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 17 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 24 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Set 2.1: A 12 CYS SG : rot 87:sc= 1.94 USER MOD Set 2.2: A 15 CYS SG : rot -41:sc= -3.41! USER MOD Set 2.3: A 28 HIS : no HD1:sc= -2.71 K(o=-4.2,f=-6.6) USER MOD Set 2.4: A 29 MET CE :methyl -169:sc=-0.00437 (180deg=-0.163) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0656) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -2.29 (180deg=-2.89!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 150:sc= 0 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=-0.00154 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.023 K(o=-0.023,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.417 -13.268 -0.162 1.00 0.00 N ATOM 67 CA LYS A 8 -4.051 -11.969 0.030 1.00 0.00 C ATOM 68 C LYS A 8 -4.167 -11.218 -1.293 1.00 0.00 C ATOM 69 O LYS A 8 -3.423 -11.467 -2.242 1.00 0.00 O ATOM 70 CB LYS A 8 -3.255 -11.133 1.035 1.00 0.00 C ATOM 71 CG LYS A 8 -3.650 -11.381 2.481 1.00 0.00 C ATOM 72 CD LYS A 8 -3.143 -12.726 2.975 1.00 0.00 C ATOM 73 CE LYS A 8 -1.731 -12.620 3.530 1.00 0.00 C ATOM 74 NZ LYS A 8 -1.709 -11.970 4.870 1.00 0.00 N ATOM 0 HA LYS A 8 -5.055 -12.138 0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.193 -11.350 0.915 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.393 -10.076 0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.249 -10.587 3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.735 -11.344 2.574 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.811 -13.106 3.748 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.160 -13.445 2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.293 -13.616 3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.111 -12.049 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.771 -12.097 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.908 -10.955 4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.432 -12.404 5.478 1.00 0.00 H new ATOM 88 N PRO A 9 -5.120 -10.277 -1.359 1.00 0.00 N ATOM 89 CA PRO A 9 -5.353 -9.470 -2.560 1.00 0.00 C ATOM 90 C PRO A 9 -4.222 -8.482 -2.824 1.00 0.00 C ATOM 91 O PRO A 9 -3.804 -8.292 -3.966 1.00 0.00 O ATOM 92 CB PRO A 9 -6.651 -8.724 -2.239 1.00 0.00 C ATOM 93 CG PRO A 9 -6.695 -8.663 -0.751 1.00 0.00 C ATOM 94 CD PRO A 9 -6.043 -9.927 -0.266 1.00 0.00 C ATOM 0 HA PRO A 9 -5.409 -10.084 -3.459 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.652 -7.726 -2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.518 -9.249 -2.640 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.167 -7.784 -0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.722 -8.592 -0.393 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.512 -9.770 0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.775 -10.715 -0.091 1.00 0.00 H new ATOM 102 N PHE A 10 -3.730 -7.856 -1.760 1.00 0.00 N ATOM 103 CA PHE A 10 -2.646 -6.887 -1.877 1.00 0.00 C ATOM 104 C PHE A 10 -1.456 -7.294 -1.013 1.00 0.00 C ATOM 105 O PHE A 10 -1.493 -7.175 0.212 1.00 0.00 O ATOM 106 CB PHE A 10 -3.133 -5.494 -1.470 1.00 0.00 C ATOM 107 CG PHE A 10 -4.498 -5.158 -1.999 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.666 -4.757 -3.315 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.613 -5.242 -1.181 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.921 -4.447 -3.805 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.870 -4.934 -1.666 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.024 -4.535 -2.979 1.00 0.00 C ATOM 0 H PHE A 10 -4.064 -8.002 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.325 -6.863 -2.918 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.147 -5.426 -0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.421 -4.750 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.807 -4.686 -3.965 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.499 -5.552 -0.153 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.039 -4.136 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.731 -5.005 -1.018 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.005 -4.292 -3.359 1.00 0.00 H new ATOM 122 N LYS A 11 -0.401 -7.776 -1.661 1.00 0.00 N ATOM 123 CA LYS A 11 0.802 -8.202 -0.954 1.00 0.00 C ATOM 124 C LYS A 11 1.995 -7.332 -1.339 1.00 0.00 C ATOM 125 O LYS A 11 2.519 -7.435 -2.448 1.00 0.00 O ATOM 126 CB LYS A 11 1.106 -9.669 -1.262 1.00 0.00 C ATOM 127 CG LYS A 11 1.997 -10.336 -0.228 1.00 0.00 C ATOM 128 CD LYS A 11 3.422 -9.814 -0.300 1.00 0.00 C ATOM 129 CE LYS A 11 4.422 -10.854 0.181 1.00 0.00 C ATOM 130 NZ LYS A 11 4.100 -11.342 1.551 1.00 0.00 N ATOM 0 H LYS A 11 -0.354 -7.882 -2.674 1.00 0.00 H new ATOM 0 HA LYS A 11 0.624 -8.091 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.168 -10.219 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.585 -9.735 -2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.594 -10.159 0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.995 -11.414 -0.386 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.655 -9.531 -1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.512 -8.913 0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.432 -11.696 -0.511 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.424 -10.425 0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.922 -11.845 1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.866 -10.533 2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.287 -11.989 1.507 1.00 0.00 H new ATOM 144 N CYS A 12 2.420 -6.478 -0.414 1.00 0.00 N ATOM 145 CA CYS A 12 3.552 -5.591 -0.655 1.00 0.00 C ATOM 146 C CYS A 12 4.670 -6.324 -1.393 1.00 0.00 C ATOM 147 O CYS A 12 5.097 -7.402 -0.980 1.00 0.00 O ATOM 148 CB CYS A 12 4.080 -5.032 0.667 1.00 0.00 C ATOM 149 SG CYS A 12 5.377 -3.768 0.475 1.00 0.00 S ATOM 0 H CYS A 12 1.998 -6.381 0.509 1.00 0.00 H new ATOM 0 HA CYS A 12 3.208 -4.766 -1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.248 -4.602 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.474 -5.854 1.265 1.00 0.00 H new ATOM 0 HG CYS A 12 4.826 -2.598 0.345 1.00 0.00 H new ATOM 154 N SER A 13 5.139 -5.730 -2.485 1.00 0.00 N ATOM 155 CA SER A 13 6.204 -6.327 -3.282 1.00 0.00 C ATOM 156 C SER A 13 7.571 -6.017 -2.681 1.00 0.00 C ATOM 157 O SER A 13 8.607 -6.307 -3.281 1.00 0.00 O ATOM 158 CB SER A 13 6.140 -5.816 -4.723 1.00 0.00 C ATOM 159 OG SER A 13 5.091 -6.444 -5.441 1.00 0.00 O ATOM 0 H SER A 13 4.798 -4.836 -2.838 1.00 0.00 H new ATOM 0 HA SER A 13 6.062 -7.408 -3.281 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.989 -4.736 -4.723 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.090 -6.005 -5.222 1.00 0.00 H new ATOM 0 HG SER A 13 5.070 -6.099 -6.358 1.00 0.00 H new ATOM 165 N LEU A 14 7.567 -5.425 -1.492 1.00 0.00 N ATOM 166 CA LEU A 14 8.806 -5.074 -0.807 1.00 0.00 C ATOM 167 C LEU A 14 9.044 -5.988 0.391 1.00 0.00 C ATOM 168 O LEU A 14 10.100 -6.612 0.509 1.00 0.00 O ATOM 169 CB LEU A 14 8.764 -3.615 -0.349 1.00 0.00 C ATOM 170 CG LEU A 14 8.145 -2.621 -1.333 1.00 0.00 C ATOM 171 CD1 LEU A 14 8.076 -1.233 -0.715 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.938 -2.591 -2.631 1.00 0.00 C ATOM 0 H LEU A 14 6.719 -5.178 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 14 9.629 -5.204 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.207 -3.564 0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.783 -3.294 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 14 7.130 -2.947 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.633 -0.539 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.464 -1.266 0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.081 -0.898 -0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.483 -1.878 -3.319 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.965 -2.290 -2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.935 -3.583 -3.082 1.00 0.00 H new ATOM 184 N CYS A 15 8.056 -6.065 1.275 1.00 0.00 N ATOM 185 CA CYS A 15 8.156 -6.904 2.463 1.00 0.00 C ATOM 186 C CYS A 15 7.035 -7.939 2.494 1.00 0.00 C ATOM 187 O CYS A 15 6.246 -8.041 1.556 1.00 0.00 O ATOM 188 CB CYS A 15 8.105 -6.043 3.727 1.00 0.00 C ATOM 189 SG CYS A 15 6.518 -5.186 3.980 1.00 0.00 S ATOM 0 H CYS A 15 7.176 -5.556 1.191 1.00 0.00 H new ATOM 0 HA CYS A 15 9.111 -7.429 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.306 -6.675 4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.903 -5.302 3.681 1.00 0.00 H new ATOM 0 HG CYS A 15 6.092 -4.717 2.845 1.00 0.00 H new ATOM 194 N GLU A 16 6.972 -8.703 3.580 1.00 0.00 N ATOM 195 CA GLU A 16 5.948 -9.730 3.733 1.00 0.00 C ATOM 196 C GLU A 16 4.657 -9.133 4.286 1.00 0.00 C ATOM 197 O GLU A 16 3.860 -9.827 4.917 1.00 0.00 O ATOM 198 CB GLU A 16 6.445 -10.843 4.658 1.00 0.00 C ATOM 199 CG GLU A 16 5.644 -12.130 4.545 1.00 0.00 C ATOM 200 CD GLU A 16 6.194 -13.068 3.489 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.409 -12.996 3.206 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.411 -13.874 2.944 1.00 0.00 O ATOM 0 H GLU A 16 7.618 -8.630 4.366 1.00 0.00 H new ATOM 0 HA GLU A 16 5.741 -10.150 2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.490 -11.054 4.430 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.408 -10.491 5.689 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.640 -12.637 5.510 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.608 -11.889 4.308 1.00 0.00 H new ATOM 209 N TYR A 17 4.458 -7.842 4.044 1.00 0.00 N ATOM 210 CA TYR A 17 3.266 -7.150 4.519 1.00 0.00 C ATOM 211 C TYR A 17 2.122 -7.288 3.520 1.00 0.00 C ATOM 212 O TYR A 17 2.287 -7.025 2.329 1.00 0.00 O ATOM 213 CB TYR A 17 3.572 -5.671 4.760 1.00 0.00 C ATOM 214 CG TYR A 17 2.411 -4.901 5.349 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.416 -4.376 4.533 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.310 -4.696 6.719 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.354 -3.672 5.066 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.251 -3.994 7.260 1.00 0.00 C ATOM 219 CZ TYR A 17 0.276 -3.483 6.430 1.00 0.00 C ATOM 220 OH TYR A 17 -0.780 -2.782 6.965 1.00 0.00 O ATOM 0 H TYR A 17 5.107 -7.254 3.522 1.00 0.00 H new ATOM 0 HA TYR A 17 2.960 -7.609 5.459 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.428 -5.590 5.430 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.861 -5.210 3.816 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.474 -4.521 3.464 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.073 -5.093 7.373 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.412 -3.271 4.418 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.187 -3.846 8.328 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.685 -2.741 7.939 1.00 0.00 H new ATOM 230 N ALA A 18 0.960 -7.701 4.015 1.00 0.00 N ATOM 231 CA ALA A 18 -0.214 -7.872 3.168 1.00 0.00 C ATOM 232 C ALA A 18 -1.497 -7.590 3.943 1.00 0.00 C ATOM 233 O ALA A 18 -1.545 -7.748 5.163 1.00 0.00 O ATOM 234 CB ALA A 18 -0.245 -9.277 2.585 1.00 0.00 C ATOM 0 H ALA A 18 0.806 -7.923 4.999 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.149 -7.153 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.127 -9.390 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.651 -9.443 1.988 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.282 -10.006 3.394 1.00 0.00 H new ATOM 240 N THR A 19 -2.535 -7.169 3.228 1.00 0.00 N ATOM 241 CA THR A 19 -3.818 -6.863 3.849 1.00 0.00 C ATOM 242 C THR A 19 -4.963 -7.026 2.856 1.00 0.00 C ATOM 243 O THR A 19 -4.807 -6.754 1.665 1.00 0.00 O ATOM 244 CB THR A 19 -3.841 -5.429 4.411 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.066 -5.200 5.117 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.695 -4.407 3.294 1.00 0.00 C ATOM 0 H THR A 19 -2.513 -7.032 2.217 1.00 0.00 H new ATOM 0 HA THR A 19 -3.949 -7.569 4.669 1.00 0.00 H new ATOM 0 HB THR A 19 -3.000 -5.317 5.096 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.913 -4.553 5.837 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.714 -3.402 3.716 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.749 -4.566 2.777 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.518 -4.520 2.588 1.00 0.00 H new ATOM 254 N ARG A 20 -6.112 -7.471 3.353 1.00 0.00 N ATOM 255 CA ARG A 20 -7.283 -7.671 2.508 1.00 0.00 C ATOM 256 C ARG A 20 -7.857 -6.333 2.050 1.00 0.00 C ATOM 257 O ARG A 20 -8.253 -6.179 0.894 1.00 0.00 O ATOM 258 CB ARG A 20 -8.352 -8.465 3.260 1.00 0.00 C ATOM 259 CG ARG A 20 -8.064 -9.956 3.333 1.00 0.00 C ATOM 260 CD ARG A 20 -8.382 -10.650 2.018 1.00 0.00 C ATOM 261 NE ARG A 20 -9.765 -11.114 1.964 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.361 -11.520 0.848 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.698 -11.519 -0.300 1.00 0.00 N ATOM 264 NH2 ARG A 20 -11.623 -11.928 0.879 1.00 0.00 N ATOM 0 H ARG A 20 -6.257 -7.700 4.336 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.973 -8.235 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.441 -8.071 4.272 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.315 -8.313 2.773 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.015 -10.113 3.584 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.654 -10.403 4.133 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.198 -9.963 1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.710 -11.498 1.884 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.303 -11.127 2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.728 -11.206 -0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.158 -11.831 -1.155 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.137 -11.930 1.760 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.080 -12.239 0.022 1.00 0.00 H new ATOM 278 N SER A 21 -7.900 -5.369 2.964 1.00 0.00 N ATOM 279 CA SER A 21 -8.429 -4.046 2.655 1.00 0.00 C ATOM 280 C SER A 21 -7.346 -3.152 2.059 1.00 0.00 C ATOM 281 O SER A 21 -6.468 -2.662 2.770 1.00 0.00 O ATOM 282 CB SER A 21 -9.006 -3.397 3.915 1.00 0.00 C ATOM 283 OG SER A 21 -10.341 -3.816 4.139 1.00 0.00 O ATOM 0 H SER A 21 -7.575 -5.479 3.924 1.00 0.00 H new ATOM 0 HA SER A 21 -9.224 -4.163 1.918 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.391 -3.657 4.776 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.974 -2.312 3.816 1.00 0.00 H new ATOM 0 HG SER A 21 -10.686 -3.389 4.951 1.00 0.00 H new ATOM 289 N LYS A 22 -7.413 -2.945 0.749 1.00 0.00 N ATOM 290 CA LYS A 22 -6.440 -2.110 0.055 1.00 0.00 C ATOM 291 C LYS A 22 -6.124 -0.856 0.864 1.00 0.00 C ATOM 292 O LYS A 22 -4.965 -0.581 1.174 1.00 0.00 O ATOM 293 CB LYS A 22 -6.967 -1.718 -1.328 1.00 0.00 C ATOM 294 CG LYS A 22 -5.875 -1.315 -2.303 1.00 0.00 C ATOM 295 CD LYS A 22 -6.435 -0.519 -3.470 1.00 0.00 C ATOM 296 CE LYS A 22 -6.954 -1.433 -4.570 1.00 0.00 C ATOM 297 NZ LYS A 22 -8.042 -0.789 -5.357 1.00 0.00 N ATOM 0 H LYS A 22 -8.132 -3.344 0.146 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.522 -2.686 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.525 -2.556 -1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.669 -0.891 -1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.123 -0.721 -1.783 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.373 -2.207 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.242 0.124 -3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.660 0.133 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.134 -1.702 -5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.323 -2.359 -4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.369 -1.443 -6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.835 -0.555 -4.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.683 0.081 -5.799 1.00 0.00 H new ATOM 311 N SER A 23 -7.162 -0.099 1.203 1.00 0.00 N ATOM 312 CA SER A 23 -6.995 1.128 1.974 1.00 0.00 C ATOM 313 C SER A 23 -5.874 0.976 2.998 1.00 0.00 C ATOM 314 O SER A 23 -5.054 1.876 3.174 1.00 0.00 O ATOM 315 CB SER A 23 -8.301 1.493 2.682 1.00 0.00 C ATOM 316 OG SER A 23 -8.718 0.454 3.551 1.00 0.00 O ATOM 0 H SER A 23 -8.128 -0.313 0.956 1.00 0.00 H new ATOM 0 HA SER A 23 -6.729 1.929 1.284 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.166 2.414 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.078 1.686 1.942 1.00 0.00 H new ATOM 0 HG SER A 23 -9.554 0.713 3.993 1.00 0.00 H new ATOM 322 N ASN A 24 -5.846 -0.169 3.671 1.00 0.00 N ATOM 323 CA ASN A 24 -4.827 -0.440 4.679 1.00 0.00 C ATOM 324 C ASN A 24 -3.431 -0.397 4.065 1.00 0.00 C ATOM 325 O ASN A 24 -2.631 0.488 4.375 1.00 0.00 O ATOM 326 CB ASN A 24 -5.069 -1.804 5.326 1.00 0.00 C ATOM 327 CG ASN A 24 -4.576 -1.860 6.759 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.438 -1.492 7.051 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.433 -2.323 7.662 1.00 0.00 N ATOM 0 H ASN A 24 -6.518 -0.925 3.537 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.893 0.334 5.444 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.135 -2.030 5.302 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.567 -2.575 4.741 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.157 -2.384 8.642 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.367 -2.617 7.375 1.00 0.00 H new ATOM 336 N LEU A 25 -3.144 -1.357 3.192 1.00 0.00 N ATOM 337 CA LEU A 25 -1.845 -1.429 2.534 1.00 0.00 C ATOM 338 C LEU A 25 -1.399 -0.050 2.057 1.00 0.00 C ATOM 339 O LEU A 25 -0.281 0.384 2.337 1.00 0.00 O ATOM 340 CB LEU A 25 -1.904 -2.396 1.350 1.00 0.00 C ATOM 341 CG LEU A 25 -0.608 -2.566 0.556 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.540 -2.937 1.482 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.782 -3.617 -0.530 1.00 0.00 C ATOM 0 H LEU A 25 -3.794 -2.096 2.924 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.118 -1.795 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.210 -3.374 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.683 -2.056 0.667 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.369 -1.616 0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.454 -3.054 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.680 -2.149 2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.310 -3.874 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.150 -3.725 -1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.045 -4.571 -0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.576 -3.309 -1.211 1.00 0.00 H new ATOM 355 N LYS A 26 -2.280 0.634 1.336 1.00 0.00 N ATOM 356 CA LYS A 26 -1.980 1.966 0.822 1.00 0.00 C ATOM 357 C LYS A 26 -1.227 2.792 1.860 1.00 0.00 C ATOM 358 O LYS A 26 -0.292 3.521 1.527 1.00 0.00 O ATOM 359 CB LYS A 26 -3.271 2.683 0.422 1.00 0.00 C ATOM 360 CG LYS A 26 -3.037 4.011 -0.277 1.00 0.00 C ATOM 361 CD LYS A 26 -2.951 5.157 0.717 1.00 0.00 C ATOM 362 CE LYS A 26 -4.329 5.702 1.060 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.248 6.990 1.803 1.00 0.00 N ATOM 0 H LYS A 26 -3.209 0.288 1.094 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.346 1.855 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.849 2.033 -0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.874 2.853 1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.115 3.961 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.847 4.200 -0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.457 4.815 1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.336 5.955 0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.900 5.847 0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.870 4.970 1.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.208 7.328 2.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.725 6.847 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.755 7.696 1.221 1.00 0.00 H new ATOM 377 N ALA A 27 -1.639 2.672 3.117 1.00 0.00 N ATOM 378 CA ALA A 27 -1.000 3.405 4.204 1.00 0.00 C ATOM 379 C ALA A 27 0.372 2.824 4.526 1.00 0.00 C ATOM 380 O ALA A 27 1.314 3.559 4.825 1.00 0.00 O ATOM 381 CB ALA A 27 -1.886 3.392 5.441 1.00 0.00 C ATOM 0 H ALA A 27 -2.412 2.074 3.409 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.861 4.437 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.397 3.943 6.245 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.842 3.861 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.055 2.363 5.757 1.00 0.00 H new ATOM 387 N HIS A 28 0.478 1.500 4.466 1.00 0.00 N ATOM 388 CA HIS A 28 1.736 0.820 4.752 1.00 0.00 C ATOM 389 C HIS A 28 2.789 1.160 3.701 1.00 0.00 C ATOM 390 O HIS A 28 3.918 1.520 4.033 1.00 0.00 O ATOM 391 CB HIS A 28 1.522 -0.692 4.805 1.00 0.00 C ATOM 392 CG HIS A 28 2.745 -1.483 4.455 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.703 -1.838 5.381 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.163 -1.990 3.271 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.657 -2.527 4.783 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.353 -2.634 3.502 1.00 0.00 N ATOM 0 H HIS A 28 -0.292 0.877 4.222 1.00 0.00 H new ATOM 0 HA HIS A 28 2.093 1.163 5.723 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.194 -0.969 5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.717 -0.961 4.121 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.655 -1.904 2.322 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.536 -2.934 5.260 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.912 -3.117 2.799 1.00 0.00 H new ATOM 404 N MET A 29 2.411 1.043 2.432 1.00 0.00 N ATOM 405 CA MET A 29 3.323 1.339 1.333 1.00 0.00 C ATOM 406 C MET A 29 3.999 2.691 1.537 1.00 0.00 C ATOM 407 O MET A 29 5.208 2.824 1.353 1.00 0.00 O ATOM 408 CB MET A 29 2.570 1.327 0.001 1.00 0.00 C ATOM 409 CG MET A 29 1.937 -0.015 -0.328 1.00 0.00 C ATOM 410 SD MET A 29 3.124 -1.372 -0.287 1.00 0.00 S ATOM 411 CE MET A 29 4.164 -0.953 -1.683 1.00 0.00 C ATOM 0 H MET A 29 1.480 0.746 2.140 1.00 0.00 H new ATOM 0 HA MET A 29 4.093 0.568 1.314 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.792 2.090 0.026 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.259 1.600 -0.799 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.135 -0.218 0.382 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.482 0.035 -1.317 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.823 -1.791 -1.910 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.540 -0.737 -2.550 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.764 -0.076 -1.440 1.00 0.00 H new ATOM 421 N ASN A 30 3.210 3.691 1.916 1.00 0.00 N ATOM 422 CA ASN A 30 3.734 5.033 2.144 1.00 0.00 C ATOM 423 C ASN A 30 4.968 4.991 3.039 1.00 0.00 C ATOM 424 O ASN A 30 5.978 5.635 2.753 1.00 0.00 O ATOM 425 CB ASN A 30 2.661 5.921 2.776 1.00 0.00 C ATOM 426 CG ASN A 30 1.707 6.497 1.748 1.00 0.00 C ATOM 427 OD1 ASN A 30 1.693 6.074 0.592 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.903 7.469 2.165 1.00 0.00 N ATOM 0 H ASN A 30 2.206 3.598 2.072 1.00 0.00 H new ATOM 0 HA ASN A 30 4.021 5.452 1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.097 5.341 3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.141 6.735 3.319 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.240 7.896 1.518 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.949 7.789 3.133 1.00 0.00 H new ATOM 435 N ARG A 31 4.879 4.229 4.124 1.00 0.00 N ATOM 436 CA ARG A 31 5.988 4.103 5.062 1.00 0.00 C ATOM 437 C ARG A 31 7.299 3.851 4.324 1.00 0.00 C ATOM 438 O ARG A 31 8.333 4.432 4.656 1.00 0.00 O ATOM 439 CB ARG A 31 5.721 2.967 6.051 1.00 0.00 C ATOM 440 CG ARG A 31 4.594 3.262 7.028 1.00 0.00 C ATOM 441 CD ARG A 31 4.529 2.220 8.134 1.00 0.00 C ATOM 442 NE ARG A 31 3.754 2.687 9.281 1.00 0.00 N ATOM 443 CZ ARG A 31 2.437 2.857 9.257 1.00 0.00 C ATOM 444 NH1 ARG A 31 1.751 2.599 8.152 1.00 0.00 N ATOM 445 NH2 ARG A 31 1.803 3.285 10.341 1.00 0.00 N ATOM 0 H ARG A 31 4.051 3.690 4.375 1.00 0.00 H new ATOM 0 HA ARG A 31 6.075 5.041 5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.480 2.061 5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.633 2.763 6.612 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.739 4.250 7.465 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.644 3.287 6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.084 1.305 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.540 1.970 8.457 1.00 0.00 H new ATOM 0 HE ARG A 31 4.251 2.894 10.147 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.235 2.269 7.317 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.740 2.731 8.137 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.327 3.484 11.193 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.792 3.415 10.322 1.00 0.00 H new