USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 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 -166:sc= 1.62 USER MOD Set 1.2: A 13 CYS SG : rot 115:sc= 0.316 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.475 K(o=1.2,f=-0.69) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.2 K(o=1.2,f=-1.9!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.19 K(o=1.2,f=-0.0091) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.584 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0547 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.533 F(o=-1.7!,f=0.53) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.089 -4.988 -3.303 1.00 0.00 N ATOM 62 CA LYS A 6 1.957 -5.806 -3.704 1.00 0.00 C ATOM 63 C LYS A 6 1.233 -5.149 -4.869 1.00 0.00 C ATOM 64 O LYS A 6 1.461 -3.976 -5.157 1.00 0.00 O ATOM 65 CB LYS A 6 1.015 -6.005 -2.518 1.00 0.00 C ATOM 66 CG LYS A 6 1.349 -7.234 -1.687 1.00 0.00 C ATOM 67 CD LYS A 6 1.703 -6.868 -0.255 1.00 0.00 C ATOM 68 CE LYS A 6 1.026 -7.799 0.739 1.00 0.00 C ATOM 69 NZ LYS A 6 1.967 -8.297 1.773 1.00 0.00 N ATOM 0 HA LYS A 6 2.312 -6.784 -4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.053 -5.122 -1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.008 -6.090 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.498 -7.916 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.184 -7.765 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.784 -6.915 -0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.402 -5.839 -0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.202 -7.274 1.223 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.595 -8.646 0.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.461 -8.927 2.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.740 -8.821 1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.360 -7.492 2.301 1.00 0.00 H new ATOM 83 N PRO A 7 0.417 -5.922 -5.603 1.00 0.00 N ATOM 84 CA PRO A 7 -0.300 -5.435 -6.793 1.00 0.00 C ATOM 85 C PRO A 7 -1.235 -4.267 -6.477 1.00 0.00 C ATOM 86 O PRO A 7 -1.684 -3.549 -7.375 1.00 0.00 O ATOM 87 CB PRO A 7 -1.097 -6.660 -7.266 1.00 0.00 C ATOM 88 CG PRO A 7 -1.074 -7.620 -6.122 1.00 0.00 C ATOM 89 CD PRO A 7 0.191 -7.354 -5.376 1.00 0.00 C ATOM 0 HA PRO A 7 0.385 -5.047 -7.546 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.119 -6.386 -7.527 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.648 -7.100 -8.156 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.942 -7.478 -5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.106 -8.650 -6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.089 -7.583 -4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.016 -7.957 -5.754 1.00 0.00 H new ATOM 97 N PHE A 8 -1.469 -4.054 -5.192 1.00 0.00 N ATOM 98 CA PHE A 8 -2.265 -2.942 -4.717 1.00 0.00 C ATOM 99 C PHE A 8 -1.488 -2.194 -3.638 1.00 0.00 C ATOM 100 O PHE A 8 -1.115 -2.775 -2.617 1.00 0.00 O ATOM 101 CB PHE A 8 -3.598 -3.447 -4.163 1.00 0.00 C ATOM 102 CG PHE A 8 -4.289 -4.433 -5.064 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.138 -3.996 -6.065 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.093 -5.795 -4.905 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.778 -4.898 -6.893 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.731 -6.700 -5.729 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.575 -6.251 -6.724 1.00 0.00 C ATOM 0 H PHE A 8 -1.109 -4.652 -4.449 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.474 -2.264 -5.544 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.426 -3.913 -3.193 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.258 -2.596 -3.995 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.302 -2.937 -6.201 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.434 -6.153 -4.128 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.437 -4.543 -7.672 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.570 -7.759 -5.595 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.075 -6.958 -7.369 1.00 0.00 H new ATOM 117 N GLN A 9 -1.114 -0.960 -3.932 1.00 0.00 N ATOM 118 CA GLN A 9 -0.250 -0.203 -3.048 1.00 0.00 C ATOM 119 C GLN A 9 -0.847 1.164 -2.725 1.00 0.00 C ATOM 120 O GLN A 9 -1.355 1.859 -3.610 1.00 0.00 O ATOM 121 CB GLN A 9 1.129 -0.057 -3.697 1.00 0.00 C ATOM 122 CG GLN A 9 1.842 1.226 -3.336 1.00 0.00 C ATOM 123 CD GLN A 9 3.140 0.984 -2.599 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.225 1.136 -3.161 1.00 0.00 O ATOM 125 NE2 GLN A 9 3.037 0.605 -1.338 1.00 0.00 N ATOM 0 H GLN A 9 -1.396 -0.463 -4.777 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.151 -0.741 -2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.750 -0.902 -3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.017 -0.107 -4.780 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.045 1.792 -4.245 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.187 1.840 -2.718 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.117 0.492 -0.913 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.878 0.426 -0.789 1.00 0.00 H new ATOM 134 N CYS A 10 -0.706 1.576 -1.469 1.00 0.00 N ATOM 135 CA CYS A 10 -1.110 2.904 -1.050 1.00 0.00 C ATOM 136 C CYS A 10 0.012 3.898 -1.350 1.00 0.00 C ATOM 137 O CYS A 10 1.159 3.696 -0.942 1.00 0.00 O ATOM 138 CB CYS A 10 -1.431 2.935 0.452 1.00 0.00 C ATOM 139 SG CYS A 10 -1.283 4.605 1.177 1.00 0.00 S ATOM 0 H CYS A 10 -0.312 1.002 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.009 3.179 -1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.444 2.565 0.609 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.758 2.256 0.976 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.279 4.516 2.474 1.00 0.00 H new ATOM 144 N PRO A 11 -0.303 4.989 -2.054 1.00 0.00 N ATOM 145 CA PRO A 11 0.666 6.020 -2.385 1.00 0.00 C ATOM 146 C PRO A 11 0.750 7.107 -1.315 1.00 0.00 C ATOM 147 O PRO A 11 1.401 8.134 -1.511 1.00 0.00 O ATOM 148 CB PRO A 11 0.105 6.581 -3.683 1.00 0.00 C ATOM 149 CG PRO A 11 -1.378 6.455 -3.540 1.00 0.00 C ATOM 150 CD PRO A 11 -1.635 5.305 -2.596 1.00 0.00 C ATOM 0 HA PRO A 11 1.683 5.635 -2.463 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.402 7.620 -3.827 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.469 6.023 -4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.807 7.378 -3.150 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.844 6.271 -4.508 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.332 5.584 -1.806 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.068 4.450 -3.116 1.00 0.00 H new ATOM 158 N ASP A 12 0.053 6.898 -0.201 1.00 0.00 N ATOM 159 CA ASP A 12 0.021 7.888 0.870 1.00 0.00 C ATOM 160 C ASP A 12 0.851 7.446 2.076 1.00 0.00 C ATOM 161 O ASP A 12 1.629 8.231 2.617 1.00 0.00 O ATOM 162 CB ASP A 12 -1.423 8.175 1.298 1.00 0.00 C ATOM 163 CG ASP A 12 -1.528 9.434 2.135 1.00 0.00 C ATOM 164 OD1 ASP A 12 -1.006 10.484 1.702 1.00 0.00 O ATOM 165 OD2 ASP A 12 -2.127 9.383 3.231 1.00 0.00 O ATOM 0 H ASP A 12 -0.494 6.057 -0.018 1.00 0.00 H new ATOM 0 HA ASP A 12 0.464 8.804 0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.050 8.275 0.412 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.807 7.328 1.867 1.00 0.00 H new ATOM 170 N CYS A 13 0.703 6.187 2.483 1.00 0.00 N ATOM 171 CA CYS A 13 1.469 5.655 3.611 1.00 0.00 C ATOM 172 C CYS A 13 2.497 4.633 3.145 1.00 0.00 C ATOM 173 O CYS A 13 3.264 4.111 3.955 1.00 0.00 O ATOM 174 CB CYS A 13 0.551 4.995 4.645 1.00 0.00 C ATOM 175 SG CYS A 13 -1.100 5.739 4.793 1.00 0.00 S ATOM 0 H CYS A 13 0.064 5.519 2.052 1.00 0.00 H new ATOM 0 HA CYS A 13 1.981 6.500 4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.437 3.942 4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.039 5.034 5.619 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.998 4.883 4.405 1.00 0.00 H new ATOM 180 N ASP A 14 2.429 4.280 1.866 1.00 0.00 N ATOM 181 CA ASP A 14 3.279 3.235 1.294 1.00 0.00 C ATOM 182 C ASP A 14 2.859 1.870 1.827 1.00 0.00 C ATOM 183 O ASP A 14 3.693 0.999 2.076 1.00 0.00 O ATOM 184 CB ASP A 14 4.762 3.492 1.585 1.00 0.00 C ATOM 185 CG ASP A 14 5.651 3.159 0.406 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.647 3.926 -0.578 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.361 2.134 0.457 1.00 0.00 O ATOM 0 H ASP A 14 1.787 4.706 1.197 1.00 0.00 H new ATOM 0 HA ASP A 14 3.150 3.251 0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.900 4.539 1.855 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.068 2.898 2.446 1.00 0.00 H new ATOM 192 N TRP A 15 1.552 1.682 1.963 1.00 0.00 N ATOM 193 CA TRP A 15 0.997 0.404 2.392 1.00 0.00 C ATOM 194 C TRP A 15 0.862 -0.524 1.192 1.00 0.00 C ATOM 195 O TRP A 15 0.742 -0.059 0.059 1.00 0.00 O ATOM 196 CB TRP A 15 -0.374 0.607 3.041 1.00 0.00 C ATOM 197 CG TRP A 15 -0.339 0.615 4.538 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.254 1.710 5.341 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.406 -0.519 5.409 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.264 1.330 6.661 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.357 -0.034 6.730 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.507 -1.897 5.204 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.400 -0.877 7.835 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.550 -2.732 6.302 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.499 -2.219 7.604 1.00 0.00 C ATOM 0 H TRP A 15 0.853 2.403 1.781 1.00 0.00 H new ATOM 0 HA TRP A 15 1.670 -0.041 3.125 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.795 1.550 2.692 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.045 -0.185 2.707 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.188 2.730 4.991 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.211 1.962 7.460 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.551 -2.302 4.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.357 -0.484 8.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.624 -3.799 6.155 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.539 -2.899 8.442 1.00 0.00 H new ATOM 216 N SER A 16 0.904 -1.821 1.427 1.00 0.00 N ATOM 217 CA SER A 16 0.809 -2.783 0.345 1.00 0.00 C ATOM 218 C SER A 16 -0.174 -3.893 0.687 1.00 0.00 C ATOM 219 O SER A 16 -0.182 -4.409 1.806 1.00 0.00 O ATOM 220 CB SER A 16 2.188 -3.364 0.045 1.00 0.00 C ATOM 221 OG SER A 16 3.208 -2.613 0.689 1.00 0.00 O ATOM 0 H SER A 16 1.003 -2.233 2.355 1.00 0.00 H new ATOM 0 HA SER A 16 0.439 -2.270 -0.543 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.230 -4.401 0.378 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.359 -3.368 -1.032 1.00 0.00 H new ATOM 0 HG SER A 16 4.082 -3.005 0.483 1.00 0.00 H new ATOM 227 N PHE A 17 -1.050 -4.197 -0.258 1.00 0.00 N ATOM 228 CA PHE A 17 -2.093 -5.189 -0.056 1.00 0.00 C ATOM 229 C PHE A 17 -2.183 -6.118 -1.257 1.00 0.00 C ATOM 230 O PHE A 17 -2.114 -5.670 -2.401 1.00 0.00 O ATOM 231 CB PHE A 17 -3.444 -4.503 0.159 1.00 0.00 C ATOM 232 CG PHE A 17 -3.439 -3.493 1.269 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.116 -2.168 1.017 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.752 -3.870 2.564 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.105 -1.239 2.037 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.743 -2.944 3.588 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.419 -1.629 3.325 1.00 0.00 C ATOM 0 H PHE A 17 -1.058 -3.765 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.841 -5.773 0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.743 -4.011 -0.767 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.196 -5.262 0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.870 -1.860 0.011 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.006 -4.898 2.775 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.852 -0.210 1.829 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.989 -3.249 4.594 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.411 -0.904 4.126 1.00 0.00 H new ATOM 247 N SER A 18 -2.365 -7.403 -1.002 1.00 0.00 N ATOM 248 CA SER A 18 -2.519 -8.370 -2.074 1.00 0.00 C ATOM 249 C SER A 18 -3.973 -8.415 -2.544 1.00 0.00 C ATOM 250 O SER A 18 -4.303 -9.066 -3.534 1.00 0.00 O ATOM 251 CB SER A 18 -2.074 -9.753 -1.605 1.00 0.00 C ATOM 252 OG SER A 18 -1.381 -9.681 -0.368 1.00 0.00 O ATOM 0 H SER A 18 -2.410 -7.800 -0.063 1.00 0.00 H new ATOM 0 HA SER A 18 -1.891 -8.065 -2.911 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.944 -10.401 -1.499 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.430 -10.205 -2.359 1.00 0.00 H new ATOM 0 HG SER A 18 -1.110 -10.581 -0.092 1.00 0.00 H new ATOM 258 N ARG A 19 -4.835 -7.713 -1.818 1.00 0.00 N ATOM 259 CA ARG A 19 -6.251 -7.641 -2.145 1.00 0.00 C ATOM 260 C ARG A 19 -6.675 -6.211 -2.332 1.00 0.00 C ATOM 261 O ARG A 19 -6.429 -5.342 -1.493 1.00 0.00 O ATOM 262 CB ARG A 19 -7.100 -8.293 -1.051 1.00 0.00 C ATOM 263 CG ARG A 19 -7.181 -9.805 -1.152 1.00 0.00 C ATOM 264 CD ARG A 19 -8.211 -10.378 -0.189 1.00 0.00 C ATOM 265 NE ARG A 19 -9.550 -9.834 -0.410 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.378 -10.258 -1.366 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.998 -11.209 -2.212 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.591 -9.732 -1.474 1.00 0.00 N ATOM 0 H ARG A 19 -4.572 -7.180 -0.989 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.407 -8.185 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.688 -8.026 -0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.108 -7.882 -1.094 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.439 -10.088 -2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.203 -10.237 -0.939 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.241 -11.462 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.902 -10.168 0.835 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.870 -9.085 0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.068 -11.620 -2.133 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.636 -11.528 -2.941 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.890 -9.003 -0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.224 -10.056 -2.205 1.00 0.00 H new ATOM 282 N SER A 20 -7.345 -6.000 -3.434 1.00 0.00 N ATOM 283 CA SER A 20 -7.870 -4.720 -3.798 1.00 0.00 C ATOM 284 C SER A 20 -8.895 -4.242 -2.772 1.00 0.00 C ATOM 285 O SER A 20 -8.925 -3.068 -2.411 1.00 0.00 O ATOM 286 CB SER A 20 -8.481 -4.874 -5.173 1.00 0.00 C ATOM 287 OG SER A 20 -9.269 -6.050 -5.263 1.00 0.00 O ATOM 0 H SER A 20 -7.543 -6.733 -4.116 1.00 0.00 H new ATOM 0 HA SER A 20 -7.086 -3.963 -3.817 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.097 -4.004 -5.398 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.690 -4.907 -5.922 1.00 0.00 H new ATOM 0 HG SER A 20 -9.651 -6.120 -6.163 1.00 0.00 H new ATOM 293 N ASP A 21 -9.650 -5.189 -2.226 1.00 0.00 N ATOM 294 CA ASP A 21 -10.622 -4.911 -1.179 1.00 0.00 C ATOM 295 C ASP A 21 -9.934 -4.436 0.095 1.00 0.00 C ATOM 296 O ASP A 21 -10.450 -3.576 0.805 1.00 0.00 O ATOM 297 CB ASP A 21 -11.455 -6.175 -0.913 1.00 0.00 C ATOM 298 CG ASP A 21 -11.534 -6.569 0.551 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.378 -6.017 1.292 1.00 0.00 O ATOM 300 OD2 ASP A 21 -10.761 -7.458 0.961 1.00 0.00 O ATOM 0 H ASP A 21 -9.604 -6.171 -2.498 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.282 -4.109 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.465 -6.017 -1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.029 -7.004 -1.479 1.00 0.00 H new ATOM 305 N HIS A 22 -8.732 -4.939 0.336 1.00 0.00 N ATOM 306 CA HIS A 22 -7.964 -4.527 1.501 1.00 0.00 C ATOM 307 C HIS A 22 -7.385 -3.138 1.285 1.00 0.00 C ATOM 308 O HIS A 22 -7.412 -2.297 2.185 1.00 0.00 O ATOM 309 CB HIS A 22 -6.845 -5.523 1.794 1.00 0.00 C ATOM 310 CG HIS A 22 -7.254 -6.606 2.741 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.396 -7.325 2.810 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.459 -7.053 3.775 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.273 -8.181 3.874 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.096 -7.997 4.439 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.270 -5.629 -0.256 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.634 -4.502 2.360 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.514 -5.973 0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.991 -4.988 2.210 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.200 -7.246 2.187 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.469 -6.687 4.005 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.020 -8.891 4.197 1.00 0.00 H new ATOM 323 N LEU A 23 -6.925 -2.877 0.065 1.00 0.00 N ATOM 324 CA LEU A 23 -6.410 -1.563 -0.285 1.00 0.00 C ATOM 325 C LEU A 23 -7.527 -0.535 -0.237 1.00 0.00 C ATOM 326 O LEU A 23 -7.371 0.527 0.352 1.00 0.00 O ATOM 327 CB LEU A 23 -5.768 -1.566 -1.676 1.00 0.00 C ATOM 328 CG LEU A 23 -5.219 -0.209 -2.124 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.989 0.159 -1.312 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.897 -0.225 -3.609 1.00 0.00 C ATOM 0 H LEU A 23 -6.899 -3.558 -0.694 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.642 -1.301 0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.956 -2.294 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.507 -1.903 -2.403 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.985 0.547 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.611 1.126 -1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.253 0.214 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.219 -0.599 -1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.508 0.749 -3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.149 -0.992 -3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.802 -0.443 -4.175 1.00 0.00 H new ATOM 342 N ALA A 24 -8.669 -0.880 -0.819 1.00 0.00 N ATOM 343 CA ALA A 24 -9.823 0.006 -0.830 1.00 0.00 C ATOM 344 C ALA A 24 -10.328 0.269 0.587 1.00 0.00 C ATOM 345 O ALA A 24 -10.812 1.362 0.892 1.00 0.00 O ATOM 346 CB ALA A 24 -10.930 -0.585 -1.689 1.00 0.00 C ATOM 0 H ALA A 24 -8.819 -1.772 -1.291 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.516 0.960 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.788 0.087 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.569 -0.714 -2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.227 -1.553 -1.285 1.00 0.00 H new ATOM 352 N LEU A 25 -10.155 -0.718 1.462 1.00 0.00 N ATOM 353 CA LEU A 25 -10.538 -0.579 2.863 1.00 0.00 C ATOM 354 C LEU A 25 -9.604 0.392 3.572 1.00 0.00 C ATOM 355 O LEU A 25 -10.036 1.212 4.380 1.00 0.00 O ATOM 356 CB LEU A 25 -10.497 -1.937 3.567 1.00 0.00 C ATOM 357 CG LEU A 25 -11.827 -2.404 4.162 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.801 -3.903 4.405 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.121 -1.660 5.457 1.00 0.00 C ATOM 0 H LEU A 25 -9.751 -1.624 1.224 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.556 -0.190 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.153 -2.687 2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.756 -1.892 4.365 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.621 -2.183 3.449 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.754 -4.220 4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.633 -4.422 3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.997 -4.145 5.100 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.071 -2.004 5.867 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.324 -1.852 6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.179 -0.590 5.257 1.00 0.00 H new ATOM 371 N HIS A 26 -8.323 0.296 3.254 1.00 0.00 N ATOM 372 CA HIS A 26 -7.318 1.163 3.846 1.00 0.00 C ATOM 373 C HIS A 26 -7.402 2.567 3.244 1.00 0.00 C ATOM 374 O HIS A 26 -7.173 3.568 3.920 1.00 0.00 O ATOM 375 CB HIS A 26 -5.920 0.563 3.620 1.00 0.00 C ATOM 376 CG HIS A 26 -4.791 1.509 3.901 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.361 1.828 5.161 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.047 2.254 3.050 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.403 2.753 5.042 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.172 3.056 3.772 1.00 0.00 N ATOM 0 H HIS A 26 -7.953 -0.379 2.584 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.502 1.241 4.918 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.808 -0.317 4.254 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.846 0.223 2.587 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.709 1.431 6.034 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.122 2.229 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.882 3.198 5.877 1.00 0.00 H new ATOM 388 N ARG A 27 -7.678 2.624 1.951 1.00 0.00 N ATOM 389 CA ARG A 27 -7.700 3.883 1.223 1.00 0.00 C ATOM 390 C ARG A 27 -9.053 4.575 1.334 1.00 0.00 C ATOM 391 O ARG A 27 -9.295 5.583 0.671 1.00 0.00 O ATOM 392 CB ARG A 27 -7.345 3.642 -0.245 1.00 0.00 C ATOM 393 CG ARG A 27 -5.900 3.211 -0.452 1.00 0.00 C ATOM 394 CD ARG A 27 -5.154 4.106 -1.433 1.00 0.00 C ATOM 395 NE ARG A 27 -5.758 5.438 -1.564 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.646 6.206 -2.653 1.00 0.00 C ATOM 397 NH1 ARG A 27 -4.941 5.788 -3.694 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.249 7.393 -2.701 1.00 0.00 N ATOM 0 H ARG A 27 -7.892 1.806 1.380 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.957 4.543 1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.007 2.877 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.529 4.555 -0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.382 3.219 0.507 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.880 2.184 -0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.120 4.212 -1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.131 3.625 -2.411 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.296 5.800 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.482 4.878 -3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.858 6.376 -4.523 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.798 7.719 -1.906 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.161 7.976 -3.533 1.00 0.00 H new ATOM 412 N LYS A 28 -9.904 4.083 2.225 1.00 0.00 N ATOM 413 CA LYS A 28 -11.195 4.711 2.464 1.00 0.00 C ATOM 414 C LYS A 28 -10.998 6.070 3.133 1.00 0.00 C ATOM 415 O LYS A 28 -11.742 7.014 2.876 1.00 0.00 O ATOM 416 CB LYS A 28 -12.093 3.804 3.317 1.00 0.00 C ATOM 417 CG LYS A 28 -11.757 3.809 4.801 1.00 0.00 C ATOM 418 CD LYS A 28 -12.988 3.539 5.648 1.00 0.00 C ATOM 419 CE LYS A 28 -12.702 2.525 6.742 1.00 0.00 C ATOM 420 NZ LYS A 28 -12.678 3.156 8.083 1.00 0.00 N ATOM 0 H LYS A 28 -9.724 3.254 2.792 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.693 4.864 1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.130 4.115 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.019 2.783 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.999 3.053 5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.329 4.773 5.076 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.334 4.471 6.096 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.794 3.172 5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.462 1.744 6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.743 2.043 6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.480 2.433 8.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.936 3.884 8.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.601 3.594 8.277 1.00 0.00 H new ATOM 434 N ARG A 29 -9.911 6.193 3.889 1.00 0.00 N ATOM 435 CA ARG A 29 -9.543 7.453 4.509 1.00 0.00 C ATOM 436 C ARG A 29 -8.573 8.219 3.615 1.00 0.00 C ATOM 437 O ARG A 29 -7.883 9.134 4.058 1.00 0.00 O ATOM 438 CB ARG A 29 -8.919 7.222 5.886 1.00 0.00 C ATOM 439 CG ARG A 29 -8.049 5.976 5.975 1.00 0.00 C ATOM 440 CD ARG A 29 -6.760 6.250 6.734 1.00 0.00 C ATOM 441 NE ARG A 29 -7.006 6.818 8.059 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.042 7.241 8.881 1.00 0.00 C ATOM 443 NH1 ARG A 29 -4.768 7.117 8.533 1.00 0.00 N ATOM 444 NH2 ARG A 29 -6.352 7.769 10.058 1.00 0.00 N ATOM 0 H ARG A 29 -9.268 5.426 4.086 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.449 8.045 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.317 8.091 6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.716 7.149 6.626 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.603 5.179 6.472 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.813 5.623 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.198 5.322 6.838 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.140 6.936 6.157 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.973 6.896 8.375 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.523 6.698 7.636 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.034 7.441 9.162 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.329 7.853 10.338 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.613 8.091 10.683 1.00 0.00 H new ATOM 458 N HIS A 30 -8.540 7.839 2.348 1.00 0.00 N ATOM 459 CA HIS A 30 -7.695 8.503 1.363 1.00 0.00 C ATOM 460 C HIS A 30 -8.557 9.005 0.218 1.00 0.00 C ATOM 461 O HIS A 30 -8.147 8.987 -0.942 1.00 0.00 O ATOM 462 CB HIS A 30 -6.633 7.548 0.812 1.00 0.00 C ATOM 463 CG HIS A 30 -5.638 7.048 1.816 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.281 7.717 2.962 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.901 5.910 1.806 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.356 6.979 3.596 1.00 0.00 C ATOM 467 NE2 HIS A 30 -4.087 5.869 2.932 1.00 0.00 N ATOM 0 H HIS A 30 -9.093 7.068 1.973 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.190 9.337 1.851 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.136 6.690 0.365 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.094 8.054 0.011 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.940 5.150 1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.891 7.257 4.530 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.424 5.138 3.190 1.00 0.00 H new