USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 21 SER OG : rot -98:sc= 1.28 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 1.01 USER MOD Set 1.3: A 24 ASN : amide:sc= -0.611 K(o=1.7,f=-1.3!) USER MOD Set 2.1: A 12 CYS SG : rot 89:sc= 1.74 USER MOD Set 2.2: A 15 CYS SG : rot 155:sc= -4.07! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -5.38 K(o=-7.7,f=-9.4) USER MOD Set 2.4: A 29 MET CE :methyl -169:sc= -0.0251 (180deg=-0.135) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.11 (180deg=1.07) USER MOD Single : A 13 SER OG : rot -36:sc= 0.614 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 150:sc= -0.152 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= -0.193 K(o=-0.19,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.539 -13.544 0.498 1.00 0.00 N ATOM 67 CA LYS A 8 -3.949 -12.146 0.567 1.00 0.00 C ATOM 68 C LYS A 8 -4.073 -11.546 -0.830 1.00 0.00 C ATOM 69 O LYS A 8 -3.304 -11.861 -1.738 1.00 0.00 O ATOM 70 CB LYS A 8 -2.944 -11.339 1.392 1.00 0.00 C ATOM 71 CG LYS A 8 -2.910 -11.729 2.860 1.00 0.00 C ATOM 72 CD LYS A 8 -2.032 -12.947 3.093 1.00 0.00 C ATOM 73 CE LYS A 8 -0.574 -12.555 3.280 1.00 0.00 C ATOM 74 NZ LYS A 8 0.220 -13.653 3.899 1.00 0.00 N ATOM 0 HA LYS A 8 -4.925 -12.103 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.949 -11.470 0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.188 -10.280 1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.538 -10.892 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.922 -11.938 3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.381 -13.485 3.974 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.121 -13.628 2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.141 -12.294 2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.515 -11.665 3.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.208 -13.347 4.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.177 -13.885 4.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.184 -14.494 3.288 1.00 0.00 H new ATOM 88 N PRO A 9 -5.064 -10.660 -1.008 1.00 0.00 N ATOM 89 CA PRO A 9 -5.311 -9.996 -2.291 1.00 0.00 C ATOM 90 C PRO A 9 -4.218 -8.993 -2.645 1.00 0.00 C ATOM 91 O PRO A 9 -3.814 -8.883 -3.803 1.00 0.00 O ATOM 92 CB PRO A 9 -6.644 -9.277 -2.068 1.00 0.00 C ATOM 93 CG PRO A 9 -6.716 -9.061 -0.596 1.00 0.00 C ATOM 94 CD PRO A 9 -6.019 -10.237 0.030 1.00 0.00 C ATOM 0 HA PRO A 9 -5.326 -10.704 -3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.679 -8.331 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.482 -9.878 -2.421 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.232 -8.126 -0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.751 -8.998 -0.261 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.511 -9.958 0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.720 -11.033 0.280 1.00 0.00 H new ATOM 102 N PHE A 10 -3.743 -8.263 -1.641 1.00 0.00 N ATOM 103 CA PHE A 10 -2.697 -7.269 -1.846 1.00 0.00 C ATOM 104 C PHE A 10 -1.484 -7.567 -0.970 1.00 0.00 C ATOM 105 O PHE A 10 -1.543 -7.447 0.254 1.00 0.00 O ATOM 106 CB PHE A 10 -3.229 -5.867 -1.541 1.00 0.00 C ATOM 107 CG PHE A 10 -4.601 -5.612 -2.097 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.777 -5.346 -3.445 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.713 -5.638 -1.272 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.038 -5.111 -3.961 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.977 -5.405 -1.782 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.139 -5.140 -3.127 1.00 0.00 C ATOM 0 H PHE A 10 -4.066 -8.342 -0.677 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.388 -7.313 -2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.251 -5.722 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.538 -5.129 -1.947 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.919 -5.322 -4.101 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.592 -5.843 -0.219 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.162 -4.905 -5.014 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.837 -5.430 -1.129 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.125 -4.956 -3.527 1.00 0.00 H new ATOM 122 N LYS A 11 -0.384 -7.956 -1.606 1.00 0.00 N ATOM 123 CA LYS A 11 0.845 -8.271 -0.887 1.00 0.00 C ATOM 124 C LYS A 11 1.980 -7.348 -1.319 1.00 0.00 C ATOM 125 O LYS A 11 2.539 -7.502 -2.406 1.00 0.00 O ATOM 126 CB LYS A 11 1.240 -9.730 -1.125 1.00 0.00 C ATOM 127 CG LYS A 11 2.372 -10.207 -0.232 1.00 0.00 C ATOM 128 CD LYS A 11 3.700 -9.590 -0.636 1.00 0.00 C ATOM 129 CE LYS A 11 4.865 -10.515 -0.317 1.00 0.00 C ATOM 130 NZ LYS A 11 6.175 -9.892 -0.651 1.00 0.00 N ATOM 0 H LYS A 11 -0.319 -8.061 -2.618 1.00 0.00 H new ATOM 0 HA LYS A 11 0.663 -8.120 0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.369 -10.365 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.534 -9.853 -2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.151 -9.951 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.444 -11.293 -0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.690 -9.370 -1.704 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.835 -8.641 -0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.845 -10.773 0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.753 -11.445 -0.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.933 -10.593 -0.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.161 -9.562 -1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.347 -9.085 -0.018 1.00 0.00 H new ATOM 144 N CYS A 12 2.318 -6.391 -0.462 1.00 0.00 N ATOM 145 CA CYS A 12 3.388 -5.444 -0.755 1.00 0.00 C ATOM 146 C CYS A 12 4.501 -6.112 -1.556 1.00 0.00 C ATOM 147 O CYS A 12 5.039 -7.143 -1.151 1.00 0.00 O ATOM 148 CB CYS A 12 3.955 -4.866 0.543 1.00 0.00 C ATOM 149 SG CYS A 12 5.201 -3.561 0.294 1.00 0.00 S ATOM 0 H CYS A 12 1.866 -6.250 0.442 1.00 0.00 H new ATOM 0 HA CYS A 12 2.970 -4.635 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.135 -4.462 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.401 -5.674 1.123 1.00 0.00 H new ATOM 0 HG CYS A 12 4.610 -2.406 0.218 1.00 0.00 H new ATOM 154 N SER A 13 4.843 -5.517 -2.694 1.00 0.00 N ATOM 155 CA SER A 13 5.890 -6.056 -3.555 1.00 0.00 C ATOM 156 C SER A 13 7.272 -5.685 -3.025 1.00 0.00 C ATOM 157 O SER A 13 8.285 -5.910 -3.689 1.00 0.00 O ATOM 158 CB SER A 13 5.722 -5.537 -4.984 1.00 0.00 C ATOM 159 OG SER A 13 6.617 -6.185 -5.870 1.00 0.00 O ATOM 0 H SER A 13 4.410 -4.661 -3.042 1.00 0.00 H new ATOM 0 HA SER A 13 5.801 -7.142 -3.559 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.696 -5.699 -5.315 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.898 -4.461 -5.007 1.00 0.00 H new ATOM 0 HG SER A 13 7.468 -6.351 -5.412 1.00 0.00 H new ATOM 165 N LEU A 14 7.306 -5.116 -1.826 1.00 0.00 N ATOM 166 CA LEU A 14 8.563 -4.713 -1.205 1.00 0.00 C ATOM 167 C LEU A 14 8.893 -5.607 -0.014 1.00 0.00 C ATOM 168 O LEU A 14 10.001 -6.134 0.092 1.00 0.00 O ATOM 169 CB LEU A 14 8.488 -3.253 -0.756 1.00 0.00 C ATOM 170 CG LEU A 14 7.794 -2.289 -1.719 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.568 -0.940 -1.054 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.612 -2.128 -2.993 1.00 0.00 C ATOM 0 H LEU A 14 6.477 -4.923 -1.264 1.00 0.00 H new ATOM 0 HA LEU A 14 9.356 -4.818 -1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.969 -3.215 0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.503 -2.894 -0.583 1.00 0.00 H new ATOM 0 HG LEU A 14 6.823 -2.707 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.073 -0.267 -1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.942 -1.070 -0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.527 -0.515 -0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.104 -1.439 -3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.597 -1.733 -2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.722 -3.097 -3.480 1.00 0.00 H new ATOM 184 N CYS A 15 7.924 -5.776 0.879 1.00 0.00 N ATOM 185 CA CYS A 15 8.110 -6.607 2.062 1.00 0.00 C ATOM 186 C CYS A 15 7.021 -7.673 2.155 1.00 0.00 C ATOM 187 O CYS A 15 6.192 -7.806 1.256 1.00 0.00 O ATOM 188 CB CYS A 15 8.102 -5.743 3.325 1.00 0.00 C ATOM 189 SG CYS A 15 6.470 -5.046 3.738 1.00 0.00 S ATOM 0 H CYS A 15 7.001 -5.348 0.806 1.00 0.00 H new ATOM 0 HA CYS A 15 9.076 -7.105 1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.452 -6.343 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.813 -4.926 3.198 1.00 0.00 H new ATOM 0 HG CYS A 15 6.412 -4.803 5.014 1.00 0.00 H new ATOM 194 N GLU A 16 7.032 -8.429 3.248 1.00 0.00 N ATOM 195 CA GLU A 16 6.046 -9.482 3.458 1.00 0.00 C ATOM 196 C GLU A 16 4.769 -8.918 4.073 1.00 0.00 C ATOM 197 O GLU A 16 4.049 -9.617 4.785 1.00 0.00 O ATOM 198 CB GLU A 16 6.620 -10.576 4.360 1.00 0.00 C ATOM 199 CG GLU A 16 5.853 -11.886 4.293 1.00 0.00 C ATOM 200 CD GLU A 16 6.368 -12.916 5.280 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.519 -13.370 5.117 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.619 -13.266 6.215 1.00 0.00 O ATOM 0 H GLU A 16 7.713 -8.332 4.001 1.00 0.00 H new ATOM 0 HA GLU A 16 5.801 -9.913 2.487 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.658 -10.758 4.081 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.625 -10.220 5.390 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.798 -11.695 4.490 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.920 -12.291 3.283 1.00 0.00 H new ATOM 209 N TYR A 17 4.495 -7.649 3.792 1.00 0.00 N ATOM 210 CA TYR A 17 3.307 -6.989 4.320 1.00 0.00 C ATOM 211 C TYR A 17 2.136 -7.118 3.350 1.00 0.00 C ATOM 212 O TYR A 17 2.259 -6.805 2.166 1.00 0.00 O ATOM 213 CB TYR A 17 3.597 -5.512 4.593 1.00 0.00 C ATOM 214 CG TYR A 17 2.422 -4.762 5.179 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.415 -4.261 4.363 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.319 -4.554 6.549 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.341 -3.575 4.895 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.247 -3.871 7.089 1.00 0.00 C ATOM 219 CZ TYR A 17 0.261 -3.383 6.258 1.00 0.00 C ATOM 220 OH TYR A 17 -0.808 -2.700 6.792 1.00 0.00 O ATOM 0 H TYR A 17 5.079 -7.057 3.202 1.00 0.00 H new ATOM 0 HA TYR A 17 3.036 -7.478 5.256 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.443 -5.437 5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.896 -5.031 3.662 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.473 -4.411 3.295 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.091 -4.933 7.203 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.433 -3.191 4.247 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.181 -3.720 8.156 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.713 -2.653 7.766 1.00 0.00 H new ATOM 230 N ALA A 18 1.000 -7.580 3.863 1.00 0.00 N ATOM 231 CA ALA A 18 -0.194 -7.749 3.044 1.00 0.00 C ATOM 232 C ALA A 18 -1.458 -7.504 3.861 1.00 0.00 C ATOM 233 O ALA A 18 -1.459 -7.651 5.084 1.00 0.00 O ATOM 234 CB ALA A 18 -0.221 -9.141 2.430 1.00 0.00 C ATOM 0 H ALA A 18 0.882 -7.844 4.841 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.162 -7.012 2.242 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.118 -9.253 1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.661 -9.280 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.225 -9.889 3.223 1.00 0.00 H new ATOM 240 N THR A 19 -2.536 -7.129 3.178 1.00 0.00 N ATOM 241 CA THR A 19 -3.806 -6.862 3.841 1.00 0.00 C ATOM 242 C THR A 19 -4.980 -7.116 2.902 1.00 0.00 C ATOM 243 O THR A 19 -4.820 -7.120 1.681 1.00 0.00 O ATOM 244 CB THR A 19 -3.878 -5.412 4.354 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.158 -5.164 4.945 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.636 -4.425 3.222 1.00 0.00 C ATOM 0 H THR A 19 -2.554 -7.004 2.166 1.00 0.00 H new ATOM 0 HA THR A 19 -3.869 -7.543 4.690 1.00 0.00 H new ATOM 0 HB THR A 19 -3.100 -5.277 5.105 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.066 -4.494 5.655 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.692 -3.407 3.608 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.648 -4.597 2.794 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.394 -4.562 2.451 1.00 0.00 H new ATOM 254 N ARG A 20 -6.158 -7.325 3.478 1.00 0.00 N ATOM 255 CA ARG A 20 -7.359 -7.580 2.692 1.00 0.00 C ATOM 256 C ARG A 20 -7.987 -6.272 2.219 1.00 0.00 C ATOM 257 O ARG A 20 -8.652 -6.229 1.184 1.00 0.00 O ATOM 258 CB ARG A 20 -8.374 -8.377 3.514 1.00 0.00 C ATOM 259 CG ARG A 20 -7.878 -9.754 3.924 1.00 0.00 C ATOM 260 CD ARG A 20 -7.911 -10.728 2.756 1.00 0.00 C ATOM 261 NE ARG A 20 -9.253 -11.254 2.520 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.760 -12.295 3.170 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.039 -12.919 4.093 1.00 0.00 N ATOM 264 NH2 ARG A 20 -10.989 -12.715 2.899 1.00 0.00 N ATOM 0 H ARG A 20 -6.307 -7.323 4.487 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.072 -8.163 1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.629 -7.810 4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.291 -8.488 2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.860 -9.677 4.306 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.495 -10.137 4.737 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.555 -10.227 1.856 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.227 -11.554 2.953 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.833 -10.796 1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.094 -12.599 4.304 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.430 -13.718 4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.546 -12.238 2.190 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.377 -13.515 3.399 1.00 0.00 H new ATOM 278 N SER A 21 -7.770 -5.207 2.985 1.00 0.00 N ATOM 279 CA SER A 21 -8.318 -3.898 2.647 1.00 0.00 C ATOM 280 C SER A 21 -7.264 -3.026 1.973 1.00 0.00 C ATOM 281 O SER A 21 -6.409 -2.439 2.637 1.00 0.00 O ATOM 282 CB SER A 21 -8.845 -3.203 3.903 1.00 0.00 C ATOM 283 OG SER A 21 -9.505 -1.992 3.577 1.00 0.00 O ATOM 0 H SER A 21 -7.219 -5.225 3.843 1.00 0.00 H new ATOM 0 HA SER A 21 -9.142 -4.045 1.949 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.533 -3.866 4.428 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.018 -2.999 4.583 1.00 0.00 H new ATOM 0 HG SER A 21 -8.892 -1.239 3.710 1.00 0.00 H new ATOM 289 N LYS A 22 -7.331 -2.944 0.648 1.00 0.00 N ATOM 290 CA LYS A 22 -6.385 -2.143 -0.119 1.00 0.00 C ATOM 291 C LYS A 22 -6.090 -0.824 0.589 1.00 0.00 C ATOM 292 O LYS A 22 -4.960 -0.336 0.567 1.00 0.00 O ATOM 293 CB LYS A 22 -6.934 -1.871 -1.521 1.00 0.00 C ATOM 294 CG LYS A 22 -8.235 -1.087 -1.523 1.00 0.00 C ATOM 295 CD LYS A 22 -8.596 -0.608 -2.919 1.00 0.00 C ATOM 296 CE LYS A 22 -9.002 -1.766 -3.817 1.00 0.00 C ATOM 297 NZ LYS A 22 -9.238 -1.325 -5.220 1.00 0.00 N ATOM 0 H LYS A 22 -8.032 -3.423 0.083 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.455 -2.706 -0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.187 -1.321 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.091 -2.821 -2.031 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.038 -1.712 -1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.145 -0.230 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.413 0.111 -2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.745 -0.087 -3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.222 -2.527 -3.802 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.907 -2.229 -3.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.513 -2.144 -5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.000 -0.617 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.367 -0.906 -5.603 1.00 0.00 H new ATOM 311 N SER A 23 -7.114 -0.252 1.215 1.00 0.00 N ATOM 312 CA SER A 23 -6.965 1.012 1.927 1.00 0.00 C ATOM 313 C SER A 23 -5.853 0.921 2.968 1.00 0.00 C ATOM 314 O SER A 23 -5.025 1.823 3.087 1.00 0.00 O ATOM 315 CB SER A 23 -8.281 1.399 2.604 1.00 0.00 C ATOM 316 OG SER A 23 -8.697 0.400 3.519 1.00 0.00 O ATOM 0 H SER A 23 -8.055 -0.644 1.243 1.00 0.00 H new ATOM 0 HA SER A 23 -6.698 1.780 1.201 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.159 2.348 3.127 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.052 1.548 1.848 1.00 0.00 H new ATOM 0 HG SER A 23 -9.540 0.672 3.939 1.00 0.00 H new ATOM 322 N ASN A 24 -5.841 -0.175 3.719 1.00 0.00 N ATOM 323 CA ASN A 24 -4.832 -0.385 4.751 1.00 0.00 C ATOM 324 C ASN A 24 -3.430 -0.378 4.149 1.00 0.00 C ATOM 325 O ASN A 24 -2.551 0.355 4.605 1.00 0.00 O ATOM 326 CB ASN A 24 -5.081 -1.709 5.476 1.00 0.00 C ATOM 327 CG ASN A 24 -6.371 -1.697 6.274 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.342 -1.042 5.896 1.00 0.00 O ATOM 329 ND2 ASN A 24 -6.385 -2.425 7.385 1.00 0.00 N ATOM 0 H ASN A 24 -6.519 -0.932 3.632 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.905 0.433 5.468 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.115 -2.519 4.747 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.245 -1.917 6.144 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.225 -2.457 7.963 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.556 -2.952 7.660 1.00 0.00 H new ATOM 336 N LEU A 25 -3.228 -1.197 3.123 1.00 0.00 N ATOM 337 CA LEU A 25 -1.933 -1.285 2.458 1.00 0.00 C ATOM 338 C LEU A 25 -1.457 0.093 2.009 1.00 0.00 C ATOM 339 O LEU A 25 -0.323 0.489 2.280 1.00 0.00 O ATOM 340 CB LEU A 25 -2.019 -2.225 1.254 1.00 0.00 C ATOM 341 CG LEU A 25 -0.715 -2.457 0.489 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.407 -2.826 1.447 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.900 -3.540 -0.563 1.00 0.00 C ATOM 0 H LEU A 25 -3.944 -1.810 2.733 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.212 -1.683 3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.392 -3.190 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.758 -1.827 0.559 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.442 -1.531 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.327 -2.987 0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.556 -2.017 2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.144 -3.739 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.038 -3.692 -1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.197 -4.471 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.674 -3.235 -1.267 1.00 0.00 H new ATOM 355 N LYS A 26 -2.331 0.820 1.321 1.00 0.00 N ATOM 356 CA LYS A 26 -2.002 2.156 0.837 1.00 0.00 C ATOM 357 C LYS A 26 -1.276 2.961 1.910 1.00 0.00 C ATOM 358 O LYS A 26 -0.356 3.721 1.613 1.00 0.00 O ATOM 359 CB LYS A 26 -3.273 2.891 0.406 1.00 0.00 C ATOM 360 CG LYS A 26 -3.095 4.395 0.285 1.00 0.00 C ATOM 361 CD LYS A 26 -3.329 5.092 1.615 1.00 0.00 C ATOM 362 CE LYS A 26 -2.503 6.364 1.730 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.212 7.540 1.155 1.00 0.00 N ATOM 0 H LYS A 26 -3.273 0.507 1.086 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.340 2.051 -0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.604 2.494 -0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.064 2.684 1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.089 4.616 -0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.789 4.786 -0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.387 5.333 1.720 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.074 4.416 2.431 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.274 6.555 2.779 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.552 6.227 1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.616 8.387 1.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.408 7.369 0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.108 7.687 1.662 1.00 0.00 H new ATOM 377 N ALA A 27 -1.695 2.786 3.159 1.00 0.00 N ATOM 378 CA ALA A 27 -1.082 3.493 4.277 1.00 0.00 C ATOM 379 C ALA A 27 0.281 2.902 4.619 1.00 0.00 C ATOM 380 O ALA A 27 1.200 3.621 5.013 1.00 0.00 O ATOM 381 CB ALA A 27 -1.997 3.454 5.492 1.00 0.00 C ATOM 0 H ALA A 27 -2.457 2.161 3.422 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.934 4.532 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.526 3.986 6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.947 3.930 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.174 2.418 5.781 1.00 0.00 H new ATOM 387 N HIS A 28 0.405 1.587 4.468 1.00 0.00 N ATOM 388 CA HIS A 28 1.658 0.899 4.762 1.00 0.00 C ATOM 389 C HIS A 28 2.723 1.243 3.725 1.00 0.00 C ATOM 390 O HIS A 28 3.859 1.563 4.071 1.00 0.00 O ATOM 391 CB HIS A 28 1.436 -0.613 4.800 1.00 0.00 C ATOM 392 CG HIS A 28 2.660 -1.407 4.462 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.590 -1.794 5.404 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.104 -1.887 3.277 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.554 -2.478 4.812 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.283 -2.549 3.521 1.00 0.00 N ATOM 0 H HIS A 28 -0.346 0.977 4.144 1.00 0.00 H new ATOM 0 HA HIS A 28 2.007 1.232 5.739 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.092 -0.897 5.795 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.640 -0.873 4.102 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.621 -1.771 2.318 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.417 -2.906 5.301 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.856 -3.019 2.820 1.00 0.00 H new ATOM 404 N MET A 29 2.347 1.173 2.452 1.00 0.00 N ATOM 405 CA MET A 29 3.270 1.477 1.365 1.00 0.00 C ATOM 406 C MET A 29 3.978 2.806 1.609 1.00 0.00 C ATOM 407 O MET A 29 5.155 2.961 1.286 1.00 0.00 O ATOM 408 CB MET A 29 2.524 1.521 0.030 1.00 0.00 C ATOM 409 CG MET A 29 1.808 0.223 -0.309 1.00 0.00 C ATOM 410 SD MET A 29 2.910 -1.203 -0.289 1.00 0.00 S ATOM 411 CE MET A 29 3.938 -0.857 -1.715 1.00 0.00 C ATOM 0 H MET A 29 1.410 0.909 2.148 1.00 0.00 H new ATOM 0 HA MET A 29 4.020 0.687 1.327 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.796 2.332 0.056 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.232 1.754 -0.765 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.999 0.062 0.403 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.352 0.311 -1.295 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.538 -1.735 -1.953 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.306 -0.608 -2.567 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.596 -0.017 -1.494 1.00 0.00 H new ATOM 421 N ASN A 30 3.253 3.762 2.180 1.00 0.00 N ATOM 422 CA ASN A 30 3.812 5.078 2.467 1.00 0.00 C ATOM 423 C ASN A 30 5.077 4.959 3.311 1.00 0.00 C ATOM 424 O ASN A 30 6.047 5.687 3.100 1.00 0.00 O ATOM 425 CB ASN A 30 2.781 5.946 3.191 1.00 0.00 C ATOM 426 CG ASN A 30 1.919 6.743 2.230 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.285 6.946 1.073 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.767 7.198 2.708 1.00 0.00 N ATOM 0 H ASN A 30 2.277 3.650 2.453 1.00 0.00 H new ATOM 0 HA ASN A 30 4.072 5.550 1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.143 5.311 3.806 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.296 6.630 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.145 7.740 2.109 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.504 7.005 3.675 1.00 0.00 H new ATOM 435 N ARG A 31 5.059 4.037 4.268 1.00 0.00 N ATOM 436 CA ARG A 31 6.204 3.823 5.144 1.00 0.00 C ATOM 437 C ARG A 31 7.460 3.517 4.334 1.00 0.00 C ATOM 438 O ARG A 31 8.580 3.717 4.805 1.00 0.00 O ATOM 439 CB ARG A 31 5.921 2.678 6.118 1.00 0.00 C ATOM 440 CG ARG A 31 4.761 2.953 7.061 1.00 0.00 C ATOM 441 CD ARG A 31 4.381 1.712 7.854 1.00 0.00 C ATOM 442 NE ARG A 31 5.264 1.501 8.998 1.00 0.00 N ATOM 443 CZ ARG A 31 6.434 0.878 8.917 1.00 0.00 C ATOM 444 NH1 ARG A 31 6.859 0.406 7.753 1.00 0.00 N ATOM 445 NH2 ARG A 31 7.181 0.725 10.003 1.00 0.00 N ATOM 0 H ARG A 31 4.264 3.426 4.456 1.00 0.00 H new ATOM 0 HA ARG A 31 6.372 4.739 5.710 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.709 1.773 5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.818 2.482 6.706 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.031 3.756 7.747 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.900 3.298 6.489 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.352 1.806 8.203 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.418 0.840 7.202 1.00 0.00 H new ATOM 0 HE ARG A 31 4.966 1.851 9.908 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.287 0.521 6.916 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.758 -0.072 7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.857 1.086 10.900 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.080 0.246 9.941 1.00 0.00 H new