.00 C ATOM 184 C PRO A 13 4.630 11.029 -0.483 1.00 0.00 C ATOM 185 O PRO A 13 5.686 10.677 0.041 1.00 0.00 O ATOM 186 CB PRO A 13 4.358 11.849 -2.840 1.00 0.00 C ATOM 187 CG PRO A 13 3.212 11.691 -3.780 1.00 0.00 C ATOM 188 CD PRO A 13 2.140 10.992 -3.002 1.00 0.00 C ATOM 0 HA PRO A 13 5.007 9.845 -2.168 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.277 12.776 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.306 11.885 -3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.865 12.660 -4.140 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.502 11.110 -4.656 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.494 11.698 -2.481 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.500 10.391 -3.648 1.00 0.00 H new ATOM 196 N ASP A 14 3.732 11.778 0.138 1.00 0.00 N ATOM 197 CA ASP A 14 3.933 12.256 1.505 1.00 0.00 C ATOM 198 C ASP A 14 3.822 11.106 2.506 1.00 0.00 C ATOM 199 O ASP A 14 4.332 11.173 3.632 1.00 0.00 O ATOM 200 CB ASP A 14 2.896 13.346 1.815 1.00 0.00 C ATOM 201 CG ASP A 14 2.536 13.456 3.284 1.00 0.00 C ATOM 202 OD1 ASP A 14 3.310 14.075 4.045 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.457 12.962 3.676 1.00 0.00 O ATOM 0 H ASP A 14 2.850 12.072 -0.283 1.00 0.00 H new ATOM 0 HA ASP A 14 4.935 12.675 1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.281 14.307 1.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.990 13.144 1.244 1.00 0.00 H new ATOM 208 N CYS A 15 3.147 10.057 2.080 1.00 0.00 N ATOM 209 CA CYS A 15 2.886 8.908 2.918 1.00 0.00 C ATOM 210 C CYS A 15 3.900 7.786 2.661 1.00 0.00 C ATOM 211 O CYS A 15 4.717 7.470 3.530 1.00 0.00 O ATOM 212 CB CYS A 15 1.458 8.444 2.646 1.00 0.00 C ATOM 213 SG CYS A 15 1.066 6.776 3.228 1.00 0.00 S ATOM 0 H CYS A 15 2.763 9.979 1.138 1.00 0.00 H new ATOM 0 HA CYS A 15 2.993 9.181 3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.769 9.146 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.277 8.489 1.572 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.033 6.806 3.921 1.00 0.00 H new ATOM 218 N ASP A 16 3.814 7.182 1.477 1.00 0.00 N ATOM 219 CA ASP A 16 4.701 6.089 1.065 1.00 0.00 C ATOM 220 C ASP A 16 4.529 4.873 1.963 1.00 0.00 C ATOM 221 O ASP A 16 5.489 4.339 2.527 1.00 0.00 O ATOM 222 CB ASP A 16 6.159 6.530 1.036 1.00 0.00 C ATOM 223 CG ASP A 16 7.001 5.706 0.078 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.462 4.788 -0.577 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.218 5.970 -0.023 1.00 0.00 O ATOM 0 H ASP A 16 3.124 7.437 0.771 1.00 0.00 H new ATOM 0 HA ASP A 16 4.416 5.809 0.051 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.211 7.580 0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.578 6.453 2.039 1.00 0.00 H new ATOM 230 N ARG A 17 3.298 4.406 2.046 1.00 0.00 N ATOM 231 CA ARG A 17 2.981 3.211 2.807 1.00 0.00 C ATOM 232 C ARG A 17 2.911 2.021 1.867 1.00 0.00 C ATOM 233 O ARG A 17 3.028 2.188 0.655 1.00 0.00 O ATOM 234 CB ARG A 17 1.655 3.401 3.539 1.00 0.00 C ATOM 235 CG ARG A 17 1.823 3.726 5.007 1.00 0.00 C ATOM 236 CD ARG A 17 2.767 4.896 5.209 1.00 0.00 C ATOM 237 NE ARG A 17 3.009 5.146 6.621 1.00 0.00 N ATOM 238 CZ ARG A 17 3.861 6.058 7.090 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.534 6.843 6.256 1.00 0.00 N ATOM 240 NH2 ARG A 17 4.028 6.193 8.399 1.00 0.00 N ATOM 0 H ARG A 17 2.494 4.840 1.592 1.00 0.00 H new ATOM 0 HA ARG A 17 3.759 3.028 3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.094 4.203 3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.060 2.493 3.441 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.852 3.960 5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.206 2.852 5.533 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.713 4.693 4.707 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.346 5.789 4.747 1.00 0.00 H new ATOM 0 HE ARG A 17 2.492 4.586 7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.401 6.750 5.249 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.184 7.538 6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.505 5.600 9.044 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.679 6.890 8.761 1.00 0.00 H new ATOM 254 N SER A 18 2.761 0.827 2.404 1.00 0.00 N ATOM 255 CA SER A 18 2.694 -0.371 1.578 1.00 0.00 C ATOM 256 C SER A 18 2.021 -1.497 2.346 1.00 0.00 C ATOM 257 O SER A 18 2.279 -1.683 3.535 1.00 0.00 O ATOM 258 CB SER A 18 4.095 -0.792 1.136 1.00 0.00 C ATOM 259 OG SER A 18 4.651 0.139 0.223 1.00 0.00 O ATOM 0 H SER A 18 2.683 0.656 3.407 1.00 0.00 H new ATOM 0 HA SER A 18 2.103 -0.151 0.689 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.743 -0.879 2.008 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.051 -1.777 0.672 1.00 0.00 H new ATOM 0 HG SER A 18 3.970 0.797 -0.029 1.00 0.00 H new ATOM 265 N PHE A 19 1.068 -2.159 1.708 1.00 0.00 N ATOM 266 CA PHE A 19 0.254 -3.146 2.392 1.00 0.00 C ATOM 267 C PHE A 19 0.310 -4.503 1.715 1.00 0.00 C ATOM 268 O PHE A 19 0.789 -4.639 0.589 1.00 0.00 O ATOM 269 CB PHE A 19 -1.205 -2.684 2.431 1.00 0.00 C ATOM 270 CG PHE A 19 -1.444 -1.477 3.287 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.133 -0.209 2.823 1.00 0.00 C ATOM 272 CD2 PHE A 19 -1.972 -1.615 4.556 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.348 0.901 3.609 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.186 -0.511 5.352 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.874 0.753 4.877 1.00 0.00 C ATOM 0 H PHE A 19 0.842 -2.030 0.722 1.00 0.00 H new ATOM 0 HA PHE A 19 0.655 -3.245 3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.533 -2.466 1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.824 -3.503 2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.717 -0.090 1.833 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.220 -2.598 4.928 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.106 1.885 3.235 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.596 -0.630 6.344 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.042 1.621 5.498 1.00 0.00 H new ATOM 285 N SER A 20 -0.313 -5.467 2.362 1.00 0.00 N ATOM 286 CA SER A 20 -0.548 -6.773 1.777 1.00 0.00 C ATOM 287 C SER A 20 -2.054 -7.017 1.748 1.00 0.00 C ATOM 288 O SER A 20 -2.537 -8.006 1.204 1.00 0.00 O ATOM 289 CB SER A 20 0.158 -7.858 2.590 1.00 0.00 C ATOM 290 OG SER A 20 0.608 -7.349 3.836 1.00 0.00 O ATOM 0 H SER A 20 -0.672 -5.367 3.311 1.00 0.00 H new ATOM 0 HA SER A 20 -0.147 -6.807 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.523 -8.692 2.759 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.005 -8.247 2.025 1.00 0.00 H new ATOM 0 HG SER A 20 1.189 -8.009 4.268 1.00 0.00 H new ATOM 296 N ARG A 21 -2.782 -6.071 2.338 1.00 0.00 N ATOM 297 CA ARG A 21 -4.237 -6.121 2.404 1.00 0.00 C ATOM 298 C ARG A 21 -4.850 -5.174 1.372 1.00 0.00 C ATOM 299 O ARG A 21 -4.555 -3.976 1.367 1.00 0.00 O ATOM 300 CB ARG A 21 -4.707 -5.739 3.813 1.00 0.00 C ATOM 301 CG ARG A 21 -4.210 -6.663 4.916 1.00 0.00 C ATOM 302 CD ARG A 21 -2.828 -6.262 5.415 1.00 0.00 C ATOM 303 NE ARG A 21 -2.871 -5.527 6.683 1.00 0.00 N ATOM 304 CZ ARG A 21 -3.054 -6.102 7.876 1.00 0.00 C ATOM 305 NH1 ARG A 21 -3.272 -7.408 7.973 1.00 0.00 N ATOM 306 NH2 ARG A 21 -3.009 -5.370 8.979 1.00 0.00 N ATOM 0 H ARG A 21 -2.377 -5.248 2.784 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.564 -7.136 2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.375 -4.724 4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.797 -5.729 3.829 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.915 -6.647 5.747 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.178 -7.687 4.544 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.218 -7.157 5.540 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.339 -5.646 4.660 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.754 -4.514 6.653 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.301 -7.984 7.132 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.410 -7.835 8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.835 -4.367 8.919 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.149 -5.809 9.889 1.00 0.00 H new ATOM 320 N SER A 22 -5.669 -5.721 0.483 1.00 0.00 N ATOM 321 CA SER A 22 -6.252 -4.951 -0.611 1.00 0.00 C ATOM 322 C SER A 22 -7.397 -4.047 -0.147 1.00 0.00 C ATOM 323 O SER A 22 -7.751 -3.088 -0.828 1.00 0.00 O ATOM 324 CB SER A 22 -6.748 -5.908 -1.695 1.00 0.00 C ATOM 325 OG SER A 22 -6.479 -7.257 -1.341 1.00 0.00 O ATOM 0 H SER A 22 -5.947 -6.702 0.498 1.00 0.00 H new ATOM 0 HA SER A 22 -5.474 -4.300 -1.009 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.820 -5.773 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.264 -5.673 -2.643 1.00 0.00 H new ATOM 0 HG SER A 22 -6.806 -7.852 -2.048 1.00 0.00 H new ATOM 331 N ASP A 23 -7.962 -4.341 1.012 1.00 0.00 N ATOM 332 CA ASP A 23 -9.068 -3.549 1.548 1.00 0.00 C ATOM 333 C ASP A 23 -8.544 -2.593 2.608 1.00 0.00 C ATOM 334 O ASP A 23 -9.120 -1.535 2.872 1.00 0.00 O ATOM 335 CB ASP A 23 -10.139 -4.476 2.138 1.00 0.00 C ATOM 336 CG ASP A 23 -11.124 -3.755 3.036 1.00 0.00 C ATOM 337 OD1 ASP A 23 -10.853 -3.633 4.246 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.179 -3.307 2.533 1.00 0.00 O ATOM 0 H ASP A 23 -7.677 -5.121 1.603 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.521 -2.968 0.745 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.683 -4.956 1.324 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.652 -5.268 2.706 1.00 0.00 H new ATOM 343 N HIS A 24 -7.370 -2.920 3.110 1.00 0.00 N ATOM 344 CA HIS A 24 -6.769 -2.061 4.120 1.00 0.00 C ATOM 345 C HIS A 24 -6.098 -0.869 3.471 1.00 0.00 C ATOM 346 O HIS A 24 -6.277 0.265 3.905 1.00 0.00 O ATOM 347 CB HIS A 24 -5.791 -2.822 5.013 1.00 0.00 C ATOM 348 CG HIS A 24 -6.252 -2.875 6.435 1.00 0.00 C ATOM 349 ND1 HIS A 24 -7.493 -2.754 6.957 1.00 0.00 N flip ATOM 350 CD2 HIS A 24 -5.406 -3.056 7.507 1.00 0.00 C flip ATOM 351 CE1 HIS A 24 -7.378 -2.869 8.317 1.00 0.00 C flip ATOM 352 NE2 HIS A 24 -6.110 -3.052 8.624 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.826 -3.743 2.850 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.572 -1.701 4.764 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.669 -3.837 4.634 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.812 -2.345 4.967 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.335 -3.181 7.444 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.194 -2.818 9.023 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.735 -3.171 9.565 1.00 0.00 H new ATOM 361 N LEU A 25 -5.444 -1.119 2.356 1.00 0.00 N ATOM 362 CA LEU A 25 -4.825 -0.068 1.573 1.00 0.00 C ATOM 363 C LEU A 25 -5.846 0.605 0.657 1.00 0.00 C ATOM 364 O LEU A 25 -5.621 1.715 0.189 1.00 0.00 O ATOM 365 CB LEU A 25 -3.706 -0.681 0.729 1.00 0.00 C ATOM 366 CG LEU A 25 -3.437 0.003 -0.609 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.277 0.965 -0.472 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.165 -1.026 -1.692 1.00 0.00 C ATOM 0 H LEU A 25 -5.326 -2.054 1.967 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.423 0.688 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.786 -0.669 1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.950 -1.726 0.540 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.323 0.567 -0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.091 1.449 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.517 1.721 0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.386 0.419 -0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.976 -0.518 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.293 -1.620 -1.419 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.031 -1.680 -1.798 1.00 0.00 H new ATOM 380 N ALA A 26 -7.049 0.057 0.606 1.00 0.00 N ATOM 381 CA ALA A 26 -8.140 0.730 -0.080 1.00 0.00 C ATOM 382 C ALA A 26 -8.773 1.779 0.827 1.00 0.00 C ATOM 383 O ALA A 26 -8.987 2.917 0.412 1.00 0.00 O ATOM 384 CB ALA A 26 -9.183 -0.268 -0.554 1.00 0.00 C ATOM 0 H ALA A 26 -7.293 -0.840 1.025 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.732 1.232 -0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.988 0.261 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.722 -0.977 -1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.588 -0.806 0.303 1.00 0.00 H new ATOM 390 N LEU A 27 -9.004 1.419 2.089 1.00 0.00 N ATOM 391 CA LEU A 27 -9.565 2.365 3.051 1.00 0.00 C ATOM 392 C LEU A 27 -8.506 3.375 3.466 1.00 0.00 C ATOM 393 O LEU A 27 -8.776 4.571 3.564 1.00 0.00 O ATOM 394 CB LEU A 27 -10.150 1.641 4.277 1.00 0.00 C ATOM 395 CG LEU A 27 -9.144 1.049 5.275 1.00 0.00 C ATOM 396 CD1 LEU A 27 -8.911 1.995 6.443 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.640 -0.291 5.788 1.00 0.00 C ATOM 0 H LEU A 27 -8.814 0.490 2.465 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.386 2.897 2.569 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.788 2.343 4.814 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.791 0.834 3.922 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.197 0.906 4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.195 1.551 7.134 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.518 2.941 6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.853 2.172 6.962 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.918 -0.700 6.495 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.600 -0.157 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.759 -0.979 4.951 1.00 0.00 H new ATOM 409 N HIS A 28 -7.281 2.895 3.604 1.00 0.00 N ATOM 410 CA HIS A 28 -6.148 3.751 3.919 1.00 0.00 C ATOM 411 C HIS A 28 -5.993 4.833 2.853 1.00 0.00 C ATOM 412 O HIS A 28 -5.590 5.958 3.138 1.00 0.00 O ATOM 413 CB HIS A 28 -4.874 2.896 4.007 1.00 0.00 C ATOM 414 CG HIS A 28 -3.605 3.669 3.947 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.969 4.190 5.038 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.878 4.028 2.877 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.895 4.851 4.597 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.794 4.791 3.281 1.00 0.00 N ATOM 0 H HIS A 28 -7.044 1.908 3.502 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.318 4.239 4.879 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.896 2.330 4.938 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.882 2.171 3.193 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.261 4.092 6.011 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.104 3.762 1.855 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.196 5.370 5.237 1.00 0.00 H new ATOM 426 N ARG A 29 -6.259 4.459 1.613 1.00 0.00 N ATOM 427 CA ARG A 29 -6.075 5.361 0.493 1.00 0.00 C ATOM 428 C ARG A 29 -7.269 6.292 0.312 1.00 0.00 C ATOM 429 O ARG A 29 -7.145 7.361 -0.285 1.00 0.00 O ATOM 430 CB ARG A 29 -5.831 4.557 -0.779 1.00 0.00 C ATOM 431 CG ARG A 29 -4.359 4.261 -1.020 1.00 0.00 C ATOM 432 CD ARG A 29 -4.019 4.300 -2.499 1.00 0.00 C ATOM 433 NE ARG A 29 -3.182 5.454 -2.841 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.936 5.852 -4.092 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.482 5.209 -5.115 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.136 6.888 -4.313 1.00 0.00 N ATOM 0 H ARG A 29 -6.604 3.534 1.358 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.206 5.985 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.380 3.617 -0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.230 5.106 -1.632 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.748 4.989 -0.486 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.113 3.280 -0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.501 3.382 -2.776 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.940 4.335 -3.082 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.762 5.985 -2.078 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.091 4.408 -4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.293 5.515 -6.069 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.709 7.380 -3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.948 7.192 -5.268 1.00 0.00 H new ATOM 450 N LYS A 30 -8.416 5.909 0.859 1.00 0.00 N ATOM 451 CA LYS A 30 -9.613 6.729 0.744 1.00 0.00 C ATOM 452 C LYS A 30 -9.512 7.952 1.655 1.00 0.00 C ATOM 453 O LYS A 30 -9.893 9.057 1.267 1.00 0.00 O ATOM 454 CB LYS A 30 -10.867 5.892 1.050 1.00 0.00 C ATOM 455 CG LYS A 30 -11.743 6.431 2.170 1.00 0.00 C ATOM 456 CD LYS A 30 -11.642 5.564 3.413 1.00 0.00 C ATOM 457 CE LYS A 30 -13.007 5.092 3.888 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.769 4.422 2.804 1.00 0.00 N ATOM 0 H LYS A 30 -8.542 5.043 1.382 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.699 7.089 -0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.467 5.819 0.143 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.556 4.880 1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.444 7.451 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.780 6.473 1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.012 4.700 3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.155 6.127 4.209 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.882 4.403 4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.577 5.944 4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.424 3.728 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.309 5.132 2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.108 3.936 2.164 1.00 0.00 H new ATOM 472 N ARG A 31 -8.896 7.770 2.821 1.00 0.00 N ATOM 473 CA ARG A 31 -8.685 8.873 3.756 1.00 0.00 C ATOM 474 C ARG A 31 -7.726 9.906 3.169 1.00 0.00 C ATOM 475 O ARG A 31 -7.714 11.062 3.590 1.00 0.00 O ATOM 476 CB ARG A 31 -8.147 8.349 5.097 1.00 0.00 C ATOM 477 CG ARG A 31 -6.632 8.182 5.140 1.00 0.00 C ATOM 478 CD ARG A 31 -6.036 8.722 6.434 1.00 0.00 C ATOM 479 NE ARG A 31 -6.746 9.901 6.926 1.00 0.00 N ATOM 480 CZ ARG A 31 -6.334 11.156 6.742 1.00 0.00 C ATOM 481 NH1 ARG A 31 -5.202 11.406 6.093 1.00 0.00 N ATOM 482 NH2 ARG A 31 -7.052 12.162 7.228 1.00 0.00 N ATOM 0 H ARG A 31 -8.535 6.871 3.141 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.646 9.356 3.931 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.448 9.034 5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.614 7.388 5.312 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.380 7.126 5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.186 8.700 4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.061 7.942 7.195 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.988 8.974 6.271 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.613 9.754 7.444 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.641 10.635 5.731 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.894 12.369 5.957 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.914 11.973 7.739 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.741 13.124 7.090 1.00 0.00 H new ATOM 496 N HIS A 32 -6.936 9.477 2.190 1.00 0.00 N ATOM 497 CA HIS A 32 -5.967 10.339 1.541 1.00 0.00 C ATOM 498 C HIS A 32 -6.658 11.359 0.649 1.00 0.00 C ATOM 499 O HIS A 32 -6.228 12.508 0.549 1.00 0.00 O ATOM 500 CB HIS A 32 -5.026 9.495 0.688 1.00 0.00 C ATOM 501 CG HIS A 32 -3.844 8.934 1.414 1.00 0.00 C ATOM 502 ND1 HIS A 32 -2.991 9.668 2.208 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.360 7.673 1.414 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.032 8.835 2.654 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.219 7.609 2.199 1.00 0.00 N ATOM 0 H HIS A 32 -6.953 8.523 1.828 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.408 10.867 2.314 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.593 8.670 0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.668 10.104 -0.142 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.796 6.840 0.883 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.217 9.130 3.299 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.644 6.787 2.386 1.00 0.00 H new