USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 119:sc= -0.473 USER MOD Set 1.2: A 16 CYS SG : rot -53:sc= -1.45 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -5.45 K(o=-7.8,f=-9.6) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.393 K(o=-7.8,f=-9.9) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -109:sc= -0.358 (180deg=-2.75!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 24 ASN : amide:sc= -0.0488 X(o=-0.049,f=-0.049) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -7.331 -7.494 -4.247 1.00 0.00 N ATOM 82 CA LYS A 9 -7.619 -6.071 -4.381 1.00 0.00 C ATOM 83 C LYS A 9 -7.112 -5.536 -5.716 1.00 0.00 C ATOM 84 O LYS A 9 -6.066 -5.948 -6.220 1.00 0.00 O ATOM 85 CB LYS A 9 -6.980 -5.290 -3.230 1.00 0.00 C ATOM 86 CG LYS A 9 -7.713 -5.444 -1.909 1.00 0.00 C ATOM 87 CD LYS A 9 -7.289 -6.707 -1.180 1.00 0.00 C ATOM 88 CE LYS A 9 -8.132 -6.942 0.065 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.573 -6.240 1.253 1.00 0.00 N ATOM 0 HA LYS A 9 -8.700 -5.940 -4.345 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.949 -5.622 -3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.944 -4.233 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.516 -4.576 -1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.788 -5.470 -2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.380 -7.563 -1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.238 -6.632 -0.900 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.150 -6.597 -0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.189 -8.011 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.175 -6.425 2.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.611 -6.587 1.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.542 -5.217 1.069 1.00 0.00 H new ATOM 103 N PRO A 10 -7.867 -4.596 -6.303 1.00 0.00 N ATOM 104 CA PRO A 10 -7.511 -3.983 -7.587 1.00 0.00 C ATOM 105 C PRO A 10 -6.292 -3.075 -7.478 1.00 0.00 C ATOM 106 O PRO A 10 -5.847 -2.495 -8.469 1.00 0.00 O ATOM 107 CB PRO A 10 -8.755 -3.167 -7.947 1.00 0.00 C ATOM 108 CG PRO A 10 -9.406 -2.872 -6.639 1.00 0.00 C ATOM 109 CD PRO A 10 -9.125 -4.058 -5.759 1.00 0.00 C ATOM 0 HA PRO A 10 -7.243 -4.730 -8.334 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.489 -2.250 -8.472 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.421 -3.728 -8.603 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.005 -1.958 -6.201 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.479 -2.723 -6.762 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.019 -3.767 -4.714 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.929 -4.792 -5.805 1.00 0.00 H new ATOM 117 N TYR A 11 -5.755 -2.956 -6.269 1.00 0.00 N ATOM 118 CA TYR A 11 -4.587 -2.116 -6.030 1.00 0.00 C ATOM 119 C TYR A 11 -3.488 -2.900 -5.319 1.00 0.00 C ATOM 120 O TYR A 11 -3.626 -3.263 -4.151 1.00 0.00 O ATOM 121 CB TYR A 11 -4.975 -0.891 -5.200 1.00 0.00 C ATOM 122 CG TYR A 11 -6.134 -0.111 -5.776 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.956 0.735 -6.864 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.409 -0.219 -5.233 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.013 1.450 -7.393 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.471 0.491 -5.757 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.268 1.324 -6.837 1.00 0.00 C ATOM 128 OH TYR A 11 -9.324 2.035 -7.360 1.00 0.00 O ATOM 0 H TYR A 11 -6.110 -3.431 -5.439 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.205 -1.786 -6.996 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.231 -1.213 -4.191 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.111 -0.232 -5.115 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.975 0.835 -7.303 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.572 -0.870 -4.386 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.857 2.104 -8.238 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.455 0.394 -5.323 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.138 1.832 -6.854 1.00 0.00 H new ATOM 138 N SER A 12 -2.397 -3.157 -6.033 1.00 0.00 N ATOM 139 CA SER A 12 -1.275 -3.901 -5.472 1.00 0.00 C ATOM 140 C SER A 12 0.025 -3.115 -5.619 1.00 0.00 C ATOM 141 O SER A 12 0.160 -2.277 -6.511 1.00 0.00 O ATOM 142 CB SER A 12 -1.142 -5.260 -6.161 1.00 0.00 C ATOM 143 OG SER A 12 -1.033 -5.112 -7.566 1.00 0.00 O ATOM 0 H SER A 12 -2.266 -2.861 -7.000 1.00 0.00 H new ATOM 0 HA SER A 12 -1.468 -4.057 -4.411 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.264 -5.781 -5.778 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.008 -5.878 -5.924 1.00 0.00 H new ATOM 0 HG SER A 12 -0.947 -5.995 -7.982 1.00 0.00 H new ATOM 149 N CYS A 13 0.979 -3.391 -4.736 1.00 0.00 N ATOM 150 CA CYS A 13 2.268 -2.711 -4.764 1.00 0.00 C ATOM 151 C CYS A 13 3.372 -3.658 -5.226 1.00 0.00 C ATOM 152 O CYS A 13 3.625 -4.686 -4.597 1.00 0.00 O ATOM 153 CB CYS A 13 2.605 -2.154 -3.380 1.00 0.00 C ATOM 154 SG CYS A 13 4.051 -1.046 -3.356 1.00 0.00 S ATOM 0 H CYS A 13 0.883 -4.082 -3.992 1.00 0.00 H new ATOM 0 HA CYS A 13 2.200 -1.886 -5.473 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.740 -1.613 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.787 -2.986 -2.700 1.00 0.00 H new ATOM 0 HG CYS A 13 3.687 0.134 -2.949 1.00 0.00 H new ATOM 159 N ALA A 14 4.026 -3.304 -6.327 1.00 0.00 N ATOM 160 CA ALA A 14 5.104 -4.120 -6.871 1.00 0.00 C ATOM 161 C ALA A 14 6.440 -3.765 -6.228 1.00 0.00 C ATOM 162 O ALA A 14 7.491 -3.879 -6.857 1.00 0.00 O ATOM 163 CB ALA A 14 5.182 -3.953 -8.382 1.00 0.00 C ATOM 0 H ALA A 14 3.828 -2.457 -6.860 1.00 0.00 H new ATOM 0 HA ALA A 14 4.887 -5.163 -6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.992 -4.568 -8.775 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.239 -4.264 -8.832 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.371 -2.907 -8.623 1.00 0.00 H new ATOM 169 N GLU A 15 6.391 -3.333 -4.972 1.00 0.00 N ATOM 170 CA GLU A 15 7.598 -2.959 -4.245 1.00 0.00 C ATOM 171 C GLU A 15 7.698 -3.722 -2.927 1.00 0.00 C ATOM 172 O GLU A 15 8.700 -4.385 -2.655 1.00 0.00 O ATOM 173 CB GLU A 15 7.614 -1.452 -3.978 1.00 0.00 C ATOM 174 CG GLU A 15 8.814 -0.990 -3.169 1.00 0.00 C ATOM 175 CD GLU A 15 9.192 0.450 -3.457 1.00 0.00 C ATOM 176 OE1 GLU A 15 8.318 1.331 -3.327 1.00 0.00 O ATOM 177 OE2 GLU A 15 10.364 0.695 -3.814 1.00 0.00 O ATOM 0 H GLU A 15 5.528 -3.233 -4.437 1.00 0.00 H new ATOM 0 HA GLU A 15 8.458 -3.220 -4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.603 -0.923 -4.931 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.702 -1.175 -3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.595 -1.099 -2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.665 -1.636 -3.387 1.00 0.00 H new ATOM 184 N CYS A 16 6.654 -3.622 -2.112 1.00 0.00 N ATOM 185 CA CYS A 16 6.622 -4.301 -0.822 1.00 0.00 C ATOM 186 C CYS A 16 5.643 -5.471 -0.847 1.00 0.00 C ATOM 187 O CYS A 16 5.576 -6.260 0.096 1.00 0.00 O ATOM 188 CB CYS A 16 6.233 -3.319 0.284 1.00 0.00 C ATOM 189 SG CYS A 16 4.566 -2.608 0.095 1.00 0.00 S ATOM 0 H CYS A 16 5.818 -3.077 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 16 7.620 -4.690 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.292 -3.829 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.961 -2.509 0.308 1.00 0.00 H new ATOM 0 HG CYS A 16 4.447 -2.091 -1.092 1.00 0.00 H new ATOM 194 N LYS A 17 4.884 -5.577 -1.933 1.00 0.00 N ATOM 195 CA LYS A 17 3.909 -6.651 -2.083 1.00 0.00 C ATOM 196 C LYS A 17 2.746 -6.470 -1.112 1.00 0.00 C ATOM 197 O LYS A 17 2.377 -7.397 -0.393 1.00 0.00 O ATOM 198 CB LYS A 17 4.575 -8.009 -1.850 1.00 0.00 C ATOM 199 CG LYS A 17 5.953 -8.127 -2.478 1.00 0.00 C ATOM 200 CD LYS A 17 5.865 -8.505 -3.947 1.00 0.00 C ATOM 201 CE LYS A 17 5.784 -7.274 -4.837 1.00 0.00 C ATOM 202 NZ LYS A 17 7.093 -6.571 -4.931 1.00 0.00 N ATOM 0 H LYS A 17 4.925 -4.932 -2.722 1.00 0.00 H new ATOM 0 HA LYS A 17 3.519 -6.614 -3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.658 -8.184 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.933 -8.793 -2.253 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.483 -7.180 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.535 -8.877 -1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.737 -9.098 -4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.988 -9.131 -4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.457 -7.568 -5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.032 -6.590 -4.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.043 -5.672 -4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.838 -7.168 -4.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.314 -6.381 -5.929 1.00 0.00 H new ATOM 216 N GLU A 18 2.173 -5.271 -1.100 1.00 0.00 N ATOM 217 CA GLU A 18 1.052 -4.970 -0.218 1.00 0.00 C ATOM 218 C GLU A 18 -0.216 -4.699 -1.022 1.00 0.00 C ATOM 219 O GLU A 18 -0.163 -4.139 -2.118 1.00 0.00 O ATOM 220 CB GLU A 18 1.377 -3.762 0.664 1.00 0.00 C ATOM 221 CG GLU A 18 0.502 -3.659 1.902 1.00 0.00 C ATOM 222 CD GLU A 18 0.633 -2.318 2.598 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.682 -1.662 2.432 1.00 0.00 O ATOM 224 OE2 GLU A 18 -0.315 -1.926 3.310 1.00 0.00 O ATOM 0 H GLU A 18 2.466 -4.493 -1.691 1.00 0.00 H new ATOM 0 HA GLU A 18 0.880 -5.839 0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.421 -3.818 0.971 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.266 -2.852 0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.539 -3.818 1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.769 -4.454 2.599 1.00 0.00 H new ATOM 231 N THR A 19 -1.357 -5.101 -0.471 1.00 0.00 N ATOM 232 CA THR A 19 -2.639 -4.905 -1.136 1.00 0.00 C ATOM 233 C THR A 19 -3.432 -3.779 -0.481 1.00 0.00 C ATOM 234 O THR A 19 -3.300 -3.529 0.717 1.00 0.00 O ATOM 235 CB THR A 19 -3.485 -6.192 -1.118 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.681 -6.629 0.231 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.812 -7.294 -1.921 1.00 0.00 C ATOM 0 H THR A 19 -1.419 -5.565 0.435 1.00 0.00 H new ATOM 0 HA THR A 19 -2.421 -4.638 -2.170 1.00 0.00 H new ATOM 0 HB THR A 19 -4.451 -5.972 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.221 -7.447 0.235 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.428 -8.193 -1.893 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.691 -6.969 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.834 -7.512 -1.492 1.00 0.00 H new ATOM 245 N PHE A 20 -4.256 -3.103 -1.274 1.00 0.00 N ATOM 246 CA PHE A 20 -5.071 -2.003 -0.771 1.00 0.00 C ATOM 247 C PHE A 20 -6.465 -2.031 -1.391 1.00 0.00 C ATOM 248 O PHE A 20 -6.639 -1.718 -2.569 1.00 0.00 O ATOM 249 CB PHE A 20 -4.395 -0.663 -1.067 1.00 0.00 C ATOM 250 CG PHE A 20 -2.948 -0.619 -0.667 1.00 0.00 C ATOM 251 CD1 PHE A 20 -1.985 -1.259 -1.430 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.552 0.062 0.473 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.653 -1.221 -1.062 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.221 0.103 0.845 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.270 -0.538 0.075 1.00 0.00 C ATOM 0 H PHE A 20 -4.377 -3.297 -2.268 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.171 -2.121 0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.475 -0.453 -2.134 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.932 0.129 -0.545 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.278 -1.793 -2.322 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.291 0.566 1.078 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.088 -1.726 -1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.925 0.636 1.737 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.771 -0.505 0.362 1.00 0.00 H new ATOM 265 N SER A 21 -7.455 -2.408 -0.588 1.00 0.00 N ATOM 266 CA SER A 21 -8.834 -2.481 -1.058 1.00 0.00 C ATOM 267 C SER A 21 -9.268 -1.157 -1.678 1.00 0.00 C ATOM 268 O SER A 21 -10.091 -1.127 -2.593 1.00 0.00 O ATOM 269 CB SER A 21 -9.769 -2.849 0.096 1.00 0.00 C ATOM 270 OG SER A 21 -11.120 -2.879 -0.333 1.00 0.00 O ATOM 0 H SER A 21 -7.328 -2.667 0.390 1.00 0.00 H new ATOM 0 HA SER A 21 -8.891 -3.255 -1.823 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.490 -3.823 0.498 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.657 -2.126 0.904 1.00 0.00 H new ATOM 0 HG SER A 21 -11.698 -3.118 0.422 1.00 0.00 H new ATOM 276 N ASP A 22 -8.708 -0.063 -1.172 1.00 0.00 N ATOM 277 CA ASP A 22 -9.035 1.266 -1.676 1.00 0.00 C ATOM 278 C ASP A 22 -7.791 1.963 -2.217 1.00 0.00 C ATOM 279 O ASP A 22 -6.699 1.821 -1.668 1.00 0.00 O ATOM 280 CB ASP A 22 -9.669 2.112 -0.570 1.00 0.00 C ATOM 281 CG ASP A 22 -10.737 1.357 0.196 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.463 0.557 -0.431 1.00 0.00 O ATOM 283 OD2 ASP A 22 -10.848 1.566 1.422 1.00 0.00 O ATOM 0 H ASP A 22 -8.026 -0.071 -0.414 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.750 1.153 -2.491 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.893 2.440 0.122 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.106 3.009 -1.008 1.00 0.00 H new ATOM 288 N ASN A 23 -7.964 2.717 -3.298 1.00 0.00 N ATOM 289 CA ASN A 23 -6.855 3.435 -3.915 1.00 0.00 C ATOM 290 C ASN A 23 -6.239 4.430 -2.936 1.00 0.00 C ATOM 291 O ASN A 23 -5.036 4.403 -2.683 1.00 0.00 O ATOM 292 CB ASN A 23 -7.330 4.167 -5.172 1.00 0.00 C ATOM 293 CG ASN A 23 -6.193 4.847 -5.910 1.00 0.00 C ATOM 294 OD1 ASN A 23 -5.134 4.256 -6.120 1.00 0.00 O ATOM 295 ND2 ASN A 23 -6.408 6.096 -6.306 1.00 0.00 N ATOM 0 H ASN A 23 -8.862 2.846 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.093 2.707 -4.193 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.819 3.457 -5.839 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.077 4.911 -4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.679 6.605 -6.806 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.302 6.546 -6.110 1.00 0.00 H new ATOM 302 N ASN A 24 -7.075 5.306 -2.388 1.00 0.00 N ATOM 303 CA ASN A 24 -6.613 6.310 -1.436 1.00 0.00 C ATOM 304 C ASN A 24 -5.487 5.758 -0.566 1.00 0.00 C ATOM 305 O ASN A 24 -4.393 6.319 -0.520 1.00 0.00 O ATOM 306 CB ASN A 24 -7.772 6.777 -0.553 1.00 0.00 C ATOM 307 CG ASN A 24 -8.890 7.413 -1.356 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.688 8.420 -2.034 1.00 0.00 O ATOM 309 ND2 ASN A 24 -10.079 6.825 -1.282 1.00 0.00 N ATOM 0 H ASN A 24 -8.075 5.341 -2.587 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.229 7.160 -2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.166 5.927 0.004 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.401 7.494 0.180 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.870 7.207 -1.800 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.201 5.991 -0.707 1.00 0.00 H new ATOM 316 N ARG A 25 -5.764 4.654 0.121 1.00 0.00 N ATOM 317 CA ARG A 25 -4.776 4.026 0.989 1.00 0.00 C ATOM 318 C ARG A 25 -3.476 3.764 0.233 1.00 0.00 C ATOM 319 O ARG A 25 -2.386 4.019 0.745 1.00 0.00 O ATOM 320 CB ARG A 25 -5.323 2.714 1.554 1.00 0.00 C ATOM 321 CG ARG A 25 -6.365 2.908 2.643 1.00 0.00 C ATOM 322 CD ARG A 25 -6.783 1.581 3.258 1.00 0.00 C ATOM 323 NE ARG A 25 -8.084 1.667 3.914 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.254 2.113 5.154 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.210 2.511 5.867 1.00 0.00 N ATOM 326 NH2 ARG A 25 -9.470 2.161 5.683 1.00 0.00 N ATOM 0 H ARG A 25 -6.665 4.176 0.093 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.566 4.709 1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.762 2.134 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.496 2.128 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.964 3.560 3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.239 3.409 2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.819 0.817 2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.032 1.265 3.982 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.908 1.368 3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.274 2.475 5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.343 2.853 6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.276 1.855 5.138 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.599 2.504 6.635 1.00 0.00 H new ATOM 340 N LEU A 26 -3.601 3.254 -0.987 1.00 0.00 N ATOM 341 CA LEU A 26 -2.436 2.956 -1.814 1.00 0.00 C ATOM 342 C LEU A 26 -1.679 4.232 -2.167 1.00 0.00 C ATOM 343 O LEU A 26 -0.457 4.299 -2.031 1.00 0.00 O ATOM 344 CB LEU A 26 -2.865 2.235 -3.093 1.00 0.00 C ATOM 345 CG LEU A 26 -1.749 1.905 -4.084 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.995 0.659 -3.645 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.316 1.722 -5.484 1.00 0.00 C ATOM 0 H LEU A 26 -4.496 3.038 -1.426 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.772 2.307 -1.243 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.362 1.306 -2.813 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.606 2.851 -3.603 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.048 2.740 -4.103 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.205 0.440 -4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.556 0.827 -2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.684 -0.184 -3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.507 1.488 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.038 0.906 -5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.809 2.641 -5.800 1.00 0.00 H new ATOM 359 N VAL A 27 -2.413 5.245 -2.617 1.00 0.00 N ATOM 360 CA VAL A 27 -1.811 6.521 -2.986 1.00 0.00 C ATOM 361 C VAL A 27 -0.876 7.024 -1.892 1.00 0.00 C ATOM 362 O VAL A 27 0.289 7.327 -2.149 1.00 0.00 O ATOM 363 CB VAL A 27 -2.885 7.590 -3.259 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.237 8.922 -3.603 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.816 7.137 -4.374 1.00 0.00 C ATOM 0 H VAL A 27 -3.425 5.207 -2.735 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.240 6.349 -3.898 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.477 7.724 -2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.011 9.665 -3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.615 9.250 -2.770 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.619 8.807 -4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.569 7.904 -4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.240 6.973 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.307 6.208 -4.083 1.00 0.00 H new ATOM 375 N GLN A 28 -1.394 7.110 -0.671 1.00 0.00 N ATOM 376 CA GLN A 28 -0.605 7.576 0.463 1.00 0.00 C ATOM 377 C GLN A 28 0.533 6.608 0.769 1.00 0.00 C ATOM 378 O GLN A 28 1.615 7.019 1.189 1.00 0.00 O ATOM 379 CB GLN A 28 -1.494 7.744 1.696 1.00 0.00 C ATOM 380 CG GLN A 28 -2.348 9.002 1.663 1.00 0.00 C ATOM 381 CD GLN A 28 -2.813 9.427 3.042 1.00 0.00 C ATOM 382 OE1 GLN A 28 -3.861 8.990 3.519 1.00 0.00 O ATOM 383 NE2 GLN A 28 -2.034 10.284 3.692 1.00 0.00 N ATOM 0 H GLN A 28 -2.357 6.863 -0.442 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.174 8.542 0.201 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.146 6.875 1.785 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -0.866 7.764 2.587 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.777 9.813 1.210 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.217 8.830 1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.174 10.621 3.259 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.296 10.605 4.624 1.00 0.00 H new ATOM 392 N HIS A 29 0.280 5.320 0.558 1.00 0.00 N ATOM 393 CA HIS A 29 1.284 4.293 0.812 1.00 0.00 C ATOM 394 C HIS A 29 2.429 4.392 -0.192 1.00 0.00 C ATOM 395 O HIS A 29 3.580 4.105 0.137 1.00 0.00 O ATOM 396 CB HIS A 29 0.650 2.903 0.744 1.00 0.00 C ATOM 397 CG HIS A 29 1.638 1.806 0.492 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.275 1.120 1.505 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.095 1.275 -0.666 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.083 0.216 0.980 1.00 0.00 C ATOM 401 NE2 HIS A 29 2.992 0.289 -0.335 1.00 0.00 N ATOM 0 H HIS A 29 -0.611 4.963 0.212 1.00 0.00 H new ATOM 0 HA HIS A 29 1.686 4.453 1.812 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.129 2.704 1.681 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.101 2.893 -0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.808 1.571 -1.664 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.711 -0.467 1.533 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.505 -0.293 -0.998 1.00 0.00 H new ATOM 409 N GLN A 30 2.104 4.799 -1.414 1.00 0.00 N ATOM 410 CA GLN A 30 3.106 4.934 -2.465 1.00 0.00 C ATOM 411 C GLN A 30 4.173 5.950 -2.072 1.00 0.00 C ATOM 412 O GLN A 30 5.369 5.660 -2.117 1.00 0.00 O ATOM 413 CB GLN A 30 2.445 5.353 -3.779 1.00 0.00 C ATOM 414 CG GLN A 30 1.642 4.243 -4.438 1.00 0.00 C ATOM 415 CD GLN A 30 1.436 4.473 -5.922 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.387 5.614 -6.384 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.313 3.389 -6.678 1.00 0.00 N ATOM 0 H GLN A 30 1.156 5.041 -1.701 1.00 0.00 H new ATOM 0 HA GLN A 30 3.586 3.965 -2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.788 6.202 -3.591 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.215 5.693 -4.471 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.154 3.292 -4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.671 4.162 -3.949 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.360 2.463 -6.253 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.172 3.482 -7.684 1.00 0.00 H new ATOM 426 N LYS A 31 3.734 7.144 -1.688 1.00 0.00 N ATOM 427 CA LYS A 31 4.650 8.204 -1.286 1.00 0.00 C ATOM 428 C LYS A 31 5.380 7.834 0.001 1.00 0.00 C ATOM 429 O LYS A 31 6.567 8.120 0.157 1.00 0.00 O ATOM 430 CB LYS A 31 3.889 9.518 -1.093 1.00 0.00 C ATOM 431 CG LYS A 31 3.021 9.540 0.154 1.00 0.00 C ATOM 432 CD LYS A 31 2.442 10.923 0.405 1.00 0.00 C ATOM 433 CE LYS A 31 1.146 11.132 -0.364 1.00 0.00 C ATOM 434 NZ LYS A 31 0.856 12.577 -0.580 1.00 0.00 N ATOM 0 H LYS A 31 2.748 7.402 -1.647 1.00 0.00 H new ATOM 0 HA LYS A 31 5.388 8.331 -2.078 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.605 10.339 -1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.261 9.696 -1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.211 8.819 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.612 9.230 1.016 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.259 11.054 1.471 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.167 11.681 0.111 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.210 10.626 -1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.322 10.674 0.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.035 12.677 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.770 13.055 0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.630 13.009 -1.123 1.00 0.00 H new ATOM 448 N MET A 32 4.664 7.194 0.920 1.00 0.00 N ATOM 449 CA MET A 32 5.245 6.782 2.192 1.00 0.00 C ATOM 450 C MET A 32 6.580 6.076 1.976 1.00 0.00 C ATOM 451 O MET A 32 7.458 6.108 2.839 1.00 0.00 O ATOM 452 CB MET A 32 4.283 5.859 2.942 1.00 0.00 C ATOM 453 CG MET A 32 3.257 6.604 3.780 1.00 0.00 C ATOM 454 SD MET A 32 2.036 5.504 4.524 1.00 0.00 S ATOM 455 CE MET A 32 0.906 6.691 5.246 1.00 0.00 C ATOM 0 H MET A 32 3.680 6.950 0.807 1.00 0.00 H new ATOM 0 HA MET A 32 5.419 7.677 2.790 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.763 5.227 2.222 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.858 5.197 3.590 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.769 7.157 4.567 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.747 7.337 3.155 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.093 6.163 5.744 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.439 7.305 5.972 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.498 7.328 4.462 1.00 0.00 H new ATOM 465 N HIS A 33 6.727 5.438 0.819 1.00 0.00 N ATOM 466 CA HIS A 33 7.956 4.724 0.490 1.00 0.00 C ATOM 467 C HIS A 33 9.126 5.693 0.350 1.00 0.00 C ATOM 468 O HIS A 33 10.258 5.374 0.718 1.00 0.00 O ATOM 469 CB HIS A 33 7.778 3.930 -0.805 1.00 0.00 C ATOM 470 CG HIS A 33 7.128 2.596 -0.605 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.444 1.754 0.440 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.173 1.960 -1.323 1.00 0.00 C ATOM 473 CE1 HIS A 33 6.713 0.657 0.356 1.00 0.00 C ATOM 474 NE2 HIS A 33 5.933 0.757 -0.706 1.00 0.00 N ATOM 0 H HIS A 33 6.011 5.401 0.094 1.00 0.00 H new ATOM 0 HA HIS A 33 8.175 4.033 1.304 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.179 4.516 -1.501 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.753 3.784 -1.269 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.135 1.948 1.165 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.690 2.330 -2.215 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.747 -0.179 1.039 1.00 0.00 H new