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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= -0.223 USER MOD Set 2.1: A 10 CYS SG : rot 120:sc= -2.02! USER MOD Set 2.2: A 15 CYS SG : rot -128:sc= -3.57! USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.157 K(o=-7.5,f=-10) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -1.76! K(o=-7.5!,f=-9.2) USER MOD Single : A 9 GLN : amide:sc= 1.85 K(o=1.9,f=-0.064) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0229 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.122 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.528 F(o=-1.2,f=-0.53) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.139 -3.890 -0.714 1.00 0.00 N ATOM 62 CA LYS A 6 4.889 -4.631 -0.763 1.00 0.00 C ATOM 63 C LYS A 6 4.264 -4.499 -2.141 1.00 0.00 C ATOM 64 O LYS A 6 4.489 -3.507 -2.835 1.00 0.00 O ATOM 65 CB LYS A 6 3.925 -4.113 0.310 1.00 0.00 C ATOM 66 CG LYS A 6 4.365 -4.434 1.733 1.00 0.00 C ATOM 67 CD LYS A 6 4.223 -5.915 2.042 1.00 0.00 C ATOM 68 CE LYS A 6 4.197 -6.172 3.539 1.00 0.00 C ATOM 69 NZ LYS A 6 4.653 -7.547 3.873 1.00 0.00 N ATOM 0 HA LYS A 6 5.093 -5.684 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.824 -3.033 0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.938 -4.543 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.403 -4.131 1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.768 -3.856 2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.307 -6.296 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.051 -6.463 1.592 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.834 -5.446 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.185 -6.024 3.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.621 -7.683 4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.030 -8.241 3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.628 -7.681 3.537 1.00 0.00 H new ATOM 83 N PRO A 7 3.444 -5.475 -2.549 1.00 0.00 N ATOM 84 CA PRO A 7 2.774 -5.428 -3.841 1.00 0.00 C ATOM 85 C PRO A 7 1.651 -4.403 -3.831 1.00 0.00 C ATOM 86 O PRO A 7 1.360 -3.759 -4.839 1.00 0.00 O ATOM 87 CB PRO A 7 2.226 -6.845 -4.011 1.00 0.00 C ATOM 88 CG PRO A 7 2.042 -7.364 -2.625 1.00 0.00 C ATOM 89 CD PRO A 7 3.056 -6.660 -1.760 1.00 0.00 C ATOM 0 HA PRO A 7 3.436 -5.132 -4.655 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.283 -6.839 -4.557 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.918 -7.469 -4.576 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.030 -7.170 -2.270 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.189 -8.444 -2.593 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.630 -6.376 -0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.914 -7.299 -1.552 1.00 0.00 H new ATOM 97 N PHE A 8 1.077 -4.207 -2.656 1.00 0.00 N ATOM 98 CA PHE A 8 0.008 -3.244 -2.467 1.00 0.00 C ATOM 99 C PHE A 8 0.579 -1.948 -1.911 1.00 0.00 C ATOM 100 O PHE A 8 0.217 -1.513 -0.819 1.00 0.00 O ATOM 101 CB PHE A 8 -1.050 -3.794 -1.505 1.00 0.00 C ATOM 102 CG PHE A 8 -1.703 -5.089 -1.917 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.237 -5.835 -2.987 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.784 -5.567 -1.203 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.840 -7.025 -3.338 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.393 -6.757 -1.546 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.920 -7.488 -2.616 1.00 0.00 C ATOM 0 H PHE A 8 1.339 -4.710 -1.808 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.463 -3.053 -3.431 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.587 -3.937 -0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.828 -3.040 -1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.390 -5.480 -3.555 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.159 -5.001 -0.363 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.467 -7.593 -4.177 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.239 -7.115 -0.978 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.394 -8.420 -2.887 1.00 0.00 H new ATOM 117 N GLN A 9 1.540 -1.387 -2.623 1.00 0.00 N ATOM 118 CA GLN A 9 2.212 -0.180 -2.178 1.00 0.00 C ATOM 119 C GLN A 9 1.313 1.036 -2.390 1.00 0.00 C ATOM 120 O GLN A 9 0.688 1.188 -3.445 1.00 0.00 O ATOM 121 CB GLN A 9 3.540 -0.017 -2.928 1.00 0.00 C ATOM 122 CG GLN A 9 3.915 1.421 -3.251 1.00 0.00 C ATOM 123 CD GLN A 9 5.101 1.912 -2.450 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.187 1.339 -2.508 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.900 2.974 -1.692 1.00 0.00 N ATOM 0 H GLN A 9 1.874 -1.750 -3.516 1.00 0.00 H new ATOM 0 HA GLN A 9 2.424 -0.261 -1.112 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.336 -0.460 -2.330 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.488 -0.582 -3.858 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.142 1.502 -4.314 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.059 2.067 -3.057 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.983 3.420 -1.672 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.662 3.348 -1.126 1.00 0.00 H new ATOM 134 N CYS A 10 1.297 1.922 -1.408 1.00 0.00 N ATOM 135 CA CYS A 10 0.548 3.158 -1.508 1.00 0.00 C ATOM 136 C CYS A 10 1.357 4.185 -2.291 1.00 0.00 C ATOM 137 O CYS A 10 2.537 4.409 -2.009 1.00 0.00 O ATOM 138 CB CYS A 10 0.208 3.699 -0.116 1.00 0.00 C ATOM 139 SG CYS A 10 -0.423 5.404 -0.131 1.00 0.00 S ATOM 0 H CYS A 10 1.799 1.804 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.387 2.961 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.536 3.049 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.100 3.656 0.509 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.620 5.428 0.375 1.00 0.00 H new ATOM 144 N THR A 11 0.737 4.773 -3.299 1.00 0.00 N ATOM 145 CA THR A 11 1.417 5.722 -4.164 1.00 0.00 C ATOM 146 C THR A 11 1.269 7.157 -3.666 1.00 0.00 C ATOM 147 O THR A 11 1.257 8.100 -4.459 1.00 0.00 O ATOM 148 CB THR A 11 0.880 5.625 -5.600 1.00 0.00 C ATOM 149 OG1 THR A 11 0.031 4.473 -5.722 1.00 0.00 O ATOM 150 CG2 THR A 11 2.023 5.532 -6.597 1.00 0.00 C ATOM 0 H THR A 11 -0.241 4.609 -3.540 1.00 0.00 H new ATOM 0 HA THR A 11 2.476 5.463 -4.149 1.00 0.00 H new ATOM 0 HB THR A 11 0.305 6.525 -5.818 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.311 4.415 -6.638 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.620 5.464 -7.607 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.650 6.420 -6.515 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.620 4.645 -6.384 1.00 0.00 H new ATOM 158 N TRP A 12 1.201 7.332 -2.355 1.00 0.00 N ATOM 159 CA TRP A 12 1.136 8.669 -1.784 1.00 0.00 C ATOM 160 C TRP A 12 2.546 9.182 -1.497 1.00 0.00 C ATOM 161 O TRP A 12 3.370 8.451 -0.958 1.00 0.00 O ATOM 162 CB TRP A 12 0.296 8.675 -0.507 1.00 0.00 C ATOM 163 CG TRP A 12 -0.520 9.915 -0.350 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.221 11.001 0.418 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.776 10.200 -0.976 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.205 11.949 0.299 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.174 11.480 -0.550 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.598 9.498 -1.859 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.361 12.071 -0.973 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.777 10.082 -2.277 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.149 11.359 -1.837 1.00 0.00 C ATOM 0 H TRP A 12 1.189 6.574 -1.673 1.00 0.00 H new ATOM 0 HA TRP A 12 0.658 9.331 -2.506 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.366 7.809 -0.511 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.955 8.569 0.355 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.663 11.100 1.031 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.214 12.856 0.766 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.317 8.516 -2.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.650 13.054 -0.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.424 9.545 -2.955 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.076 11.790 -2.186 1.00 0.00 H new ATOM 182 N PRO A 13 2.872 10.401 -1.960 1.00 0.00 N ATOM 183 CA PRO A 13 4.228 10.960 -1.845 1.00 0.00 C ATOM 184 C PRO A 13 4.694 11.119 -0.398 1.00 0.00 C ATOM 185 O PRO A 13 5.735 10.580 -0.010 1.00 0.00 O ATOM 186 CB PRO A 13 4.112 12.331 -2.522 1.00 0.00 C ATOM 187 CG PRO A 13 2.934 12.214 -3.425 1.00 0.00 C ATOM 188 CD PRO A 13 1.981 11.280 -2.736 1.00 0.00 C ATOM 0 HA PRO A 13 4.967 10.301 -2.301 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.969 13.124 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.016 12.573 -3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.473 13.187 -3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.226 11.825 -4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.285 11.818 -2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.382 10.716 -3.451 1.00 0.00 H new ATOM 196 N ASP A 14 3.945 11.886 0.384 1.00 0.00 N ATOM 197 CA ASP A 14 4.304 12.148 1.775 1.00 0.00 C ATOM 198 C ASP A 14 4.150 10.887 2.620 1.00 0.00 C ATOM 199 O ASP A 14 4.918 10.649 3.552 1.00 0.00 O ATOM 200 CB ASP A 14 3.428 13.272 2.342 1.00 0.00 C ATOM 201 CG ASP A 14 3.422 13.313 3.858 1.00 0.00 C ATOM 202 OD1 ASP A 14 4.434 13.749 4.450 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.401 12.922 4.465 1.00 0.00 O ATOM 0 H ASP A 14 3.083 12.339 0.079 1.00 0.00 H new ATOM 0 HA ASP A 14 5.348 12.459 1.808 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.783 14.229 1.960 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.406 13.145 1.984 1.00 0.00 H new ATOM 208 N CYS A 15 3.156 10.085 2.283 1.00 0.00 N ATOM 209 CA CYS A 15 2.877 8.864 3.014 1.00 0.00 C ATOM 210 C CYS A 15 3.888 7.772 2.665 1.00 0.00 C ATOM 211 O CYS A 15 4.756 7.438 3.474 1.00 0.00 O ATOM 212 CB CYS A 15 1.451 8.411 2.699 1.00 0.00 C ATOM 213 SG CYS A 15 1.097 6.678 3.108 1.00 0.00 S ATOM 0 H CYS A 15 2.525 10.260 1.501 1.00 0.00 H new ATOM 0 HA CYS A 15 2.967 9.056 4.083 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.754 9.048 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.262 8.565 1.637 1.00 0.00 H new ATOM 0 HG CYS A 15 0.579 6.085 2.073 1.00 0.00 H new ATOM 218 N ASP A 16 3.756 7.220 1.462 1.00 0.00 N ATOM 219 CA ASP A 16 4.632 6.155 0.973 1.00 0.00 C ATOM 220 C ASP A 16 4.516 4.915 1.849 1.00 0.00 C ATOM 221 O ASP A 16 5.489 4.456 2.452 1.00 0.00 O ATOM 222 CB ASP A 16 6.079 6.626 0.899 1.00 0.00 C ATOM 223 CG ASP A 16 6.978 5.647 0.170 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.532 5.051 -0.832 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.144 5.475 0.594 1.00 0.00 O ATOM 0 H ASP A 16 3.036 7.499 0.795 1.00 0.00 H new ATOM 0 HA ASP A 16 4.310 5.894 -0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.117 7.592 0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.459 6.779 1.909 1.00 0.00 H new ATOM 230 N ARG A 17 3.313 4.378 1.922 1.00 0.00 N ATOM 231 CA ARG A 17 3.049 3.194 2.721 1.00 0.00 C ATOM 232 C ARG A 17 3.017 1.963 1.823 1.00 0.00 C ATOM 233 O ARG A 17 3.071 2.082 0.603 1.00 0.00 O ATOM 234 CB ARG A 17 1.725 3.360 3.472 1.00 0.00 C ATOM 235 CG ARG A 17 1.898 3.711 4.937 1.00 0.00 C ATOM 236 CD ARG A 17 2.864 4.865 5.122 1.00 0.00 C ATOM 237 NE ARG A 17 3.663 4.699 6.326 1.00 0.00 N ATOM 238 CZ ARG A 17 4.947 5.040 6.430 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.572 5.614 5.410 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.594 4.834 7.570 1.00 0.00 N ATOM 0 H ARG A 17 2.496 4.746 1.434 1.00 0.00 H new ATOM 0 HA ARG A 17 3.845 3.063 3.454 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.137 4.139 2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.154 2.435 3.394 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.931 3.973 5.366 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.263 2.839 5.480 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.520 4.935 4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.309 5.801 5.178 1.00 0.00 H new ATOM 0 HE ARG A 17 3.210 4.294 7.146 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.070 5.796 4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.555 5.873 5.495 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.109 4.416 8.364 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.577 5.094 7.653 1.00 0.00 H new ATOM 254 N SER A 18 2.979 0.788 2.421 1.00 0.00 N ATOM 255 CA SER A 18 2.981 -0.454 1.660 1.00 0.00 C ATOM 256 C SER A 18 2.159 -1.509 2.386 1.00 0.00 C ATOM 257 O SER A 18 2.256 -1.644 3.607 1.00 0.00 O ATOM 258 CB SER A 18 4.417 -0.940 1.460 1.00 0.00 C ATOM 259 OG SER A 18 5.321 -0.194 2.259 1.00 0.00 O ATOM 0 H SER A 18 2.946 0.664 3.433 1.00 0.00 H new ATOM 0 HA SER A 18 2.534 -0.276 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.486 -1.997 1.716 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.693 -0.848 0.410 1.00 0.00 H new ATOM 0 HG SER A 18 6.233 -0.524 2.116 1.00 0.00 H new ATOM 265 N PHE A 19 1.245 -2.147 1.673 1.00 0.00 N ATOM 266 CA PHE A 19 0.315 -3.065 2.307 1.00 0.00 C ATOM 267 C PHE A 19 0.363 -4.451 1.687 1.00 0.00 C ATOM 268 O PHE A 19 0.828 -4.635 0.563 1.00 0.00 O ATOM 269 CB PHE A 19 -1.112 -2.536 2.183 1.00 0.00 C ATOM 270 CG PHE A 19 -1.401 -1.340 3.039 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.014 -0.074 2.634 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.059 -1.484 4.247 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.276 1.029 3.417 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.325 -0.385 5.036 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.928 0.874 4.622 1.00 0.00 C ATOM 0 H PHE A 19 1.128 -2.047 0.665 1.00 0.00 H new ATOM 0 HA PHE A 19 0.612 -3.140 3.353 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.302 -2.278 1.141 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.807 -3.333 2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.500 0.051 1.692 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.367 -2.466 4.575 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.972 2.012 3.088 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.843 -0.507 5.976 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.129 1.735 5.242 1.00 0.00 H new ATOM 285 N SER A 20 -0.274 -5.381 2.374 1.00 0.00 N ATOM 286 CA SER A 20 -0.527 -6.705 1.839 1.00 0.00 C ATOM 287 C SER A 20 -2.036 -6.950 1.860 1.00 0.00 C ATOM 288 O SER A 20 -2.541 -7.932 1.315 1.00 0.00 O ATOM 289 CB SER A 20 0.201 -7.766 2.668 1.00 0.00 C ATOM 290 OG SER A 20 1.081 -7.165 3.604 1.00 0.00 O ATOM 0 H SER A 20 -0.631 -5.239 3.319 1.00 0.00 H new ATOM 0 HA SER A 20 -0.154 -6.771 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.527 -8.385 3.193 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.763 -8.426 2.007 1.00 0.00 H new ATOM 0 HG SER A 20 1.533 -7.863 4.123 1.00 0.00 H new ATOM 296 N ARG A 21 -2.743 -6.017 2.495 1.00 0.00 N ATOM 297 CA ARG A 21 -4.195 -6.069 2.618 1.00 0.00 C ATOM 298 C ARG A 21 -4.853 -5.111 1.627 1.00 0.00 C ATOM 299 O ARG A 21 -4.680 -3.892 1.731 1.00 0.00 O ATOM 300 CB ARG A 21 -4.624 -5.703 4.046 1.00 0.00 C ATOM 301 CG ARG A 21 -3.833 -6.404 5.147 1.00 0.00 C ATOM 302 CD ARG A 21 -2.574 -5.629 5.525 1.00 0.00 C ATOM 303 NE ARG A 21 -2.567 -5.180 6.920 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.292 -5.974 7.962 1.00 0.00 C ATOM 305 NH1 ARG A 21 -2.017 -7.261 7.771 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.278 -5.476 9.194 1.00 0.00 N ATOM 0 H ARG A 21 -2.321 -5.202 2.940 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.517 -7.086 2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.525 -4.625 4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.680 -5.943 4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.464 -6.523 6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.557 -7.405 4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.702 -6.258 5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.479 -4.762 4.871 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.785 -4.202 7.109 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.015 -7.647 6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.808 -7.862 8.568 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.477 -4.487 9.347 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.068 -6.082 9.987 1.00 0.00 H new ATOM 320 N SER A 22 -5.595 -5.656 0.673 1.00 0.00 N ATOM 321 CA SER A 22 -6.246 -4.851 -0.355 1.00 0.00 C ATOM 322 C SER A 22 -7.438 -4.073 0.205 1.00 0.00 C ATOM 323 O SER A 22 -7.805 -3.021 -0.315 1.00 0.00 O ATOM 324 CB SER A 22 -6.700 -5.750 -1.508 1.00 0.00 C ATOM 325 OG SER A 22 -6.681 -7.118 -1.122 1.00 0.00 O ATOM 0 H SER A 22 -5.763 -6.659 0.588 1.00 0.00 H new ATOM 0 HA SER A 22 -5.520 -4.125 -0.721 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.706 -5.470 -1.819 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.048 -5.602 -2.369 1.00 0.00 H new ATOM 0 HG SER A 22 -6.976 -7.674 -1.873 1.00 0.00 H new ATOM 331 N ASP A 23 -8.022 -4.574 1.283 1.00 0.00 N ATOM 332 CA ASP A 23 -9.174 -3.927 1.900 1.00 0.00 C ATOM 333 C ASP A 23 -8.716 -2.933 2.955 1.00 0.00 C ATOM 334 O ASP A 23 -9.495 -2.127 3.457 1.00 0.00 O ATOM 335 CB ASP A 23 -10.117 -4.981 2.497 1.00 0.00 C ATOM 336 CG ASP A 23 -10.046 -5.081 4.012 1.00 0.00 C ATOM 337 OD1 ASP A 23 -9.062 -5.651 4.532 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.983 -4.606 4.693 1.00 0.00 O ATOM 0 H ASP A 23 -7.718 -5.428 1.751 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.725 -3.377 1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.141 -4.746 2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.879 -5.954 2.067 1.00 0.00 H new ATOM 343 N HIS A 24 -7.414 -2.909 3.159 1.00 0.00 N ATOM 344 CA HIS A 24 -6.871 -1.926 4.084 1.00 0.00 C ATOM 345 C HIS A 24 -6.288 -0.740 3.353 1.00 0.00 C ATOM 346 O HIS A 24 -6.675 0.396 3.600 1.00 0.00 O ATOM 347 CB HIS A 24 -5.852 -2.532 5.042 1.00 0.00 C ATOM 348 CG HIS A 24 -6.318 -2.412 6.454 1.00 0.00 C ATOM 349 ND1 HIS A 24 -7.570 -2.288 6.934 1.00 0.00 N flip ATOM 350 CD2 HIS A 24 -5.483 -2.371 7.548 1.00 0.00 C flip ATOM 351 CE1 HIS A 24 -7.478 -2.175 8.295 1.00 0.00 C flip ATOM 352 NE2 HIS A 24 -6.208 -2.228 8.644 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.734 -3.529 2.719 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.707 -1.573 4.687 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.692 -3.581 4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.893 -2.028 4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.406 -2.444 7.516 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.311 -2.061 8.973 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.847 -2.169 9.596 1.00 0.00 H new ATOM 361 N LEU A 25 -5.421 -1.008 2.401 1.00 0.00 N ATOM 362 CA LEU A 25 -4.808 0.040 1.606 1.00 0.00 C ATOM 363 C LEU A 25 -5.833 0.756 0.728 1.00 0.00 C ATOM 364 O LEU A 25 -5.654 1.927 0.411 1.00 0.00 O ATOM 365 CB LEU A 25 -3.728 -0.587 0.719 1.00 0.00 C ATOM 366 CG LEU A 25 -3.511 0.085 -0.635 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.369 1.078 -0.553 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.244 -0.958 -1.709 1.00 0.00 C ATOM 0 H LEU A 25 -5.121 -1.951 2.155 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.375 0.778 2.281 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.784 -0.576 1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.986 -1.632 0.548 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.417 0.627 -0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.226 1.549 -1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.603 1.841 0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.455 0.559 -0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.092 -0.462 -2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.352 -1.528 -1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.097 -1.633 -1.781 1.00 0.00 H new ATOM 380 N ALA A 26 -6.987 0.136 0.510 1.00 0.00 N ATOM 381 CA ALA A 26 -8.066 0.811 -0.198 1.00 0.00 C ATOM 382 C ALA A 26 -8.703 1.896 0.668 1.00 0.00 C ATOM 383 O ALA A 26 -8.832 3.040 0.241 1.00 0.00 O ATOM 384 CB ALA A 26 -9.118 -0.189 -0.652 1.00 0.00 C ATOM 0 H ALA A 26 -7.197 -0.817 0.808 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.637 1.290 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.915 0.335 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.661 -0.920 -1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.532 -0.701 0.217 1.00 0.00 H new ATOM 390 N LEU A 27 -9.041 1.560 1.911 1.00 0.00 N ATOM 391 CA LEU A 27 -9.636 2.540 2.823 1.00 0.00 C ATOM 392 C LEU A 27 -8.580 3.535 3.281 1.00 0.00 C ATOM 393 O LEU A 27 -8.849 4.732 3.411 1.00 0.00 O ATOM 394 CB LEU A 27 -10.309 1.854 4.025 1.00 0.00 C ATOM 395 CG LEU A 27 -9.383 1.377 5.155 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.293 2.419 6.264 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.879 0.058 5.721 1.00 0.00 C ATOM 0 H LEU A 27 -8.916 0.629 2.308 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.414 3.081 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.035 2.547 4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.868 0.994 3.657 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.387 1.233 4.737 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.632 2.057 7.051 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.897 3.350 5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.286 2.597 6.678 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.214 -0.268 6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.886 0.188 6.117 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.894 -0.694 4.932 1.00 0.00 H new ATOM 409 N HIS A 28 -7.357 3.040 3.420 1.00 0.00 N ATOM 410 CA HIS A 28 -6.214 3.869 3.762 1.00 0.00 C ATOM 411 C HIS A 28 -6.024 4.948 2.697 1.00 0.00 C ATOM 412 O HIS A 28 -5.652 6.083 2.996 1.00 0.00 O ATOM 413 CB HIS A 28 -4.969 2.974 3.889 1.00 0.00 C ATOM 414 CG HIS A 28 -3.653 3.681 3.769 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.895 4.062 4.842 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.965 4.069 2.667 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.798 4.664 4.372 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.790 4.703 3.050 1.00 0.00 N ATOM 0 H HIS A 28 -7.132 2.053 3.298 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.379 4.370 4.716 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.003 2.468 4.854 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -5.018 2.201 3.122 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.126 3.913 5.824 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.282 3.909 1.647 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.014 5.069 4.995 1.00 0.00 H new ATOM 426 N ARG A 29 -6.294 4.579 1.456 1.00 0.00 N ATOM 427 CA ARG A 29 -6.142 5.486 0.333 1.00 0.00 C ATOM 428 C ARG A 29 -7.375 6.372 0.159 1.00 0.00 C ATOM 429 O ARG A 29 -7.269 7.505 -0.306 1.00 0.00 O ATOM 430 CB ARG A 29 -5.871 4.684 -0.936 1.00 0.00 C ATOM 431 CG ARG A 29 -4.406 4.309 -1.097 1.00 0.00 C ATOM 432 CD ARG A 29 -3.966 4.398 -2.545 1.00 0.00 C ATOM 433 NE ARG A 29 -3.223 5.634 -2.819 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.024 6.133 -4.043 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.552 5.533 -5.102 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.300 7.239 -4.205 1.00 0.00 N ATOM 0 H ARG A 29 -6.623 3.648 1.200 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.296 6.144 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.474 3.776 -0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.190 5.265 -1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.791 4.971 -0.487 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.246 3.296 -0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.341 3.538 -2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.841 4.350 -3.193 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.834 6.144 -2.026 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.112 4.689 -4.983 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.398 5.916 -6.035 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.896 7.707 -3.394 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.150 7.618 -5.140 1.00 0.00 H new ATOM 450 N LYS A 30 -8.532 5.868 0.570 1.00 0.00 N ATOM 451 CA LYS A 30 -9.771 6.632 0.483 1.00 0.00 C ATOM 452 C LYS A 30 -9.733 7.833 1.422 1.00 0.00 C ATOM 453 O LYS A 30 -10.148 8.932 1.055 1.00 0.00 O ATOM 454 CB LYS A 30 -10.973 5.750 0.819 1.00 0.00 C ATOM 455 CG LYS A 30 -11.825 5.402 -0.388 1.00 0.00 C ATOM 456 CD LYS A 30 -11.594 3.970 -0.831 1.00 0.00 C ATOM 457 CE LYS A 30 -10.860 3.904 -2.160 1.00 0.00 C ATOM 458 NZ LYS A 30 -11.702 3.319 -3.236 1.00 0.00 N ATOM 0 H LYS A 30 -8.639 4.934 0.967 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.872 6.991 -0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.619 4.829 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.593 6.260 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.878 5.545 -0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.592 6.081 -1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.018 3.442 -0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.552 3.457 -0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.546 4.907 -2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.955 3.308 -2.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.162 3.293 -4.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.981 2.352 -2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.554 3.901 -3.366 1.00 0.00 H new ATOM 472 N ARG A 31 -9.221 7.615 2.626 1.00 0.00 N ATOM 473 CA ARG A 31 -9.132 8.673 3.630 1.00 0.00 C ATOM 474 C ARG A 31 -7.963 9.614 3.339 1.00 0.00 C ATOM 475 O ARG A 31 -7.805 10.648 3.991 1.00 0.00 O ATOM 476 CB ARG A 31 -8.987 8.062 5.030 1.00 0.00 C ATOM 477 CG ARG A 31 -7.624 7.443 5.299 1.00 0.00 C ATOM 478 CD ARG A 31 -7.672 6.432 6.440 1.00 0.00 C ATOM 479 NE ARG A 31 -8.660 6.789 7.458 1.00 0.00 N ATOM 480 CZ ARG A 31 -8.405 7.571 8.509 1.00 0.00 C ATOM 481 NH1 ARG A 31 -7.173 8.020 8.729 1.00 0.00 N ATOM 482 NH2 ARG A 31 -9.381 7.889 9.348 1.00 0.00 N ATOM 0 H ARG A 31 -8.859 6.713 2.934 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.052 9.257 3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.176 8.836 5.774 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.754 7.298 5.163 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.263 6.953 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.910 8.230 5.541 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.907 5.446 6.039 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.687 6.362 6.902 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.604 6.416 7.358 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.417 7.767 8.093 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.984 8.617 9.534 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.325 7.536 9.190 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.188 8.487 10.152 1.00 0.00 H new ATOM 496 N HIS A 32 -7.162 9.260 2.342 1.00 0.00 N ATOM 497 CA HIS A 32 -6.009 10.061 1.953 1.00 0.00 C ATOM 498 C HIS A 32 -6.443 11.366 1.318 1.00 0.00 C ATOM 499 O HIS A 32 -5.822 12.407 1.519 1.00 0.00 O ATOM 500 CB HIS A 32 -5.160 9.293 0.955 1.00 0.00 C ATOM 501 CG HIS A 32 -3.892 8.757 1.517 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.070 9.440 2.384 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.298 7.568 1.297 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.021 8.652 2.652 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.120 7.504 2.016 1.00 0.00 N ATOM 0 H HIS A 32 -7.292 8.416 1.784 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.432 10.277 2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.747 8.465 0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.924 9.948 0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.683 6.787 0.658 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.203 8.922 3.303 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.461 6.726 2.048 1.00 0.00 H new