USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 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 17 TYR OH : rot 75:sc= 0.725 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.387 K(o=1.1,f=-3.4!) USER MOD Set 2.1: A 21 SER OG : rot -109:sc= 0.849 USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0.746 USER MOD Set 3.1: A 12 CYS SG : rot 90:sc= 0.341 USER MOD Set 3.2: A 15 CYS SG : rot -40:sc= -4.13! USER MOD Set 3.3: A 28 HIS : no HD1:sc= -1.22 K(o=-5,f=-6.7) USER MOD Set 3.4: A 29 MET CE :methyl -169:sc= 0 (180deg=-0.167) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0229 (180deg=-0.227) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 140:sc= 0.308 USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0341 (180deg=-0.212) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.684 F(o=-1.2,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.320 -13.569 0.129 1.00 0.00 N ATOM 67 CA LYS A 8 -4.016 -12.295 0.263 1.00 0.00 C ATOM 68 C LYS A 8 -4.131 -11.594 -1.087 1.00 0.00 C ATOM 69 O LYS A 8 -3.383 -11.872 -2.024 1.00 0.00 O ATOM 70 CB LYS A 8 -3.282 -11.392 1.257 1.00 0.00 C ATOM 71 CG LYS A 8 -3.751 -11.560 2.692 1.00 0.00 C ATOM 72 CD LYS A 8 -2.633 -11.278 3.681 1.00 0.00 C ATOM 73 CE LYS A 8 -2.896 -11.942 5.024 1.00 0.00 C ATOM 74 NZ LYS A 8 -4.002 -11.275 5.765 1.00 0.00 N ATOM 0 HA LYS A 8 -5.020 -12.495 0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.214 -11.602 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.417 -10.352 0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.586 -10.886 2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.120 -12.575 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.687 -11.638 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.531 -10.202 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.145 -12.992 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.988 -11.916 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.150 -11.757 6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.754 -10.280 5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.875 -11.322 5.202 1.00 0.00 H new ATOM 88 N PRO A 9 -5.090 -10.661 -1.190 1.00 0.00 N ATOM 89 CA PRO A 9 -5.325 -9.900 -2.421 1.00 0.00 C ATOM 90 C PRO A 9 -4.199 -8.915 -2.716 1.00 0.00 C ATOM 91 O PRO A 9 -3.716 -8.829 -3.846 1.00 0.00 O ATOM 92 CB PRO A 9 -6.628 -9.151 -2.132 1.00 0.00 C ATOM 93 CG PRO A 9 -6.678 -9.037 -0.647 1.00 0.00 C ATOM 94 CD PRO A 9 -6.019 -10.279 -0.114 1.00 0.00 C ATOM 0 HA PRO A 9 -5.375 -10.547 -3.297 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.633 -8.169 -2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.491 -9.695 -2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.157 -8.142 -0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.707 -8.960 -0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.493 -10.085 0.821 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.747 -11.065 0.087 1.00 0.00 H new ATOM 102 N PHE A 10 -3.784 -8.173 -1.695 1.00 0.00 N ATOM 103 CA PHE A 10 -2.715 -7.193 -1.845 1.00 0.00 C ATOM 104 C PHE A 10 -1.517 -7.558 -0.974 1.00 0.00 C ATOM 105 O PHE A 10 -1.595 -7.527 0.255 1.00 0.00 O ATOM 106 CB PHE A 10 -3.220 -5.796 -1.480 1.00 0.00 C ATOM 107 CG PHE A 10 -4.590 -5.494 -2.017 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.764 -5.121 -3.339 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.704 -5.584 -1.198 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.023 -4.843 -3.836 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.966 -5.307 -1.689 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.125 -4.935 -3.010 1.00 0.00 C ATOM 0 H PHE A 10 -4.172 -8.232 -0.754 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.397 -7.195 -2.888 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.234 -5.696 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.518 -5.054 -1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.905 -5.046 -3.990 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.585 -5.874 -0.164 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.145 -4.554 -4.870 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.827 -5.381 -1.041 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.110 -4.717 -3.396 1.00 0.00 H new ATOM 122 N LYS A 11 -0.407 -7.903 -1.618 1.00 0.00 N ATOM 123 CA LYS A 11 0.809 -8.273 -0.904 1.00 0.00 C ATOM 124 C LYS A 11 1.982 -7.400 -1.338 1.00 0.00 C ATOM 125 O LYS A 11 2.504 -7.547 -2.443 1.00 0.00 O ATOM 126 CB LYS A 11 1.140 -9.747 -1.148 1.00 0.00 C ATOM 127 CG LYS A 11 2.529 -10.144 -0.680 1.00 0.00 C ATOM 128 CD LYS A 11 2.566 -10.382 0.821 1.00 0.00 C ATOM 129 CE LYS A 11 3.843 -11.092 1.242 1.00 0.00 C ATOM 130 NZ LYS A 11 3.873 -12.505 0.772 1.00 0.00 N ATOM 0 H LYS A 11 -0.325 -7.934 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 11 0.637 -8.117 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.403 -10.366 -0.636 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.050 -9.959 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.844 -11.048 -1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.240 -9.361 -0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.490 -9.428 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.703 -10.978 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.705 -10.558 0.841 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.930 -11.069 2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.594 -13.033 1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.942 -12.942 0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.104 -12.529 -0.242 1.00 0.00 H new ATOM 144 N CYS A 12 2.392 -6.490 -0.460 1.00 0.00 N ATOM 145 CA CYS A 12 3.504 -5.593 -0.752 1.00 0.00 C ATOM 146 C CYS A 12 4.682 -6.361 -1.344 1.00 0.00 C ATOM 147 O CYS A 12 5.187 -7.307 -0.740 1.00 0.00 O ATOM 148 CB CYS A 12 3.944 -4.863 0.519 1.00 0.00 C ATOM 149 SG CYS A 12 5.346 -3.726 0.275 1.00 0.00 S ATOM 0 H CYS A 12 1.971 -6.355 0.459 1.00 0.00 H new ATOM 0 HA CYS A 12 3.165 -4.861 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.098 -4.300 0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.216 -5.601 1.274 1.00 0.00 H new ATOM 0 HG CYS A 12 4.898 -2.544 -0.029 1.00 0.00 H new ATOM 154 N SER A 13 5.114 -5.947 -2.531 1.00 0.00 N ATOM 155 CA SER A 13 6.230 -6.598 -3.208 1.00 0.00 C ATOM 156 C SER A 13 7.550 -6.271 -2.516 1.00 0.00 C ATOM 157 O SER A 13 8.554 -6.957 -2.713 1.00 0.00 O ATOM 158 CB SER A 13 6.289 -6.163 -4.673 1.00 0.00 C ATOM 159 OG SER A 13 7.062 -7.067 -5.443 1.00 0.00 O ATOM 0 H SER A 13 4.708 -5.164 -3.044 1.00 0.00 H new ATOM 0 HA SER A 13 6.072 -7.676 -3.162 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.279 -6.106 -5.079 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.718 -5.163 -4.742 1.00 0.00 H new ATOM 0 HG SER A 13 7.083 -6.767 -6.376 1.00 0.00 H new ATOM 165 N LEU A 14 7.541 -5.219 -1.704 1.00 0.00 N ATOM 166 CA LEU A 14 8.737 -4.800 -0.982 1.00 0.00 C ATOM 167 C LEU A 14 8.991 -5.703 0.221 1.00 0.00 C ATOM 168 O LEU A 14 10.057 -6.307 0.343 1.00 0.00 O ATOM 169 CB LEU A 14 8.596 -3.348 -0.522 1.00 0.00 C ATOM 170 CG LEU A 14 8.007 -2.375 -1.544 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.874 -0.984 -0.943 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.866 -2.335 -2.800 1.00 0.00 C ATOM 0 H LEU A 14 6.719 -4.641 -1.529 1.00 0.00 H new ATOM 0 HA LEU A 14 9.587 -4.880 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.970 -3.330 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.580 -2.984 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 14 7.012 -2.726 -1.819 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.453 -0.306 -1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.217 -1.024 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.857 -0.624 -0.638 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.431 -1.637 -3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.874 -2.009 -2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.909 -3.330 -3.243 1.00 0.00 H new ATOM 184 N CYS A 15 8.004 -5.792 1.107 1.00 0.00 N ATOM 185 CA CYS A 15 8.119 -6.623 2.299 1.00 0.00 C ATOM 186 C CYS A 15 7.026 -7.688 2.328 1.00 0.00 C ATOM 187 O CYS A 15 6.253 -7.823 1.379 1.00 0.00 O ATOM 188 CB CYS A 15 8.036 -5.758 3.558 1.00 0.00 C ATOM 189 SG CYS A 15 6.389 -5.040 3.861 1.00 0.00 S ATOM 0 H CYS A 15 7.115 -5.298 1.021 1.00 0.00 H new ATOM 0 HA CYS A 15 9.088 -7.122 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.321 -6.361 4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.764 -4.950 3.479 1.00 0.00 H new ATOM 0 HG CYS A 15 5.870 -4.654 2.733 1.00 0.00 H new ATOM 194 N GLU A 16 6.968 -8.440 3.422 1.00 0.00 N ATOM 195 CA GLU A 16 5.971 -9.492 3.573 1.00 0.00 C ATOM 196 C GLU A 16 4.674 -8.934 4.152 1.00 0.00 C ATOM 197 O GLU A 16 3.915 -9.648 4.807 1.00 0.00 O ATOM 198 CB GLU A 16 6.505 -10.607 4.475 1.00 0.00 C ATOM 199 CG GLU A 16 5.809 -11.942 4.271 1.00 0.00 C ATOM 200 CD GLU A 16 6.539 -13.089 4.943 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.427 -13.685 4.300 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.220 -13.390 6.113 1.00 0.00 O ATOM 0 H GLU A 16 7.600 -8.340 4.217 1.00 0.00 H new ATOM 0 HA GLU A 16 5.762 -9.902 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.572 -10.732 4.291 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.394 -10.305 5.516 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.794 -11.882 4.664 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.726 -12.145 3.203 1.00 0.00 H new ATOM 209 N TYR A 17 4.427 -7.652 3.905 1.00 0.00 N ATOM 210 CA TYR A 17 3.224 -6.996 4.402 1.00 0.00 C ATOM 211 C TYR A 17 2.055 -7.199 3.443 1.00 0.00 C ATOM 212 O TYR A 17 2.145 -6.872 2.260 1.00 0.00 O ATOM 213 CB TYR A 17 3.479 -5.501 4.604 1.00 0.00 C ATOM 214 CG TYR A 17 2.268 -4.741 5.095 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.185 -4.505 4.258 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.208 -4.257 6.396 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.076 -3.810 4.702 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.103 -3.563 6.850 1.00 0.00 C ATOM 219 CZ TYR A 17 0.040 -3.342 5.999 1.00 0.00 C ATOM 220 OH TYR A 17 -1.062 -2.649 6.447 1.00 0.00 O ATOM 0 H TYR A 17 5.044 -7.047 3.364 1.00 0.00 H new ATOM 0 HA TYR A 17 2.966 -7.447 5.360 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.292 -5.373 5.319 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.812 -5.067 3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.210 -4.871 3.242 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.040 -4.426 7.064 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.757 -3.634 4.038 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.072 -3.196 7.865 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.801 -3.274 6.602 1.00 0.00 H new ATOM 230 N ALA A 18 0.959 -7.741 3.962 1.00 0.00 N ATOM 231 CA ALA A 18 -0.229 -7.986 3.154 1.00 0.00 C ATOM 232 C ALA A 18 -1.501 -7.704 3.947 1.00 0.00 C ATOM 233 O ALA A 18 -1.525 -7.841 5.171 1.00 0.00 O ATOM 234 CB ALA A 18 -0.232 -9.417 2.639 1.00 0.00 C ATOM 0 H ALA A 18 0.869 -8.019 4.939 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.205 -7.306 2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.125 -9.585 2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.655 -9.586 2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.228 -10.107 3.483 1.00 0.00 H new ATOM 240 N THR A 19 -2.557 -7.310 3.243 1.00 0.00 N ATOM 241 CA THR A 19 -3.832 -7.008 3.881 1.00 0.00 C ATOM 242 C THR A 19 -4.997 -7.265 2.933 1.00 0.00 C ATOM 243 O THR A 19 -4.862 -7.128 1.717 1.00 0.00 O ATOM 244 CB THR A 19 -3.888 -5.544 4.359 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.229 -5.197 4.720 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.389 -4.601 3.275 1.00 0.00 C ATOM 0 H THR A 19 -2.554 -7.192 2.230 1.00 0.00 H new ATOM 0 HA THR A 19 -3.917 -7.669 4.744 1.00 0.00 H new ATOM 0 HB THR A 19 -3.241 -5.445 5.230 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.217 -4.644 5.529 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.438 -3.574 3.636 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.358 -4.849 3.024 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.013 -4.704 2.387 1.00 0.00 H new ATOM 254 N ARG A 20 -6.141 -7.639 3.496 1.00 0.00 N ATOM 255 CA ARG A 20 -7.330 -7.916 2.699 1.00 0.00 C ATOM 256 C ARG A 20 -7.950 -6.623 2.180 1.00 0.00 C ATOM 257 O ARG A 20 -8.728 -6.635 1.225 1.00 0.00 O ATOM 258 CB ARG A 20 -8.357 -8.689 3.529 1.00 0.00 C ATOM 259 CG ARG A 20 -8.197 -10.198 3.444 1.00 0.00 C ATOM 260 CD ARG A 20 -8.838 -10.756 2.182 1.00 0.00 C ATOM 261 NE ARG A 20 -10.294 -10.648 2.214 1.00 0.00 N ATOM 262 CZ ARG A 20 -11.080 -11.494 2.871 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.552 -12.505 3.547 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.396 -11.330 2.853 1.00 0.00 N ATOM 0 H ARG A 20 -6.270 -7.757 4.501 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.031 -8.524 1.845 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.275 -8.382 4.571 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.359 -8.419 3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.138 -10.454 3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.650 -10.663 4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.454 -10.221 1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.555 -11.802 2.063 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.732 -9.881 1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.540 -12.635 3.563 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.157 -13.153 4.051 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.806 -10.553 2.334 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.998 -11.980 3.358 1.00 0.00 H new ATOM 278 N SER A 21 -7.601 -5.508 2.815 1.00 0.00 N ATOM 279 CA SER A 21 -8.127 -4.207 2.420 1.00 0.00 C ATOM 280 C SER A 21 -7.041 -3.358 1.766 1.00 0.00 C ATOM 281 O SER A 21 -5.968 -3.154 2.336 1.00 0.00 O ATOM 282 CB SER A 21 -8.700 -3.475 3.634 1.00 0.00 C ATOM 283 OG SER A 21 -9.551 -2.413 3.236 1.00 0.00 O ATOM 0 H SER A 21 -6.956 -5.480 3.605 1.00 0.00 H new ATOM 0 HA SER A 21 -8.923 -4.370 1.694 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.256 -4.176 4.256 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.886 -3.083 4.244 1.00 0.00 H new ATOM 0 HG SER A 21 -9.118 -1.556 3.432 1.00 0.00 H new ATOM 289 N LYS A 22 -7.326 -2.865 0.566 1.00 0.00 N ATOM 290 CA LYS A 22 -6.376 -2.037 -0.167 1.00 0.00 C ATOM 291 C LYS A 22 -6.166 -0.699 0.534 1.00 0.00 C ATOM 292 O LYS A 22 -5.109 -0.080 0.407 1.00 0.00 O ATOM 293 CB LYS A 22 -6.869 -1.803 -1.597 1.00 0.00 C ATOM 294 CG LYS A 22 -8.205 -1.084 -1.670 1.00 0.00 C ATOM 295 CD LYS A 22 -8.450 -0.501 -3.051 1.00 0.00 C ATOM 296 CE LYS A 22 -9.131 -1.506 -3.968 1.00 0.00 C ATOM 297 NZ LYS A 22 -10.548 -1.742 -3.578 1.00 0.00 N ATOM 0 H LYS A 22 -8.208 -3.025 0.080 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.423 -2.564 -0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.123 -1.222 -2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.955 -2.764 -2.105 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.007 -1.778 -1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.231 -0.286 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.069 0.392 -2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.502 -0.191 -3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.093 -1.144 -4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.585 -2.449 -3.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.063 -2.160 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.581 -2.392 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.991 -0.838 -3.315 1.00 0.00 H new ATOM 311 N SER A 23 -7.177 -0.259 1.276 1.00 0.00 N ATOM 312 CA SER A 23 -7.103 1.006 1.997 1.00 0.00 C ATOM 313 C SER A 23 -6.016 0.960 3.066 1.00 0.00 C ATOM 314 O SER A 23 -5.379 1.970 3.363 1.00 0.00 O ATOM 315 CB SER A 23 -8.453 1.331 2.639 1.00 0.00 C ATOM 316 OG SER A 23 -8.844 0.315 3.546 1.00 0.00 O ATOM 0 H SER A 23 -8.058 -0.760 1.394 1.00 0.00 H new ATOM 0 HA SER A 23 -6.851 1.789 1.282 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.390 2.285 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.211 1.442 1.863 1.00 0.00 H new ATOM 0 HG SER A 23 -9.709 0.547 3.944 1.00 0.00 H new ATOM 322 N ASN A 24 -5.811 -0.220 3.642 1.00 0.00 N ATOM 323 CA ASN A 24 -4.802 -0.399 4.679 1.00 0.00 C ATOM 324 C ASN A 24 -3.398 -0.380 4.081 1.00 0.00 C ATOM 325 O ASN A 24 -2.545 0.405 4.497 1.00 0.00 O ATOM 326 CB ASN A 24 -5.033 -1.716 5.423 1.00 0.00 C ATOM 327 CG ASN A 24 -4.300 -1.767 6.750 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.539 -2.698 7.015 1.00 0.00 O ATOM 329 ND2 ASN A 24 -4.526 -0.764 7.590 1.00 0.00 N ATOM 0 H ASN A 24 -6.330 -1.066 3.408 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.890 0.429 5.383 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.101 -1.850 5.596 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.704 -2.546 4.797 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.061 -0.744 8.497 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.165 -0.013 7.328 1.00 0.00 H new ATOM 336 N LEU A 25 -3.165 -1.250 3.104 1.00 0.00 N ATOM 337 CA LEU A 25 -1.865 -1.333 2.448 1.00 0.00 C ATOM 338 C LEU A 25 -1.415 0.039 1.956 1.00 0.00 C ATOM 339 O LEU A 25 -0.256 0.421 2.122 1.00 0.00 O ATOM 340 CB LEU A 25 -1.925 -2.314 1.276 1.00 0.00 C ATOM 341 CG LEU A 25 -0.644 -2.457 0.453 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.529 -2.816 1.352 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.824 -3.503 -0.637 1.00 0.00 C ATOM 0 H LEU A 25 -3.859 -1.908 2.749 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.139 -1.693 3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.195 -3.296 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.729 -2.003 0.609 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.431 -1.500 -0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.432 -2.914 0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.671 -2.031 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.325 -3.761 1.856 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.098 -3.591 -1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.061 -4.465 -0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.637 -3.203 -1.298 1.00 0.00 H new ATOM 355 N LYS A 26 -2.339 0.777 1.350 1.00 0.00 N ATOM 356 CA LYS A 26 -2.040 2.108 0.836 1.00 0.00 C ATOM 357 C LYS A 26 -1.311 2.944 1.883 1.00 0.00 C ATOM 358 O LYS A 26 -0.417 3.725 1.556 1.00 0.00 O ATOM 359 CB LYS A 26 -3.329 2.815 0.411 1.00 0.00 C ATOM 360 CG LYS A 26 -3.163 4.310 0.203 1.00 0.00 C ATOM 361 CD LYS A 26 -3.399 5.082 1.491 1.00 0.00 C ATOM 362 CE LYS A 26 -2.577 6.361 1.532 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.209 7.398 2.394 1.00 0.00 N ATOM 0 H LYS A 26 -3.302 0.475 1.203 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.390 1.997 -0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.692 2.366 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.094 2.645 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.159 4.517 -0.168 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.862 4.652 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.458 5.325 1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.142 4.455 2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.577 6.139 1.905 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.461 6.751 0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.619 8.254 2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.153 7.629 2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.297 7.036 3.365 1.00 0.00 H new ATOM 377 N ALA A 27 -1.697 2.775 3.143 1.00 0.00 N ATOM 378 CA ALA A 27 -1.078 3.512 4.238 1.00 0.00 C ATOM 379 C ALA A 27 0.299 2.947 4.570 1.00 0.00 C ATOM 380 O ALA A 27 1.217 3.689 4.920 1.00 0.00 O ATOM 381 CB ALA A 27 -1.973 3.481 5.468 1.00 0.00 C ATOM 0 H ALA A 27 -2.436 2.134 3.431 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.951 4.547 3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.498 4.035 6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.934 3.938 5.230 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.129 2.448 5.778 1.00 0.00 H new ATOM 387 N HIS A 28 0.436 1.630 4.458 1.00 0.00 N ATOM 388 CA HIS A 28 1.702 0.965 4.746 1.00 0.00 C ATOM 389 C HIS A 28 2.757 1.330 3.705 1.00 0.00 C ATOM 390 O HIS A 28 3.881 1.694 4.048 1.00 0.00 O ATOM 391 CB HIS A 28 1.510 -0.551 4.784 1.00 0.00 C ATOM 392 CG HIS A 28 2.746 -1.321 4.432 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.682 -1.709 5.367 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.195 -1.776 3.239 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.656 -2.368 4.764 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.384 -2.423 3.472 1.00 0.00 N ATOM 0 H HIS A 28 -0.314 1.002 4.170 1.00 0.00 H new ATOM 0 HA HIS A 28 2.047 1.304 5.723 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.182 -0.842 5.782 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.712 -0.825 4.094 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.709 -1.653 2.282 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.526 -2.790 5.245 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.963 -2.873 2.763 1.00 0.00 H new ATOM 404 N MET A 29 2.385 1.229 2.433 1.00 0.00 N ATOM 405 CA MET A 29 3.299 1.549 1.343 1.00 0.00 C ATOM 406 C MET A 29 4.010 2.873 1.600 1.00 0.00 C ATOM 407 O MET A 29 5.187 3.030 1.277 1.00 0.00 O ATOM 408 CB MET A 29 2.542 1.613 0.016 1.00 0.00 C ATOM 409 CG MET A 29 1.894 0.295 -0.379 1.00 0.00 C ATOM 410 SD MET A 29 3.073 -1.069 -0.435 1.00 0.00 S ATOM 411 CE MET A 29 4.084 -0.585 -1.831 1.00 0.00 C ATOM 0 H MET A 29 1.458 0.928 2.132 1.00 0.00 H new ATOM 0 HA MET A 29 4.048 0.759 1.288 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.772 2.381 0.083 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.231 1.920 -0.771 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.102 0.057 0.331 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.424 0.404 -1.356 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.732 -1.414 -2.116 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.442 -0.321 -2.671 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.695 0.275 -1.557 1.00 0.00 H new ATOM 421 N ASN A 30 3.287 3.824 2.183 1.00 0.00 N ATOM 422 CA ASN A 30 3.849 5.136 2.483 1.00 0.00 C ATOM 423 C ASN A 30 5.117 5.006 3.322 1.00 0.00 C ATOM 424 O ASN A 30 6.095 5.722 3.103 1.00 0.00 O ATOM 425 CB ASN A 30 2.823 5.997 3.221 1.00 0.00 C ATOM 426 CG ASN A 30 1.957 6.805 2.273 1.00 0.00 C ATOM 427 OD1 ASN A 30 0.646 6.749 2.477 1.00 0.00 O flip ATOM 428 ND2 ASN A 30 2.462 7.471 1.369 1.00 0.00 N flip ATOM 0 H ASN A 30 2.311 3.711 2.457 1.00 0.00 H new ATOM 0 HA ASN A 30 4.106 5.617 1.539 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.188 5.356 3.832 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.342 6.673 3.901 1.00 0.00 H new ATOM 0 HD21 ASN A 30 3.475 7.484 1.250 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.867 8.010 0.739 1.00 0.00 H new ATOM 435 N ARG A 31 5.094 4.087 4.282 1.00 0.00 N ATOM 436 CA ARG A 31 6.241 3.864 5.154 1.00 0.00 C ATOM 437 C ARG A 31 7.495 3.566 4.337 1.00 0.00 C ATOM 438 O ARG A 31 8.615 3.787 4.797 1.00 0.00 O ATOM 439 CB ARG A 31 5.959 2.708 6.115 1.00 0.00 C ATOM 440 CG ARG A 31 4.809 2.977 7.072 1.00 0.00 C ATOM 441 CD ARG A 31 4.280 1.690 7.683 1.00 0.00 C ATOM 442 NE ARG A 31 5.235 1.092 8.612 1.00 0.00 N ATOM 443 CZ ARG A 31 4.916 0.140 9.483 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.674 -0.320 9.542 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.842 -0.355 10.295 1.00 0.00 N ATOM 0 H ARG A 31 4.294 3.485 4.476 1.00 0.00 H new ATOM 0 HA ARG A 31 6.411 4.774 5.730 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.736 1.812 5.536 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.860 2.499 6.692 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.143 3.647 7.864 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.005 3.487 6.542 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.345 1.894 8.205 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.053 0.979 6.889 1.00 0.00 H new ATOM 0 HE ARG A 31 6.200 1.423 8.591 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.960 0.057 8.918 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.432 -1.051 10.211 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.799 -0.005 10.251 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.597 -1.086 10.963 1.00 0.00 H new