USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 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 10:sc= -1.91! USER MOD Set 1.2: A 15 CYS SG : rot -128:sc= -6.99! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.0755 K(o=-11,f=-13) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2! K(o=-11!,f=-12) USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.0589 (180deg=-0.497) USER MOD Single : A 9 GLN : amide:sc= 2.25 K(o=2.2,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0336 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0908 USER MOD Single : A 22 SER OG : rot 180:sc= 0.145 USER MOD Single : A 24 HIS : no HD1:sc= -0.534 X(o=-0.53,f=-0.94) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.182 -3.988 -0.526 1.00 0.00 N ATOM 62 CA LYS A 6 4.875 -4.582 -0.762 1.00 0.00 C ATOM 63 C LYS A 6 4.332 -4.183 -2.123 1.00 0.00 C ATOM 64 O LYS A 6 4.473 -3.037 -2.550 1.00 0.00 O ATOM 65 CB LYS A 6 3.872 -4.175 0.320 1.00 0.00 C ATOM 66 CG LYS A 6 4.425 -4.233 1.731 1.00 0.00 C ATOM 67 CD LYS A 6 4.342 -5.635 2.299 1.00 0.00 C ATOM 68 CE LYS A 6 5.688 -6.096 2.826 1.00 0.00 C ATOM 69 NZ LYS A 6 6.258 -5.138 3.810 1.00 0.00 N ATOM 0 HA LYS A 6 5.007 -5.663 -0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.527 -3.161 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.000 -4.826 0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.463 -3.900 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.870 -3.546 2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.606 -5.661 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.996 -6.323 1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.578 -7.074 3.294 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.381 -6.217 1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.861 -5.651 4.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.826 -4.424 3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.486 -4.668 4.324 1.00 0.00 H new ATOM 83 N PRO A 7 3.634 -5.113 -2.783 1.00 0.00 N ATOM 84 CA PRO A 7 2.970 -4.856 -4.058 1.00 0.00 C ATOM 85 C PRO A 7 1.735 -3.986 -3.868 1.00 0.00 C ATOM 86 O PRO A 7 1.359 -3.209 -4.747 1.00 0.00 O ATOM 87 CB PRO A 7 2.564 -6.248 -4.558 1.00 0.00 C ATOM 88 CG PRO A 7 3.122 -7.226 -3.573 1.00 0.00 C ATOM 89 CD PRO A 7 3.375 -6.468 -2.304 1.00 0.00 C ATOM 0 HA PRO A 7 3.616 -4.324 -4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.480 -6.337 -4.623 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.959 -6.433 -5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.422 -8.044 -3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.044 -7.669 -3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.516 -6.503 -1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.225 -6.872 -1.754 1.00 0.00 H new ATOM 97 N PHE A 8 1.180 -4.036 -2.663 1.00 0.00 N ATOM 98 CA PHE A 8 0.047 -3.200 -2.304 1.00 0.00 C ATOM 99 C PHE A 8 0.563 -1.918 -1.677 1.00 0.00 C ATOM 100 O PHE A 8 0.153 -1.531 -0.585 1.00 0.00 O ATOM 101 CB PHE A 8 -0.889 -3.915 -1.319 1.00 0.00 C ATOM 102 CG PHE A 8 -1.549 -5.169 -1.834 1.00 0.00 C ATOM 103 CD1 PHE A 8 -0.956 -5.962 -2.805 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.766 -5.568 -1.314 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.568 -7.117 -3.251 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.382 -6.724 -1.751 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.780 -7.501 -2.719 1.00 0.00 C ATOM 0 H PHE A 8 1.501 -4.652 -1.916 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.523 -2.981 -3.207 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.320 -4.168 -0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.668 -3.216 -1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.001 -5.672 -3.219 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.242 -4.966 -0.554 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.098 -7.718 -4.015 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.334 -7.020 -1.335 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.257 -8.408 -3.059 1.00 0.00 H new ATOM 117 N GLN A 9 1.544 -1.323 -2.329 1.00 0.00 N ATOM 118 CA GLN A 9 2.169 -0.118 -1.827 1.00 0.00 C ATOM 119 C GLN A 9 1.264 1.079 -2.054 1.00 0.00 C ATOM 120 O GLN A 9 0.649 1.212 -3.115 1.00 0.00 O ATOM 121 CB GLN A 9 3.514 0.111 -2.515 1.00 0.00 C ATOM 122 CG GLN A 9 4.674 0.253 -1.546 1.00 0.00 C ATOM 123 CD GLN A 9 5.461 1.532 -1.757 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.433 1.557 -2.508 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.051 2.600 -1.093 1.00 0.00 N ATOM 0 H GLN A 9 1.926 -1.659 -3.213 1.00 0.00 H new ATOM 0 HA GLN A 9 2.336 -0.238 -0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.714 -0.721 -3.190 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.451 1.010 -3.128 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.294 0.230 -0.525 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.341 -0.602 -1.657 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.239 2.538 -0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.547 3.485 -1.195 1.00 0.00 H new ATOM 134 N CYS A 10 1.243 1.979 -1.092 1.00 0.00 N ATOM 135 CA CYS A 10 0.501 3.213 -1.232 1.00 0.00 C ATOM 136 C CYS A 10 1.311 4.199 -2.058 1.00 0.00 C ATOM 137 O CYS A 10 2.471 4.483 -1.747 1.00 0.00 O ATOM 138 CB CYS A 10 0.169 3.812 0.134 1.00 0.00 C ATOM 139 SG CYS A 10 -0.626 5.446 0.043 1.00 0.00 S ATOM 0 H CYS A 10 1.733 1.878 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.440 3.000 -1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.488 3.128 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.086 3.896 0.717 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.950 5.703 -1.189 1.00 0.00 H new ATOM 144 N THR A 11 0.720 4.655 -3.147 1.00 0.00 N ATOM 145 CA THR A 11 1.400 5.543 -4.073 1.00 0.00 C ATOM 146 C THR A 11 1.303 7.005 -3.639 1.00 0.00 C ATOM 147 O THR A 11 1.517 7.912 -4.445 1.00 0.00 O ATOM 148 CB THR A 11 0.815 5.387 -5.487 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.014 4.216 -5.535 1.00 0.00 O ATOM 150 CG2 THR A 11 1.921 5.273 -6.526 1.00 0.00 C ATOM 0 H THR A 11 -0.237 4.423 -3.414 1.00 0.00 H new ATOM 0 HA THR A 11 2.453 5.262 -4.076 1.00 0.00 H new ATOM 0 HB THR A 11 0.221 6.272 -5.715 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.388 4.117 -6.435 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.480 5.164 -7.517 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.538 6.171 -6.501 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.539 4.402 -6.306 1.00 0.00 H new ATOM 158 N TRP A 12 1.057 7.239 -2.354 1.00 0.00 N ATOM 159 CA TRP A 12 1.042 8.596 -1.836 1.00 0.00 C ATOM 160 C TRP A 12 2.473 9.078 -1.624 1.00 0.00 C ATOM 161 O TRP A 12 3.247 8.431 -0.924 1.00 0.00 O ATOM 162 CB TRP A 12 0.254 8.674 -0.530 1.00 0.00 C ATOM 163 CG TRP A 12 -0.526 9.943 -0.391 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.182 11.041 0.339 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.784 10.243 -1.002 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.145 12.011 0.215 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.141 11.545 -0.602 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.643 9.537 -1.849 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.320 12.154 -1.024 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.812 10.141 -2.265 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.142 11.439 -1.852 1.00 0.00 C ATOM 0 H TRP A 12 0.868 6.514 -1.662 1.00 0.00 H new ATOM 0 HA TRP A 12 0.549 9.242 -2.562 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.429 7.826 -0.473 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.943 8.584 0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.718 11.134 0.929 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.123 12.929 0.659 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.396 8.536 -2.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.576 13.155 -0.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.483 9.605 -2.919 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.064 11.884 -2.194 1.00 0.00 H new ATOM 182 N PRO A 13 2.877 10.148 -2.324 1.00 0.00 N ATOM 183 CA PRO A 13 4.262 10.635 -2.305 1.00 0.00 C ATOM 184 C PRO A 13 4.724 11.053 -0.913 1.00 0.00 C ATOM 185 O PRO A 13 5.877 10.828 -0.538 1.00 0.00 O ATOM 186 CB PRO A 13 4.247 11.844 -3.251 1.00 0.00 C ATOM 187 CG PRO A 13 2.810 12.169 -3.475 1.00 0.00 C ATOM 188 CD PRO A 13 2.052 10.887 -3.291 1.00 0.00 C ATOM 0 HA PRO A 13 4.958 9.853 -2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.775 12.690 -2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.746 11.610 -4.192 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.469 12.927 -2.770 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.654 12.572 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.046 11.064 -2.910 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.946 10.343 -4.230 1.00 0.00 H new ATOM 196 N ASP A 14 3.829 11.670 -0.155 1.00 0.00 N ATOM 197 CA ASP A 14 4.149 12.121 1.196 1.00 0.00 C ATOM 198 C ASP A 14 4.116 10.950 2.172 1.00 0.00 C ATOM 199 O ASP A 14 4.886 10.896 3.131 1.00 0.00 O ATOM 200 CB ASP A 14 3.152 13.204 1.634 1.00 0.00 C ATOM 201 CG ASP A 14 2.974 13.287 3.143 1.00 0.00 C ATOM 202 OD1 ASP A 14 3.809 13.937 3.810 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.990 12.721 3.669 1.00 0.00 O ATOM 0 H ASP A 14 2.874 11.871 -0.451 1.00 0.00 H new ATOM 0 HA ASP A 14 5.155 12.541 1.196 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.491 14.171 1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.185 13.005 1.172 1.00 0.00 H new ATOM 208 N CYS A 15 3.173 10.053 1.949 1.00 0.00 N ATOM 209 CA CYS A 15 2.928 8.946 2.850 1.00 0.00 C ATOM 210 C CYS A 15 3.907 7.790 2.609 1.00 0.00 C ATOM 211 O CYS A 15 4.740 7.489 3.470 1.00 0.00 O ATOM 212 CB CYS A 15 1.478 8.512 2.661 1.00 0.00 C ATOM 213 SG CYS A 15 1.104 6.805 3.130 1.00 0.00 S ATOM 0 H CYS A 15 2.556 10.073 1.137 1.00 0.00 H new ATOM 0 HA CYS A 15 3.092 9.259 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.840 9.177 3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.210 8.649 1.613 1.00 0.00 H new ATOM 0 HG CYS A 15 0.497 6.208 2.148 1.00 0.00 H new ATOM 218 N ASP A 16 3.789 7.153 1.447 1.00 0.00 N ATOM 219 CA ASP A 16 4.660 6.042 1.051 1.00 0.00 C ATOM 220 C ASP A 16 4.480 4.835 1.962 1.00 0.00 C ATOM 221 O ASP A 16 5.444 4.298 2.514 1.00 0.00 O ATOM 222 CB ASP A 16 6.127 6.470 1.026 1.00 0.00 C ATOM 223 CG ASP A 16 6.824 6.068 -0.257 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.515 4.986 -0.803 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.682 6.843 -0.737 1.00 0.00 O ATOM 0 H ASP A 16 3.085 7.391 0.749 1.00 0.00 H new ATOM 0 HA ASP A 16 4.367 5.752 0.042 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.189 7.552 1.147 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.647 6.024 1.874 1.00 0.00 H new ATOM 230 N ARG A 17 3.241 4.395 2.086 1.00 0.00 N ATOM 231 CA ARG A 17 2.917 3.227 2.890 1.00 0.00 C ATOM 232 C ARG A 17 2.970 1.969 2.034 1.00 0.00 C ATOM 233 O ARG A 17 3.090 2.050 0.814 1.00 0.00 O ATOM 234 CB ARG A 17 1.531 3.388 3.510 1.00 0.00 C ATOM 235 CG ARG A 17 1.568 3.659 4.995 1.00 0.00 C ATOM 236 CD ARG A 17 2.349 4.922 5.300 1.00 0.00 C ATOM 237 NE ARG A 17 2.265 5.273 6.709 1.00 0.00 N ATOM 238 CZ ARG A 17 2.448 6.505 7.182 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.695 7.509 6.345 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.369 6.733 8.486 1.00 0.00 N ATOM 0 H ARG A 17 2.436 4.832 1.637 1.00 0.00 H new ATOM 0 HA ARG A 17 3.651 3.134 3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.011 4.206 3.011 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.952 2.483 3.327 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.551 3.756 5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.022 2.813 5.511 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.393 4.782 5.020 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.965 5.744 4.696 1.00 0.00 H new ATOM 0 HE ARG A 17 2.053 4.531 7.376 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.744 7.336 5.341 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.835 8.452 6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.168 5.965 9.127 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.509 7.676 8.848 1.00 0.00 H new ATOM 254 N SER A 18 2.917 0.812 2.666 1.00 0.00 N ATOM 255 CA SER A 18 2.967 -0.450 1.945 1.00 0.00 C ATOM 256 C SER A 18 2.109 -1.492 2.658 1.00 0.00 C ATOM 257 O SER A 18 2.152 -1.596 3.884 1.00 0.00 O ATOM 258 CB SER A 18 4.418 -0.924 1.826 1.00 0.00 C ATOM 259 OG SER A 18 5.270 -0.218 2.717 1.00 0.00 O ATOM 0 H SER A 18 2.839 0.718 3.679 1.00 0.00 H new ATOM 0 HA SER A 18 2.568 -0.309 0.940 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.472 -1.992 2.038 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.765 -0.785 0.802 1.00 0.00 H new ATOM 0 HG SER A 18 6.189 -0.544 2.619 1.00 0.00 H new ATOM 265 N PHE A 19 1.226 -2.157 1.917 1.00 0.00 N ATOM 266 CA PHE A 19 0.264 -3.061 2.531 1.00 0.00 C ATOM 267 C PHE A 19 0.348 -4.458 1.944 1.00 0.00 C ATOM 268 O PHE A 19 0.954 -4.673 0.895 1.00 0.00 O ATOM 269 CB PHE A 19 -1.163 -2.542 2.329 1.00 0.00 C ATOM 270 CG PHE A 19 -1.500 -1.315 3.126 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.972 -0.081 2.787 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.349 -1.400 4.213 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.286 1.046 3.516 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.664 -0.280 4.949 1.00 0.00 C ATOM 275 CZ PHE A 19 -2.132 0.946 4.601 1.00 0.00 C ATOM 0 H PHE A 19 1.158 -2.087 0.902 1.00 0.00 H new ATOM 0 HA PHE A 19 0.507 -3.105 3.593 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.310 -2.324 1.271 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.864 -3.334 2.592 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.306 -0.000 1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.770 -2.356 4.488 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.871 2.004 3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.327 -0.360 5.798 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.378 1.825 5.178 1.00 0.00 H new ATOM 285 N SER A 20 -0.405 -5.356 2.547 1.00 0.00 N ATOM 286 CA SER A 20 -0.600 -6.689 2.009 1.00 0.00 C ATOM 287 C SER A 20 -2.098 -6.945 1.836 1.00 0.00 C ATOM 288 O SER A 20 -2.508 -7.895 1.169 1.00 0.00 O ATOM 289 CB SER A 20 0.018 -7.733 2.941 1.00 0.00 C ATOM 290 OG SER A 20 0.719 -7.111 4.008 1.00 0.00 O ATOM 0 H SER A 20 -0.899 -5.183 3.423 1.00 0.00 H new ATOM 0 HA SER A 20 -0.107 -6.766 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.765 -8.377 3.342 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.698 -8.372 2.377 1.00 0.00 H new ATOM 0 HG SER A 20 1.104 -7.798 4.591 1.00 0.00 H new ATOM 296 N ARG A 21 -2.907 -6.068 2.439 1.00 0.00 N ATOM 297 CA ARG A 21 -4.364 -6.164 2.367 1.00 0.00 C ATOM 298 C ARG A 21 -4.938 -5.162 1.372 1.00 0.00 C ATOM 299 O ARG A 21 -4.733 -3.953 1.507 1.00 0.00 O ATOM 300 CB ARG A 21 -4.979 -5.925 3.748 1.00 0.00 C ATOM 301 CG ARG A 21 -4.387 -6.802 4.836 1.00 0.00 C ATOM 302 CD ARG A 21 -4.153 -6.028 6.126 1.00 0.00 C ATOM 303 NE ARG A 21 -2.924 -5.224 6.095 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.691 -5.729 5.983 1.00 0.00 C ATOM 305 NH1 ARG A 21 -1.507 -7.044 5.880 1.00 0.00 N ATOM 306 NH2 ARG A 21 -0.643 -4.917 5.992 1.00 0.00 N ATOM 0 H ARG A 21 -2.570 -5.277 2.987 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.613 -7.169 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.842 -4.879 4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.053 -6.102 3.694 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.057 -7.639 5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.443 -7.223 4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.005 -5.373 6.311 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.102 -6.728 6.960 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.018 -4.211 6.164 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.310 -7.673 5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.563 -7.422 5.795 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.779 -3.910 6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.299 -5.299 5.907 1.00 0.00 H new ATOM 320 N SER A 22 -5.677 -5.667 0.392 1.00 0.00 N ATOM 321 CA SER A 22 -6.275 -4.829 -0.641 1.00 0.00 C ATOM 322 C SER A 22 -7.465 -4.032 -0.105 1.00 0.00 C ATOM 323 O SER A 22 -7.823 -2.991 -0.652 1.00 0.00 O ATOM 324 CB SER A 22 -6.720 -5.709 -1.807 1.00 0.00 C ATOM 325 OG SER A 22 -6.684 -7.079 -1.439 1.00 0.00 O ATOM 0 H SER A 22 -5.878 -6.662 0.290 1.00 0.00 H new ATOM 0 HA SER A 22 -5.525 -4.113 -0.977 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.730 -5.435 -2.112 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.071 -5.540 -2.666 1.00 0.00 H new ATOM 0 HG SER A 22 -6.973 -7.629 -2.197 1.00 0.00 H new ATOM 331 N ASP A 23 -8.068 -4.516 0.970 1.00 0.00 N ATOM 332 CA ASP A 23 -9.219 -3.851 1.567 1.00 0.00 C ATOM 333 C ASP A 23 -8.767 -2.894 2.659 1.00 0.00 C ATOM 334 O ASP A 23 -9.558 -2.156 3.237 1.00 0.00 O ATOM 335 CB ASP A 23 -10.188 -4.893 2.132 1.00 0.00 C ATOM 336 CG ASP A 23 -9.883 -5.270 3.570 1.00 0.00 C ATOM 337 OD1 ASP A 23 -8.721 -5.624 3.862 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.805 -5.219 4.413 1.00 0.00 O ATOM 0 H ASP A 23 -7.779 -5.369 1.449 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.734 -3.275 0.798 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.205 -4.505 2.072 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.151 -5.789 1.512 1.00 0.00 H new ATOM 343 N HIS A 24 -7.474 -2.898 2.901 1.00 0.00 N ATOM 344 CA HIS A 24 -6.951 -2.001 3.923 1.00 0.00 C ATOM 345 C HIS A 24 -6.297 -0.784 3.304 1.00 0.00 C ATOM 346 O HIS A 24 -6.589 0.347 3.678 1.00 0.00 O ATOM 347 CB HIS A 24 -6.002 -2.717 4.873 1.00 0.00 C ATOM 348 CG HIS A 24 -6.613 -2.903 6.224 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.883 -3.145 7.367 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.910 -2.873 6.609 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.703 -3.263 8.393 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.940 -3.101 7.960 1.00 0.00 N ATOM 0 H HIS A 24 -6.785 -3.484 2.429 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.799 -1.657 4.515 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.734 -3.688 4.457 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.079 -2.145 4.966 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.763 -2.701 5.970 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.412 -3.459 9.414 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.780 -3.139 8.537 1.00 0.00 H new ATOM 361 N LEU A 25 -5.476 -1.021 2.302 1.00 0.00 N ATOM 362 CA LEU A 25 -4.808 0.049 1.590 1.00 0.00 C ATOM 363 C LEU A 25 -5.785 0.803 0.691 1.00 0.00 C ATOM 364 O LEU A 25 -5.600 1.990 0.439 1.00 0.00 O ATOM 365 CB LEU A 25 -3.688 -0.551 0.741 1.00 0.00 C ATOM 366 CG LEU A 25 -3.410 0.150 -0.587 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.279 1.146 -0.423 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.084 -0.871 -1.666 1.00 0.00 C ATOM 0 H LEU A 25 -5.254 -1.956 1.959 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.400 0.755 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.771 -0.549 1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.932 -1.593 0.536 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.303 0.693 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.089 1.640 -1.376 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.555 1.891 0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.379 0.624 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.888 -0.356 -2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.202 -1.440 -1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.928 -1.549 -1.792 1.00 0.00 H new ATOM 380 N ALA A 26 -6.922 0.188 0.397 1.00 0.00 N ATOM 381 CA ALA A 26 -7.982 0.887 -0.318 1.00 0.00 C ATOM 382 C ALA A 26 -8.674 1.891 0.598 1.00 0.00 C ATOM 383 O ALA A 26 -8.945 3.023 0.203 1.00 0.00 O ATOM 384 CB ALA A 26 -8.991 -0.099 -0.875 1.00 0.00 C ATOM 0 H ALA A 26 -7.133 -0.780 0.638 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.532 1.429 -1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.774 0.443 -1.405 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.492 -0.781 -1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.433 -0.668 -0.057 1.00 0.00 H new ATOM 390 N LEU A 27 -8.917 1.482 1.838 1.00 0.00 N ATOM 391 CA LEU A 27 -9.554 2.354 2.819 1.00 0.00 C ATOM 392 C LEU A 27 -8.579 3.431 3.262 1.00 0.00 C ATOM 393 O LEU A 27 -8.922 4.610 3.323 1.00 0.00 O ATOM 394 CB LEU A 27 -10.026 1.554 4.035 1.00 0.00 C ATOM 395 CG LEU A 27 -11.088 0.485 3.758 1.00 0.00 C ATOM 396 CD1 LEU A 27 -11.850 0.157 5.028 1.00 0.00 C ATOM 397 CD2 LEU A 27 -12.050 0.942 2.673 1.00 0.00 C ATOM 0 H LEU A 27 -8.683 0.553 2.188 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.423 2.818 2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.160 1.070 4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.423 2.251 4.773 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.580 -0.414 3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.601 -0.604 4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.157 -0.217 5.782 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.340 1.056 5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.794 0.165 2.495 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.550 1.857 2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.497 1.132 1.753 1.00 0.00 H new ATOM 409 N HIS A 28 -7.347 3.014 3.507 1.00 0.00 N ATOM 410 CA HIS A 28 -6.285 3.926 3.902 1.00 0.00 C ATOM 411 C HIS A 28 -6.079 5.003 2.833 1.00 0.00 C ATOM 412 O HIS A 28 -5.817 6.164 3.146 1.00 0.00 O ATOM 413 CB HIS A 28 -4.998 3.122 4.145 1.00 0.00 C ATOM 414 CG HIS A 28 -3.721 3.900 4.026 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.041 4.430 5.091 1.00 0.00 N ATOM 416 CD2 HIS A 28 -3.001 4.227 2.924 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.959 5.054 4.613 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.885 4.963 3.297 1.00 0.00 N ATOM 0 H HIS A 28 -7.056 2.039 3.438 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.560 4.435 4.826 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.046 2.685 5.142 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.967 2.295 3.436 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.311 4.361 6.072 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.257 3.956 1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.235 5.569 5.227 1.00 0.00 H new ATOM 426 N ARG A 29 -6.188 4.607 1.571 1.00 0.00 N ATOM 427 CA ARG A 29 -5.997 5.531 0.462 1.00 0.00 C ATOM 428 C ARG A 29 -7.221 6.423 0.276 1.00 0.00 C ATOM 429 O ARG A 29 -7.093 7.593 -0.084 1.00 0.00 O ATOM 430 CB ARG A 29 -5.694 4.759 -0.820 1.00 0.00 C ATOM 431 CG ARG A 29 -4.216 4.438 -0.980 1.00 0.00 C ATOM 432 CD ARG A 29 -3.794 4.466 -2.438 1.00 0.00 C ATOM 433 NE ARG A 29 -3.140 5.725 -2.804 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.072 6.186 -4.053 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.661 5.528 -5.040 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.421 7.311 -4.318 1.00 0.00 N ATOM 0 H ARG A 29 -6.408 3.651 1.291 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.147 6.173 0.693 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.265 3.831 -0.823 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.029 5.342 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.623 5.157 -0.415 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.009 3.454 -0.559 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.115 3.636 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.669 4.317 -3.070 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.713 6.280 -2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.169 4.665 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.607 5.884 -5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.969 7.828 -3.564 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.372 7.659 -5.276 1.00 0.00 H new ATOM 450 N LYS A 30 -8.390 5.906 0.628 1.00 0.00 N ATOM 451 CA LYS A 30 -9.612 6.699 0.587 1.00 0.00 C ATOM 452 C LYS A 30 -9.579 7.758 1.683 1.00 0.00 C ATOM 453 O LYS A 30 -10.044 8.884 1.497 1.00 0.00 O ATOM 454 CB LYS A 30 -10.840 5.805 0.750 1.00 0.00 C ATOM 455 CG LYS A 30 -11.713 5.736 -0.494 1.00 0.00 C ATOM 456 CD LYS A 30 -11.377 4.525 -1.348 1.00 0.00 C ATOM 457 CE LYS A 30 -12.329 3.369 -1.078 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.512 3.401 -1.978 1.00 0.00 N ATOM 0 H LYS A 30 -8.519 4.945 0.944 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.676 7.193 -0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.514 4.798 1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.438 6.172 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.762 5.695 -0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.581 6.644 -1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.424 4.798 -2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.353 4.209 -1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.800 2.425 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.661 3.408 -0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.135 2.597 -1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.032 4.290 -1.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.197 3.338 -2.967 1.00 0.00 H new ATOM 472 N ARG A 31 -8.946 7.407 2.797 1.00 0.00 N ATOM 473 CA ARG A 31 -8.797 8.318 3.925 1.00 0.00 C ATOM 474 C ARG A 31 -7.742 9.386 3.644 1.00 0.00 C ATOM 475 O ARG A 31 -7.587 10.332 4.415 1.00 0.00 O ATOM 476 CB ARG A 31 -8.429 7.539 5.187 1.00 0.00 C ATOM 477 CG ARG A 31 -9.622 7.239 6.078 1.00 0.00 C ATOM 478 CD ARG A 31 -9.902 8.383 7.037 1.00 0.00 C ATOM 479 NE ARG A 31 -9.066 8.309 8.232 1.00 0.00 N ATOM 480 CZ ARG A 31 -9.539 8.348 9.476 1.00 0.00 C ATOM 481 NH1 ARG A 31 -10.841 8.511 9.694 1.00 0.00 N ATOM 482 NH2 ARG A 31 -8.708 8.235 10.504 1.00 0.00 N ATOM 0 H ARG A 31 -8.525 6.490 2.943 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.753 8.820 4.077 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.953 6.601 4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.694 8.109 5.756 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.502 7.057 5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.435 6.326 6.644 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.728 9.332 6.530 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.953 8.365 7.327 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.058 8.222 8.106 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.482 8.607 8.906 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.198 8.540 10.649 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.708 8.118 10.341 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.069 8.265 11.457 1.00 0.00 H new ATOM 496 N HIS A 32 -7.067 9.269 2.506 1.00 0.00 N ATOM 497 CA HIS A 32 -6.108 10.269 2.074 1.00 0.00 C ATOM 498 C HIS A 32 -6.840 11.419 1.404 1.00 0.00 C ATOM 499 O HIS A 32 -6.667 12.584 1.762 1.00 0.00 O ATOM 500 CB HIS A 32 -5.140 9.665 1.070 1.00 0.00 C ATOM 501 CG HIS A 32 -3.893 9.081 1.654 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.031 9.746 2.502 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.348 7.861 1.448 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.006 8.918 2.769 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.161 7.761 2.152 1.00 0.00 N ATOM 0 H HIS A 32 -7.170 8.483 1.864 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.560 10.626 2.946 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.660 8.886 0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.859 10.436 0.353 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.773 7.084 0.830 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.168 9.166 3.403 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.534 6.957 2.187 1.00 0.00 H new