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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.821 K(o=-0.82,f=-0.11) USER MOD Set 2.1: A 12 CYS SG : rot 96:sc= 0.51 USER MOD Set 2.2: A 15 CYS SG : rot -42:sc= -3.98! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -3.52 K(o=-7,f=-7.8!) USER MOD Set 2.4: A 29 MET CE :methyl -167:sc= -0.0505 (180deg=-0.36) USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= -0.0919 (180deg=-0.568) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= -0.0397 (180deg=-0.136) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 130:sc= -0.0692 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.211 K(o=-0.21,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.773 -13.382 0.596 1.00 0.00 N ATOM 67 CA LYS A 8 -4.254 -12.006 0.624 1.00 0.00 C ATOM 68 C LYS A 8 -4.351 -11.435 -0.787 1.00 0.00 C ATOM 69 O LYS A 8 -3.595 -11.804 -1.686 1.00 0.00 O ATOM 70 CB LYS A 8 -3.324 -11.137 1.474 1.00 0.00 C ATOM 71 CG LYS A 8 -3.558 -11.278 2.968 1.00 0.00 C ATOM 72 CD LYS A 8 -2.872 -12.513 3.526 1.00 0.00 C ATOM 73 CE LYS A 8 -2.892 -12.524 5.047 1.00 0.00 C ATOM 74 NZ LYS A 8 -2.178 -11.350 5.620 1.00 0.00 N ATOM 0 HA LYS A 8 -5.250 -12.004 1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.290 -11.399 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.456 -10.093 1.191 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.186 -10.391 3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.628 -11.335 3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.368 -13.407 3.148 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.841 -12.547 3.175 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.924 -12.527 5.396 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.430 -13.442 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.916 -11.550 6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.319 -11.161 5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.800 -10.517 5.589 1.00 0.00 H new ATOM 88 N PRO A 9 -5.303 -10.511 -0.988 1.00 0.00 N ATOM 89 CA PRO A 9 -5.520 -9.868 -2.287 1.00 0.00 C ATOM 90 C PRO A 9 -4.385 -8.922 -2.663 1.00 0.00 C ATOM 91 O PRO A 9 -4.018 -8.810 -3.833 1.00 0.00 O ATOM 92 CB PRO A 9 -6.821 -9.087 -2.084 1.00 0.00 C ATOM 93 CG PRO A 9 -6.885 -8.833 -0.617 1.00 0.00 C ATOM 94 CD PRO A 9 -6.239 -10.023 0.038 1.00 0.00 C ATOM 0 HA PRO A 9 -5.565 -10.595 -3.098 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.815 -8.154 -2.647 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.684 -9.659 -2.425 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.362 -7.913 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.917 -8.718 -0.286 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.720 -9.744 0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.974 -10.782 0.305 1.00 0.00 H new ATOM 102 N PHE A 10 -3.831 -8.243 -1.663 1.00 0.00 N ATOM 103 CA PHE A 10 -2.737 -7.305 -1.889 1.00 0.00 C ATOM 104 C PHE A 10 -1.518 -7.680 -1.051 1.00 0.00 C ATOM 105 O PHE A 10 -1.586 -7.732 0.177 1.00 0.00 O ATOM 106 CB PHE A 10 -3.181 -5.880 -1.555 1.00 0.00 C ATOM 107 CG PHE A 10 -4.547 -5.539 -2.079 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.719 -5.142 -3.395 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.659 -5.615 -1.255 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.975 -4.828 -3.881 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.916 -5.303 -1.735 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.075 -4.908 -3.049 1.00 0.00 C ATOM 0 H PHE A 10 -4.122 -8.325 -0.689 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.461 -7.354 -2.942 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.173 -5.750 -0.473 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.457 -5.177 -1.966 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.862 -5.077 -4.049 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.541 -5.922 -0.226 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.096 -4.521 -4.909 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.774 -5.368 -1.083 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.057 -4.662 -3.425 1.00 0.00 H new ATOM 122 N LYS A 11 -0.403 -7.942 -1.725 1.00 0.00 N ATOM 123 CA LYS A 11 0.833 -8.311 -1.045 1.00 0.00 C ATOM 124 C LYS A 11 1.988 -7.423 -1.495 1.00 0.00 C ATOM 125 O LYS A 11 2.509 -7.576 -2.600 1.00 0.00 O ATOM 126 CB LYS A 11 1.169 -9.779 -1.317 1.00 0.00 C ATOM 127 CG LYS A 11 2.555 -10.183 -0.844 1.00 0.00 C ATOM 128 CD LYS A 11 2.551 -10.579 0.623 1.00 0.00 C ATOM 129 CE LYS A 11 3.939 -10.986 1.094 1.00 0.00 C ATOM 130 NZ LYS A 11 4.289 -12.367 0.659 1.00 0.00 N ATOM 0 H LYS A 11 -0.330 -7.906 -2.742 1.00 0.00 H new ATOM 0 HA LYS A 11 0.685 -8.170 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.428 -10.410 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.090 -9.969 -2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.917 -11.017 -1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.248 -9.355 -0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.191 -9.745 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.857 -11.405 0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.676 -10.284 0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.986 -10.925 2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.292 -12.552 0.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.698 -13.053 1.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.122 -12.462 -0.363 1.00 0.00 H new ATOM 144 N CYS A 12 2.385 -6.493 -0.631 1.00 0.00 N ATOM 145 CA CYS A 12 3.479 -5.580 -0.939 1.00 0.00 C ATOM 146 C CYS A 12 4.648 -6.327 -1.574 1.00 0.00 C ATOM 147 O CYS A 12 5.199 -7.256 -0.983 1.00 0.00 O ATOM 148 CB CYS A 12 3.945 -4.865 0.330 1.00 0.00 C ATOM 149 SG CYS A 12 5.314 -3.693 0.063 1.00 0.00 S ATOM 0 H CYS A 12 1.965 -6.353 0.288 1.00 0.00 H new ATOM 0 HA CYS A 12 3.114 -4.841 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.101 -4.328 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.257 -5.611 1.061 1.00 0.00 H new ATOM 0 HG CYS A 12 4.835 -2.495 -0.096 1.00 0.00 H new ATOM 154 N SER A 13 5.022 -5.915 -2.781 1.00 0.00 N ATOM 155 CA SER A 13 6.123 -6.546 -3.498 1.00 0.00 C ATOM 156 C SER A 13 7.457 -6.245 -2.820 1.00 0.00 C ATOM 157 O SER A 13 8.453 -6.932 -3.050 1.00 0.00 O ATOM 158 CB SER A 13 6.156 -6.066 -4.950 1.00 0.00 C ATOM 159 OG SER A 13 6.780 -7.023 -5.789 1.00 0.00 O ATOM 0 H SER A 13 4.578 -5.146 -3.283 1.00 0.00 H new ATOM 0 HA SER A 13 5.963 -7.624 -3.483 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.140 -5.880 -5.298 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.692 -5.119 -5.011 1.00 0.00 H new ATOM 0 HG SER A 13 6.787 -6.694 -6.712 1.00 0.00 H new ATOM 165 N LEU A 14 7.468 -5.212 -1.984 1.00 0.00 N ATOM 166 CA LEU A 14 8.678 -4.818 -1.272 1.00 0.00 C ATOM 167 C LEU A 14 8.932 -5.735 -0.080 1.00 0.00 C ATOM 168 O LEU A 14 9.965 -6.402 -0.005 1.00 0.00 O ATOM 169 CB LEU A 14 8.565 -3.368 -0.798 1.00 0.00 C ATOM 170 CG LEU A 14 8.001 -2.373 -1.813 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.847 -0.997 -1.182 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.893 -2.301 -3.043 1.00 0.00 C ATOM 0 H LEU A 14 6.653 -4.633 -1.783 1.00 0.00 H new ATOM 0 HA LEU A 14 9.519 -4.905 -1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.935 -3.345 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.555 -3.027 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 14 7.016 -2.720 -2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.444 -0.302 -1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.166 -1.060 -0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.820 -0.642 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.476 -1.588 -3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.892 -1.978 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.952 -3.285 -3.508 1.00 0.00 H new ATOM 184 N CYS A 15 7.982 -5.767 0.849 1.00 0.00 N ATOM 185 CA CYS A 15 8.101 -6.604 2.037 1.00 0.00 C ATOM 186 C CYS A 15 6.998 -7.658 2.072 1.00 0.00 C ATOM 187 O CYS A 15 6.214 -7.781 1.131 1.00 0.00 O ATOM 188 CB CYS A 15 8.040 -5.744 3.300 1.00 0.00 C ATOM 189 SG CYS A 15 6.404 -5.012 3.624 1.00 0.00 S ATOM 0 H CYS A 15 7.121 -5.223 0.802 1.00 0.00 H new ATOM 0 HA CYS A 15 9.064 -7.113 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.329 -6.354 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.774 -4.943 3.217 1.00 0.00 H new ATOM 0 HG CYS A 15 5.900 -4.566 2.512 1.00 0.00 H new ATOM 194 N GLU A 16 6.944 -8.414 3.164 1.00 0.00 N ATOM 195 CA GLU A 16 5.938 -9.457 3.321 1.00 0.00 C ATOM 196 C GLU A 16 4.667 -8.896 3.954 1.00 0.00 C ATOM 197 O GLU A 16 3.928 -9.614 4.628 1.00 0.00 O ATOM 198 CB GLU A 16 6.485 -10.600 4.178 1.00 0.00 C ATOM 199 CG GLU A 16 5.706 -11.897 4.033 1.00 0.00 C ATOM 200 CD GLU A 16 6.403 -13.073 4.690 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.149 -12.849 5.666 1.00 0.00 O ATOM 202 OE2 GLU A 16 6.202 -14.215 4.229 1.00 0.00 O ATOM 0 H GLU A 16 7.585 -8.324 3.952 1.00 0.00 H new ATOM 0 HA GLU A 16 5.692 -9.841 2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.526 -10.779 3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.475 -10.295 5.224 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.717 -11.773 4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.559 -12.112 2.975 1.00 0.00 H new ATOM 209 N TYR A 17 4.421 -7.610 3.733 1.00 0.00 N ATOM 210 CA TYR A 17 3.243 -6.951 4.283 1.00 0.00 C ATOM 211 C TYR A 17 2.043 -7.116 3.355 1.00 0.00 C ATOM 212 O TYR A 17 2.116 -6.805 2.167 1.00 0.00 O ATOM 213 CB TYR A 17 3.524 -5.465 4.512 1.00 0.00 C ATOM 214 CG TYR A 17 2.348 -4.709 5.089 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.237 -4.414 4.309 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.350 -4.288 6.413 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.161 -3.723 4.832 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.278 -3.597 6.944 1.00 0.00 C ATOM 219 CZ TYR A 17 0.186 -3.317 6.150 1.00 0.00 C ATOM 220 OH TYR A 17 -0.884 -2.628 6.675 1.00 0.00 O ATOM 0 H TYR A 17 5.022 -7.003 3.176 1.00 0.00 H new ATOM 0 HA TYR A 17 3.008 -7.421 5.238 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.376 -5.364 5.185 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.810 -5.008 3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.214 -4.730 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.204 -4.505 7.038 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.695 -3.502 4.212 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.295 -3.278 7.976 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.708 -2.417 7.616 1.00 0.00 H new ATOM 230 N ALA A 18 0.939 -7.608 3.908 1.00 0.00 N ATOM 231 CA ALA A 18 -0.278 -7.812 3.132 1.00 0.00 C ATOM 232 C ALA A 18 -1.515 -7.450 3.946 1.00 0.00 C ATOM 233 O ALA A 18 -1.486 -7.457 5.177 1.00 0.00 O ATOM 234 CB ALA A 18 -0.362 -9.254 2.653 1.00 0.00 C ATOM 0 H ALA A 18 0.863 -7.873 4.890 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.241 -7.154 2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.276 -9.393 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.501 -9.480 2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.372 -9.923 3.513 1.00 0.00 H new ATOM 240 N THR A 19 -2.604 -7.133 3.251 1.00 0.00 N ATOM 241 CA THR A 19 -3.851 -6.766 3.910 1.00 0.00 C ATOM 242 C THR A 19 -5.046 -7.004 2.995 1.00 0.00 C ATOM 243 O THR A 19 -4.944 -6.868 1.775 1.00 0.00 O ATOM 244 CB THR A 19 -3.841 -5.290 4.349 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.045 -4.982 5.060 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.707 -4.368 3.146 1.00 0.00 C ATOM 0 H THR A 19 -2.647 -7.123 2.232 1.00 0.00 H new ATOM 0 HA THR A 19 -3.941 -7.399 4.793 1.00 0.00 H new ATOM 0 HB THR A 19 -2.983 -5.135 5.003 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.822 -4.537 5.904 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.702 -3.331 3.481 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.775 -4.585 2.623 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.547 -4.527 2.470 1.00 0.00 H new ATOM 254 N ARG A 20 -6.180 -7.360 3.590 1.00 0.00 N ATOM 255 CA ARG A 20 -7.396 -7.617 2.828 1.00 0.00 C ATOM 256 C ARG A 20 -7.997 -6.315 2.307 1.00 0.00 C ATOM 257 O ARG A 20 -8.520 -6.263 1.194 1.00 0.00 O ATOM 258 CB ARG A 20 -8.420 -8.354 3.693 1.00 0.00 C ATOM 259 CG ARG A 20 -8.039 -9.794 3.994 1.00 0.00 C ATOM 260 CD ARG A 20 -7.959 -10.626 2.724 1.00 0.00 C ATOM 261 NE ARG A 20 -8.150 -12.050 2.989 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.285 -12.567 3.447 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.325 -11.781 3.688 1.00 0.00 N ATOM 264 NH2 ARG A 20 -9.381 -13.872 3.663 1.00 0.00 N ATOM 0 H ARG A 20 -6.282 -7.477 4.598 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.134 -8.243 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.544 -7.816 4.633 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.386 -8.341 3.188 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.077 -9.818 4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.772 -10.232 4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.716 -10.284 2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.989 -10.472 2.251 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.369 -12.682 2.813 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.255 -10.777 3.522 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.195 -12.180 4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.583 -14.480 3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.253 -14.268 4.015 1.00 0.00 H new ATOM 278 N SER A 21 -7.919 -5.266 3.120 1.00 0.00 N ATOM 279 CA SER A 21 -8.459 -3.965 2.743 1.00 0.00 C ATOM 280 C SER A 21 -7.379 -3.090 2.113 1.00 0.00 C ATOM 281 O SER A 21 -6.534 -2.528 2.810 1.00 0.00 O ATOM 282 CB SER A 21 -9.052 -3.262 3.966 1.00 0.00 C ATOM 283 OG SER A 21 -10.046 -4.062 4.581 1.00 0.00 O ATOM 0 H SER A 21 -7.487 -5.292 4.044 1.00 0.00 H new ATOM 0 HA SER A 21 -9.247 -4.125 2.007 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.261 -3.044 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.483 -2.307 3.667 1.00 0.00 H new ATOM 0 HG SER A 21 -10.408 -3.592 5.361 1.00 0.00 H new ATOM 289 N LYS A 22 -7.413 -2.980 0.790 1.00 0.00 N ATOM 290 CA LYS A 22 -6.440 -2.174 0.063 1.00 0.00 C ATOM 291 C LYS A 22 -6.104 -0.901 0.834 1.00 0.00 C ATOM 292 O LYS A 22 -4.934 -0.558 1.005 1.00 0.00 O ATOM 293 CB LYS A 22 -6.977 -1.816 -1.324 1.00 0.00 C ATOM 294 CG LYS A 22 -8.330 -1.125 -1.293 1.00 0.00 C ATOM 295 CD LYS A 22 -9.096 -1.339 -2.588 1.00 0.00 C ATOM 296 CE LYS A 22 -8.495 -0.535 -3.730 1.00 0.00 C ATOM 297 NZ LYS A 22 -9.279 -0.685 -4.987 1.00 0.00 N ATOM 0 H LYS A 22 -8.105 -3.440 0.198 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.529 -2.762 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.259 -1.168 -1.826 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.056 -2.725 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.915 -1.506 -0.456 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.190 -0.057 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.090 -2.398 -2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.138 -1.051 -2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.454 0.518 -3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.469 -0.859 -3.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.837 -0.122 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.297 -1.686 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.252 -0.352 -4.831 1.00 0.00 H new ATOM 311 N SER A 23 -7.137 -0.205 1.297 1.00 0.00 N ATOM 312 CA SER A 23 -6.952 1.031 2.047 1.00 0.00 C ATOM 313 C SER A 23 -5.801 0.897 3.040 1.00 0.00 C ATOM 314 O SER A 23 -4.963 1.789 3.160 1.00 0.00 O ATOM 315 CB SER A 23 -8.238 1.401 2.788 1.00 0.00 C ATOM 316 OG SER A 23 -8.656 0.349 3.640 1.00 0.00 O ATOM 0 H SER A 23 -8.111 -0.476 1.166 1.00 0.00 H new ATOM 0 HA SER A 23 -6.708 1.823 1.339 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.076 2.306 3.374 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.025 1.624 2.068 1.00 0.00 H new ATOM 0 HG SER A 23 -9.479 0.611 4.103 1.00 0.00 H new ATOM 322 N ASN A 24 -5.767 -0.227 3.749 1.00 0.00 N ATOM 323 CA ASN A 24 -4.720 -0.480 4.732 1.00 0.00 C ATOM 324 C ASN A 24 -3.340 -0.414 4.085 1.00 0.00 C ATOM 325 O ASN A 24 -2.504 0.409 4.461 1.00 0.00 O ATOM 326 CB ASN A 24 -4.925 -1.848 5.385 1.00 0.00 C ATOM 327 CG ASN A 24 -5.885 -1.791 6.558 1.00 0.00 C ATOM 328 OD1 ASN A 24 -5.489 -1.983 7.708 1.00 0.00 O ATOM 329 ND2 ASN A 24 -7.154 -1.526 6.271 1.00 0.00 N ATOM 0 H ASN A 24 -6.453 -0.977 3.661 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.780 0.293 5.498 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.305 -2.549 4.642 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.963 -2.233 5.724 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.846 -1.475 7.019 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.437 -1.374 5.303 1.00 0.00 H new ATOM 336 N LEU A 25 -3.107 -1.286 3.110 1.00 0.00 N ATOM 337 CA LEU A 25 -1.828 -1.327 2.409 1.00 0.00 C ATOM 338 C LEU A 25 -1.423 0.065 1.934 1.00 0.00 C ATOM 339 O LEU A 25 -0.309 0.521 2.191 1.00 0.00 O ATOM 340 CB LEU A 25 -1.908 -2.283 1.218 1.00 0.00 C ATOM 341 CG LEU A 25 -0.628 -2.439 0.396 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.558 -2.727 1.305 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.789 -3.543 -0.638 1.00 0.00 C ATOM 0 H LEU A 25 -3.787 -1.974 2.787 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.071 -1.687 3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.202 -3.266 1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.702 -1.940 0.555 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.440 -1.502 -0.128 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.460 -2.835 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.687 -1.903 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.378 -3.649 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.132 -3.640 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.002 -4.486 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.612 -3.296 -1.309 1.00 0.00 H new ATOM 355 N LYS A 26 -2.336 0.736 1.239 1.00 0.00 N ATOM 356 CA LYS A 26 -2.076 2.077 0.730 1.00 0.00 C ATOM 357 C LYS A 26 -1.345 2.922 1.768 1.00 0.00 C ATOM 358 O LYS A 26 -0.456 3.704 1.431 1.00 0.00 O ATOM 359 CB LYS A 26 -3.389 2.758 0.337 1.00 0.00 C ATOM 360 CG LYS A 26 -3.207 4.170 -0.194 1.00 0.00 C ATOM 361 CD LYS A 26 -3.275 5.198 0.923 1.00 0.00 C ATOM 362 CE LYS A 26 -4.703 5.401 1.407 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.759 6.255 2.625 1.00 0.00 N ATOM 0 H LYS A 26 -3.262 0.373 1.016 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.441 1.987 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.888 2.155 -0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.047 2.787 1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.246 4.247 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.978 4.384 -0.934 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.650 4.874 1.755 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.871 6.147 0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.293 5.860 0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.155 4.433 1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.749 6.370 2.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.217 5.805 3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.351 7.188 2.414 1.00 0.00 H new ATOM 377 N ALA A 27 -1.723 2.757 3.032 1.00 0.00 N ATOM 378 CA ALA A 27 -1.100 3.501 4.119 1.00 0.00 C ATOM 379 C ALA A 27 0.279 2.939 4.449 1.00 0.00 C ATOM 380 O ALA A 27 1.199 3.684 4.789 1.00 0.00 O ATOM 381 CB ALA A 27 -1.990 3.479 5.352 1.00 0.00 C ATOM 0 H ALA A 27 -2.458 2.114 3.328 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.974 4.534 3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.512 4.039 6.156 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.952 3.934 5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.145 2.448 5.670 1.00 0.00 H new ATOM 387 N HIS A 28 0.415 1.621 4.349 1.00 0.00 N ATOM 388 CA HIS A 28 1.683 0.959 4.638 1.00 0.00 C ATOM 389 C HIS A 28 2.735 1.321 3.594 1.00 0.00 C ATOM 390 O HIS A 28 3.864 1.674 3.934 1.00 0.00 O ATOM 391 CB HIS A 28 1.492 -0.557 4.682 1.00 0.00 C ATOM 392 CG HIS A 28 2.727 -1.327 4.326 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.604 -1.821 5.268 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.228 -1.688 3.122 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.592 -2.451 4.659 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.388 -2.385 3.356 1.00 0.00 N ATOM 0 H HIS A 28 -0.336 0.990 4.070 1.00 0.00 H new ATOM 0 HA HIS A 28 2.030 1.302 5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.170 -0.845 5.683 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.691 -0.834 3.997 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.796 -1.469 2.157 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.425 -2.938 5.144 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.993 -2.786 2.640 1.00 0.00 H new ATOM 404 N MET A 29 2.357 1.231 2.323 1.00 0.00 N ATOM 405 CA MET A 29 3.268 1.549 1.230 1.00 0.00 C ATOM 406 C MET A 29 3.995 2.864 1.495 1.00 0.00 C ATOM 407 O MET A 29 5.153 3.031 1.114 1.00 0.00 O ATOM 408 CB MET A 29 2.503 1.633 -0.092 1.00 0.00 C ATOM 409 CG MET A 29 1.878 0.314 -0.517 1.00 0.00 C ATOM 410 SD MET A 29 3.062 -1.046 -0.520 1.00 0.00 S ATOM 411 CE MET A 29 4.293 -0.421 -1.662 1.00 0.00 C ATOM 0 H MET A 29 1.426 0.940 2.025 1.00 0.00 H new ATOM 0 HA MET A 29 4.008 0.752 1.163 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.719 2.385 -0.002 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.182 1.973 -0.874 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.055 0.073 0.156 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.453 0.423 -1.515 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.967 -1.229 -1.949 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.799 -0.028 -2.550 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.864 0.374 -1.183 1.00 0.00 H new ATOM 421 N ASN A 30 3.307 3.795 2.148 1.00 0.00 N ATOM 422 CA ASN A 30 3.887 5.095 2.462 1.00 0.00 C ATOM 423 C ASN A 30 5.106 4.942 3.368 1.00 0.00 C ATOM 424 O ASN A 30 6.105 5.643 3.205 1.00 0.00 O ATOM 425 CB ASN A 30 2.847 5.992 3.136 1.00 0.00 C ATOM 426 CG ASN A 30 2.053 6.809 2.134 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.466 6.976 0.986 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.908 7.324 2.566 1.00 0.00 N ATOM 0 H ASN A 30 2.347 3.673 2.470 1.00 0.00 H new ATOM 0 HA ASN A 30 4.205 5.558 1.528 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.164 5.376 3.721 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.348 6.664 3.833 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.331 7.884 1.938 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.605 7.160 3.526 1.00 0.00 H new ATOM 435 N ARG A 31 5.016 4.021 4.321 1.00 0.00 N ATOM 436 CA ARG A 31 6.110 3.777 5.253 1.00 0.00 C ATOM 437 C ARG A 31 7.414 3.515 4.504 1.00 0.00 C ATOM 438 O ARG A 31 8.503 3.686 5.053 1.00 0.00 O ATOM 439 CB ARG A 31 5.782 2.588 6.158 1.00 0.00 C ATOM 440 CG ARG A 31 4.573 2.817 7.050 1.00 0.00 C ATOM 441 CD ARG A 31 4.169 1.545 7.779 1.00 0.00 C ATOM 442 NE ARG A 31 3.551 1.827 9.072 1.00 0.00 N ATOM 443 CZ ARG A 31 2.947 0.906 9.814 1.00 0.00 C ATOM 444 NH1 ARG A 31 2.880 -0.349 9.394 1.00 0.00 N ATOM 445 NH2 ARG A 31 2.408 1.241 10.980 1.00 0.00 N ATOM 0 H ARG A 31 4.197 3.431 4.468 1.00 0.00 H new ATOM 0 HA ARG A 31 6.236 4.669 5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.605 1.709 5.539 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.648 2.368 6.783 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.798 3.598 7.776 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.737 3.173 6.448 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.473 0.978 7.161 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.048 0.917 7.927 1.00 0.00 H new ATOM 0 HE ARG A 31 3.585 2.784 9.424 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.293 -0.610 8.499 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.415 -1.054 9.966 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.458 2.206 11.306 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.944 0.533 11.550 1.00 0.00 H new