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 6 LYS NZ :NH3+ -176:sc= 0.879 (180deg=0) USER MOD Set 1.2: A 18 SER OG : rot -169:sc= 0.792 USER MOD Set 2.1: A 10 CYS SG : rot -156:sc= -0.647! USER MOD Set 2.2: A 15 CYS SG : rot 175:sc= -0.284 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -1.86 K(o=-2.8,f=-4.3) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.0532 K(o=-2.8,f=-5) USER MOD Single : A 9 GLN : amide:sc= -0.15 K(o=-0.15,f=-1.1) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0394 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.127 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.356 F(o=-0.98!,f=-0.36) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 5.855 -4.565 -1.000 1.00 0.00 N ATOM 62 CA LYS A 6 4.450 -4.921 -0.991 1.00 0.00 C ATOM 63 C LYS A 6 3.835 -4.650 -2.352 1.00 0.00 C ATOM 64 O LYS A 6 4.231 -3.716 -3.047 1.00 0.00 O ATOM 65 CB LYS A 6 3.700 -4.158 0.107 1.00 0.00 C ATOM 66 CG LYS A 6 3.929 -4.735 1.498 1.00 0.00 C ATOM 67 CD LYS A 6 5.051 -4.023 2.237 1.00 0.00 C ATOM 68 CE LYS A 6 4.622 -3.642 3.644 1.00 0.00 C ATOM 69 NZ LYS A 6 5.567 -2.693 4.286 1.00 0.00 N ATOM 0 HA LYS A 6 4.363 -5.986 -0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.015 -3.115 0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.633 -4.171 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.009 -4.659 2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.166 -5.796 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.928 -4.669 2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.343 -3.128 1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.629 -3.194 3.609 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.545 -4.542 4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.269 -2.516 5.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.524 -3.101 4.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.571 -1.797 3.758 1.00 0.00 H new ATOM 83 N PRO A 7 2.857 -5.469 -2.748 1.00 0.00 N ATOM 84 CA PRO A 7 2.183 -5.317 -4.031 1.00 0.00 C ATOM 85 C PRO A 7 1.207 -4.158 -3.998 1.00 0.00 C ATOM 86 O PRO A 7 0.922 -3.525 -5.014 1.00 0.00 O ATOM 87 CB PRO A 7 1.440 -6.642 -4.200 1.00 0.00 C ATOM 88 CG PRO A 7 1.204 -7.144 -2.815 1.00 0.00 C ATOM 89 CD PRO A 7 2.294 -6.569 -1.943 1.00 0.00 C ATOM 0 HA PRO A 7 2.872 -5.104 -4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.499 -6.500 -4.732 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.030 -7.352 -4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.222 -6.837 -2.456 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.226 -8.234 -2.791 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.896 -6.206 -0.995 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.051 -7.317 -1.706 1.00 0.00 H new ATOM 97 N PHE A 8 0.711 -3.887 -2.806 1.00 0.00 N ATOM 98 CA PHE A 8 -0.251 -2.829 -2.591 1.00 0.00 C ATOM 99 C PHE A 8 0.445 -1.630 -1.967 1.00 0.00 C ATOM 100 O PHE A 8 0.093 -1.185 -0.877 1.00 0.00 O ATOM 101 CB PHE A 8 -1.377 -3.316 -1.678 1.00 0.00 C ATOM 102 CG PHE A 8 -1.987 -4.643 -2.051 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.769 -5.227 -3.289 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.782 -5.306 -1.139 1.00 0.00 C ATOM 105 CE1 PHE A 8 -2.334 -6.444 -3.606 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.351 -6.522 -1.449 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.130 -7.092 -2.684 1.00 0.00 C ATOM 0 H PHE A 8 0.966 -4.396 -1.960 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.682 -2.537 -3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.992 -3.386 -0.661 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.165 -2.563 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.149 -4.722 -4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.961 -4.866 -0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.154 -6.889 -4.573 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.970 -7.029 -0.724 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.579 -8.043 -2.929 1.00 0.00 H new ATOM 117 N GLN A 9 1.486 -1.166 -2.631 1.00 0.00 N ATOM 118 CA GLN A 9 2.273 -0.048 -2.143 1.00 0.00 C ATOM 119 C GLN A 9 1.515 1.255 -2.352 1.00 0.00 C ATOM 120 O GLN A 9 1.143 1.589 -3.483 1.00 0.00 O ATOM 121 CB GLN A 9 3.621 -0.013 -2.865 1.00 0.00 C ATOM 122 CG GLN A 9 4.556 1.081 -2.383 1.00 0.00 C ATOM 123 CD GLN A 9 5.110 1.914 -3.525 1.00 0.00 C ATOM 124 OE1 GLN A 9 5.222 1.448 -4.658 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.463 3.150 -3.233 1.00 0.00 N ATOM 0 H GLN A 9 1.809 -1.550 -3.519 1.00 0.00 H new ATOM 0 HA GLN A 9 2.453 -0.171 -1.075 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.113 -0.978 -2.739 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.445 0.119 -3.933 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.023 1.730 -1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.382 0.632 -1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.355 3.500 -2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.844 3.756 -3.959 1.00 0.00 H new ATOM 134 N CYS A 10 1.257 1.969 -1.259 1.00 0.00 N ATOM 135 CA CYS A 10 0.536 3.234 -1.332 1.00 0.00 C ATOM 136 C CYS A 10 1.344 4.249 -2.136 1.00 0.00 C ATOM 137 O CYS A 10 2.556 4.389 -1.947 1.00 0.00 O ATOM 138 CB CYS A 10 0.219 3.787 0.072 1.00 0.00 C ATOM 139 SG CYS A 10 0.173 5.611 0.146 1.00 0.00 S ATOM 0 H CYS A 10 1.536 1.694 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.414 3.053 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.744 3.394 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.968 3.422 0.775 1.00 0.00 H new ATOM 0 HG CYS A 10 0.411 6.002 1.363 1.00 0.00 H new ATOM 144 N THR A 11 0.689 4.864 -3.108 1.00 0.00 N ATOM 145 CA THR A 11 1.355 5.770 -4.027 1.00 0.00 C ATOM 146 C THR A 11 1.286 7.221 -3.549 1.00 0.00 C ATOM 147 O THR A 11 1.372 8.152 -4.352 1.00 0.00 O ATOM 148 CB THR A 11 0.733 5.665 -5.432 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.242 4.610 -5.455 1.00 0.00 O ATOM 150 CG2 THR A 11 1.803 5.396 -6.478 1.00 0.00 C ATOM 0 H THR A 11 -0.310 4.750 -3.280 1.00 0.00 H new ATOM 0 HA THR A 11 2.403 5.473 -4.065 1.00 0.00 H new ATOM 0 HB THR A 11 0.250 6.614 -5.666 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.636 4.548 -6.350 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.340 5.326 -7.462 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.528 6.210 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.310 4.459 -6.248 1.00 0.00 H new ATOM 158 N TRP A 12 1.216 7.419 -2.241 1.00 0.00 N ATOM 159 CA TRP A 12 1.251 8.762 -1.691 1.00 0.00 C ATOM 160 C TRP A 12 2.691 9.139 -1.356 1.00 0.00 C ATOM 161 O TRP A 12 3.425 8.333 -0.782 1.00 0.00 O ATOM 162 CB TRP A 12 0.364 8.862 -0.454 1.00 0.00 C ATOM 163 CG TRP A 12 -0.414 10.141 -0.383 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.079 11.256 0.323 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.660 10.436 -1.028 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.027 12.233 0.145 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.011 11.753 -0.675 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.512 9.718 -1.869 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.173 12.365 -1.139 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.668 10.326 -2.326 1.00 0.00 C ATOM 171 CH2 TRP A 12 -3.989 11.637 -1.959 1.00 0.00 C ATOM 0 H TRP A 12 1.135 6.674 -1.549 1.00 0.00 H new ATOM 0 HA TRP A 12 0.865 9.460 -2.434 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.330 8.022 -0.445 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.985 8.773 0.438 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.805 11.357 0.935 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.002 13.166 0.557 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.273 8.705 -2.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.420 13.379 -0.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.334 9.779 -2.977 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.900 12.083 -2.331 1.00 0.00 H new ATOM 182 N PRO A 13 3.157 10.290 -1.865 1.00 0.00 N ATOM 183 CA PRO A 13 4.566 10.699 -1.759 1.00 0.00 C ATOM 184 C PRO A 13 5.058 10.826 -0.317 1.00 0.00 C ATOM 185 O PRO A 13 5.988 10.128 0.090 1.00 0.00 O ATOM 186 CB PRO A 13 4.593 12.058 -2.459 1.00 0.00 C ATOM 187 CG PRO A 13 3.445 12.015 -3.407 1.00 0.00 C ATOM 188 CD PRO A 13 2.383 11.203 -2.725 1.00 0.00 C ATOM 0 HA PRO A 13 5.229 9.955 -2.202 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.487 12.874 -1.744 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.535 12.215 -2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.086 13.019 -3.632 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.737 11.561 -4.354 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.709 11.830 -2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.770 10.657 -3.443 1.00 0.00 H new ATOM 196 N ASP A 14 4.475 11.752 0.431 1.00 0.00 N ATOM 197 CA ASP A 14 4.904 12.004 1.805 1.00 0.00 C ATOM 198 C ASP A 14 4.576 10.816 2.706 1.00 0.00 C ATOM 199 O ASP A 14 5.353 10.460 3.593 1.00 0.00 O ATOM 200 CB ASP A 14 4.238 13.274 2.340 1.00 0.00 C ATOM 201 CG ASP A 14 4.207 13.330 3.854 1.00 0.00 C ATOM 202 OD1 ASP A 14 5.285 13.282 4.482 1.00 0.00 O ATOM 203 OD2 ASP A 14 3.101 13.426 4.425 1.00 0.00 O ATOM 0 H ASP A 14 3.705 12.341 0.113 1.00 0.00 H new ATOM 0 HA ASP A 14 5.985 12.142 1.806 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.771 14.146 1.960 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.219 13.332 1.958 1.00 0.00 H new ATOM 208 N CYS A 15 3.440 10.186 2.442 1.00 0.00 N ATOM 209 CA CYS A 15 2.997 9.032 3.206 1.00 0.00 C ATOM 210 C CYS A 15 3.985 7.872 3.065 1.00 0.00 C ATOM 211 O CYS A 15 4.584 7.440 4.055 1.00 0.00 O ATOM 212 CB CYS A 15 1.604 8.629 2.732 1.00 0.00 C ATOM 213 SG CYS A 15 0.891 7.175 3.556 1.00 0.00 S ATOM 0 H CYS A 15 2.803 10.460 1.695 1.00 0.00 H new ATOM 0 HA CYS A 15 2.954 9.292 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.931 9.474 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.645 8.434 1.660 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.327 6.994 3.140 1.00 0.00 H new ATOM 218 N ASP A 16 4.169 7.404 1.830 1.00 0.00 N ATOM 219 CA ASP A 16 5.109 6.321 1.523 1.00 0.00 C ATOM 220 C ASP A 16 4.739 5.051 2.280 1.00 0.00 C ATOM 221 O ASP A 16 5.504 4.550 3.109 1.00 0.00 O ATOM 222 CB ASP A 16 6.545 6.738 1.842 1.00 0.00 C ATOM 223 CG ASP A 16 7.584 5.863 1.164 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.867 6.072 -0.032 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.143 4.964 1.831 1.00 0.00 O ATOM 0 H ASP A 16 3.673 7.763 1.014 1.00 0.00 H new ATOM 0 HA ASP A 16 5.044 6.113 0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.693 7.773 1.534 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.696 6.702 2.921 1.00 0.00 H new ATOM 230 N ARG A 17 3.532 4.565 2.036 1.00 0.00 N ATOM 231 CA ARG A 17 3.036 3.370 2.705 1.00 0.00 C ATOM 232 C ARG A 17 3.113 2.153 1.783 1.00 0.00 C ATOM 233 O ARG A 17 3.334 2.287 0.581 1.00 0.00 O ATOM 234 CB ARG A 17 1.601 3.601 3.173 1.00 0.00 C ATOM 235 CG ARG A 17 1.482 3.826 4.669 1.00 0.00 C ATOM 236 CD ARG A 17 2.600 4.716 5.183 1.00 0.00 C ATOM 237 NE ARG A 17 3.277 4.127 6.337 1.00 0.00 N ATOM 238 CZ ARG A 17 4.344 4.653 6.933 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.879 5.783 6.477 1.00 0.00 N ATOM 240 NH2 ARG A 17 4.872 4.042 7.990 1.00 0.00 N ATOM 0 H ARG A 17 2.874 4.981 1.377 1.00 0.00 H new ATOM 0 HA ARG A 17 3.665 3.169 3.572 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.191 4.465 2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.993 2.741 2.893 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.518 4.282 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.510 2.867 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.323 4.887 4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.193 5.689 5.458 1.00 0.00 H new ATOM 0 HE ARG A 17 2.906 3.253 6.711 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.471 6.250 5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.697 6.182 6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.459 3.177 8.338 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.690 4.439 8.453 1.00 0.00 H new ATOM 254 N SER A 18 2.930 0.969 2.346 1.00 0.00 N ATOM 255 CA SER A 18 2.964 -0.264 1.572 1.00 0.00 C ATOM 256 C SER A 18 2.117 -1.332 2.257 1.00 0.00 C ATOM 257 O SER A 18 2.183 -1.494 3.477 1.00 0.00 O ATOM 258 CB SER A 18 4.408 -0.741 1.415 1.00 0.00 C ATOM 259 OG SER A 18 5.181 -0.407 2.559 1.00 0.00 O ATOM 0 H SER A 18 2.755 0.835 3.342 1.00 0.00 H new ATOM 0 HA SER A 18 2.551 -0.077 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.424 -1.820 1.263 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.850 -0.288 0.528 1.00 0.00 H new ATOM 0 HG SER A 18 6.130 -0.562 2.369 1.00 0.00 H new ATOM 265 N PHE A 19 1.212 -1.950 1.508 1.00 0.00 N ATOM 266 CA PHE A 19 0.254 -2.870 2.104 1.00 0.00 C ATOM 267 C PHE A 19 0.303 -4.247 1.465 1.00 0.00 C ATOM 268 O PHE A 19 0.556 -4.389 0.270 1.00 0.00 O ATOM 269 CB PHE A 19 -1.166 -2.319 1.961 1.00 0.00 C ATOM 270 CG PHE A 19 -1.430 -1.105 2.793 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.050 0.153 2.353 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.068 -1.221 4.014 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.298 1.272 3.116 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.318 -0.105 4.786 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.930 1.143 4.338 1.00 0.00 C ATOM 0 H PHE A 19 1.122 -1.833 0.499 1.00 0.00 H new ATOM 0 HA PHE A 19 0.525 -2.967 3.155 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.348 -2.077 0.914 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.877 -3.098 2.236 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.553 0.257 1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.374 -2.195 4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.000 2.247 2.761 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.816 -0.207 5.739 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.121 2.017 4.943 1.00 0.00 H new ATOM 285 N SER A 20 -0.119 -5.231 2.233 1.00 0.00 N ATOM 286 CA SER A 20 -0.364 -6.560 1.707 1.00 0.00 C ATOM 287 C SER A 20 -1.848 -6.879 1.884 1.00 0.00 C ATOM 288 O SER A 20 -2.363 -7.873 1.369 1.00 0.00 O ATOM 289 CB SER A 20 0.506 -7.592 2.431 1.00 0.00 C ATOM 290 OG SER A 20 1.393 -6.961 3.347 1.00 0.00 O ATOM 0 H SER A 20 -0.301 -5.134 3.232 1.00 0.00 H new ATOM 0 HA SER A 20 -0.104 -6.598 0.649 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.130 -8.299 2.964 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.078 -8.165 1.702 1.00 0.00 H new ATOM 0 HG SER A 20 1.936 -7.641 3.798 1.00 0.00 H new ATOM 296 N ARG A 21 -2.533 -5.979 2.584 1.00 0.00 N ATOM 297 CA ARG A 21 -3.965 -6.088 2.822 1.00 0.00 C ATOM 298 C ARG A 21 -4.719 -5.150 1.892 1.00 0.00 C ATOM 299 O ARG A 21 -4.584 -3.927 1.994 1.00 0.00 O ATOM 300 CB ARG A 21 -4.306 -5.751 4.282 1.00 0.00 C ATOM 301 CG ARG A 21 -3.316 -6.294 5.309 1.00 0.00 C ATOM 302 CD ARG A 21 -2.094 -5.395 5.453 1.00 0.00 C ATOM 303 NE ARG A 21 -1.961 -4.821 6.792 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.553 -5.502 7.864 1.00 0.00 C ATOM 305 NH1 ARG A 21 -1.222 -6.783 7.759 1.00 0.00 N ATOM 306 NH2 ARG A 21 -1.436 -4.890 9.035 1.00 0.00 N ATOM 0 H ARG A 21 -2.107 -5.152 3.002 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.266 -7.117 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.361 -4.667 4.387 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.297 -6.144 4.510 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.812 -6.390 6.275 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.998 -7.294 5.013 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.198 -5.970 5.219 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.155 -4.588 4.722 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.196 -3.836 6.914 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.279 -7.252 6.855 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.911 -7.298 8.582 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.658 -3.898 9.116 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.124 -5.412 9.854 1.00 0.00 H new ATOM 320 N SER A 22 -5.484 -5.718 0.975 1.00 0.00 N ATOM 321 CA SER A 22 -6.224 -4.938 -0.007 1.00 0.00 C ATOM 322 C SER A 22 -7.321 -4.101 0.650 1.00 0.00 C ATOM 323 O SER A 22 -7.590 -2.976 0.236 1.00 0.00 O ATOM 324 CB SER A 22 -6.836 -5.872 -1.053 1.00 0.00 C ATOM 325 OG SER A 22 -6.415 -7.214 -0.843 1.00 0.00 O ATOM 0 H SER A 22 -5.610 -6.726 0.889 1.00 0.00 H new ATOM 0 HA SER A 22 -5.526 -4.253 -0.489 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.923 -5.816 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.544 -5.547 -2.052 1.00 0.00 H new ATOM 0 HG SER A 22 -6.819 -7.794 -1.522 1.00 0.00 H new ATOM 331 N ASP A 23 -7.919 -4.642 1.701 1.00 0.00 N ATOM 332 CA ASP A 23 -9.008 -3.964 2.402 1.00 0.00 C ATOM 333 C ASP A 23 -8.467 -2.856 3.298 1.00 0.00 C ATOM 334 O ASP A 23 -9.184 -1.935 3.685 1.00 0.00 O ATOM 335 CB ASP A 23 -9.814 -4.987 3.209 1.00 0.00 C ATOM 336 CG ASP A 23 -10.443 -4.419 4.468 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.527 -3.803 4.370 1.00 0.00 O ATOM 338 OD2 ASP A 23 -9.865 -4.602 5.563 1.00 0.00 O ATOM 0 H ASP A 23 -7.670 -5.551 2.091 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.669 -3.498 1.671 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.600 -5.397 2.575 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.161 -5.815 3.483 1.00 0.00 H new ATOM 343 N HIS A 24 -7.163 -2.870 3.468 1.00 0.00 N ATOM 344 CA HIS A 24 -6.555 -1.807 4.246 1.00 0.00 C ATOM 345 C HIS A 24 -6.103 -0.662 3.371 1.00 0.00 C ATOM 346 O HIS A 24 -6.449 0.481 3.625 1.00 0.00 O ATOM 347 CB HIS A 24 -5.411 -2.309 5.121 1.00 0.00 C ATOM 348 CG HIS A 24 -5.674 -2.007 6.557 1.00 0.00 C ATOM 349 ND1 HIS A 24 -6.844 -1.755 7.173 1.00 0.00 N flip ATOM 350 CD2 HIS A 24 -4.699 -1.926 7.526 1.00 0.00 C flip ATOM 351 CE1 HIS A 24 -6.569 -1.532 8.499 1.00 0.00 C flip ATOM 352 NE2 HIS A 24 -5.266 -1.641 8.686 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.524 -3.573 3.097 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.331 -1.433 4.913 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.289 -3.384 4.987 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.477 -1.841 4.811 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.641 -2.072 7.364 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.298 -1.305 9.263 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -4.779 -1.525 9.575 1.00 0.00 H new ATOM 361 N LEU A 25 -5.367 -0.968 2.324 1.00 0.00 N ATOM 362 CA LEU A 25 -4.863 0.053 1.427 1.00 0.00 C ATOM 363 C LEU A 25 -5.974 0.681 0.595 1.00 0.00 C ATOM 364 O LEU A 25 -5.899 1.862 0.277 1.00 0.00 O ATOM 365 CB LEU A 25 -3.834 -0.569 0.483 1.00 0.00 C ATOM 366 CG LEU A 25 -3.703 0.121 -0.869 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.482 1.021 -0.881 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.642 -0.902 -1.989 1.00 0.00 C ATOM 0 H LEU A 25 -5.103 -1.920 2.071 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.411 0.835 2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.861 -0.561 0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.099 -1.613 0.317 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.585 0.741 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.399 1.509 -1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.580 1.778 -0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.588 0.424 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.549 -0.389 -2.946 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.780 -1.553 -1.841 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.553 -1.500 -1.986 1.00 0.00 H new ATOM 380 N ALA A 26 -7.065 -0.034 0.367 1.00 0.00 N ATOM 381 CA ALA A 26 -8.186 0.562 -0.342 1.00 0.00 C ATOM 382 C ALA A 26 -8.892 1.605 0.523 1.00 0.00 C ATOM 383 O ALA A 26 -9.243 2.681 0.039 1.00 0.00 O ATOM 384 CB ALA A 26 -9.165 -0.507 -0.799 1.00 0.00 C ATOM 0 H ALA A 26 -7.197 -1.004 0.654 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.793 1.067 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.995 -0.038 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.658 -1.204 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.545 -1.047 0.068 1.00 0.00 H new ATOM 390 N LEU A 27 -9.030 1.326 1.818 1.00 0.00 N ATOM 391 CA LEU A 27 -9.652 2.281 2.728 1.00 0.00 C ATOM 392 C LEU A 27 -8.647 3.363 3.122 1.00 0.00 C ATOM 393 O LEU A 27 -8.988 4.543 3.185 1.00 0.00 O ATOM 394 CB LEU A 27 -10.239 1.565 3.958 1.00 0.00 C ATOM 395 CG LEU A 27 -9.371 1.540 5.220 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.783 2.645 6.174 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.481 0.191 5.909 1.00 0.00 C ATOM 0 H LEU A 27 -8.723 0.457 2.255 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.482 2.768 2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.188 2.040 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.462 0.535 3.678 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.334 1.703 4.925 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.155 2.610 7.064 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.665 3.611 5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.826 2.508 6.460 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.859 0.188 6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.519 0.008 6.188 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.144 -0.593 5.230 1.00 0.00 H new ATOM 409 N HIS A 28 -7.387 2.959 3.249 1.00 0.00 N ATOM 410 CA HIS A 28 -6.284 3.879 3.520 1.00 0.00 C ATOM 411 C HIS A 28 -6.191 4.930 2.419 1.00 0.00 C ATOM 412 O HIS A 28 -5.828 6.079 2.660 1.00 0.00 O ATOM 413 CB HIS A 28 -4.978 3.076 3.619 1.00 0.00 C ATOM 414 CG HIS A 28 -3.706 3.875 3.610 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.997 4.190 4.740 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.984 4.367 2.570 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.896 4.847 4.363 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.833 4.983 3.052 1.00 0.00 N ATOM 0 H HIS A 28 -7.100 1.984 3.167 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.459 4.397 4.463 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.006 2.487 4.536 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.946 2.371 2.788 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.263 3.963 5.698 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.261 4.292 1.529 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.149 5.221 5.048 1.00 0.00 H new ATOM 426 N ARG A 29 -6.507 4.514 1.203 1.00 0.00 N ATOM 427 CA ARG A 29 -6.421 5.388 0.049 1.00 0.00 C ATOM 428 C ARG A 29 -7.685 6.229 -0.107 1.00 0.00 C ATOM 429 O ARG A 29 -7.628 7.358 -0.594 1.00 0.00 O ATOM 430 CB ARG A 29 -6.157 4.558 -1.206 1.00 0.00 C ATOM 431 CG ARG A 29 -4.714 4.088 -1.306 1.00 0.00 C ATOM 432 CD ARG A 29 -4.163 4.279 -2.703 1.00 0.00 C ATOM 433 NE ARG A 29 -3.548 5.599 -2.867 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.131 6.094 -4.036 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.209 5.362 -5.142 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.623 7.319 -4.088 1.00 0.00 N ATOM 0 H ARG A 29 -6.827 3.569 0.991 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.591 6.079 0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.818 3.691 -1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.404 5.150 -2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.101 4.639 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.653 3.035 -1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.425 3.505 -2.912 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.966 4.159 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.431 6.177 -2.035 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.589 4.416 -5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.889 5.746 -6.031 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.552 7.878 -3.238 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.303 7.701 -4.978 1.00 0.00 H new ATOM 450 N LYS A 30 -8.808 5.708 0.375 1.00 0.00 N ATOM 451 CA LYS A 30 -10.068 6.441 0.331 1.00 0.00 C ATOM 452 C LYS A 30 -10.039 7.625 1.284 1.00 0.00 C ATOM 453 O LYS A 30 -10.590 8.685 0.991 1.00 0.00 O ATOM 454 CB LYS A 30 -11.233 5.523 0.688 1.00 0.00 C ATOM 455 CG LYS A 30 -12.186 5.277 -0.464 1.00 0.00 C ATOM 456 CD LYS A 30 -12.094 3.847 -0.957 1.00 0.00 C ATOM 457 CE LYS A 30 -13.073 2.945 -0.225 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.376 2.849 -0.933 1.00 0.00 N ATOM 0 H LYS A 30 -8.872 4.783 0.800 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.204 6.812 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.839 4.567 1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.786 5.959 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.207 5.490 -0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.957 5.961 -1.281 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.298 3.816 -2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.079 3.476 -0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.642 1.949 -0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.235 3.328 0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.015 2.225 -0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.800 3.795 -1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.226 2.460 -1.886 1.00 0.00 H new ATOM 472 N ARG A 31 -9.391 7.446 2.423 1.00 0.00 N ATOM 473 CA ARG A 31 -9.292 8.506 3.416 1.00 0.00 C ATOM 474 C ARG A 31 -8.040 9.342 3.185 1.00 0.00 C ATOM 475 O ARG A 31 -7.646 10.143 4.029 1.00 0.00 O ATOM 476 CB ARG A 31 -9.287 7.921 4.830 1.00 0.00 C ATOM 477 CG ARG A 31 -8.017 7.169 5.181 1.00 0.00 C ATOM 478 CD ARG A 31 -8.325 5.909 5.966 1.00 0.00 C ATOM 479 NE ARG A 31 -7.721 5.925 7.295 1.00 0.00 N ATOM 480 CZ ARG A 31 -8.344 5.511 8.398 1.00 0.00 C ATOM 481 NH1 ARG A 31 -9.616 5.123 8.343 1.00 0.00 N ATOM 482 NH2 ARG A 31 -7.709 5.514 9.560 1.00 0.00 N ATOM 0 H ARG A 31 -8.925 6.577 2.684 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.164 9.152 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.429 8.729 5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.137 7.248 4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.481 6.910 4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.360 7.813 5.765 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.405 5.797 6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.962 5.042 5.414 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.767 6.273 7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.117 5.142 7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.090 4.807 9.189 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.742 5.833 9.612 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.187 5.197 10.403 1.00 0.00 H new ATOM 496 N HIS A 32 -7.429 9.169 2.027 1.00 0.00 N ATOM 497 CA HIS A 32 -6.229 9.914 1.681 1.00 0.00 C ATOM 498 C HIS A 32 -6.587 11.245 1.042 1.00 0.00 C ATOM 499 O HIS A 32 -5.713 12.006 0.637 1.00 0.00 O ATOM 500 CB HIS A 32 -5.360 9.108 0.722 1.00 0.00 C ATOM 501 CG HIS A 32 -4.022 8.750 1.277 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.288 9.564 2.110 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.280 7.631 1.095 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.145 8.926 2.399 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.094 7.747 1.807 1.00 0.00 N ATOM 0 H HIS A 32 -7.744 8.518 1.308 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.673 10.101 2.600 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.887 8.193 0.451 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.221 9.680 -0.195 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.564 10.486 2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.566 6.783 0.491 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.367 9.325 3.033 1.00 0.00 H new