USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 199 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 -170:sc= 0.884 USER MOD Set 1.2: A 13 CYS SG : rot 116:sc= 0.305 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.135 K(o=0.47,f=-0.85) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.858 K(o=0.47,f=-2) USER MOD Set 2.1: A 9 GLN : amide:sc= -0.514 X(o=-0.51,f=-0.075) USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.466 (180deg=-1.1) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0358 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0806 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.389 F(o=-1.3,f=0.39) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.210 -4.853 -3.143 1.00 0.00 N ATOM 62 CA LYS A 6 2.058 -5.673 -3.493 1.00 0.00 C ATOM 63 C LYS A 6 1.358 -5.069 -4.701 1.00 0.00 C ATOM 64 O LYS A 6 1.598 -3.911 -5.044 1.00 0.00 O ATOM 65 CB LYS A 6 1.107 -5.785 -2.306 1.00 0.00 C ATOM 66 CG LYS A 6 1.353 -7.018 -1.442 1.00 0.00 C ATOM 67 CD LYS A 6 1.813 -6.648 -0.041 1.00 0.00 C ATOM 68 CE LYS A 6 3.270 -7.020 0.184 1.00 0.00 C ATOM 69 NZ LYS A 6 3.938 -6.135 1.181 1.00 0.00 N ATOM 0 HA LYS A 6 2.390 -6.679 -3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.204 -4.893 -1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.081 -5.808 -2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.437 -7.606 -1.380 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.105 -7.649 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.682 -5.577 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.189 -7.156 0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.329 -8.054 0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.806 -6.964 -0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.777 -6.615 1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.226 -5.248 0.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.277 -5.923 1.955 1.00 0.00 H new ATOM 83 N PRO A 7 0.546 -5.870 -5.405 1.00 0.00 N ATOM 84 CA PRO A 7 -0.133 -5.436 -6.631 1.00 0.00 C ATOM 85 C PRO A 7 -1.010 -4.211 -6.391 1.00 0.00 C ATOM 86 O PRO A 7 -1.207 -3.381 -7.278 1.00 0.00 O ATOM 87 CB PRO A 7 -0.986 -6.650 -7.032 1.00 0.00 C ATOM 88 CG PRO A 7 -0.972 -7.568 -5.854 1.00 0.00 C ATOM 89 CD PRO A 7 0.284 -7.279 -5.098 1.00 0.00 C ATOM 0 HA PRO A 7 0.573 -5.137 -7.406 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.004 -6.348 -7.279 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.576 -7.141 -7.915 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.848 -7.405 -5.226 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.999 -8.609 -6.175 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.155 -7.440 -4.028 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.104 -7.920 -5.421 1.00 0.00 H new ATOM 97 N PHE A 8 -1.446 -4.060 -5.154 1.00 0.00 N ATOM 98 CA PHE A 8 -2.218 -2.903 -4.742 1.00 0.00 C ATOM 99 C PHE A 8 -1.472 -2.159 -3.646 1.00 0.00 C ATOM 100 O PHE A 8 -1.180 -2.726 -2.591 1.00 0.00 O ATOM 101 CB PHE A 8 -3.593 -3.342 -4.241 1.00 0.00 C ATOM 102 CG PHE A 8 -4.231 -4.410 -5.083 1.00 0.00 C ATOM 103 CD1 PHE A 8 -3.997 -5.751 -4.823 1.00 0.00 C ATOM 104 CD2 PHE A 8 -5.071 -4.072 -6.130 1.00 0.00 C ATOM 105 CE1 PHE A 8 -4.589 -6.733 -5.593 1.00 0.00 C ATOM 106 CE2 PHE A 8 -5.664 -5.050 -6.902 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.425 -6.382 -6.632 1.00 0.00 C ATOM 0 H PHE A 8 -1.275 -4.735 -4.408 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.355 -2.239 -5.595 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.498 -3.707 -3.218 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.252 -2.475 -4.210 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.345 -6.031 -4.009 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.264 -3.031 -6.345 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.397 -7.775 -5.382 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.315 -4.773 -7.718 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.892 -7.148 -7.233 1.00 0.00 H new ATOM 117 N GLN A 9 -1.047 -0.944 -3.939 1.00 0.00 N ATOM 118 CA GLN A 9 -0.231 -0.196 -3.002 1.00 0.00 C ATOM 119 C GLN A 9 -0.807 1.185 -2.744 1.00 0.00 C ATOM 120 O GLN A 9 -1.163 1.907 -3.673 1.00 0.00 O ATOM 121 CB GLN A 9 1.193 -0.068 -3.534 1.00 0.00 C ATOM 122 CG GLN A 9 2.097 -1.212 -3.117 1.00 0.00 C ATOM 123 CD GLN A 9 3.137 -0.798 -2.096 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.235 -1.344 -2.060 1.00 0.00 O ATOM 125 NE2 GLN A 9 2.798 0.155 -1.243 1.00 0.00 N ATOM 0 H GLN A 9 -1.251 -0.457 -4.812 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.221 -0.742 -2.059 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.163 -0.017 -4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.621 0.871 -3.182 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.489 -2.017 -2.704 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.599 -1.612 -3.998 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.876 0.588 -1.302 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.459 0.457 -0.527 1.00 0.00 H new ATOM 134 N CYS A 10 -0.812 1.576 -1.478 1.00 0.00 N ATOM 135 CA CYS A 10 -1.231 2.909 -1.095 1.00 0.00 C ATOM 136 C CYS A 10 -0.156 3.915 -1.500 1.00 0.00 C ATOM 137 O CYS A 10 1.029 3.712 -1.226 1.00 0.00 O ATOM 138 CB CYS A 10 -1.480 2.997 0.421 1.00 0.00 C ATOM 139 SG CYS A 10 -1.290 4.689 1.077 1.00 0.00 S ATOM 0 H CYS A 10 -0.529 0.983 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.165 3.138 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.486 2.639 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.786 2.333 0.937 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.308 4.655 2.376 1.00 0.00 H new ATOM 144 N PRO A 11 -0.545 5.001 -2.173 1.00 0.00 N ATOM 145 CA PRO A 11 0.391 6.032 -2.608 1.00 0.00 C ATOM 146 C PRO A 11 0.649 7.080 -1.525 1.00 0.00 C ATOM 147 O PRO A 11 1.277 8.107 -1.779 1.00 0.00 O ATOM 148 CB PRO A 11 -0.336 6.658 -3.791 1.00 0.00 C ATOM 149 CG PRO A 11 -1.782 6.543 -3.443 1.00 0.00 C ATOM 150 CD PRO A 11 -1.922 5.293 -2.609 1.00 0.00 C ATOM 0 HA PRO A 11 1.375 5.628 -2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.043 7.698 -3.932 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.108 6.134 -4.719 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.119 7.419 -2.889 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.394 6.480 -4.343 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.585 5.452 -1.759 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.340 4.470 -3.189 1.00 0.00 H new ATOM 158 N ASP A 12 0.096 6.853 -0.340 1.00 0.00 N ATOM 159 CA ASP A 12 0.202 7.820 0.750 1.00 0.00 C ATOM 160 C ASP A 12 1.110 7.316 1.871 1.00 0.00 C ATOM 161 O ASP A 12 2.020 8.020 2.305 1.00 0.00 O ATOM 162 CB ASP A 12 -1.186 8.143 1.307 1.00 0.00 C ATOM 163 CG ASP A 12 -1.181 9.361 2.207 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.746 10.441 1.757 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.619 9.249 3.366 1.00 0.00 O ATOM 0 H ASP A 12 -0.430 6.010 -0.108 1.00 0.00 H new ATOM 0 HA ASP A 12 0.650 8.726 0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.876 8.309 0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.559 7.284 1.865 1.00 0.00 H new ATOM 170 N CYS A 13 0.868 6.093 2.331 1.00 0.00 N ATOM 171 CA CYS A 13 1.668 5.507 3.404 1.00 0.00 C ATOM 172 C CYS A 13 2.598 4.425 2.873 1.00 0.00 C ATOM 173 O CYS A 13 3.369 3.841 3.634 1.00 0.00 O ATOM 174 CB CYS A 13 0.765 4.894 4.478 1.00 0.00 C ATOM 175 SG CYS A 13 -0.831 5.737 4.718 1.00 0.00 S ATOM 0 H CYS A 13 0.126 5.488 1.979 1.00 0.00 H new ATOM 0 HA CYS A 13 2.264 6.311 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.573 3.853 4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.303 4.892 5.426 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.800 4.928 4.407 1.00 0.00 H new ATOM 180 N ASP A 14 2.404 4.068 1.607 1.00 0.00 N ATOM 181 CA ASP A 14 3.114 2.950 0.984 1.00 0.00 C ATOM 182 C ASP A 14 2.644 1.633 1.578 1.00 0.00 C ATOM 183 O ASP A 14 3.367 0.634 1.573 1.00 0.00 O ATOM 184 CB ASP A 14 4.633 3.085 1.125 1.00 0.00 C ATOM 185 CG ASP A 14 5.373 2.422 -0.024 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.403 3.003 -1.130 1.00 0.00 O ATOM 187 OD2 ASP A 14 5.922 1.316 0.168 1.00 0.00 O ATOM 0 H ASP A 14 1.752 4.543 0.983 1.00 0.00 H new ATOM 0 HA ASP A 14 2.883 2.967 -0.081 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.901 4.141 1.167 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.951 2.638 2.067 1.00 0.00 H new ATOM 192 N TRP A 15 1.388 1.614 1.998 1.00 0.00 N ATOM 193 CA TRP A 15 0.772 0.397 2.491 1.00 0.00 C ATOM 194 C TRP A 15 0.560 -0.561 1.334 1.00 0.00 C ATOM 195 O TRP A 15 0.194 -0.146 0.238 1.00 0.00 O ATOM 196 CB TRP A 15 -0.561 0.702 3.159 1.00 0.00 C ATOM 197 CG TRP A 15 -0.482 0.734 4.649 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.377 1.841 5.435 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.504 -0.391 5.535 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.331 1.477 6.759 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.406 0.112 6.847 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.595 -1.773 5.347 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.398 -0.720 7.963 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.586 -2.597 6.457 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.489 -2.068 7.750 1.00 0.00 C ATOM 0 H TRP A 15 0.777 2.430 2.006 1.00 0.00 H new ATOM 0 HA TRP A 15 1.431 -0.058 3.231 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.927 1.664 2.801 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.291 -0.049 2.857 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.336 2.857 5.071 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.254 2.119 7.548 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.671 -2.189 4.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.323 -0.315 8.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.655 -3.667 6.325 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.486 -2.738 8.597 1.00 0.00 H new ATOM 216 N SER A 16 0.902 -1.810 1.533 1.00 0.00 N ATOM 217 CA SER A 16 0.840 -2.771 0.452 1.00 0.00 C ATOM 218 C SER A 16 -0.163 -3.879 0.753 1.00 0.00 C ATOM 219 O SER A 16 -0.181 -4.431 1.854 1.00 0.00 O ATOM 220 CB SER A 16 2.234 -3.341 0.211 1.00 0.00 C ATOM 221 OG SER A 16 3.223 -2.524 0.819 1.00 0.00 O ATOM 0 H SER A 16 1.224 -2.186 2.425 1.00 0.00 H new ATOM 0 HA SER A 16 0.496 -2.269 -0.452 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.293 -4.352 0.613 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.423 -3.413 -0.860 1.00 0.00 H new ATOM 0 HG SER A 16 4.110 -2.907 0.654 1.00 0.00 H new ATOM 227 N PHE A 17 -1.045 -4.139 -0.204 1.00 0.00 N ATOM 228 CA PHE A 17 -2.110 -5.114 -0.025 1.00 0.00 C ATOM 229 C PHE A 17 -2.140 -6.097 -1.186 1.00 0.00 C ATOM 230 O PHE A 17 -1.971 -5.712 -2.344 1.00 0.00 O ATOM 231 CB PHE A 17 -3.465 -4.412 0.083 1.00 0.00 C ATOM 232 CG PHE A 17 -3.530 -3.407 1.192 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.123 -2.099 0.984 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.994 -3.771 2.441 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.173 -1.175 2.005 1.00 0.00 C ATOM 236 CE2 PHE A 17 -4.047 -2.851 3.468 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.636 -1.551 3.250 1.00 0.00 C ATOM 0 H PHE A 17 -1.042 -3.684 -1.117 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.914 -5.660 0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.684 -3.914 -0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.242 -5.161 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.763 -1.800 0.011 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.319 -4.786 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.851 -0.159 1.832 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.410 -3.147 4.441 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.677 -0.829 4.052 1.00 0.00 H new ATOM 247 N SER A 18 -2.409 -7.353 -0.879 1.00 0.00 N ATOM 248 CA SER A 18 -2.535 -8.378 -1.901 1.00 0.00 C ATOM 249 C SER A 18 -3.975 -8.429 -2.410 1.00 0.00 C ATOM 250 O SER A 18 -4.286 -9.111 -3.388 1.00 0.00 O ATOM 251 CB SER A 18 -2.131 -9.733 -1.324 1.00 0.00 C ATOM 252 OG SER A 18 -1.612 -9.592 -0.007 1.00 0.00 O ATOM 0 H SER A 18 -2.545 -7.690 0.074 1.00 0.00 H new ATOM 0 HA SER A 18 -1.876 -8.138 -2.735 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.995 -10.398 -1.309 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.382 -10.197 -1.966 1.00 0.00 H new ATOM 0 HG SER A 18 -1.362 -10.473 0.342 1.00 0.00 H new ATOM 258 N ARG A 19 -4.850 -7.700 -1.727 1.00 0.00 N ATOM 259 CA ARG A 19 -6.257 -7.644 -2.087 1.00 0.00 C ATOM 260 C ARG A 19 -6.686 -6.224 -2.312 1.00 0.00 C ATOM 261 O ARG A 19 -6.432 -5.332 -1.502 1.00 0.00 O ATOM 262 CB ARG A 19 -7.125 -8.283 -1.002 1.00 0.00 C ATOM 263 CG ARG A 19 -7.458 -9.737 -1.269 1.00 0.00 C ATOM 264 CD ARG A 19 -8.223 -10.361 -0.118 1.00 0.00 C ATOM 265 NE ARG A 19 -9.490 -9.678 0.145 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.612 -10.303 0.498 1.00 0.00 C ATOM 267 NH1 ARG A 19 -10.658 -11.631 0.535 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.691 -9.596 0.796 1.00 0.00 N ATOM 0 H ARG A 19 -4.604 -7.136 -0.914 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.388 -8.206 -3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.610 -8.207 -0.045 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.052 -7.718 -0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.049 -9.813 -2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.537 -10.295 -1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.418 -11.410 -0.341 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.606 -10.336 0.781 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.516 -8.663 0.052 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.831 -12.177 0.292 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.520 -12.104 0.806 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.661 -8.577 0.755 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.553 -10.070 1.067 1.00 0.00 H new ATOM 282 N SER A 20 -7.326 -6.037 -3.437 1.00 0.00 N ATOM 283 CA SER A 20 -7.805 -4.757 -3.862 1.00 0.00 C ATOM 284 C SER A 20 -8.861 -4.216 -2.901 1.00 0.00 C ATOM 285 O SER A 20 -8.849 -3.038 -2.543 1.00 0.00 O ATOM 286 CB SER A 20 -8.365 -4.949 -5.256 1.00 0.00 C ATOM 287 OG SER A 20 -9.082 -6.168 -5.353 1.00 0.00 O ATOM 0 H SER A 20 -7.531 -6.790 -4.094 1.00 0.00 H new ATOM 0 HA SER A 20 -7.002 -4.020 -3.869 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.022 -4.116 -5.506 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.552 -4.942 -5.982 1.00 0.00 H new ATOM 0 HG SER A 20 -9.435 -6.268 -6.262 1.00 0.00 H new ATOM 293 N ASP A 21 -9.711 -5.114 -2.412 1.00 0.00 N ATOM 294 CA ASP A 21 -10.726 -4.768 -1.427 1.00 0.00 C ATOM 295 C ASP A 21 -10.077 -4.371 -0.103 1.00 0.00 C ATOM 296 O ASP A 21 -10.568 -3.491 0.602 1.00 0.00 O ATOM 297 CB ASP A 21 -11.683 -5.953 -1.233 1.00 0.00 C ATOM 298 CG ASP A 21 -12.014 -6.237 0.220 1.00 0.00 C ATOM 299 OD1 ASP A 21 -11.246 -6.976 0.874 1.00 0.00 O ATOM 300 OD2 ASP A 21 -13.057 -5.753 0.706 1.00 0.00 O ATOM 0 H ASP A 21 -9.715 -6.096 -2.687 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.296 -3.912 -1.789 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.608 -5.755 -1.775 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.239 -6.844 -1.676 1.00 0.00 H new ATOM 305 N HIS A 22 -8.919 -4.959 0.187 1.00 0.00 N ATOM 306 CA HIS A 22 -8.189 -4.619 1.402 1.00 0.00 C ATOM 307 C HIS A 22 -7.536 -3.252 1.265 1.00 0.00 C ATOM 308 O HIS A 22 -7.551 -2.453 2.203 1.00 0.00 O ATOM 309 CB HIS A 22 -7.136 -5.674 1.730 1.00 0.00 C ATOM 310 CG HIS A 22 -7.650 -6.732 2.652 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.786 -7.455 2.601 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.997 -7.133 3.792 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.807 -8.272 3.702 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.711 -8.058 4.404 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.471 -5.666 -0.397 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.905 -4.589 2.223 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.792 -6.138 0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.271 -5.190 2.184 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.501 -7.404 1.875 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.047 -6.750 4.134 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.590 -8.973 3.952 1.00 0.00 H new ATOM 323 N LEU A 23 -7.020 -2.967 0.075 1.00 0.00 N ATOM 324 CA LEU A 23 -6.439 -1.666 -0.218 1.00 0.00 C ATOM 325 C LEU A 23 -7.516 -0.593 -0.155 1.00 0.00 C ATOM 326 O LEU A 23 -7.313 0.467 0.433 1.00 0.00 O ATOM 327 CB LEU A 23 -5.779 -1.663 -1.601 1.00 0.00 C ATOM 328 CG LEU A 23 -5.308 -0.289 -2.073 1.00 0.00 C ATOM 329 CD1 LEU A 23 -4.031 0.104 -1.354 1.00 0.00 C ATOM 330 CD2 LEU A 23 -5.105 -0.277 -3.579 1.00 0.00 C ATOM 0 H LEU A 23 -6.993 -3.624 -0.705 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.673 -1.454 0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.925 -2.340 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.487 -2.061 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.079 0.443 -1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.706 1.085 -1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.214 0.140 -0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.254 -0.631 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.770 0.711 -3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.354 -1.018 -3.851 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.046 -0.515 -4.075 1.00 0.00 H new ATOM 342 N ALA A 24 -8.685 -0.911 -0.703 1.00 0.00 N ATOM 343 CA ALA A 24 -9.826 -0.006 -0.670 1.00 0.00 C ATOM 344 C ALA A 24 -10.268 0.254 0.767 1.00 0.00 C ATOM 345 O ALA A 24 -10.623 1.377 1.122 1.00 0.00 O ATOM 346 CB ALA A 24 -10.974 -0.578 -1.489 1.00 0.00 C ATOM 0 H ALA A 24 -8.866 -1.795 -1.178 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.526 0.946 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.821 0.107 -1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.653 -0.710 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.271 -1.542 -1.075 1.00 0.00 H new ATOM 352 N LEU A 25 -10.159 -0.773 1.606 1.00 0.00 N ATOM 353 CA LEU A 25 -10.500 -0.659 3.019 1.00 0.00 C ATOM 354 C LEU A 25 -9.521 0.257 3.747 1.00 0.00 C ATOM 355 O LEU A 25 -9.797 0.731 4.850 1.00 0.00 O ATOM 356 CB LEU A 25 -10.500 -2.042 3.676 1.00 0.00 C ATOM 357 CG LEU A 25 -11.840 -2.499 4.255 1.00 0.00 C ATOM 358 CD1 LEU A 25 -13.001 -1.940 3.445 1.00 0.00 C ATOM 359 CD2 LEU A 25 -11.900 -4.018 4.299 1.00 0.00 C ATOM 0 H LEU A 25 -9.835 -1.699 1.328 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.497 -0.225 3.091 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.175 -2.775 2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.759 -2.045 4.476 1.00 0.00 H new ATOM 0 HG LEU A 25 -11.925 -2.115 5.272 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.943 -2.279 3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.966 -0.851 3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.928 -2.289 2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.858 -4.332 4.713 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.793 -4.416 3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.092 -4.396 4.926 1.00 0.00 H new ATOM 371 N HIS A 26 -8.381 0.507 3.127 1.00 0.00 N ATOM 372 CA HIS A 26 -7.377 1.377 3.705 1.00 0.00 C ATOM 373 C HIS A 26 -7.458 2.768 3.084 1.00 0.00 C ATOM 374 O HIS A 26 -7.391 3.782 3.779 1.00 0.00 O ATOM 375 CB HIS A 26 -5.981 0.780 3.487 1.00 0.00 C ATOM 376 CG HIS A 26 -4.858 1.725 3.805 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.464 2.048 5.078 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.078 2.460 2.973 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.485 2.957 4.984 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.211 3.248 3.722 1.00 0.00 N ATOM 0 H HIS A 26 -8.129 0.117 2.219 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.562 1.465 4.776 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.878 -0.112 4.105 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.891 0.461 2.449 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.848 1.665 5.942 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.124 2.437 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.982 3.398 5.832 1.00 0.00 H new ATOM 388 N ARG A 27 -7.535 2.810 1.761 1.00 0.00 N ATOM 389 CA ARG A 27 -7.512 4.069 1.032 1.00 0.00 C ATOM 390 C ARG A 27 -8.844 4.802 1.122 1.00 0.00 C ATOM 391 O ARG A 27 -8.948 5.948 0.695 1.00 0.00 O ATOM 392 CB ARG A 27 -7.131 3.837 -0.431 1.00 0.00 C ATOM 393 CG ARG A 27 -5.789 3.147 -0.600 1.00 0.00 C ATOM 394 CD ARG A 27 -4.919 3.833 -1.644 1.00 0.00 C ATOM 395 NE ARG A 27 -5.435 5.144 -2.042 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.942 5.410 -3.248 1.00 0.00 C ATOM 397 NH1 ARG A 27 -6.047 4.448 -4.154 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.350 6.641 -3.535 1.00 0.00 N ATOM 0 H ARG A 27 -7.614 1.983 1.169 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.756 4.700 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.904 3.235 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.107 4.796 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.265 3.135 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.950 2.108 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.910 3.950 -1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.845 3.195 -2.524 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.405 5.899 -1.357 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.740 3.501 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.435 4.654 -5.075 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.275 7.379 -2.835 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.738 6.848 -4.455 1.00 0.00 H new ATOM 412 N LYS A 28 -9.830 4.185 1.761 1.00 0.00 N ATOM 413 CA LYS A 28 -11.105 4.847 1.988 1.00 0.00 C ATOM 414 C LYS A 28 -10.916 6.032 2.931 1.00 0.00 C ATOM 415 O LYS A 28 -11.516 7.088 2.744 1.00 0.00 O ATOM 416 CB LYS A 28 -12.146 3.869 2.546 1.00 0.00 C ATOM 417 CG LYS A 28 -11.836 3.355 3.940 1.00 0.00 C ATOM 418 CD LYS A 28 -13.110 3.074 4.725 1.00 0.00 C ATOM 419 CE LYS A 28 -13.158 3.869 6.020 1.00 0.00 C ATOM 420 NZ LYS A 28 -12.694 3.064 7.180 1.00 0.00 N ATOM 0 H LYS A 28 -9.771 3.235 2.128 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.478 5.214 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.118 4.361 2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.229 3.019 1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.242 2.444 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.232 4.089 4.474 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.977 3.322 4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.172 2.009 4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.536 4.759 5.923 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.178 4.210 6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.742 3.641 8.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.303 2.228 7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.712 2.759 7.021 1.00 0.00 H new ATOM 434 N ARG A 29 -9.967 5.894 3.854 1.00 0.00 N ATOM 435 CA ARG A 29 -9.606 6.977 4.756 1.00 0.00 C ATOM 436 C ARG A 29 -8.886 8.089 3.999 1.00 0.00 C ATOM 437 O ARG A 29 -8.837 9.235 4.446 1.00 0.00 O ATOM 438 CB ARG A 29 -8.725 6.448 5.893 1.00 0.00 C ATOM 439 CG ARG A 29 -7.235 6.466 5.587 1.00 0.00 C ATOM 440 CD ARG A 29 -6.441 7.099 6.715 1.00 0.00 C ATOM 441 NE ARG A 29 -6.436 8.559 6.645 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.871 9.353 7.625 1.00 0.00 C ATOM 443 NH1 ARG A 29 -7.366 8.831 8.748 1.00 0.00 N ATOM 444 NH2 ARG A 29 -6.794 10.669 7.486 1.00 0.00 N ATOM 0 H ARG A 29 -9.433 5.036 3.995 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.520 7.390 5.184 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.908 7.044 6.787 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.025 5.426 6.124 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.885 5.447 5.422 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.059 7.017 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.861 6.786 7.671 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.415 6.733 6.682 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.079 8.997 5.796 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.414 7.819 8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.697 9.444 9.493 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.404 11.070 6.633 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.125 11.281 8.232 1.00 0.00 H new ATOM 458 N HIS A 30 -8.365 7.743 2.828 1.00 0.00 N ATOM 459 CA HIS A 30 -7.691 8.701 1.965 1.00 0.00 C ATOM 460 C HIS A 30 -8.696 9.331 1.012 1.00 0.00 C ATOM 461 O HIS A 30 -8.423 10.345 0.374 1.00 0.00 O ATOM 462 CB HIS A 30 -6.575 8.011 1.173 1.00 0.00 C ATOM 463 CG HIS A 30 -5.480 7.447 2.026 1.00 0.00 C ATOM 464 ND1 HIS A 30 -4.942 8.102 3.105 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.824 6.257 1.946 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.005 7.307 3.641 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.892 6.175 2.976 1.00 0.00 N ATOM 0 H HIS A 30 -8.398 6.795 2.453 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.247 9.481 2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.009 7.207 0.579 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.144 8.727 0.473 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.999 5.496 1.200 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.416 7.562 4.510 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.256 5.402 3.174 1.00 0.00 H new