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 110:sc= 0.918 USER MOD Set 1.2: A 13 CYS SG : rot 113:sc= 0.26 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.483 K(o=1.1,f=-0.86) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.541 K(o=1.1,f=-1.8) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.0902 F(o=-0.92,f=-0.09) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0913 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0438 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.147 F(o=-0.61,f=0.15) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 3.148 -4.724 -3.444 1.00 0.00 N ATOM 62 CA LYS A 6 2.038 -5.625 -3.713 1.00 0.00 C ATOM 63 C LYS A 6 1.227 -5.079 -4.875 1.00 0.00 C ATOM 64 O LYS A 6 1.363 -3.905 -5.224 1.00 0.00 O ATOM 65 CB LYS A 6 1.167 -5.775 -2.463 1.00 0.00 C ATOM 66 CG LYS A 6 1.734 -6.742 -1.431 1.00 0.00 C ATOM 67 CD LYS A 6 1.988 -8.122 -2.025 1.00 0.00 C ATOM 68 CE LYS A 6 3.371 -8.648 -1.663 1.00 0.00 C ATOM 69 NZ LYS A 6 3.778 -9.790 -2.525 1.00 0.00 N ATOM 0 HA LYS A 6 2.419 -6.611 -3.978 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.041 -4.796 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.176 -6.116 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.666 -6.342 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.040 -6.829 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.229 -8.817 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.890 -8.075 -3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.101 -7.844 -1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.377 -8.962 -0.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.725 -10.117 -2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.097 -10.568 -2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.798 -9.485 -3.519 1.00 0.00 H new ATOM 83 N PRO A 7 0.426 -5.935 -5.530 1.00 0.00 N ATOM 84 CA PRO A 7 -0.369 -5.552 -6.704 1.00 0.00 C ATOM 85 C PRO A 7 -1.293 -4.369 -6.417 1.00 0.00 C ATOM 86 O PRO A 7 -1.726 -3.662 -7.328 1.00 0.00 O ATOM 87 CB PRO A 7 -1.185 -6.811 -7.031 1.00 0.00 C ATOM 88 CG PRO A 7 -1.007 -7.734 -5.870 1.00 0.00 C ATOM 89 CD PRO A 7 0.289 -7.363 -5.221 1.00 0.00 C ATOM 0 HA PRO A 7 0.264 -5.225 -7.529 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.237 -6.566 -7.176 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.835 -7.274 -7.954 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.834 -7.636 -5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.991 -8.773 -6.200 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.266 -7.541 -4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.120 -7.943 -5.622 1.00 0.00 H new ATOM 97 N PHE A 8 -1.534 -4.133 -5.136 1.00 0.00 N ATOM 98 CA PHE A 8 -2.317 -3.001 -4.681 1.00 0.00 C ATOM 99 C PHE A 8 -1.530 -2.260 -3.609 1.00 0.00 C ATOM 100 O PHE A 8 -1.084 -2.866 -2.634 1.00 0.00 O ATOM 101 CB PHE A 8 -3.659 -3.480 -4.126 1.00 0.00 C ATOM 102 CG PHE A 8 -4.349 -4.477 -5.012 1.00 0.00 C ATOM 103 CD1 PHE A 8 -4.083 -5.831 -4.893 1.00 0.00 C ATOM 104 CD2 PHE A 8 -5.268 -4.060 -5.960 1.00 0.00 C ATOM 105 CE1 PHE A 8 -4.718 -6.750 -5.707 1.00 0.00 C ATOM 106 CE2 PHE A 8 -5.904 -4.975 -6.777 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.631 -6.321 -6.647 1.00 0.00 C ATOM 0 H PHE A 8 -1.189 -4.726 -4.382 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.516 -2.328 -5.515 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.499 -3.927 -3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.312 -2.619 -3.982 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.371 -6.173 -4.156 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.490 -3.008 -6.062 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.499 -7.803 -5.607 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.614 -4.637 -7.517 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.132 -7.038 -7.281 1.00 0.00 H new ATOM 117 N GLN A 9 -1.225 -0.996 -3.856 1.00 0.00 N ATOM 118 CA GLN A 9 -0.359 -0.247 -2.961 1.00 0.00 C ATOM 119 C GLN A 9 -0.913 1.142 -2.678 1.00 0.00 C ATOM 120 O GLN A 9 -1.331 1.851 -3.591 1.00 0.00 O ATOM 121 CB GLN A 9 1.039 -0.134 -3.568 1.00 0.00 C ATOM 122 CG GLN A 9 1.979 -1.243 -3.131 1.00 0.00 C ATOM 123 CD GLN A 9 2.997 -0.794 -2.099 1.00 0.00 C ATOM 124 OE1 GLN A 9 2.663 0.224 -1.324 1.00 0.00 O flip ATOM 125 NE2 GLN A 9 4.069 -1.379 -1.984 1.00 0.00 N flip ATOM 0 H GLN A 9 -1.562 -0.471 -4.663 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.307 -0.786 -2.015 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.957 -0.145 -4.655 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.470 0.828 -3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.393 -2.065 -2.720 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.504 -1.631 -4.004 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.292 -2.161 -2.600 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.737 -1.084 -1.272 1.00 0.00 H new ATOM 134 N CYS A 10 -0.858 1.539 -1.417 1.00 0.00 N ATOM 135 CA CYS A 10 -1.255 2.873 -1.013 1.00 0.00 C ATOM 136 C CYS A 10 -0.142 3.858 -1.360 1.00 0.00 C ATOM 137 O CYS A 10 1.029 3.598 -1.079 1.00 0.00 O ATOM 138 CB CYS A 10 -1.534 2.916 0.497 1.00 0.00 C ATOM 139 SG CYS A 10 -1.225 4.546 1.245 1.00 0.00 S ATOM 0 H CYS A 10 -0.538 0.947 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.167 3.147 -1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.572 2.634 0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.912 2.172 0.995 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.357 5.091 1.580 1.00 0.00 H new ATOM 144 N PRO A 11 -0.476 4.981 -2.001 1.00 0.00 N ATOM 145 CA PRO A 11 0.508 5.982 -2.386 1.00 0.00 C ATOM 146 C PRO A 11 0.762 7.010 -1.281 1.00 0.00 C ATOM 147 O PRO A 11 1.577 7.918 -1.446 1.00 0.00 O ATOM 148 CB PRO A 11 -0.145 6.638 -3.594 1.00 0.00 C ATOM 149 CG PRO A 11 -1.611 6.563 -3.321 1.00 0.00 C ATOM 150 CD PRO A 11 -1.831 5.346 -2.451 1.00 0.00 C ATOM 0 HA PRO A 11 1.488 5.549 -2.587 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.184 7.671 -3.710 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.113 6.116 -4.516 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.957 7.466 -2.818 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.174 6.481 -4.251 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.485 5.571 -1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.298 4.535 -3.010 1.00 0.00 H new ATOM 158 N ASP A 12 0.049 6.875 -0.167 1.00 0.00 N ATOM 159 CA ASP A 12 0.175 7.825 0.940 1.00 0.00 C ATOM 160 C ASP A 12 1.087 7.285 2.041 1.00 0.00 C ATOM 161 O ASP A 12 2.076 7.922 2.403 1.00 0.00 O ATOM 162 CB ASP A 12 -1.203 8.164 1.518 1.00 0.00 C ATOM 163 CG ASP A 12 -1.128 9.162 2.659 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.567 10.261 2.462 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.630 8.854 3.759 1.00 0.00 O ATOM 0 H ASP A 12 -0.620 6.122 -0.004 1.00 0.00 H new ATOM 0 HA ASP A 12 0.627 8.734 0.543 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.835 8.569 0.727 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.680 7.250 1.871 1.00 0.00 H new ATOM 170 N CYS A 13 0.778 6.094 2.541 1.00 0.00 N ATOM 171 CA CYS A 13 1.585 5.468 3.581 1.00 0.00 C ATOM 172 C CYS A 13 2.541 4.447 2.982 1.00 0.00 C ATOM 173 O CYS A 13 3.398 3.901 3.683 1.00 0.00 O ATOM 174 CB CYS A 13 0.691 4.776 4.617 1.00 0.00 C ATOM 175 SG CYS A 13 -0.937 5.555 4.881 1.00 0.00 S ATOM 0 H CYS A 13 -0.026 5.542 2.242 1.00 0.00 H new ATOM 0 HA CYS A 13 2.161 6.253 4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.536 3.743 4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.221 4.747 5.569 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.873 4.761 4.451 1.00 0.00 H new ATOM 180 N ASP A 14 2.300 4.115 1.716 1.00 0.00 N ATOM 181 CA ASP A 14 3.045 3.068 1.016 1.00 0.00 C ATOM 182 C ASP A 14 2.655 1.701 1.557 1.00 0.00 C ATOM 183 O ASP A 14 3.455 0.763 1.567 1.00 0.00 O ATOM 184 CB ASP A 14 4.560 3.274 1.120 1.00 0.00 C ATOM 185 CG ASP A 14 5.300 2.700 -0.071 1.00 0.00 C ATOM 186 OD1 ASP A 14 4.998 3.103 -1.213 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.189 1.844 0.127 1.00 0.00 O ATOM 0 H ASP A 14 1.583 4.563 1.145 1.00 0.00 H new ATOM 0 HA ASP A 14 2.784 3.125 -0.041 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.775 4.340 1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.927 2.805 2.033 1.00 0.00 H new ATOM 192 N TRP A 15 1.394 1.589 1.959 1.00 0.00 N ATOM 193 CA TRP A 15 0.847 0.332 2.449 1.00 0.00 C ATOM 194 C TRP A 15 0.639 -0.626 1.291 1.00 0.00 C ATOM 195 O TRP A 15 0.220 -0.217 0.212 1.00 0.00 O ATOM 196 CB TRP A 15 -0.482 0.576 3.158 1.00 0.00 C ATOM 197 CG TRP A 15 -0.375 0.548 4.648 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.349 1.624 5.484 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.283 -0.613 5.478 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.238 1.204 6.786 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.200 -0.164 6.810 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.265 -1.988 5.230 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.096 -1.041 7.886 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.162 -2.858 6.299 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.080 -2.381 7.614 1.00 0.00 C ATOM 0 H TRP A 15 0.728 2.361 1.954 1.00 0.00 H new ATOM 0 HA TRP A 15 1.552 -0.105 3.157 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.878 1.543 2.848 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.200 -0.180 2.839 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.407 2.655 5.168 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.191 1.813 7.603 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.330 -2.365 4.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.030 -0.676 8.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.144 -3.923 6.118 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.003 -3.086 8.429 1.00 0.00 H new ATOM 216 N SER A 16 0.990 -1.877 1.488 1.00 0.00 N ATOM 217 CA SER A 16 0.897 -2.849 0.418 1.00 0.00 C ATOM 218 C SER A 16 -0.131 -3.921 0.741 1.00 0.00 C ATOM 219 O SER A 16 -0.186 -4.430 1.861 1.00 0.00 O ATOM 220 CB SER A 16 2.266 -3.476 0.167 1.00 0.00 C ATOM 221 OG SER A 16 3.269 -2.852 0.959 1.00 0.00 O ATOM 0 H SER A 16 1.340 -2.245 2.372 1.00 0.00 H new ATOM 0 HA SER A 16 0.570 -2.337 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.229 -4.541 0.395 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.523 -3.385 -0.888 1.00 0.00 H new ATOM 0 HG SER A 16 4.136 -3.273 0.781 1.00 0.00 H new ATOM 227 N PHE A 17 -0.979 -4.218 -0.232 1.00 0.00 N ATOM 228 CA PHE A 17 -2.042 -5.191 -0.059 1.00 0.00 C ATOM 229 C PHE A 17 -2.098 -6.129 -1.254 1.00 0.00 C ATOM 230 O PHE A 17 -1.999 -5.691 -2.400 1.00 0.00 O ATOM 231 CB PHE A 17 -3.392 -4.484 0.095 1.00 0.00 C ATOM 232 CG PHE A 17 -3.415 -3.454 1.188 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.070 -2.138 0.925 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.777 -3.804 2.476 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.085 -1.193 1.929 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.793 -2.863 3.484 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.448 -1.556 3.211 1.00 0.00 C ATOM 0 H PHE A 17 -0.949 -3.793 -1.159 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.834 -5.768 0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.650 -4.004 -0.849 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.162 -5.230 0.295 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.787 -1.850 -0.076 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.050 -4.826 2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.813 -0.170 1.713 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.075 -3.149 4.486 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.462 -0.817 3.999 1.00 0.00 H new ATOM 247 N SER A 18 -2.276 -7.410 -0.990 1.00 0.00 N ATOM 248 CA SER A 18 -2.396 -8.393 -2.052 1.00 0.00 C ATOM 249 C SER A 18 -3.842 -8.455 -2.543 1.00 0.00 C ATOM 250 O SER A 18 -4.150 -9.101 -3.545 1.00 0.00 O ATOM 251 CB SER A 18 -1.945 -9.761 -1.544 1.00 0.00 C ATOM 252 OG SER A 18 -1.687 -9.723 -0.148 1.00 0.00 O ATOM 0 H SER A 18 -2.341 -7.795 -0.048 1.00 0.00 H new ATOM 0 HA SER A 18 -1.758 -8.102 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.714 -10.504 -1.756 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.046 -10.073 -2.076 1.00 0.00 H new ATOM 0 HG SER A 18 -1.401 -10.610 0.156 1.00 0.00 H new ATOM 258 N ARG A 19 -4.724 -7.776 -1.817 1.00 0.00 N ATOM 259 CA ARG A 19 -6.141 -7.736 -2.151 1.00 0.00 C ATOM 260 C ARG A 19 -6.613 -6.326 -2.358 1.00 0.00 C ATOM 261 O ARG A 19 -6.332 -5.418 -1.572 1.00 0.00 O ATOM 262 CB ARG A 19 -6.978 -8.402 -1.061 1.00 0.00 C ATOM 263 CG ARG A 19 -7.208 -9.883 -1.297 1.00 0.00 C ATOM 264 CD ARG A 19 -8.675 -10.200 -1.549 1.00 0.00 C ATOM 265 NE ARG A 19 -9.564 -9.573 -0.567 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.736 -10.084 -0.195 1.00 0.00 C ATOM 267 NH1 ARG A 19 -11.115 -11.278 -0.626 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.518 -9.417 0.640 1.00 0.00 N ATOM 0 H ARG A 19 -4.477 -7.241 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.269 -8.287 -3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.482 -8.268 -0.100 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.942 -7.898 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.615 -10.210 -2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.859 -10.446 -0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.949 -9.863 -2.549 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.819 -11.280 -1.526 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.268 -8.694 -0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.508 -11.812 -1.247 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.014 -11.663 -0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.223 -8.509 1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.415 -9.811 0.923 1.00 0.00 H new ATOM 282 N SER A 20 -7.347 -6.179 -3.431 1.00 0.00 N ATOM 283 CA SER A 20 -7.907 -4.925 -3.837 1.00 0.00 C ATOM 284 C SER A 20 -8.845 -4.365 -2.773 1.00 0.00 C ATOM 285 O SER A 20 -8.774 -3.184 -2.428 1.00 0.00 O ATOM 286 CB SER A 20 -8.642 -5.176 -5.136 1.00 0.00 C ATOM 287 OG SER A 20 -9.359 -6.396 -5.087 1.00 0.00 O ATOM 0 H SER A 20 -7.575 -6.950 -4.059 1.00 0.00 H new ATOM 0 HA SER A 20 -7.123 -4.180 -3.973 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.330 -4.354 -5.333 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.930 -5.201 -5.961 1.00 0.00 H new ATOM 0 HG SER A 20 -9.827 -6.535 -5.937 1.00 0.00 H new ATOM 293 N ASP A 21 -9.678 -5.239 -2.217 1.00 0.00 N ATOM 294 CA ASP A 21 -10.615 -4.860 -1.162 1.00 0.00 C ATOM 295 C ASP A 21 -9.875 -4.334 0.063 1.00 0.00 C ATOM 296 O ASP A 21 -10.322 -3.387 0.705 1.00 0.00 O ATOM 297 CB ASP A 21 -11.485 -6.063 -0.776 1.00 0.00 C ATOM 298 CG ASP A 21 -11.740 -6.162 0.718 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.680 -5.503 1.211 1.00 0.00 O ATOM 300 OD2 ASP A 21 -11.006 -6.910 1.398 1.00 0.00 O ATOM 0 H ASP A 21 -9.724 -6.223 -2.482 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.254 -4.063 -1.542 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.440 -5.995 -1.297 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.000 -6.978 -1.117 1.00 0.00 H new ATOM 305 N HIS A 22 -8.728 -4.935 0.362 1.00 0.00 N ATOM 306 CA HIS A 22 -7.930 -4.516 1.506 1.00 0.00 C ATOM 307 C HIS A 22 -7.370 -3.123 1.277 1.00 0.00 C ATOM 308 O HIS A 22 -7.438 -2.268 2.154 1.00 0.00 O ATOM 309 CB HIS A 22 -6.789 -5.497 1.759 1.00 0.00 C ATOM 310 CG HIS A 22 -7.111 -6.551 2.773 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.233 -7.291 2.956 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.225 -6.958 3.750 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.002 -8.120 4.022 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -6.786 -7.902 4.484 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.333 -5.710 -0.170 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.577 -4.501 2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.523 -5.980 0.819 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.912 -4.942 2.092 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.089 -7.240 2.403 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.229 -6.566 3.892 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -8.704 -8.838 4.421 1.00 0.00 H new ATOM 323 N LEU A 23 -6.884 -2.879 0.066 1.00 0.00 N ATOM 324 CA LEU A 23 -6.379 -1.567 -0.293 1.00 0.00 C ATOM 325 C LEU A 23 -7.500 -0.542 -0.248 1.00 0.00 C ATOM 326 O LEU A 23 -7.344 0.533 0.321 1.00 0.00 O ATOM 327 CB LEU A 23 -5.753 -1.584 -1.689 1.00 0.00 C ATOM 328 CG LEU A 23 -5.234 -0.228 -2.168 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.998 0.169 -1.384 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.938 -0.255 -3.659 1.00 0.00 C ATOM 0 H LEU A 23 -6.830 -3.573 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.610 -1.293 0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.929 -2.297 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.494 -1.947 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.011 0.517 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.639 1.136 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.245 0.237 -0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.220 -0.581 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.570 0.721 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.182 -1.012 -3.866 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.850 -0.494 -4.207 1.00 0.00 H new ATOM 342 N ALA A 24 -8.641 -0.901 -0.819 1.00 0.00 N ATOM 343 CA ALA A 24 -9.800 -0.021 -0.834 1.00 0.00 C ATOM 344 C ALA A 24 -10.302 0.257 0.580 1.00 0.00 C ATOM 345 O ALA A 24 -10.734 1.368 0.888 1.00 0.00 O ATOM 346 CB ALA A 24 -10.907 -0.628 -1.678 1.00 0.00 C ATOM 0 H ALA A 24 -8.789 -1.799 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.498 0.929 -1.274 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.769 0.039 -1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.551 -0.767 -2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.196 -1.592 -1.260 1.00 0.00 H new ATOM 352 N LEU A 25 -10.209 -0.747 1.444 1.00 0.00 N ATOM 353 CA LEU A 25 -10.638 -0.605 2.831 1.00 0.00 C ATOM 354 C LEU A 25 -9.692 0.322 3.588 1.00 0.00 C ATOM 355 O LEU A 25 -10.078 0.965 4.563 1.00 0.00 O ATOM 356 CB LEU A 25 -10.707 -1.982 3.507 1.00 0.00 C ATOM 357 CG LEU A 25 -10.171 -2.055 4.938 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.310 -2.296 5.916 1.00 0.00 C ATOM 359 CD2 LEU A 25 -9.128 -3.152 5.055 1.00 0.00 C ATOM 0 H LEU A 25 -9.840 -1.669 1.209 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.634 -0.162 2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.746 -2.310 3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.151 -2.693 2.895 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.700 -1.103 5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.914 -2.346 6.930 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.028 -1.479 5.846 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.805 -3.236 5.673 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.756 -3.192 6.079 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.577 -4.110 4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.301 -2.942 4.376 1.00 0.00 H new ATOM 371 N HIS A 26 -8.459 0.407 3.113 1.00 0.00 N ATOM 372 CA HIS A 26 -7.462 1.269 3.721 1.00 0.00 C ATOM 373 C HIS A 26 -7.540 2.677 3.128 1.00 0.00 C ATOM 374 O HIS A 26 -7.450 3.676 3.843 1.00 0.00 O ATOM 375 CB HIS A 26 -6.061 0.673 3.512 1.00 0.00 C ATOM 376 CG HIS A 26 -4.941 1.611 3.845 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.576 1.942 5.124 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.123 2.321 3.026 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.575 2.826 5.047 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.258 3.098 3.792 1.00 0.00 N ATOM 0 H HIS A 26 -8.125 -0.115 2.303 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.659 1.339 4.791 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.964 -0.223 4.125 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.962 0.361 2.472 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.993 1.579 5.981 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.141 2.288 1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.086 3.264 5.904 1.00 0.00 H new ATOM 388 N ARG A 27 -7.659 2.746 1.808 1.00 0.00 N ATOM 389 CA ARG A 27 -7.659 4.019 1.094 1.00 0.00 C ATOM 390 C ARG A 27 -8.997 4.741 1.212 1.00 0.00 C ATOM 391 O ARG A 27 -9.180 5.812 0.634 1.00 0.00 O ATOM 392 CB ARG A 27 -7.304 3.798 -0.376 1.00 0.00 C ATOM 393 CG ARG A 27 -5.898 3.254 -0.577 1.00 0.00 C ATOM 394 CD ARG A 27 -5.106 4.043 -1.611 1.00 0.00 C ATOM 395 NE ARG A 27 -5.618 5.400 -1.814 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.569 6.049 -2.982 1.00 0.00 C ATOM 397 NH1 ARG A 27 -5.028 5.471 -4.048 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.048 7.283 -3.077 1.00 0.00 N ATOM 0 H ARG A 27 -7.758 1.929 1.205 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.904 4.655 1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.021 3.105 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.402 4.742 -0.913 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.366 3.273 0.374 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.957 2.211 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.064 4.098 -1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.125 3.508 -2.560 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.037 5.879 -1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.647 4.527 -3.978 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.993 5.971 -4.937 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.454 7.737 -2.259 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.010 7.778 -3.968 1.00 0.00 H new ATOM 412 N LYS A 28 -9.897 4.206 2.025 1.00 0.00 N ATOM 413 CA LYS A 28 -11.173 4.859 2.280 1.00 0.00 C ATOM 414 C LYS A 28 -10.953 6.171 3.030 1.00 0.00 C ATOM 415 O LYS A 28 -11.671 7.145 2.823 1.00 0.00 O ATOM 416 CB LYS A 28 -12.101 3.935 3.076 1.00 0.00 C ATOM 417 CG LYS A 28 -11.598 3.610 4.476 1.00 0.00 C ATOM 418 CD LYS A 28 -12.744 3.382 5.446 1.00 0.00 C ATOM 419 CE LYS A 28 -13.132 4.666 6.159 1.00 0.00 C ATOM 420 NZ LYS A 28 -14.531 4.618 6.654 1.00 0.00 N ATOM 0 H LYS A 28 -9.767 3.323 2.519 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.648 5.079 1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.083 4.402 3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.233 3.005 2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.970 2.720 4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.973 4.427 4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.606 2.989 4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.457 2.629 6.180 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.455 4.836 6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.015 5.510 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.760 5.511 7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.179 4.481 5.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.636 3.828 7.322 1.00 0.00 H new ATOM 434 N ARG A 29 -9.911 6.202 3.855 1.00 0.00 N ATOM 435 CA ARG A 29 -9.554 7.391 4.601 1.00 0.00 C ATOM 436 C ARG A 29 -8.556 8.239 3.818 1.00 0.00 C ATOM 437 O ARG A 29 -7.885 9.106 4.374 1.00 0.00 O ATOM 438 CB ARG A 29 -8.974 7.002 5.962 1.00 0.00 C ATOM 439 CG ARG A 29 -7.640 6.268 5.885 1.00 0.00 C ATOM 440 CD ARG A 29 -6.550 6.993 6.666 1.00 0.00 C ATOM 441 NE ARG A 29 -7.089 7.755 7.795 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.551 8.881 8.267 1.00 0.00 C ATOM 443 NH1 ARG A 29 -5.419 9.353 7.754 1.00 0.00 N ATOM 444 NH2 ARG A 29 -7.144 9.528 9.264 1.00 0.00 N ATOM 0 H ARG A 29 -9.297 5.405 4.021 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.454 7.985 4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.846 7.904 6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.693 6.371 6.484 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.758 5.258 6.277 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.337 6.172 4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.825 6.267 7.034 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.015 7.667 5.998 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.931 7.402 8.250 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.956 8.854 6.995 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.013 10.214 8.120 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.008 9.164 9.666 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.736 10.389 9.627 1.00 0.00 H new ATOM 458 N HIS A 30 -8.464 7.981 2.522 1.00 0.00 N ATOM 459 CA HIS A 30 -7.557 8.721 1.657 1.00 0.00 C ATOM 460 C HIS A 30 -8.336 9.447 0.568 1.00 0.00 C ATOM 461 O HIS A 30 -7.761 9.934 -0.405 1.00 0.00 O ATOM 462 CB HIS A 30 -6.537 7.776 1.015 1.00 0.00 C ATOM 463 CG HIS A 30 -5.503 7.236 1.961 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.053 7.896 3.082 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.818 6.064 1.920 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.127 7.121 3.670 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.946 5.997 3.004 1.00 0.00 N ATOM 0 H HIS A 30 -9.008 7.262 2.045 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.028 9.454 2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.070 6.939 0.564 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.031 8.304 0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.932 5.302 1.164 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.598 7.385 4.574 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.303 5.239 3.234 1.00 0.00 H new