USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 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 12 CYS SG : rot 94:sc= 1.53 USER MOD Set 1.2: A 15 CYS SG : rot -40:sc= -3.44 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -0.993 K(o=-2.9,f=-4.7) USER MOD Set 1.4: A 29 MET CE :methyl -167:sc= -0.0308 (180deg=-0.284) USER MOD Set 2.1: A 8 LYS NZ :NH3+ -151:sc= -1.2 (180deg=-2.56!) USER MOD Set 2.2: A 11 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0405) USER MOD Single : A 13 SER OG : rot -38:sc= 0.458 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 140:sc= -0.0434 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc=-0.000157 K(o=-0.00016,f=-2.2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.172 K(o=-0.17,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.788 -13.549 0.080 1.00 0.00 N ATOM 67 CA LYS A 8 -4.162 -12.150 0.249 1.00 0.00 C ATOM 68 C LYS A 8 -4.298 -11.456 -1.103 1.00 0.00 C ATOM 69 O LYS A 8 -3.554 -11.728 -2.045 1.00 0.00 O ATOM 70 CB LYS A 8 -3.123 -11.423 1.105 1.00 0.00 C ATOM 71 CG LYS A 8 -3.225 -11.742 2.586 1.00 0.00 C ATOM 72 CD LYS A 8 -2.527 -13.049 2.924 1.00 0.00 C ATOM 73 CE LYS A 8 -1.017 -12.874 2.991 1.00 0.00 C ATOM 74 NZ LYS A 8 -0.373 -13.106 1.669 1.00 0.00 N ATOM 0 HA LYS A 8 -5.128 -12.116 0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.126 -11.687 0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.237 -10.348 0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.782 -10.932 3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.274 -11.804 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.894 -13.422 3.880 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.774 -13.799 2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.783 -11.867 3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.603 -13.567 3.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.594 -13.461 1.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.924 -13.806 1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.339 -12.212 1.138 1.00 0.00 H new ATOM 88 N PRO A 9 -5.269 -10.536 -1.202 1.00 0.00 N ATOM 89 CA PRO A 9 -5.524 -9.783 -2.434 1.00 0.00 C ATOM 90 C PRO A 9 -4.413 -8.785 -2.743 1.00 0.00 C ATOM 91 O PRO A 9 -3.958 -8.679 -3.882 1.00 0.00 O ATOM 92 CB PRO A 9 -6.834 -9.049 -2.137 1.00 0.00 C ATOM 93 CG PRO A 9 -6.873 -8.929 -0.653 1.00 0.00 C ATOM 94 CD PRO A 9 -6.194 -10.161 -0.120 1.00 0.00 C ATOM 0 HA PRO A 9 -5.573 -10.434 -3.307 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.856 -8.069 -2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.693 -9.605 -2.512 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.360 -8.026 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.900 -8.863 -0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.663 -9.957 0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.910 -10.956 0.090 1.00 0.00 H new ATOM 102 N PHE A 10 -3.979 -8.054 -1.721 1.00 0.00 N ATOM 103 CA PHE A 10 -2.921 -7.064 -1.884 1.00 0.00 C ATOM 104 C PHE A 10 -1.716 -7.408 -1.013 1.00 0.00 C ATOM 105 O PHE A 10 -1.755 -7.260 0.209 1.00 0.00 O ATOM 106 CB PHE A 10 -3.440 -5.669 -1.528 1.00 0.00 C ATOM 107 CG PHE A 10 -4.787 -5.363 -2.116 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.904 -4.927 -3.426 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.938 -5.511 -1.359 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.142 -4.645 -3.971 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.180 -5.230 -1.898 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.282 -4.796 -3.205 1.00 0.00 C ATOM 0 H PHE A 10 -4.344 -8.129 -0.771 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.607 -7.072 -2.928 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.496 -5.577 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.724 -4.924 -1.874 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.016 -4.806 -4.029 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.864 -5.850 -0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.218 -4.307 -4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.070 -5.350 -1.297 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.251 -4.575 -3.628 1.00 0.00 H new ATOM 122 N LYS A 11 -0.645 -7.868 -1.651 1.00 0.00 N ATOM 123 CA LYS A 11 0.573 -8.233 -0.938 1.00 0.00 C ATOM 124 C LYS A 11 1.744 -7.359 -1.378 1.00 0.00 C ATOM 125 O LYS A 11 2.302 -7.550 -2.459 1.00 0.00 O ATOM 126 CB LYS A 11 0.906 -9.707 -1.176 1.00 0.00 C ATOM 127 CG LYS A 11 2.273 -10.114 -0.654 1.00 0.00 C ATOM 128 CD LYS A 11 2.211 -10.534 0.805 1.00 0.00 C ATOM 129 CE LYS A 11 3.343 -11.485 1.161 1.00 0.00 C ATOM 130 NZ LYS A 11 3.103 -12.856 0.632 1.00 0.00 N ATOM 0 H LYS A 11 -0.596 -7.997 -2.662 1.00 0.00 H new ATOM 0 HA LYS A 11 0.402 -8.073 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.145 -10.324 -0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.858 -9.913 -2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.662 -10.937 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.968 -9.282 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.263 -9.651 1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.254 -11.015 1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.280 -11.100 0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.454 -11.528 2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.523 -13.555 1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.080 -13.025 0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.539 -12.947 -0.308 1.00 0.00 H new ATOM 144 N CYS A 12 2.113 -6.402 -0.533 1.00 0.00 N ATOM 145 CA CYS A 12 3.217 -5.500 -0.834 1.00 0.00 C ATOM 146 C CYS A 12 4.312 -6.221 -1.616 1.00 0.00 C ATOM 147 O CYS A 12 4.766 -7.294 -1.220 1.00 0.00 O ATOM 148 CB CYS A 12 3.796 -4.920 0.458 1.00 0.00 C ATOM 149 SG CYS A 12 5.062 -3.636 0.195 1.00 0.00 S ATOM 0 H CYS A 12 1.663 -6.232 0.366 1.00 0.00 H new ATOM 0 HA CYS A 12 2.831 -4.687 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.984 -4.498 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.231 -5.730 1.044 1.00 0.00 H new ATOM 0 HG CYS A 12 4.502 -2.463 0.221 1.00 0.00 H new ATOM 154 N SER A 13 4.729 -5.624 -2.727 1.00 0.00 N ATOM 155 CA SER A 13 5.767 -6.210 -3.567 1.00 0.00 C ATOM 156 C SER A 13 7.155 -5.878 -3.027 1.00 0.00 C ATOM 157 O SER A 13 8.167 -6.152 -3.672 1.00 0.00 O ATOM 158 CB SER A 13 5.634 -5.707 -5.006 1.00 0.00 C ATOM 159 OG SER A 13 6.464 -6.448 -5.884 1.00 0.00 O ATOM 0 H SER A 13 4.364 -4.734 -3.067 1.00 0.00 H new ATOM 0 HA SER A 13 5.640 -7.293 -3.555 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.596 -5.787 -5.328 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.902 -4.651 -5.052 1.00 0.00 H new ATOM 0 HG SER A 13 7.312 -6.652 -5.438 1.00 0.00 H new ATOM 165 N LEU A 14 7.194 -5.287 -1.838 1.00 0.00 N ATOM 166 CA LEU A 14 8.457 -4.917 -1.208 1.00 0.00 C ATOM 167 C LEU A 14 8.759 -5.823 -0.020 1.00 0.00 C ATOM 168 O LEU A 14 9.845 -6.396 0.078 1.00 0.00 O ATOM 169 CB LEU A 14 8.414 -3.457 -0.753 1.00 0.00 C ATOM 170 CG LEU A 14 7.712 -2.480 -1.697 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.642 -1.094 -1.075 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.426 -2.429 -3.040 1.00 0.00 C ATOM 0 H LEU A 14 6.366 -5.054 -1.291 1.00 0.00 H new ATOM 0 HA LEU A 14 9.251 -5.038 -1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.918 -3.414 0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.438 -3.114 -0.603 1.00 0.00 H new ATOM 0 HG LEU A 14 6.694 -2.833 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.139 -0.412 -1.761 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.085 -1.143 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.651 -0.732 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.912 -1.729 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.455 -2.101 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.423 -3.421 -3.492 1.00 0.00 H new ATOM 184 N CYS A 15 7.791 -5.950 0.882 1.00 0.00 N ATOM 185 CA CYS A 15 7.952 -6.788 2.064 1.00 0.00 C ATOM 186 C CYS A 15 6.841 -7.831 2.146 1.00 0.00 C ATOM 187 O CYS A 15 6.017 -7.946 1.240 1.00 0.00 O ATOM 188 CB CYS A 15 7.953 -5.928 3.329 1.00 0.00 C ATOM 189 SG CYS A 15 6.379 -5.068 3.645 1.00 0.00 S ATOM 0 H CYS A 15 6.887 -5.483 0.817 1.00 0.00 H new ATOM 0 HA CYS A 15 8.908 -7.306 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.187 -6.561 4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.750 -5.188 3.252 1.00 0.00 H new ATOM 0 HG CYS A 15 5.897 -4.620 2.524 1.00 0.00 H new ATOM 194 N GLU A 16 6.827 -8.588 3.239 1.00 0.00 N ATOM 195 CA GLU A 16 5.818 -9.621 3.439 1.00 0.00 C ATOM 196 C GLU A 16 4.545 -9.030 4.038 1.00 0.00 C ATOM 197 O GLU A 16 3.783 -9.723 4.713 1.00 0.00 O ATOM 198 CB GLU A 16 6.359 -10.724 4.352 1.00 0.00 C ATOM 199 CG GLU A 16 5.631 -12.049 4.203 1.00 0.00 C ATOM 200 CD GLU A 16 5.679 -12.887 5.466 1.00 0.00 C ATOM 201 OE1 GLU A 16 6.592 -12.668 6.289 1.00 0.00 O ATOM 202 OE2 GLU A 16 4.802 -13.761 5.631 1.00 0.00 O ATOM 0 H GLU A 16 7.503 -8.505 3.999 1.00 0.00 H new ATOM 0 HA GLU A 16 5.577 -10.050 2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.417 -10.874 4.138 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.287 -10.394 5.388 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.591 -11.860 3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.073 -12.612 3.381 1.00 0.00 H new ATOM 209 N TYR A 17 4.321 -7.745 3.786 1.00 0.00 N ATOM 210 CA TYR A 17 3.143 -7.059 4.302 1.00 0.00 C ATOM 211 C TYR A 17 1.965 -7.203 3.343 1.00 0.00 C ATOM 212 O TYR A 17 2.082 -6.919 2.151 1.00 0.00 O ATOM 213 CB TYR A 17 3.449 -5.578 4.532 1.00 0.00 C ATOM 214 CG TYR A 17 2.310 -4.816 5.172 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.244 -4.353 4.411 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.301 -4.560 6.538 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.202 -3.656 4.991 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.262 -3.865 7.127 1.00 0.00 C ATOM 219 CZ TYR A 17 0.215 -3.415 6.349 1.00 0.00 C ATOM 220 OH TYR A 17 -0.821 -2.721 6.932 1.00 0.00 O ATOM 0 H TYR A 17 4.940 -7.158 3.227 1.00 0.00 H new ATOM 0 HA TYR A 17 2.873 -7.519 5.252 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.333 -5.492 5.164 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.694 -5.114 3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.230 -4.541 3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.120 -4.910 7.149 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.618 -3.302 4.384 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.269 -3.675 8.190 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.658 -2.638 7.895 1.00 0.00 H new ATOM 230 N ALA A 18 0.830 -7.646 3.873 1.00 0.00 N ATOM 231 CA ALA A 18 -0.371 -7.825 3.066 1.00 0.00 C ATOM 232 C ALA A 18 -1.628 -7.537 3.880 1.00 0.00 C ATOM 233 O ALA A 18 -1.626 -7.653 5.106 1.00 0.00 O ATOM 234 CB ALA A 18 -0.419 -9.236 2.498 1.00 0.00 C ATOM 0 H ALA A 18 0.717 -7.888 4.857 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.334 -7.114 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.321 -9.356 1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.458 -9.407 1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.429 -9.957 3.315 1.00 0.00 H new ATOM 240 N THR A 19 -2.701 -7.161 3.191 1.00 0.00 N ATOM 241 CA THR A 19 -3.964 -6.855 3.851 1.00 0.00 C ATOM 242 C THR A 19 -5.138 -7.014 2.891 1.00 0.00 C ATOM 243 O THR A 19 -5.080 -6.569 1.745 1.00 0.00 O ATOM 244 CB THR A 19 -3.969 -5.422 4.417 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.237 -5.138 5.020 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.684 -4.406 3.321 1.00 0.00 C ATOM 0 H THR A 19 -2.720 -7.061 2.176 1.00 0.00 H new ATOM 0 HA THR A 19 -4.071 -7.563 4.673 1.00 0.00 H new ATOM 0 HB THR A 19 -3.184 -5.350 5.170 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.100 -4.630 5.847 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.693 -3.402 3.745 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.706 -4.607 2.884 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.449 -4.480 2.548 1.00 0.00 H new ATOM 254 N ARG A 20 -6.202 -7.652 3.367 1.00 0.00 N ATOM 255 CA ARG A 20 -7.390 -7.870 2.551 1.00 0.00 C ATOM 256 C ARG A 20 -7.968 -6.544 2.066 1.00 0.00 C ATOM 257 O ARG A 20 -8.520 -6.460 0.969 1.00 0.00 O ATOM 258 CB ARG A 20 -8.447 -8.640 3.345 1.00 0.00 C ATOM 259 CG ARG A 20 -8.077 -10.091 3.605 1.00 0.00 C ATOM 260 CD ARG A 20 -8.572 -11.000 2.491 1.00 0.00 C ATOM 261 NE ARG A 20 -10.029 -11.097 2.471 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.690 -12.126 1.951 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.027 -13.139 1.411 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.017 -12.142 1.970 1.00 0.00 N ATOM 0 H ARG A 20 -6.266 -8.027 4.313 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.099 -8.459 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.609 -8.139 4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.392 -8.606 2.803 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.995 -10.181 3.696 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.504 -10.412 4.555 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.221 -10.621 1.531 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.144 -11.994 2.617 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.569 -10.333 2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.007 -13.130 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.537 -13.928 1.013 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.531 -11.364 2.384 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.523 -12.932 1.571 1.00 0.00 H new ATOM 278 N SER A 21 -7.839 -5.511 2.892 1.00 0.00 N ATOM 279 CA SER A 21 -8.352 -4.189 2.550 1.00 0.00 C ATOM 280 C SER A 21 -7.236 -3.293 2.023 1.00 0.00 C ATOM 281 O SER A 21 -6.497 -2.681 2.795 1.00 0.00 O ATOM 282 CB SER A 21 -9.008 -3.542 3.771 1.00 0.00 C ATOM 283 OG SER A 21 -10.028 -2.639 3.383 1.00 0.00 O ATOM 0 H SER A 21 -7.384 -5.564 3.803 1.00 0.00 H new ATOM 0 HA SER A 21 -9.099 -4.308 1.765 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.428 -4.315 4.415 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.254 -3.015 4.356 1.00 0.00 H new ATOM 0 HG SER A 21 -10.433 -2.240 4.181 1.00 0.00 H new ATOM 289 N LYS A 22 -7.118 -3.220 0.701 1.00 0.00 N ATOM 290 CA LYS A 22 -6.094 -2.399 0.067 1.00 0.00 C ATOM 291 C LYS A 22 -5.831 -1.134 0.880 1.00 0.00 C ATOM 292 O LYS A 22 -4.686 -0.820 1.204 1.00 0.00 O ATOM 293 CB LYS A 22 -6.518 -2.025 -1.355 1.00 0.00 C ATOM 294 CG LYS A 22 -7.922 -1.451 -1.440 1.00 0.00 C ATOM 295 CD LYS A 22 -8.536 -1.681 -2.810 1.00 0.00 C ATOM 296 CE LYS A 22 -10.049 -1.811 -2.728 1.00 0.00 C ATOM 297 NZ LYS A 22 -10.699 -1.574 -4.047 1.00 0.00 N ATOM 0 H LYS A 22 -7.720 -3.721 0.048 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.173 -2.981 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.812 -1.298 -1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.458 -2.910 -1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.551 -1.910 -0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.893 -0.382 -1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.276 -0.853 -3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.116 -2.585 -3.251 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.309 -2.807 -2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.436 -1.098 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.730 -1.672 -3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.472 -0.615 -4.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.350 -2.270 -4.736 1.00 0.00 H new ATOM 311 N SER A 23 -6.899 -0.413 1.206 1.00 0.00 N ATOM 312 CA SER A 23 -6.783 0.818 1.978 1.00 0.00 C ATOM 313 C SER A 23 -5.668 0.707 3.013 1.00 0.00 C ATOM 314 O SER A 23 -4.784 1.561 3.083 1.00 0.00 O ATOM 315 CB SER A 23 -8.109 1.136 2.673 1.00 0.00 C ATOM 316 OG SER A 23 -8.271 2.533 2.848 1.00 0.00 O ATOM 0 H SER A 23 -7.854 -0.660 0.947 1.00 0.00 H new ATOM 0 HA SER A 23 -6.538 1.627 1.290 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.936 0.742 2.083 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.144 0.638 3.642 1.00 0.00 H new ATOM 0 HG SER A 23 -9.126 2.710 3.292 1.00 0.00 H new ATOM 322 N ASN A 24 -5.716 -0.351 3.815 1.00 0.00 N ATOM 323 CA ASN A 24 -4.710 -0.575 4.847 1.00 0.00 C ATOM 324 C ASN A 24 -3.307 -0.576 4.248 1.00 0.00 C ATOM 325 O ASN A 24 -2.385 0.027 4.799 1.00 0.00 O ATOM 326 CB ASN A 24 -4.971 -1.901 5.564 1.00 0.00 C ATOM 327 CG ASN A 24 -6.015 -1.771 6.657 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.214 -1.886 6.402 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.563 -1.530 7.882 1.00 0.00 N ATOM 0 H ASN A 24 -6.441 -1.067 3.770 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.778 0.240 5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.299 -2.645 4.838 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.040 -2.267 5.996 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.218 -1.433 8.657 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.560 -1.442 8.048 1.00 0.00 H new ATOM 336 N LEU A 25 -3.153 -1.256 3.117 1.00 0.00 N ATOM 337 CA LEU A 25 -1.862 -1.335 2.442 1.00 0.00 C ATOM 338 C LEU A 25 -1.433 0.035 1.926 1.00 0.00 C ATOM 339 O LEU A 25 -0.281 0.439 2.089 1.00 0.00 O ATOM 340 CB LEU A 25 -1.931 -2.331 1.283 1.00 0.00 C ATOM 341 CG LEU A 25 -0.688 -2.417 0.397 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.535 -2.773 1.227 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.895 -3.435 -0.715 1.00 0.00 C ATOM 0 H LEU A 25 -3.906 -1.760 2.648 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.122 -1.679 3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.130 -3.321 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.783 -2.069 0.655 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.521 -1.441 -0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.410 -2.830 0.580 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.695 -2.008 1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.378 -3.737 1.711 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.000 -3.483 -1.336 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.087 -4.416 -0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.746 -3.137 -1.328 1.00 0.00 H new ATOM 355 N LYS A 26 -2.367 0.746 1.304 1.00 0.00 N ATOM 356 CA LYS A 26 -2.088 2.072 0.766 1.00 0.00 C ATOM 357 C LYS A 26 -1.320 2.919 1.776 1.00 0.00 C ATOM 358 O LYS A 26 -0.426 3.681 1.410 1.00 0.00 O ATOM 359 CB LYS A 26 -3.392 2.775 0.383 1.00 0.00 C ATOM 360 CG LYS A 26 -3.243 4.275 0.196 1.00 0.00 C ATOM 361 CD LYS A 26 -3.408 5.020 1.510 1.00 0.00 C ATOM 362 CE LYS A 26 -2.596 6.306 1.526 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.230 7.350 2.379 1.00 0.00 N ATOM 0 H LYS A 26 -3.325 0.426 1.160 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.472 1.952 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.773 2.338 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.137 2.586 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.263 4.494 -0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.985 4.629 -0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.461 5.251 1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.094 4.380 2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.591 6.097 1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.491 6.682 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.647 8.211 2.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.179 7.568 2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.307 7.001 3.356 1.00 0.00 H new ATOM 377 N ALA A 27 -1.673 2.777 3.050 1.00 0.00 N ATOM 378 CA ALA A 27 -1.015 3.526 4.113 1.00 0.00 C ATOM 379 C ALA A 27 0.364 2.951 4.417 1.00 0.00 C ATOM 380 O ALA A 27 1.313 3.691 4.679 1.00 0.00 O ATOM 381 CB ALA A 27 -1.876 3.530 5.367 1.00 0.00 C ATOM 0 H ALA A 27 -2.411 2.150 3.370 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.884 4.553 3.773 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.372 4.093 6.153 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.837 3.995 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.037 2.505 5.701 1.00 0.00 H new ATOM 387 N HIS A 28 0.468 1.626 4.381 1.00 0.00 N ATOM 388 CA HIS A 28 1.732 0.951 4.654 1.00 0.00 C ATOM 389 C HIS A 28 2.782 1.321 3.610 1.00 0.00 C ATOM 390 O HIS A 28 3.918 1.652 3.948 1.00 0.00 O ATOM 391 CB HIS A 28 1.531 -0.565 4.676 1.00 0.00 C ATOM 392 CG HIS A 28 2.761 -1.338 4.312 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.664 -1.799 5.246 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.234 -1.731 3.106 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.641 -2.442 4.630 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.403 -2.416 3.331 1.00 0.00 N ATOM 0 H HIS A 28 -0.307 0.999 4.166 1.00 0.00 H new ATOM 0 HA HIS A 28 2.086 1.277 5.632 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.205 -0.865 5.672 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.730 -0.827 3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.777 -1.541 2.146 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.490 -2.909 5.108 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.992 -2.836 2.612 1.00 0.00 H new ATOM 404 N MET A 29 2.393 1.262 2.340 1.00 0.00 N ATOM 405 CA MET A 29 3.301 1.592 1.248 1.00 0.00 C ATOM 406 C MET A 29 3.999 2.924 1.504 1.00 0.00 C ATOM 407 O MET A 29 5.193 3.068 1.247 1.00 0.00 O ATOM 408 CB MET A 29 2.538 1.649 -0.078 1.00 0.00 C ATOM 409 CG MET A 29 1.890 0.329 -0.463 1.00 0.00 C ATOM 410 SD MET A 29 3.063 -1.040 -0.489 1.00 0.00 S ATOM 411 CE MET A 29 4.164 -0.516 -1.801 1.00 0.00 C ATOM 0 H MET A 29 1.456 0.989 2.042 1.00 0.00 H new ATOM 0 HA MET A 29 4.059 0.811 1.190 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.767 2.417 -0.012 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.223 1.953 -0.869 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.089 0.103 0.241 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.431 0.428 -1.447 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.801 -1.350 -2.096 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.577 -0.186 -2.658 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.785 0.307 -1.448 1.00 0.00 H new ATOM 421 N ASN A 30 3.245 3.894 2.010 1.00 0.00 N ATOM 422 CA ASN A 30 3.792 5.215 2.300 1.00 0.00 C ATOM 423 C ASN A 30 5.032 5.108 3.182 1.00 0.00 C ATOM 424 O ASN A 30 6.035 5.781 2.944 1.00 0.00 O ATOM 425 CB ASN A 30 2.738 6.087 2.986 1.00 0.00 C ATOM 426 CG ASN A 30 1.794 6.740 1.995 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.048 6.746 0.790 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.698 7.294 2.499 1.00 0.00 N ATOM 0 H ASN A 30 2.254 3.791 2.228 1.00 0.00 H new ATOM 0 HA ASN A 30 4.078 5.678 1.356 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.164 5.477 3.683 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.235 6.859 3.573 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.026 7.748 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.528 7.265 3.504 1.00 0.00 H new ATOM 435 N ARG A 31 4.956 4.258 4.201 1.00 0.00 N ATOM 436 CA ARG A 31 6.071 4.064 5.119 1.00 0.00 C ATOM 437 C ARG A 31 7.380 3.888 4.355 1.00 0.00 C ATOM 438 O ARG A 31 8.356 4.597 4.603 1.00 0.00 O ATOM 439 CB ARG A 31 5.821 2.845 6.010 1.00 0.00 C ATOM 440 CG ARG A 31 4.640 3.012 6.952 1.00 0.00 C ATOM 441 CD ARG A 31 4.286 1.702 7.639 1.00 0.00 C ATOM 442 NE ARG A 31 5.011 1.530 8.895 1.00 0.00 N ATOM 443 CZ ARG A 31 4.627 2.073 10.045 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.532 2.818 10.098 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.340 1.870 11.146 1.00 0.00 N ATOM 0 H ARG A 31 4.133 3.693 4.411 1.00 0.00 H new ATOM 0 HA ARG A 31 6.152 4.953 5.745 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.651 1.973 5.379 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.717 2.644 6.597 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.876 3.766 7.703 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.777 3.377 6.395 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.214 1.672 7.832 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.513 0.870 6.972 1.00 0.00 H new ATOM 0 HE ARG A 31 5.858 0.962 8.889 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.981 2.976 9.254 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.240 3.233 10.983 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.183 1.297 11.109 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.045 2.287 12.029 1.00 0.00 H new