USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot 120:sc= 0.327 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -0.817 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.2! X(o=-7!,f=-7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.35! C(o=-7!,f=-7.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -139:sc= -0.184 (180deg=-1.25) USER MOD Single : A 27 ASN :FLIP amide:sc= -1.09 F(o=-2.6!,f=-1.1) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 32 GLN : amide:sc= -0.777 K(o=-0.78,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.563 -9.032 -3.684 1.00 0.00 N ATOM 88 CA GLU A 10 -9.144 -9.341 -3.815 1.00 0.00 C ATOM 89 C GLU A 10 -8.392 -8.180 -4.460 1.00 0.00 C ATOM 90 O GLU A 10 -8.999 -7.232 -4.958 1.00 0.00 O ATOM 91 CB GLU A 10 -8.950 -10.612 -4.644 1.00 0.00 C ATOM 92 CG GLU A 10 -9.222 -11.891 -3.870 1.00 0.00 C ATOM 93 CD GLU A 10 -10.687 -12.056 -3.513 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.467 -12.480 -4.391 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.052 -11.761 -2.356 1.00 0.00 O ATOM 0 HA GLU A 10 -8.740 -9.503 -2.816 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.610 -10.575 -5.511 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.928 -10.637 -5.022 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.898 -12.746 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.627 -11.892 -2.957 1.00 0.00 H new ATOM 102 N LYS A 11 -7.066 -8.262 -4.446 1.00 0.00 N ATOM 103 CA LYS A 11 -6.228 -7.220 -5.029 1.00 0.00 C ATOM 104 C LYS A 11 -5.514 -7.731 -6.276 1.00 0.00 C ATOM 105 O LYS A 11 -4.595 -8.546 -6.204 1.00 0.00 O ATOM 106 CB LYS A 11 -5.202 -6.729 -4.006 1.00 0.00 C ATOM 107 CG LYS A 11 -5.815 -6.322 -2.677 1.00 0.00 C ATOM 108 CD LYS A 11 -4.810 -6.431 -1.542 1.00 0.00 C ATOM 109 CE LYS A 11 -5.295 -5.705 -0.297 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.322 -5.820 0.826 1.00 0.00 N ATOM 0 H LYS A 11 -6.548 -9.040 -4.037 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.872 -6.389 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.469 -7.517 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.663 -5.879 -4.424 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.181 -5.297 -2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.676 -6.955 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.637 -7.481 -1.308 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.855 -6.013 -1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.458 -4.653 -0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.256 -6.116 0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.689 -5.312 1.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.185 -6.823 1.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.412 -5.405 0.541 1.00 0.00 H new ATOM 124 N PRO A 12 -5.944 -7.240 -7.448 1.00 0.00 N ATOM 125 CA PRO A 12 -5.358 -7.632 -8.733 1.00 0.00 C ATOM 126 C PRO A 12 -3.944 -7.091 -8.914 1.00 0.00 C ATOM 127 O PRO A 12 -3.106 -7.720 -9.561 1.00 0.00 O ATOM 128 CB PRO A 12 -6.305 -7.006 -9.761 1.00 0.00 C ATOM 129 CG PRO A 12 -6.926 -5.853 -9.051 1.00 0.00 C ATOM 130 CD PRO A 12 -7.036 -6.265 -7.609 1.00 0.00 C ATOM 0 HA PRO A 12 -5.263 -8.714 -8.824 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.765 -6.679 -10.650 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.059 -7.720 -10.091 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.316 -4.956 -9.155 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.907 -5.621 -9.466 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.917 -5.414 -6.938 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.007 -6.710 -7.391 1.00 0.00 H new ATOM 138 N TYR A 13 -3.684 -5.922 -8.339 1.00 0.00 N ATOM 139 CA TYR A 13 -2.371 -5.296 -8.438 1.00 0.00 C ATOM 140 C TYR A 13 -1.428 -5.836 -7.368 1.00 0.00 C ATOM 141 O TYR A 13 -1.722 -5.771 -6.175 1.00 0.00 O ATOM 142 CB TYR A 13 -2.496 -3.777 -8.304 1.00 0.00 C ATOM 143 CG TYR A 13 -3.624 -3.188 -9.120 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.901 -3.062 -8.588 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.413 -2.756 -10.424 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.935 -2.525 -9.330 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.440 -2.216 -11.173 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.700 -2.104 -10.622 1.00 0.00 C ATOM 149 OH TYR A 13 -6.727 -1.567 -11.365 1.00 0.00 O ATOM 0 H TYR A 13 -4.366 -5.389 -7.799 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.955 -5.535 -9.417 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.648 -3.525 -7.255 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.557 -3.315 -8.610 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.089 -3.390 -7.576 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.429 -2.844 -10.859 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.922 -2.435 -8.901 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.258 -1.883 -12.184 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.394 -1.320 -12.253 1.00 0.00 H new ATOM 159 N ARG A 14 -0.292 -6.370 -7.806 1.00 0.00 N ATOM 160 CA ARG A 14 0.696 -6.922 -6.887 1.00 0.00 C ATOM 161 C ARG A 14 2.081 -6.346 -7.167 1.00 0.00 C ATOM 162 O ARG A 14 2.605 -6.469 -8.274 1.00 0.00 O ATOM 163 CB ARG A 14 0.734 -8.447 -7.002 1.00 0.00 C ATOM 164 CG ARG A 14 1.114 -9.146 -5.706 1.00 0.00 C ATOM 165 CD ARG A 14 1.048 -10.659 -5.850 1.00 0.00 C ATOM 166 NE ARG A 14 1.301 -11.340 -4.583 1.00 0.00 N ATOM 167 CZ ARG A 14 0.871 -12.566 -4.309 1.00 0.00 C ATOM 168 NH1 ARG A 14 0.169 -13.243 -5.209 1.00 0.00 N ATOM 169 NH2 ARG A 14 1.142 -13.119 -3.134 1.00 0.00 N ATOM 0 H ARG A 14 -0.033 -6.432 -8.791 1.00 0.00 H new ATOM 0 HA ARG A 14 0.405 -6.647 -5.873 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.245 -8.803 -7.324 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.446 -8.727 -7.778 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.122 -8.851 -5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.444 -8.826 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.066 -10.945 -6.226 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.779 -10.985 -6.589 1.00 0.00 H new ATOM 0 HE ARG A 14 1.837 -10.847 -3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.041 -12.822 -6.114 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.160 -14.185 -4.996 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.681 -12.602 -2.439 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.811 -14.061 -2.925 1.00 0.00 H new ATOM 183 N CYS A 15 2.670 -5.716 -6.156 1.00 0.00 N ATOM 184 CA CYS A 15 3.993 -5.119 -6.292 1.00 0.00 C ATOM 185 C CYS A 15 4.976 -6.111 -6.906 1.00 0.00 C ATOM 186 O CYS A 15 4.815 -7.324 -6.774 1.00 0.00 O ATOM 187 CB CYS A 15 4.507 -4.651 -4.929 1.00 0.00 C ATOM 188 SG CYS A 15 6.289 -4.273 -4.896 1.00 0.00 S ATOM 0 H CYS A 15 2.251 -5.606 -5.233 1.00 0.00 H new ATOM 0 HA CYS A 15 3.910 -4.259 -6.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.952 -3.762 -4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.296 -5.423 -4.189 1.00 0.00 H new ATOM 0 HG CYS A 15 6.462 -3.028 -4.564 1.00 0.00 H new ATOM 193 N GLY A 16 5.997 -5.586 -7.577 1.00 0.00 N ATOM 194 CA GLY A 16 6.992 -6.439 -8.201 1.00 0.00 C ATOM 195 C GLY A 16 8.246 -6.577 -7.361 1.00 0.00 C ATOM 196 O GLY A 16 8.906 -7.615 -7.386 1.00 0.00 O ATOM 0 H GLY A 16 6.153 -4.585 -7.700 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.563 -7.426 -8.373 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.255 -6.031 -9.177 1.00 0.00 H new ATOM 200 N GLU A 17 8.577 -5.526 -6.617 1.00 0.00 N ATOM 201 CA GLU A 17 9.763 -5.534 -5.768 1.00 0.00 C ATOM 202 C GLU A 17 9.651 -6.608 -4.689 1.00 0.00 C ATOM 203 O GLU A 17 10.381 -7.600 -4.706 1.00 0.00 O ATOM 204 CB GLU A 17 9.963 -4.163 -5.120 1.00 0.00 C ATOM 205 CG GLU A 17 11.413 -3.854 -4.787 1.00 0.00 C ATOM 206 CD GLU A 17 12.338 -4.043 -5.973 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.375 -3.149 -6.844 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.024 -5.085 -6.031 1.00 0.00 O ATOM 0 H GLU A 17 8.041 -4.659 -6.585 1.00 0.00 H new ATOM 0 HA GLU A 17 10.626 -5.760 -6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.581 -3.394 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.370 -4.112 -4.207 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.489 -2.826 -4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.739 -4.498 -3.970 1.00 0.00 H new ATOM 215 N CYS A 18 8.734 -6.401 -3.750 1.00 0.00 N ATOM 216 CA CYS A 18 8.526 -7.349 -2.662 1.00 0.00 C ATOM 217 C CYS A 18 7.455 -8.372 -3.029 1.00 0.00 C ATOM 218 O CYS A 18 7.616 -9.568 -2.787 1.00 0.00 O ATOM 219 CB CYS A 18 8.125 -6.610 -1.384 1.00 0.00 C ATOM 220 SG CYS A 18 6.575 -5.663 -1.529 1.00 0.00 S ATOM 0 H CYS A 18 8.123 -5.585 -3.721 1.00 0.00 H new ATOM 0 HA CYS A 18 9.464 -7.877 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.022 -7.334 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.929 -5.930 -1.103 1.00 0.00 H new ATOM 0 HG CYS A 18 6.468 -5.187 -2.734 1.00 0.00 H new ATOM 225 N GLY A 19 6.362 -7.893 -3.614 1.00 0.00 N ATOM 226 CA GLY A 19 5.281 -8.779 -4.005 1.00 0.00 C ATOM 227 C GLY A 19 3.980 -8.454 -3.297 1.00 0.00 C ATOM 228 O GLY A 19 3.059 -9.269 -3.269 1.00 0.00 O ATOM 0 H GLY A 19 6.206 -6.907 -3.824 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.131 -8.711 -5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.563 -9.809 -3.786 1.00 0.00 H new ATOM 232 N LYS A 20 3.905 -7.258 -2.722 1.00 0.00 N ATOM 233 CA LYS A 20 2.708 -6.826 -2.010 1.00 0.00 C ATOM 234 C LYS A 20 1.506 -6.774 -2.948 1.00 0.00 C ATOM 235 O LYS A 20 1.599 -7.158 -4.113 1.00 0.00 O ATOM 236 CB LYS A 20 2.935 -5.451 -1.377 1.00 0.00 C ATOM 237 CG LYS A 20 3.440 -5.516 0.054 1.00 0.00 C ATOM 238 CD LYS A 20 3.003 -4.301 0.855 1.00 0.00 C ATOM 239 CE LYS A 20 2.876 -4.625 2.335 1.00 0.00 C ATOM 240 NZ LYS A 20 4.207 -4.767 2.988 1.00 0.00 N ATOM 0 H LYS A 20 4.659 -6.571 -2.735 1.00 0.00 H new ATOM 0 HA LYS A 20 2.501 -7.552 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.652 -4.896 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.000 -4.892 -1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.066 -6.422 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.528 -5.581 0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.724 -3.495 0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.046 -3.940 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.310 -3.837 2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.311 -5.549 2.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.077 -4.988 3.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.738 -5.536 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.737 -3.877 2.894 1.00 0.00 H new ATOM 254 N ALA A 21 0.379 -6.294 -2.431 1.00 0.00 N ATOM 255 CA ALA A 21 -0.840 -6.188 -3.224 1.00 0.00 C ATOM 256 C ALA A 21 -1.723 -5.051 -2.723 1.00 0.00 C ATOM 257 O ALA A 21 -1.592 -4.606 -1.582 1.00 0.00 O ATOM 258 CB ALA A 21 -1.603 -7.504 -3.196 1.00 0.00 C ATOM 0 H ALA A 21 0.285 -5.973 -1.467 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.557 -5.967 -4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.511 -7.411 -3.792 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.978 -8.296 -3.608 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.868 -7.749 -2.167 1.00 0.00 H new ATOM 264 N PHE A 22 -2.624 -4.585 -3.582 1.00 0.00 N ATOM 265 CA PHE A 22 -3.528 -3.498 -3.226 1.00 0.00 C ATOM 266 C PHE A 22 -4.754 -3.491 -4.136 1.00 0.00 C ATOM 267 O PHE A 22 -4.654 -3.764 -5.332 1.00 0.00 O ATOM 268 CB PHE A 22 -2.804 -2.153 -3.317 1.00 0.00 C ATOM 269 CG PHE A 22 -1.528 -2.105 -2.525 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.375 -2.702 -3.008 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.482 -1.464 -1.298 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.801 -2.660 -2.283 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.310 -1.417 -0.568 1.00 0.00 C ATOM 274 CZ PHE A 22 0.833 -2.017 -1.061 1.00 0.00 C ATOM 0 H PHE A 22 -2.747 -4.943 -4.529 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.859 -3.655 -2.200 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.582 -1.939 -4.362 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.471 -1.366 -2.965 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.395 -3.206 -3.963 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.373 -0.995 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.693 -3.129 -2.671 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.287 -0.912 0.386 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.750 -1.983 -0.492 1.00 0.00 H new ATOM 284 N ALA A 23 -5.909 -3.176 -3.560 1.00 0.00 N ATOM 285 CA ALA A 23 -7.153 -3.131 -4.317 1.00 0.00 C ATOM 286 C ALA A 23 -7.109 -2.041 -5.382 1.00 0.00 C ATOM 287 O ALA A 23 -7.673 -2.196 -6.465 1.00 0.00 O ATOM 288 CB ALA A 23 -8.333 -2.911 -3.382 1.00 0.00 C ATOM 0 H ALA A 23 -6.009 -2.948 -2.571 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.277 -4.090 -4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.256 -2.880 -3.962 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.384 -3.728 -2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.206 -1.968 -2.851 1.00 0.00 H new ATOM 294 N GLN A 24 -6.436 -0.939 -5.066 1.00 0.00 N ATOM 295 CA GLN A 24 -6.320 0.178 -5.997 1.00 0.00 C ATOM 296 C GLN A 24 -4.859 0.461 -6.327 1.00 0.00 C ATOM 297 O GLN A 24 -3.959 0.115 -5.561 1.00 0.00 O ATOM 298 CB GLN A 24 -6.975 1.429 -5.409 1.00 0.00 C ATOM 299 CG GLN A 24 -8.448 1.566 -5.757 1.00 0.00 C ATOM 300 CD GLN A 24 -9.213 2.392 -4.742 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.396 3.597 -4.916 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.667 1.746 -3.674 1.00 0.00 N ATOM 0 H GLN A 24 -5.963 -0.796 -4.174 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.835 -0.094 -6.918 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.867 1.410 -4.325 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.442 2.310 -5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.544 2.026 -6.740 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.895 0.574 -5.824 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.492 0.746 -3.570 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.190 2.249 -2.958 1.00 0.00 H new ATOM 311 N LYS A 25 -4.628 1.094 -7.473 1.00 0.00 N ATOM 312 CA LYS A 25 -3.276 1.426 -7.905 1.00 0.00 C ATOM 313 C LYS A 25 -2.674 2.516 -7.023 1.00 0.00 C ATOM 314 O LYS A 25 -1.578 2.359 -6.488 1.00 0.00 O ATOM 315 CB LYS A 25 -3.283 1.883 -9.366 1.00 0.00 C ATOM 316 CG LYS A 25 -3.134 0.745 -10.360 1.00 0.00 C ATOM 317 CD LYS A 25 -1.797 0.041 -10.205 1.00 0.00 C ATOM 318 CE LYS A 25 -0.653 1.037 -10.083 1.00 0.00 C ATOM 319 NZ LYS A 25 0.622 0.485 -10.617 1.00 0.00 N ATOM 0 H LYS A 25 -5.361 1.387 -8.119 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.662 0.530 -7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.215 2.411 -9.568 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.473 2.596 -9.519 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.942 0.028 -10.217 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.227 1.132 -11.375 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.821 -0.597 -9.322 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.625 -0.609 -11.063 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.907 1.950 -10.622 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.520 1.311 -9.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.406 0.754 -9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.558 -0.552 -10.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.794 0.867 -11.569 1.00 0.00 H new ATOM 333 N ALA A 26 -3.400 3.619 -6.876 1.00 0.00 N ATOM 334 CA ALA A 26 -2.940 4.733 -6.056 1.00 0.00 C ATOM 335 C ALA A 26 -2.318 4.236 -4.755 1.00 0.00 C ATOM 336 O ALA A 26 -1.385 4.844 -4.231 1.00 0.00 O ATOM 337 CB ALA A 26 -4.090 5.684 -5.764 1.00 0.00 C ATOM 0 H ALA A 26 -4.309 3.765 -7.314 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.173 5.270 -6.614 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.732 6.511 -5.151 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.487 6.073 -6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.877 5.151 -5.230 1.00 0.00 H new ATOM 343 N ASN A 27 -2.841 3.129 -4.240 1.00 0.00 N ATOM 344 CA ASN A 27 -2.338 2.552 -2.998 1.00 0.00 C ATOM 345 C ASN A 27 -1.015 1.829 -3.232 1.00 0.00 C ATOM 346 O ASN A 27 -0.131 1.835 -2.374 1.00 0.00 O ATOM 347 CB ASN A 27 -3.364 1.582 -2.409 1.00 0.00 C ATOM 348 CG ASN A 27 -3.255 1.471 -0.901 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.052 1.191 -0.414 1.00 0.00 O flip ATOM 350 ND2 ASN A 27 -4.241 1.635 -0.182 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.613 2.613 -4.663 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.169 3.364 -2.291 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.368 1.914 -2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.226 0.597 -2.854 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.147 1.849 -0.600 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.152 1.557 0.831 1.00 0.00 H new ATOM 357 N LEU A 28 -0.885 1.207 -4.399 1.00 0.00 N ATOM 358 CA LEU A 28 0.331 0.479 -4.747 1.00 0.00 C ATOM 359 C LEU A 28 1.440 1.440 -5.162 1.00 0.00 C ATOM 360 O LEU A 28 2.559 1.372 -4.652 1.00 0.00 O ATOM 361 CB LEU A 28 0.049 -0.512 -5.877 1.00 0.00 C ATOM 362 CG LEU A 28 1.257 -0.938 -6.713 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.189 -1.818 -5.894 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.805 -1.663 -7.972 1.00 0.00 C ATOM 0 H LEU A 28 -1.606 1.192 -5.120 1.00 0.00 H new ATOM 0 HA LEU A 28 0.662 -0.070 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.402 -1.405 -5.446 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.692 -0.071 -6.544 1.00 0.00 H new ATOM 0 HG LEU A 28 1.804 -0.043 -7.010 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.043 -2.111 -6.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.539 -1.265 -5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.654 -2.709 -5.567 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.677 -1.959 -8.555 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.235 -2.550 -7.696 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.178 -1.000 -8.568 1.00 0.00 H new ATOM 376 N THR A 29 1.123 2.337 -6.091 1.00 0.00 N ATOM 377 CA THR A 29 2.092 3.313 -6.574 1.00 0.00 C ATOM 378 C THR A 29 2.779 4.026 -5.415 1.00 0.00 C ATOM 379 O THR A 29 3.986 4.261 -5.448 1.00 0.00 O ATOM 380 CB THR A 29 1.426 4.361 -7.485 1.00 0.00 C ATOM 381 OG1 THR A 29 0.982 3.745 -8.698 1.00 0.00 O ATOM 382 CG2 THR A 29 2.394 5.489 -7.808 1.00 0.00 C ATOM 0 H THR A 29 0.202 2.408 -6.524 1.00 0.00 H new ATOM 0 HA THR A 29 2.836 2.762 -7.150 1.00 0.00 H new ATOM 0 HB THR A 29 0.569 4.778 -6.956 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.558 4.418 -9.271 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.902 6.217 -8.453 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.707 5.975 -6.884 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.267 5.084 -8.319 1.00 0.00 H new ATOM 390 N GLN A 30 2.002 4.367 -4.392 1.00 0.00 N ATOM 391 CA GLN A 30 2.538 5.053 -3.222 1.00 0.00 C ATOM 392 C GLN A 30 3.406 4.115 -2.390 1.00 0.00 C ATOM 393 O GLN A 30 4.300 4.557 -1.668 1.00 0.00 O ATOM 394 CB GLN A 30 1.399 5.608 -2.364 1.00 0.00 C ATOM 395 CG GLN A 30 0.647 4.540 -1.587 1.00 0.00 C ATOM 396 CD GLN A 30 -0.160 5.114 -0.438 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.617 6.256 -0.496 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.340 4.323 0.613 1.00 0.00 N ATOM 0 H GLN A 30 1.000 4.180 -4.350 1.00 0.00 H new ATOM 0 HA GLN A 30 3.158 5.879 -3.570 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.805 6.337 -1.663 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.697 6.140 -3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.020 4.006 -2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.358 3.811 -1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.057 3.383 0.618 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.875 4.655 1.415 1.00 0.00 H new ATOM 407 N HIS A 31 3.136 2.817 -2.496 1.00 0.00 N ATOM 408 CA HIS A 31 3.893 1.816 -1.753 1.00 0.00 C ATOM 409 C HIS A 31 5.281 1.626 -2.357 1.00 0.00 C ATOM 410 O HIS A 31 6.278 1.574 -1.638 1.00 0.00 O ATOM 411 CB HIS A 31 3.143 0.484 -1.741 1.00 0.00 C ATOM 412 CG HIS A 31 4.044 -0.711 -1.683 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.456 -1.286 -0.500 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.612 -1.440 -2.672 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.239 -2.317 -0.763 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.350 -2.432 -2.074 1.00 0.00 N ATOM 0 H HIS A 31 2.399 2.435 -3.089 1.00 0.00 H new ATOM 0 HA HIS A 31 4.007 2.169 -0.728 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.470 0.463 -0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.523 0.418 -2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.505 -1.273 -3.734 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.708 -2.957 -0.031 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.895 -3.142 -2.563 1.00 0.00 H new ATOM 424 N GLN A 32 5.336 1.523 -3.681 1.00 0.00 N ATOM 425 CA GLN A 32 6.602 1.337 -4.380 1.00 0.00 C ATOM 426 C GLN A 32 7.629 2.371 -3.931 1.00 0.00 C ATOM 427 O GLN A 32 8.827 2.092 -3.885 1.00 0.00 O ATOM 428 CB GLN A 32 6.392 1.433 -5.892 1.00 0.00 C ATOM 429 CG GLN A 32 5.209 0.622 -6.395 1.00 0.00 C ATOM 430 CD GLN A 32 5.353 0.218 -7.849 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.386 0.463 -8.474 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.316 -0.404 -8.397 1.00 0.00 N ATOM 0 H GLN A 32 4.519 1.565 -4.291 1.00 0.00 H new ATOM 0 HA GLN A 32 6.981 0.345 -4.135 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.247 2.478 -6.165 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.296 1.094 -6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.101 -0.273 -5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.296 1.205 -6.273 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.480 -0.587 -7.842 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.356 -0.699 -9.373 1.00 0.00 H new ATOM 441 N ARG A 33 7.152 3.567 -3.600 1.00 0.00 N ATOM 442 CA ARG A 33 8.029 4.644 -3.156 1.00 0.00 C ATOM 443 C ARG A 33 8.980 4.155 -2.068 1.00 0.00 C ATOM 444 O ARG A 33 10.087 4.674 -1.919 1.00 0.00 O ATOM 445 CB ARG A 33 7.203 5.821 -2.636 1.00 0.00 C ATOM 446 CG ARG A 33 6.087 6.246 -3.577 1.00 0.00 C ATOM 447 CD ARG A 33 5.690 7.696 -3.352 1.00 0.00 C ATOM 448 NE ARG A 33 4.655 7.829 -2.331 1.00 0.00 N ATOM 449 CZ ARG A 33 4.434 8.947 -1.649 1.00 0.00 C ATOM 450 NH1 ARG A 33 5.172 10.024 -1.879 1.00 0.00 N ATOM 451 NH2 ARG A 33 3.472 8.989 -0.736 1.00 0.00 N ATOM 0 H ARG A 33 6.163 3.814 -3.631 1.00 0.00 H new ATOM 0 HA ARG A 33 8.620 4.974 -4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.771 5.553 -1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.865 6.670 -2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.410 6.112 -4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.220 5.603 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.568 8.270 -3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.332 8.123 -4.289 1.00 0.00 H new ATOM 0 HE ARG A 33 4.069 7.018 -2.130 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.911 9.995 -2.581 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.000 10.881 -1.354 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.902 8.162 -0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.303 9.848 -0.213 1.00 0.00 H new ATOM 465 N ILE A 34 8.541 3.157 -1.310 1.00 0.00 N ATOM 466 CA ILE A 34 9.354 2.599 -0.236 1.00 0.00 C ATOM 467 C ILE A 34 10.623 1.956 -0.785 1.00 0.00 C ATOM 468 O ILE A 34 11.683 2.015 -0.159 1.00 0.00 O ATOM 469 CB ILE A 34 8.571 1.551 0.576 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.546 0.213 -0.165 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.155 2.039 0.846 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.849 -0.890 0.601 1.00 0.00 C ATOM 0 H ILE A 34 7.627 2.718 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 34 9.623 3.427 0.419 1.00 0.00 H new ATOM 0 HB ILE A 34 9.073 1.406 1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.048 0.348 -1.125 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.570 -0.094 -0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.614 1.287 1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.193 2.970 1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.642 2.210 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.870 -1.809 0.015 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.360 -1.053 1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.814 -0.604 0.791 1.00 0.00 H new ATOM 484 N HIS A 35 10.510 1.342 -1.958 1.00 0.00 N ATOM 485 CA HIS A 35 11.649 0.689 -2.593 1.00 0.00 C ATOM 486 C HIS A 35 12.540 1.711 -3.292 1.00 0.00 C ATOM 487 O HIS A 35 13.756 1.727 -3.098 1.00 0.00 O ATOM 488 CB HIS A 35 11.169 -0.358 -3.598 1.00 0.00 C ATOM 489 CG HIS A 35 10.239 -1.373 -3.007 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.586 -2.186 -1.949 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.967 -1.703 -3.332 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.569 -2.973 -1.649 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.574 -2.700 -2.474 1.00 0.00 N ATOM 0 H HIS A 35 9.641 1.283 -2.488 1.00 0.00 H new ATOM 0 HA HIS A 35 12.232 0.195 -1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.666 0.146 -4.423 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.035 -0.871 -4.017 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.488 -2.180 -1.472 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.372 -1.264 -4.119 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.553 -3.714 -0.863 1.00 0.00 H new