USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 CYS SG : rot 120:sc= 0.292 USER MOD Set 1.2: A 15 CYS SG : rot -130:sc= -1.49 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.0945 K(o=-4,f=-5.9) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.69! K(o=-4!,f=-4.8) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.26 X(o=0.26,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0436 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.113 USER MOD Single : A 24 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.22) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.321 -4.537 -0.571 1.00 0.00 N ATOM 62 CA LYS A 6 4.934 -4.949 -0.682 1.00 0.00 C ATOM 63 C LYS A 6 4.387 -4.610 -2.058 1.00 0.00 C ATOM 64 O LYS A 6 4.696 -3.554 -2.611 1.00 0.00 O ATOM 65 CB LYS A 6 4.093 -4.275 0.400 1.00 0.00 C ATOM 66 CG LYS A 6 4.716 -4.368 1.780 1.00 0.00 C ATOM 67 CD LYS A 6 3.709 -4.846 2.807 1.00 0.00 C ATOM 68 CE LYS A 6 4.391 -5.349 4.062 1.00 0.00 C ATOM 69 NZ LYS A 6 4.730 -4.241 4.989 1.00 0.00 N ATOM 0 HA LYS A 6 4.883 -6.029 -0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.952 -3.226 0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.104 -4.734 0.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.564 -5.052 1.753 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.103 -3.392 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.032 -4.030 3.062 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.101 -5.642 2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.739 -6.060 4.569 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.300 -5.887 3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.195 -4.627 5.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.372 -3.575 4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.860 -3.744 5.268 1.00 0.00 H new ATOM 83 N PRO A 7 3.538 -5.486 -2.617 1.00 0.00 N ATOM 84 CA PRO A 7 2.924 -5.253 -3.920 1.00 0.00 C ATOM 85 C PRO A 7 1.822 -4.208 -3.830 1.00 0.00 C ATOM 86 O PRO A 7 1.580 -3.450 -4.770 1.00 0.00 O ATOM 87 CB PRO A 7 2.350 -6.619 -4.295 1.00 0.00 C ATOM 88 CG PRO A 7 2.093 -7.310 -2.997 1.00 0.00 C ATOM 89 CD PRO A 7 3.064 -6.738 -1.994 1.00 0.00 C ATOM 0 HA PRO A 7 3.631 -4.871 -4.656 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.432 -6.514 -4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.051 -7.185 -4.909 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.065 -7.151 -2.672 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.233 -8.386 -3.099 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.580 -6.547 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.889 -7.424 -1.803 1.00 0.00 H new ATOM 97 N PHE A 8 1.200 -4.135 -2.661 1.00 0.00 N ATOM 98 CA PHE A 8 0.150 -3.168 -2.402 1.00 0.00 C ATOM 99 C PHE A 8 0.750 -1.918 -1.772 1.00 0.00 C ATOM 100 O PHE A 8 0.296 -1.455 -0.727 1.00 0.00 O ATOM 101 CB PHE A 8 -0.914 -3.757 -1.469 1.00 0.00 C ATOM 102 CG PHE A 8 -1.610 -4.998 -1.969 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.215 -5.640 -3.131 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.662 -5.528 -1.247 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.856 -6.783 -3.561 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.308 -6.673 -1.668 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.906 -7.301 -2.828 1.00 0.00 C ATOM 0 H PHE A 8 1.410 -4.744 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.325 -2.910 -3.348 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.445 -3.987 -0.512 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.667 -2.992 -1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.394 -5.240 -3.708 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.984 -5.039 -0.339 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.537 -7.272 -4.470 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.127 -7.076 -1.090 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.411 -8.195 -3.162 1.00 0.00 H new ATOM 117 N GLN A 9 1.796 -1.399 -2.390 1.00 0.00 N ATOM 118 CA GLN A 9 2.448 -0.201 -1.891 1.00 0.00 C ATOM 119 C GLN A 9 1.561 1.007 -2.142 1.00 0.00 C ATOM 120 O GLN A 9 1.033 1.179 -3.240 1.00 0.00 O ATOM 121 CB GLN A 9 3.805 -0.005 -2.567 1.00 0.00 C ATOM 122 CG GLN A 9 4.887 0.504 -1.629 1.00 0.00 C ATOM 123 CD GLN A 9 5.646 1.685 -2.197 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.753 1.537 -2.715 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.063 2.869 -2.107 1.00 0.00 N ATOM 0 H GLN A 9 2.212 -1.787 -3.237 1.00 0.00 H new ATOM 0 HA GLN A 9 2.611 -0.312 -0.819 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.127 -0.953 -2.998 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.692 0.698 -3.392 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.434 0.791 -0.680 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.587 -0.304 -1.416 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.145 2.954 -1.671 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.532 3.697 -2.474 1.00 0.00 H new ATOM 134 N CYS A 10 1.404 1.839 -1.131 1.00 0.00 N ATOM 135 CA CYS A 10 0.596 3.040 -1.267 1.00 0.00 C ATOM 136 C CYS A 10 1.318 4.055 -2.141 1.00 0.00 C ATOM 137 O CYS A 10 2.520 4.281 -1.982 1.00 0.00 O ATOM 138 CB CYS A 10 0.266 3.646 0.100 1.00 0.00 C ATOM 139 SG CYS A 10 -0.495 5.299 0.004 1.00 0.00 S ATOM 0 H CYS A 10 1.822 1.709 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.346 2.766 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.409 2.975 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.181 3.710 0.689 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.672 5.268 0.556 1.00 0.00 H new ATOM 144 N THR A 11 0.605 4.587 -3.118 1.00 0.00 N ATOM 145 CA THR A 11 1.188 5.487 -4.093 1.00 0.00 C ATOM 146 C THR A 11 1.098 6.949 -3.656 1.00 0.00 C ATOM 147 O THR A 11 1.311 7.856 -4.463 1.00 0.00 O ATOM 148 CB THR A 11 0.486 5.323 -5.452 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.375 4.174 -5.414 1.00 0.00 O ATOM 150 CG2 THR A 11 1.496 5.176 -6.580 1.00 0.00 C ATOM 0 H THR A 11 -0.390 4.408 -3.256 1.00 0.00 H new ATOM 0 HA THR A 11 2.242 5.224 -4.179 1.00 0.00 H new ATOM 0 HB THR A 11 -0.105 6.219 -5.643 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.823 4.072 -6.280 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.969 5.062 -7.527 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.128 6.063 -6.621 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.116 4.297 -6.401 1.00 0.00 H new ATOM 158 N TRP A 12 0.832 7.188 -2.375 1.00 0.00 N ATOM 159 CA TRP A 12 0.788 8.555 -1.873 1.00 0.00 C ATOM 160 C TRP A 12 2.202 9.034 -1.548 1.00 0.00 C ATOM 161 O TRP A 12 2.936 8.353 -0.837 1.00 0.00 O ATOM 162 CB TRP A 12 -0.111 8.646 -0.641 1.00 0.00 C ATOM 163 CG TRP A 12 -0.751 9.989 -0.464 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.322 10.990 0.350 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.940 10.472 -1.103 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.160 12.072 0.252 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.165 11.779 -0.630 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.833 9.931 -2.027 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.246 12.547 -1.048 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.907 10.693 -2.441 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.107 11.988 -1.952 1.00 0.00 C ATOM 0 H TRP A 12 0.647 6.467 -1.678 1.00 0.00 H new ATOM 0 HA TRP A 12 0.368 9.201 -2.644 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.891 7.888 -0.714 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.478 8.414 0.246 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.552 10.941 0.982 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.052 12.953 0.755 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.687 8.933 -2.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.400 13.548 -0.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.605 10.282 -3.155 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.958 12.558 -2.295 1.00 0.00 H new ATOM 182 N PRO A 13 2.642 10.139 -2.174 1.00 0.00 N ATOM 183 CA PRO A 13 4.023 10.636 -2.048 1.00 0.00 C ATOM 184 C PRO A 13 4.385 11.035 -0.621 1.00 0.00 C ATOM 185 O PRO A 13 5.445 10.670 -0.111 1.00 0.00 O ATOM 186 CB PRO A 13 4.052 11.864 -2.965 1.00 0.00 C ATOM 187 CG PRO A 13 2.923 11.665 -3.914 1.00 0.00 C ATOM 188 CD PRO A 13 1.865 10.928 -3.146 1.00 0.00 C ATOM 0 HA PRO A 13 4.746 9.866 -2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.930 12.785 -2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.003 11.939 -3.493 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.546 12.621 -4.279 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.242 11.094 -4.786 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.177 11.613 -2.650 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.267 10.290 -3.796 1.00 0.00 H new ATOM 196 N ASP A 14 3.514 11.813 0.007 1.00 0.00 N ATOM 197 CA ASP A 14 3.749 12.300 1.367 1.00 0.00 C ATOM 198 C ASP A 14 3.679 11.157 2.377 1.00 0.00 C ATOM 199 O ASP A 14 4.112 11.288 3.519 1.00 0.00 O ATOM 200 CB ASP A 14 2.707 13.371 1.711 1.00 0.00 C ATOM 201 CG ASP A 14 2.832 13.898 3.129 1.00 0.00 C ATOM 202 OD1 ASP A 14 3.639 14.823 3.355 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.100 13.413 4.017 1.00 0.00 O ATOM 0 H ASP A 14 2.633 12.124 -0.403 1.00 0.00 H new ATOM 0 HA ASP A 14 4.749 12.732 1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.806 14.202 1.012 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.709 12.955 1.572 1.00 0.00 H new ATOM 208 N CYS A 15 3.078 10.057 1.960 1.00 0.00 N ATOM 209 CA CYS A 15 2.848 8.929 2.834 1.00 0.00 C ATOM 210 C CYS A 15 3.891 7.828 2.620 1.00 0.00 C ATOM 211 O CYS A 15 4.682 7.540 3.520 1.00 0.00 O ATOM 212 CB CYS A 15 1.433 8.423 2.581 1.00 0.00 C ATOM 213 SG CYS A 15 1.094 6.730 3.126 1.00 0.00 S ATOM 0 H CYS A 15 2.738 9.924 1.008 1.00 0.00 H new ATOM 0 HA CYS A 15 2.949 9.238 3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.733 9.093 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.229 8.488 1.512 1.00 0.00 H new ATOM 0 HG CYS A 15 0.530 6.068 2.160 1.00 0.00 H new ATOM 218 N ASP A 16 3.845 7.194 1.449 1.00 0.00 N ATOM 219 CA ASP A 16 4.754 6.099 1.095 1.00 0.00 C ATOM 220 C ASP A 16 4.548 4.897 2.008 1.00 0.00 C ATOM 221 O ASP A 16 5.439 4.503 2.764 1.00 0.00 O ATOM 222 CB ASP A 16 6.213 6.548 1.132 1.00 0.00 C ATOM 223 CG ASP A 16 7.090 5.761 0.174 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.449 4.605 0.490 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.433 6.296 -0.901 1.00 0.00 O ATOM 0 H ASP A 16 3.175 7.424 0.715 1.00 0.00 H new ATOM 0 HA ASP A 16 4.517 5.802 0.073 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.270 7.608 0.884 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.598 6.437 2.146 1.00 0.00 H new ATOM 230 N ARG A 17 3.359 4.325 1.940 1.00 0.00 N ATOM 231 CA ARG A 17 3.022 3.164 2.749 1.00 0.00 C ATOM 232 C ARG A 17 3.121 1.895 1.914 1.00 0.00 C ATOM 233 O ARG A 17 3.403 1.960 0.719 1.00 0.00 O ATOM 234 CB ARG A 17 1.617 3.326 3.336 1.00 0.00 C ATOM 235 CG ARG A 17 1.616 3.725 4.803 1.00 0.00 C ATOM 236 CD ARG A 17 2.712 4.733 5.104 1.00 0.00 C ATOM 237 NE ARG A 17 3.683 4.205 6.060 1.00 0.00 N ATOM 238 CZ ARG A 17 4.888 4.730 6.281 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.297 5.791 5.596 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.689 4.174 7.183 1.00 0.00 N ATOM 0 H ARG A 17 2.607 4.646 1.331 1.00 0.00 H new ATOM 0 HA ARG A 17 3.731 3.084 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.077 4.079 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.074 2.388 3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.647 4.150 5.065 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.754 2.839 5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.222 5.004 4.179 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.268 5.645 5.502 1.00 0.00 H new ATOM 0 HE ARG A 17 3.420 3.377 6.595 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.688 6.211 4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.221 6.186 5.772 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.380 3.351 7.701 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.613 4.570 7.358 1.00 0.00 H new ATOM 254 N SER A 18 2.937 0.748 2.547 1.00 0.00 N ATOM 255 CA SER A 18 3.042 -0.528 1.855 1.00 0.00 C ATOM 256 C SER A 18 2.173 -1.572 2.541 1.00 0.00 C ATOM 257 O SER A 18 2.196 -1.696 3.766 1.00 0.00 O ATOM 258 CB SER A 18 4.502 -0.983 1.822 1.00 0.00 C ATOM 259 OG SER A 18 5.298 -0.225 2.721 1.00 0.00 O ATOM 0 H SER A 18 2.714 0.673 3.540 1.00 0.00 H new ATOM 0 HA SER A 18 2.690 -0.407 0.831 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.562 -2.040 2.082 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.894 -0.881 0.810 1.00 0.00 H new ATOM 0 HG SER A 18 6.226 -0.538 2.680 1.00 0.00 H new ATOM 265 N PHE A 19 1.290 -2.196 1.780 1.00 0.00 N ATOM 266 CA PHE A 19 0.283 -3.064 2.370 1.00 0.00 C ATOM 267 C PHE A 19 0.326 -4.474 1.814 1.00 0.00 C ATOM 268 O PHE A 19 0.855 -4.722 0.731 1.00 0.00 O ATOM 269 CB PHE A 19 -1.111 -2.489 2.123 1.00 0.00 C ATOM 270 CG PHE A 19 -1.420 -1.302 2.973 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.000 -0.038 2.600 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.114 -1.455 4.156 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.261 1.054 3.394 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.385 -0.369 4.957 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.955 0.892 4.577 1.00 0.00 C ATOM 0 H PHE A 19 1.249 -2.120 0.764 1.00 0.00 H new ATOM 0 HA PHE A 19 0.502 -3.113 3.437 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.200 -2.208 1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.854 -3.264 2.310 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.460 0.093 1.674 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.448 -2.437 4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.924 2.035 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.931 -0.500 5.879 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.162 1.746 5.204 1.00 0.00 H new ATOM 285 N SER A 20 -0.367 -5.356 2.514 1.00 0.00 N ATOM 286 CA SER A 20 -0.611 -6.704 2.048 1.00 0.00 C ATOM 287 C SER A 20 -2.121 -6.919 1.932 1.00 0.00 C ATOM 288 O SER A 20 -2.584 -7.897 1.353 1.00 0.00 O ATOM 289 CB SER A 20 -0.004 -7.718 3.016 1.00 0.00 C ATOM 290 OG SER A 20 0.172 -7.152 4.307 1.00 0.00 O ATOM 0 H SER A 20 -0.777 -5.153 3.426 1.00 0.00 H new ATOM 0 HA SER A 20 -0.144 -6.845 1.073 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.651 -8.592 3.084 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.957 -8.062 2.632 1.00 0.00 H new ATOM 0 HG SER A 20 0.560 -7.822 4.908 1.00 0.00 H new ATOM 296 N ARG A 21 -2.880 -5.983 2.504 1.00 0.00 N ATOM 297 CA ARG A 21 -4.338 -6.043 2.491 1.00 0.00 C ATOM 298 C ARG A 21 -4.903 -5.107 1.430 1.00 0.00 C ATOM 299 O ARG A 21 -4.654 -3.899 1.461 1.00 0.00 O ATOM 300 CB ARG A 21 -4.911 -5.659 3.861 1.00 0.00 C ATOM 301 CG ARG A 21 -4.521 -6.593 4.998 1.00 0.00 C ATOM 302 CD ARG A 21 -3.128 -6.289 5.534 1.00 0.00 C ATOM 303 NE ARG A 21 -3.123 -5.294 6.613 1.00 0.00 N ATOM 304 CZ ARG A 21 -3.408 -5.566 7.890 1.00 0.00 C ATOM 305 NH1 ARG A 21 -3.906 -6.746 8.234 1.00 0.00 N ATOM 306 NH2 ARG A 21 -3.225 -4.635 8.819 1.00 0.00 N ATOM 0 H ARG A 21 -2.502 -5.167 2.986 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.626 -7.068 2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.580 -4.650 4.108 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.998 -5.630 3.790 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.248 -6.504 5.806 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.558 -7.625 4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.678 -7.212 5.899 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.502 -5.931 4.716 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.886 -4.331 6.372 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.075 -7.456 7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.120 -6.944 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.868 -3.716 8.557 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.441 -4.839 9.795 1.00 0.00 H new ATOM 320 N SER A 22 -5.672 -5.663 0.509 1.00 0.00 N ATOM 321 CA SER A 22 -6.254 -4.885 -0.576 1.00 0.00 C ATOM 322 C SER A 22 -7.369 -3.964 -0.082 1.00 0.00 C ATOM 323 O SER A 22 -7.593 -2.899 -0.650 1.00 0.00 O ATOM 324 CB SER A 22 -6.798 -5.827 -1.650 1.00 0.00 C ATOM 325 OG SER A 22 -6.593 -7.184 -1.283 1.00 0.00 O ATOM 0 H SER A 22 -5.910 -6.655 0.490 1.00 0.00 H new ATOM 0 HA SER A 22 -5.468 -4.257 -0.995 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.862 -5.642 -1.797 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.305 -5.625 -2.601 1.00 0.00 H new ATOM 0 HG SER A 22 -6.950 -7.770 -1.983 1.00 0.00 H new ATOM 331 N ASP A 23 -8.032 -4.345 1.005 1.00 0.00 N ATOM 332 CA ASP A 23 -9.127 -3.537 1.547 1.00 0.00 C ATOM 333 C ASP A 23 -8.593 -2.548 2.566 1.00 0.00 C ATOM 334 O ASP A 23 -9.279 -1.620 2.987 1.00 0.00 O ATOM 335 CB ASP A 23 -10.198 -4.426 2.186 1.00 0.00 C ATOM 336 CG ASP A 23 -11.448 -3.650 2.560 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.046 -3.012 1.667 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.848 -3.689 3.745 1.00 0.00 O ATOM 0 H ASP A 23 -7.836 -5.199 1.526 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.585 -2.988 0.724 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.463 -5.225 1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.788 -4.900 3.078 1.00 0.00 H new ATOM 343 N HIS A 24 -7.325 -2.702 2.874 1.00 0.00 N ATOM 344 CA HIS A 24 -6.716 -1.785 3.822 1.00 0.00 C ATOM 345 C HIS A 24 -6.045 -0.636 3.105 1.00 0.00 C ATOM 346 O HIS A 24 -6.294 0.520 3.417 1.00 0.00 O ATOM 347 CB HIS A 24 -5.742 -2.497 4.753 1.00 0.00 C ATOM 348 CG HIS A 24 -6.304 -2.668 6.130 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.530 -2.840 7.256 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.589 -2.682 6.554 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.316 -2.958 8.311 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.570 -2.865 7.911 1.00 0.00 N ATOM 0 H HIS A 24 -6.710 -3.425 2.500 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.514 -1.378 4.443 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.494 -3.474 4.339 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.813 -1.929 4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.468 -2.570 5.936 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.988 -3.106 9.329 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.391 -2.920 8.514 1.00 0.00 H new ATOM 361 N LEU A 25 -5.318 -0.953 2.054 1.00 0.00 N ATOM 362 CA LEU A 25 -4.689 0.058 1.223 1.00 0.00 C ATOM 363 C LEU A 25 -5.715 0.728 0.305 1.00 0.00 C ATOM 364 O LEU A 25 -5.455 1.783 -0.263 1.00 0.00 O ATOM 365 CB LEU A 25 -3.595 -0.610 0.383 1.00 0.00 C ATOM 366 CG LEU A 25 -3.323 0.023 -0.977 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.155 0.989 -0.878 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.058 -1.050 -2.022 1.00 0.00 C ATOM 0 H LEU A 25 -5.146 -1.912 1.751 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.257 0.829 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.668 -0.605 0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.868 -1.654 0.229 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.205 0.582 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.969 1.436 -1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.392 1.773 -0.159 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.265 0.452 -0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.866 -0.579 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.190 -1.639 -1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.928 -1.702 -2.103 1.00 0.00 H new ATOM 380 N ALA A 26 -6.945 0.244 0.348 1.00 0.00 N ATOM 381 CA ALA A 26 -8.038 0.925 -0.325 1.00 0.00 C ATOM 382 C ALA A 26 -8.678 1.962 0.594 1.00 0.00 C ATOM 383 O ALA A 26 -8.838 3.121 0.212 1.00 0.00 O ATOM 384 CB ALA A 26 -9.078 -0.071 -0.809 1.00 0.00 C ATOM 0 H ALA A 26 -7.210 -0.611 0.837 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.629 1.442 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.887 0.462 -1.310 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.616 -0.769 -1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.479 -0.621 0.042 1.00 0.00 H new ATOM 390 N LEU A 27 -8.998 1.559 1.822 1.00 0.00 N ATOM 391 CA LEU A 27 -9.611 2.473 2.788 1.00 0.00 C ATOM 392 C LEU A 27 -8.587 3.481 3.298 1.00 0.00 C ATOM 393 O LEU A 27 -8.890 4.665 3.456 1.00 0.00 O ATOM 394 CB LEU A 27 -10.269 1.702 3.953 1.00 0.00 C ATOM 395 CG LEU A 27 -9.346 1.241 5.092 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.293 2.277 6.206 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.823 -0.091 5.646 1.00 0.00 C ATOM 0 H LEU A 27 -8.845 0.613 2.172 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.401 3.023 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.047 2.334 4.382 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.764 0.823 3.541 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.341 1.122 4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.633 1.925 6.999 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.914 3.219 5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.294 2.430 6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.161 -0.408 6.452 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.837 0.017 6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.813 -0.839 4.853 1.00 0.00 H new ATOM 409 N HIS A 28 -7.355 3.023 3.467 1.00 0.00 N ATOM 410 CA HIS A 28 -6.260 3.887 3.875 1.00 0.00 C ATOM 411 C HIS A 28 -6.042 4.980 2.831 1.00 0.00 C ATOM 412 O HIS A 28 -5.655 6.099 3.153 1.00 0.00 O ATOM 413 CB HIS A 28 -4.996 3.039 4.071 1.00 0.00 C ATOM 414 CG HIS A 28 -3.702 3.784 3.959 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.048 4.332 5.026 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.948 4.072 2.869 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.944 4.930 4.563 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.835 4.808 3.250 1.00 0.00 N ATOM 0 H HIS A 28 -7.089 2.049 3.326 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.500 4.374 4.820 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.042 2.570 5.054 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.999 2.236 3.334 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.347 4.292 6.000 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.179 3.774 1.857 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.229 5.449 5.185 1.00 0.00 H new ATOM 426 N ARG A 29 -6.306 4.644 1.582 1.00 0.00 N ATOM 427 CA ARG A 29 -6.130 5.583 0.494 1.00 0.00 C ATOM 428 C ARG A 29 -7.363 6.464 0.319 1.00 0.00 C ATOM 429 O ARG A 29 -7.256 7.610 -0.114 1.00 0.00 O ATOM 430 CB ARG A 29 -5.800 4.827 -0.787 1.00 0.00 C ATOM 431 CG ARG A 29 -4.314 4.511 -0.904 1.00 0.00 C ATOM 432 CD ARG A 29 -3.814 4.629 -2.332 1.00 0.00 C ATOM 433 NE ARG A 29 -3.573 6.017 -2.725 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.250 6.385 -3.963 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.062 5.467 -4.903 1.00 0.00 N ATOM 436 NH2 ARG A 29 -3.109 7.671 -4.260 1.00 0.00 N ATOM 0 H ARG A 29 -6.644 3.725 1.297 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.297 6.245 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.370 3.898 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.112 5.420 -1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.749 5.190 -0.266 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.129 3.501 -0.538 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.892 4.058 -2.439 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.544 4.184 -3.008 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.657 6.742 -2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.165 4.478 -4.677 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.815 5.751 -5.851 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.248 8.379 -3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.861 7.951 -5.209 1.00 0.00 H new ATOM 450 N LYS A 30 -8.511 5.976 0.771 1.00 0.00 N ATOM 451 CA LYS A 30 -9.727 6.775 0.762 1.00 0.00 C ATOM 452 C LYS A 30 -9.600 7.922 1.757 1.00 0.00 C ATOM 453 O LYS A 30 -9.955 9.064 1.463 1.00 0.00 O ATOM 454 CB LYS A 30 -10.939 5.913 1.116 1.00 0.00 C ATOM 455 CG LYS A 30 -11.830 5.588 -0.068 1.00 0.00 C ATOM 456 CD LYS A 30 -11.921 4.089 -0.296 1.00 0.00 C ATOM 457 CE LYS A 30 -13.164 3.500 0.356 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.312 3.432 -0.587 1.00 0.00 N ATOM 0 H LYS A 30 -8.624 5.035 1.147 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.869 7.180 -0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.592 4.982 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.531 6.429 1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.827 5.993 0.103 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.439 6.071 -0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.938 3.883 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.032 3.604 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.939 2.499 0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.441 4.104 1.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.137 3.025 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.544 4.389 -0.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.059 2.834 -1.400 1.00 0.00 H new ATOM 472 N ARG A 31 -9.047 7.612 2.925 1.00 0.00 N ATOM 473 CA ARG A 31 -8.866 8.598 3.984 1.00 0.00 C ATOM 474 C ARG A 31 -7.719 9.562 3.668 1.00 0.00 C ATOM 475 O ARG A 31 -7.499 10.536 4.390 1.00 0.00 O ATOM 476 CB ARG A 31 -8.623 7.891 5.323 1.00 0.00 C ATOM 477 CG ARG A 31 -7.185 7.441 5.543 1.00 0.00 C ATOM 478 CD ARG A 31 -6.968 6.909 6.954 1.00 0.00 C ATOM 479 NE ARG A 31 -7.776 7.627 7.934 1.00 0.00 N ATOM 480 CZ ARG A 31 -8.586 7.036 8.810 1.00 0.00 C ATOM 481 NH1 ARG A 31 -8.615 5.707 8.905 1.00 0.00 N ATOM 482 NH2 ARG A 31 -9.342 7.774 9.613 1.00 0.00 N ATOM 0 H ARG A 31 -8.714 6.678 3.163 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.779 9.190 4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.909 8.563 6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.277 7.021 5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.932 6.666 4.819 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.511 8.278 5.362 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.217 5.848 6.985 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.914 6.997 7.217 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.717 8.645 7.949 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.016 5.140 8.306 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.237 5.257 9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.302 8.792 9.558 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.963 7.324 10.285 1.00 0.00 H new ATOM 496 N HIS A 32 -7.035 9.329 2.554 1.00 0.00 N ATOM 497 CA HIS A 32 -5.955 10.205 2.123 1.00 0.00 C ATOM 498 C HIS A 32 -6.518 11.492 1.549 1.00 0.00 C ATOM 499 O HIS A 32 -5.887 12.546 1.609 1.00 0.00 O ATOM 500 CB HIS A 32 -5.110 9.509 1.066 1.00 0.00 C ATOM 501 CG HIS A 32 -3.849 8.921 1.597 1.00 0.00 C ATOM 502 ND1 HIS A 32 -2.976 9.582 2.431 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.319 7.693 1.394 1.00 0.00 C ATOM 504 CE1 HIS A 32 -1.965 8.748 2.702 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.128 7.590 2.094 1.00 0.00 N ATOM 0 H HIS A 32 -7.210 8.539 1.933 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.334 10.440 2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.702 8.719 0.603 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.864 10.225 0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.755 6.916 0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.125 8.992 3.336 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.505 6.783 2.131 1.00 0.00 H new