USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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= 0.228 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -0.867 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.92! C(o=-11!,f=-12!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.29! C(o=-11!,f=-11!) 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= -1.24 X(o=-1.2,f=-0.8) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.45 K(o=-1.5,f=-2.5) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.316 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.27 K(o=-1.3,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.502 -9.194 -3.556 1.00 0.00 N ATOM 88 CA GLU A 10 -9.068 -9.428 -3.680 1.00 0.00 C ATOM 89 C GLU A 10 -8.382 -8.253 -4.369 1.00 0.00 C ATOM 90 O GLU A 10 -9.041 -7.336 -4.861 1.00 0.00 O ATOM 91 CB GLU A 10 -8.806 -10.717 -4.462 1.00 0.00 C ATOM 92 CG GLU A 10 -8.959 -11.978 -3.628 1.00 0.00 C ATOM 93 CD GLU A 10 -9.344 -13.185 -4.460 1.00 0.00 C ATOM 94 OE1 GLU A 10 -8.469 -13.714 -5.177 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.519 -13.601 -4.395 1.00 0.00 O ATOM 0 HA GLU A 10 -8.654 -9.529 -2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.493 -10.765 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.797 -10.684 -4.873 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.022 -12.182 -3.110 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.717 -11.813 -2.862 1.00 0.00 H new ATOM 102 N LYS A 11 -7.054 -8.286 -4.402 1.00 0.00 N ATOM 103 CA LYS A 11 -6.277 -7.226 -5.031 1.00 0.00 C ATOM 104 C LYS A 11 -5.541 -7.747 -6.261 1.00 0.00 C ATOM 105 O LYS A 11 -4.624 -8.563 -6.166 1.00 0.00 O ATOM 106 CB LYS A 11 -5.274 -6.640 -4.034 1.00 0.00 C ATOM 107 CG LYS A 11 -5.912 -6.159 -2.742 1.00 0.00 C ATOM 108 CD LYS A 11 -4.912 -6.144 -1.598 1.00 0.00 C ATOM 109 CE LYS A 11 -5.378 -5.247 -0.462 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.294 -5.962 0.469 1.00 0.00 N ATOM 0 H LYS A 11 -6.493 -9.037 -4.000 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.967 -6.443 -5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.524 -7.395 -3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.752 -5.807 -4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.317 -5.157 -2.886 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.750 -6.807 -2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.768 -7.158 -1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.945 -5.798 -1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.512 -4.881 0.090 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.886 -4.375 -0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.589 -5.317 1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.132 -6.290 -0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.801 -6.780 0.881 1.00 0.00 H new ATOM 124 N PRO A 12 -5.949 -7.265 -7.444 1.00 0.00 N ATOM 125 CA PRO A 12 -5.340 -7.668 -8.716 1.00 0.00 C ATOM 126 C PRO A 12 -3.922 -7.130 -8.875 1.00 0.00 C ATOM 127 O PRO A 12 -3.060 -7.788 -9.458 1.00 0.00 O ATOM 128 CB PRO A 12 -6.267 -7.050 -9.765 1.00 0.00 C ATOM 129 CG PRO A 12 -6.899 -5.890 -9.076 1.00 0.00 C ATOM 130 CD PRO A 12 -7.036 -6.290 -7.633 1.00 0.00 C ATOM 0 HA PRO A 12 -5.244 -8.751 -8.797 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.711 -6.732 -10.647 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.016 -7.766 -10.102 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.285 -4.995 -9.176 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.872 -5.660 -9.511 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.928 -5.434 -6.967 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.012 -6.731 -7.429 1.00 0.00 H new ATOM 138 N TYR A 13 -3.687 -5.931 -8.354 1.00 0.00 N ATOM 139 CA TYR A 13 -2.374 -5.304 -8.440 1.00 0.00 C ATOM 140 C TYR A 13 -1.436 -5.854 -7.370 1.00 0.00 C ATOM 141 O TYR A 13 -1.744 -5.817 -6.179 1.00 0.00 O ATOM 142 CB TYR A 13 -2.499 -3.787 -8.293 1.00 0.00 C ATOM 143 CG TYR A 13 -3.610 -3.187 -9.125 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.908 -3.111 -8.635 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.361 -2.696 -10.401 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.926 -2.565 -9.392 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.373 -2.147 -11.164 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.654 -2.084 -10.656 1.00 0.00 C ATOM 149 OH TYR A 13 -6.665 -1.538 -11.412 1.00 0.00 O ATOM 0 H TYR A 13 -4.389 -5.374 -7.867 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.954 -5.534 -9.419 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.671 -3.545 -7.244 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.554 -3.324 -8.576 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.125 -3.485 -7.645 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.360 -2.745 -10.803 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.930 -2.515 -8.996 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.162 -1.769 -12.153 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.306 -1.246 -12.276 1.00 0.00 H new ATOM 159 N ARG A 14 -0.288 -6.365 -7.805 1.00 0.00 N ATOM 160 CA ARG A 14 0.696 -6.924 -6.886 1.00 0.00 C ATOM 161 C ARG A 14 2.085 -6.356 -7.164 1.00 0.00 C ATOM 162 O ARG A 14 2.617 -6.499 -8.266 1.00 0.00 O ATOM 163 CB ARG A 14 0.725 -8.449 -7.002 1.00 0.00 C ATOM 164 CG ARG A 14 1.092 -9.152 -5.705 1.00 0.00 C ATOM 165 CD ARG A 14 0.937 -10.659 -5.825 1.00 0.00 C ATOM 166 NE ARG A 14 -0.429 -11.094 -5.546 1.00 0.00 N ATOM 167 CZ ARG A 14 -0.919 -12.269 -5.926 1.00 0.00 C ATOM 168 NH1 ARG A 14 -0.157 -13.123 -6.596 1.00 0.00 N ATOM 169 NH2 ARG A 14 -2.172 -12.592 -5.635 1.00 0.00 N ATOM 0 H ARG A 14 -0.017 -6.403 -8.788 1.00 0.00 H new ATOM 0 HA ARG A 14 0.406 -6.649 -5.872 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.254 -8.799 -7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.440 -8.733 -7.774 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.121 -8.911 -5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.459 -8.783 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.219 -10.973 -6.830 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.622 -11.150 -5.133 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.041 -10.461 -5.031 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.807 -12.878 -6.821 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.535 -14.025 -6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.761 -11.938 -5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.547 -13.494 -5.927 1.00 0.00 H new ATOM 183 N CYS A 15 2.666 -5.710 -6.159 1.00 0.00 N ATOM 184 CA CYS A 15 3.992 -5.118 -6.295 1.00 0.00 C ATOM 185 C CYS A 15 4.970 -6.112 -6.915 1.00 0.00 C ATOM 186 O CYS A 15 4.782 -7.324 -6.822 1.00 0.00 O ATOM 187 CB CYS A 15 4.511 -4.660 -4.930 1.00 0.00 C ATOM 188 SG CYS A 15 6.298 -4.309 -4.894 1.00 0.00 S ATOM 0 H CYS A 15 2.240 -5.583 -5.241 1.00 0.00 H new ATOM 0 HA CYS A 15 3.911 -4.254 -6.955 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.969 -3.763 -4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.288 -5.430 -4.191 1.00 0.00 H new ATOM 0 HG CYS A 15 6.490 -3.067 -4.560 1.00 0.00 H new ATOM 193 N GLY A 16 6.015 -5.588 -7.549 1.00 0.00 N ATOM 194 CA GLY A 16 7.007 -6.443 -8.176 1.00 0.00 C ATOM 195 C GLY A 16 8.263 -6.583 -7.339 1.00 0.00 C ATOM 196 O GLY A 16 8.915 -7.626 -7.358 1.00 0.00 O ATOM 0 H GLY A 16 6.192 -4.588 -7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.576 -7.429 -8.347 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.268 -6.036 -9.153 1.00 0.00 H new ATOM 200 N GLU A 17 8.603 -5.529 -6.604 1.00 0.00 N ATOM 201 CA GLU A 17 9.792 -5.539 -5.759 1.00 0.00 C ATOM 202 C GLU A 17 9.680 -6.609 -4.677 1.00 0.00 C ATOM 203 O GLU A 17 10.420 -7.593 -4.681 1.00 0.00 O ATOM 204 CB GLU A 17 9.999 -4.167 -5.116 1.00 0.00 C ATOM 205 CG GLU A 17 11.431 -3.911 -4.676 1.00 0.00 C ATOM 206 CD GLU A 17 11.869 -4.827 -3.551 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.279 -4.744 -2.453 1.00 0.00 O ATOM 208 OE2 GLU A 17 12.801 -5.629 -3.768 1.00 0.00 O ATOM 0 H GLU A 17 8.073 -4.658 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 17 10.652 -5.771 -6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.702 -3.394 -5.825 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.341 -4.077 -4.252 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.098 -4.044 -5.528 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.528 -2.874 -4.354 1.00 0.00 H new ATOM 215 N CYS A 18 8.750 -6.409 -3.749 1.00 0.00 N ATOM 216 CA CYS A 18 8.540 -7.354 -2.659 1.00 0.00 C ATOM 217 C CYS A 18 7.465 -8.374 -3.022 1.00 0.00 C ATOM 218 O CYS A 18 7.618 -9.569 -2.774 1.00 0.00 O ATOM 219 CB CYS A 18 8.143 -6.611 -1.381 1.00 0.00 C ATOM 220 SG CYS A 18 6.589 -5.671 -1.520 1.00 0.00 S ATOM 0 H CYS A 18 8.129 -5.600 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 18 9.476 -7.885 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.048 -7.332 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.946 -5.927 -1.107 1.00 0.00 H new ATOM 0 HG CYS A 18 6.473 -5.201 -2.726 1.00 0.00 H new ATOM 225 N GLY A 19 6.375 -7.892 -3.613 1.00 0.00 N ATOM 226 CA GLY A 19 5.290 -8.774 -4.001 1.00 0.00 C ATOM 227 C GLY A 19 3.992 -8.443 -3.292 1.00 0.00 C ATOM 228 O GLY A 19 3.070 -9.258 -3.255 1.00 0.00 O ATOM 0 H GLY A 19 6.225 -6.907 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.139 -8.707 -5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.568 -9.805 -3.781 1.00 0.00 H new ATOM 232 N LYS A 20 3.918 -7.243 -2.726 1.00 0.00 N ATOM 233 CA LYS A 20 2.723 -6.805 -2.014 1.00 0.00 C ATOM 234 C LYS A 20 1.521 -6.751 -2.950 1.00 0.00 C ATOM 235 O LYS A 20 1.618 -7.114 -4.122 1.00 0.00 O ATOM 236 CB LYS A 20 2.955 -5.429 -1.385 1.00 0.00 C ATOM 237 CG LYS A 20 3.454 -5.491 0.048 1.00 0.00 C ATOM 238 CD LYS A 20 3.022 -4.270 0.842 1.00 0.00 C ATOM 239 CE LYS A 20 1.534 -4.308 1.158 1.00 0.00 C ATOM 240 NZ LYS A 20 1.194 -3.454 2.329 1.00 0.00 N ATOM 0 H LYS A 20 4.672 -6.556 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 20 2.515 -7.528 -1.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.678 -4.880 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.023 -4.865 -1.412 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.073 -6.392 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.542 -5.563 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.591 -4.218 1.770 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.252 -3.367 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.969 -3.973 0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.231 -5.336 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.172 -3.507 2.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.713 -3.789 3.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.459 -2.469 2.129 1.00 0.00 H new ATOM 254 N ALA A 21 0.388 -6.296 -2.426 1.00 0.00 N ATOM 255 CA ALA A 21 -0.833 -6.191 -3.216 1.00 0.00 C ATOM 256 C ALA A 21 -1.692 -5.023 -2.747 1.00 0.00 C ATOM 257 O ALA A 21 -1.549 -4.547 -1.621 1.00 0.00 O ATOM 258 CB ALA A 21 -1.620 -7.491 -3.145 1.00 0.00 C ATOM 0 H ALA A 21 0.290 -5.994 -1.457 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.551 -6.006 -4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.529 -7.399 -3.739 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.012 -8.306 -3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.884 -7.701 -2.108 1.00 0.00 H new ATOM 264 N PHE A 22 -2.585 -4.564 -3.618 1.00 0.00 N ATOM 265 CA PHE A 22 -3.467 -3.449 -3.293 1.00 0.00 C ATOM 266 C PHE A 22 -4.693 -3.443 -4.201 1.00 0.00 C ATOM 267 O PHE A 22 -4.602 -3.757 -5.388 1.00 0.00 O ATOM 268 CB PHE A 22 -2.716 -2.122 -3.422 1.00 0.00 C ATOM 269 CG PHE A 22 -1.432 -2.082 -2.644 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.291 -2.698 -3.133 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.367 -1.430 -1.424 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.892 -2.662 -2.419 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.186 -1.391 -0.706 1.00 0.00 C ATOM 274 CZ PHE A 22 0.944 -2.009 -1.204 1.00 0.00 C ATOM 0 H PHE A 22 -2.717 -4.947 -4.554 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.800 -3.571 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.500 -1.937 -4.474 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.363 -1.313 -3.082 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.326 -3.212 -4.082 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.248 -0.947 -1.029 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.775 -3.144 -2.811 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.147 -0.878 0.243 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.867 -1.981 -0.644 1.00 0.00 H new ATOM 284 N ALA A 23 -5.841 -3.085 -3.635 1.00 0.00 N ATOM 285 CA ALA A 23 -7.085 -3.036 -4.392 1.00 0.00 C ATOM 286 C ALA A 23 -7.020 -1.976 -5.486 1.00 0.00 C ATOM 287 O ALA A 23 -7.493 -2.192 -6.601 1.00 0.00 O ATOM 288 CB ALA A 23 -8.259 -2.767 -3.463 1.00 0.00 C ATOM 0 H ALA A 23 -5.935 -2.824 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.229 -4.005 -4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.181 -2.733 -4.043 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.326 -3.563 -2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.112 -1.812 -2.958 1.00 0.00 H new ATOM 294 N GLN A 24 -6.433 -0.829 -5.159 1.00 0.00 N ATOM 295 CA GLN A 24 -6.308 0.265 -6.114 1.00 0.00 C ATOM 296 C GLN A 24 -4.843 0.565 -6.411 1.00 0.00 C ATOM 297 O GLN A 24 -3.956 0.217 -5.631 1.00 0.00 O ATOM 298 CB GLN A 24 -6.999 1.520 -5.577 1.00 0.00 C ATOM 299 CG GLN A 24 -8.517 1.443 -5.616 1.00 0.00 C ATOM 300 CD GLN A 24 -9.079 0.484 -4.586 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.894 -0.382 -4.906 1.00 0.00 O ATOM 302 NE2 GLN A 24 -8.645 0.633 -3.340 1.00 0.00 N ATOM 0 H GLN A 24 -6.037 -0.634 -4.240 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.792 -0.040 -7.042 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.678 1.689 -4.549 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.672 2.382 -6.159 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.932 2.437 -5.446 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.836 1.130 -6.610 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.969 1.364 -3.119 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.988 0.016 -2.603 1.00 0.00 H new ATOM 311 N LYS A 25 -4.594 1.211 -7.545 1.00 0.00 N ATOM 312 CA LYS A 25 -3.236 1.559 -7.947 1.00 0.00 C ATOM 313 C LYS A 25 -2.648 2.616 -7.017 1.00 0.00 C ATOM 314 O LYS A 25 -1.574 2.427 -6.448 1.00 0.00 O ATOM 315 CB LYS A 25 -3.223 2.068 -9.389 1.00 0.00 C ATOM 316 CG LYS A 25 -3.024 0.971 -10.420 1.00 0.00 C ATOM 317 CD LYS A 25 -1.600 0.440 -10.401 1.00 0.00 C ATOM 318 CE LYS A 25 -0.583 1.568 -10.480 1.00 0.00 C ATOM 319 NZ LYS A 25 0.719 1.104 -11.035 1.00 0.00 N ATOM 0 H LYS A 25 -5.316 1.505 -8.203 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.623 0.660 -7.881 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.163 2.580 -9.593 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.428 2.806 -9.498 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.720 0.155 -10.224 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.256 1.357 -11.413 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.437 -0.135 -9.489 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.454 -0.242 -11.238 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.978 2.370 -11.103 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.426 1.985 -9.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.385 1.902 -11.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.109 0.356 -10.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.574 0.729 -11.994 1.00 0.00 H new ATOM 333 N ALA A 26 -3.360 3.728 -6.868 1.00 0.00 N ATOM 334 CA ALA A 26 -2.910 4.813 -6.005 1.00 0.00 C ATOM 335 C ALA A 26 -2.326 4.274 -4.704 1.00 0.00 C ATOM 336 O ALA A 26 -1.389 4.846 -4.150 1.00 0.00 O ATOM 337 CB ALA A 26 -4.059 5.767 -5.715 1.00 0.00 C ATOM 0 H ALA A 26 -4.251 3.901 -7.334 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.123 5.357 -6.527 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.709 6.573 -5.069 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.429 6.186 -6.651 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.864 5.226 -5.217 1.00 0.00 H new ATOM 343 N ASN A 27 -2.887 3.169 -4.222 1.00 0.00 N ATOM 344 CA ASN A 27 -2.421 2.553 -2.985 1.00 0.00 C ATOM 345 C ASN A 27 -1.106 1.812 -3.207 1.00 0.00 C ATOM 346 O ASN A 27 -0.247 1.773 -2.326 1.00 0.00 O ATOM 347 CB ASN A 27 -3.478 1.589 -2.442 1.00 0.00 C ATOM 348 CG ASN A 27 -3.215 1.195 -1.001 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.255 1.658 -0.385 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.069 0.336 -0.458 1.00 0.00 N ATOM 0 H ASN A 27 -3.664 2.683 -4.669 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.252 3.345 -2.255 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.461 2.054 -2.515 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.502 0.693 -3.062 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.943 0.034 0.508 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.851 -0.022 -1.007 1.00 0.00 H new ATOM 357 N LEU A 28 -0.956 1.227 -4.390 1.00 0.00 N ATOM 358 CA LEU A 28 0.254 0.487 -4.729 1.00 0.00 C ATOM 359 C LEU A 28 1.382 1.437 -5.120 1.00 0.00 C ATOM 360 O LEU A 28 2.468 1.401 -4.542 1.00 0.00 O ATOM 361 CB LEU A 28 -0.025 -0.489 -5.874 1.00 0.00 C ATOM 362 CG LEU A 28 1.189 -0.928 -6.693 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.106 -1.809 -5.859 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.747 -1.657 -7.953 1.00 0.00 C ATOM 0 H LEU A 28 -1.657 1.251 -5.130 1.00 0.00 H new ATOM 0 HA LEU A 28 0.565 -0.075 -3.848 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.499 -1.379 -5.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.746 -0.029 -6.549 1.00 0.00 H new ATOM 0 HG LEU A 28 1.745 -0.038 -6.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.964 -2.112 -6.459 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.451 -1.253 -4.987 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.561 -2.695 -5.532 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.624 -1.962 -8.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.168 -2.539 -7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.132 -0.993 -8.561 1.00 0.00 H new ATOM 376 N THR A 29 1.115 2.290 -6.104 1.00 0.00 N ATOM 377 CA THR A 29 2.106 3.251 -6.572 1.00 0.00 C ATOM 378 C THR A 29 2.800 3.939 -5.402 1.00 0.00 C ATOM 379 O THR A 29 4.019 4.106 -5.403 1.00 0.00 O ATOM 380 CB THR A 29 1.468 4.322 -7.477 1.00 0.00 C ATOM 381 OG1 THR A 29 1.001 3.722 -8.691 1.00 0.00 O ATOM 382 CG2 THR A 29 2.466 5.422 -7.801 1.00 0.00 C ATOM 0 H THR A 29 0.221 2.335 -6.592 1.00 0.00 H new ATOM 0 HA THR A 29 2.841 2.690 -7.149 1.00 0.00 H new ATOM 0 HB THR A 29 0.627 4.763 -6.942 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.595 4.409 -9.260 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.992 6.166 -8.441 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.798 5.896 -6.877 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.325 4.993 -8.317 1.00 0.00 H new ATOM 390 N GLN A 30 2.015 4.336 -4.405 1.00 0.00 N ATOM 391 CA GLN A 30 2.555 5.006 -3.228 1.00 0.00 C ATOM 392 C GLN A 30 3.432 4.058 -2.417 1.00 0.00 C ATOM 393 O GLN A 30 4.400 4.481 -1.783 1.00 0.00 O ATOM 394 CB GLN A 30 1.420 5.543 -2.355 1.00 0.00 C ATOM 395 CG GLN A 30 0.698 4.463 -1.565 1.00 0.00 C ATOM 396 CD GLN A 30 -0.015 5.011 -0.344 1.00 0.00 C ATOM 397 OE1 GLN A 30 0.314 4.662 0.790 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.998 5.875 -0.570 1.00 0.00 N ATOM 0 H GLN A 30 1.004 4.205 -4.389 1.00 0.00 H new ATOM 0 HA GLN A 30 3.169 5.841 -3.566 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.824 6.280 -1.661 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.700 6.062 -2.988 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.026 3.968 -2.212 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.417 3.705 -1.252 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.237 6.136 -1.526 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.514 6.277 0.213 1.00 0.00 H new ATOM 407 N HIS A 31 3.088 2.775 -2.440 1.00 0.00 N ATOM 408 CA HIS A 31 3.845 1.767 -1.706 1.00 0.00 C ATOM 409 C HIS A 31 5.233 1.582 -2.312 1.00 0.00 C ATOM 410 O HIS A 31 6.235 1.574 -1.598 1.00 0.00 O ATOM 411 CB HIS A 31 3.095 0.434 -1.707 1.00 0.00 C ATOM 412 CG HIS A 31 3.996 -0.761 -1.669 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.371 -1.383 -0.497 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.597 -1.449 -2.668 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.165 -2.402 -0.777 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.318 -2.464 -2.087 1.00 0.00 N ATOM 0 H HIS A 31 2.290 2.408 -2.959 1.00 0.00 H new ATOM 0 HA HIS A 31 3.959 2.111 -0.678 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.427 0.402 -0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.470 0.379 -2.598 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.523 -1.239 -3.725 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.613 -3.070 -0.056 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.880 -3.153 -2.586 1.00 0.00 H new ATOM 424 N GLN A 32 5.283 1.435 -3.632 1.00 0.00 N ATOM 425 CA GLN A 32 6.548 1.249 -4.332 1.00 0.00 C ATOM 426 C GLN A 32 7.548 2.335 -3.948 1.00 0.00 C ATOM 427 O GLN A 32 8.758 2.157 -4.090 1.00 0.00 O ATOM 428 CB GLN A 32 6.324 1.257 -5.845 1.00 0.00 C ATOM 429 CG GLN A 32 5.168 0.379 -6.294 1.00 0.00 C ATOM 430 CD GLN A 32 5.339 -0.134 -7.710 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.430 -0.070 -8.278 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.260 -0.647 -8.289 1.00 0.00 N ATOM 0 H GLN A 32 4.462 1.441 -4.238 1.00 0.00 H new ATOM 0 HA GLN A 32 6.958 0.283 -4.038 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.140 2.281 -6.171 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.236 0.924 -6.341 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.075 -0.468 -5.614 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.239 0.946 -6.227 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.376 -0.680 -7.781 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.315 -1.008 -9.241 1.00 0.00 H new ATOM 441 N ARG A 33 7.033 3.460 -3.462 1.00 0.00 N ATOM 442 CA ARG A 33 7.881 4.576 -3.060 1.00 0.00 C ATOM 443 C ARG A 33 8.914 4.130 -2.030 1.00 0.00 C ATOM 444 O ARG A 33 10.007 4.692 -1.949 1.00 0.00 O ATOM 445 CB ARG A 33 7.029 5.710 -2.485 1.00 0.00 C ATOM 446 CG ARG A 33 5.880 6.126 -3.388 1.00 0.00 C ATOM 447 CD ARG A 33 6.294 7.237 -4.340 1.00 0.00 C ATOM 448 NE ARG A 33 5.533 7.203 -5.586 1.00 0.00 N ATOM 449 CZ ARG A 33 5.413 8.244 -6.403 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.001 9.394 -6.107 1.00 0.00 N ATOM 451 NH2 ARG A 33 4.703 8.134 -7.519 1.00 0.00 N ATOM 0 H ARG A 33 6.034 3.623 -3.337 1.00 0.00 H new ATOM 0 HA ARG A 33 8.407 4.937 -3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.628 5.399 -1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.667 6.575 -2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.535 5.265 -3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.040 6.461 -2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.151 8.202 -3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.357 7.146 -4.562 1.00 0.00 H new ATOM 0 HE ARG A 33 5.068 6.332 -5.843 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.547 9.482 -5.250 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.907 10.191 -6.736 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.249 7.250 -7.750 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.611 8.933 -8.146 1.00 0.00 H new ATOM 465 N ILE A 34 8.561 3.118 -1.245 1.00 0.00 N ATOM 466 CA ILE A 34 9.458 2.596 -0.221 1.00 0.00 C ATOM 467 C ILE A 34 10.680 1.933 -0.847 1.00 0.00 C ATOM 468 O ILE A 34 11.764 1.925 -0.262 1.00 0.00 O ATOM 469 CB ILE A 34 8.744 1.577 0.687 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.760 0.189 0.044 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.316 2.023 0.962 1.00 0.00 C ATOM 472 CD1 ILE A 34 8.068 -0.869 0.874 1.00 0.00 C ATOM 0 H ILE A 34 7.660 2.643 -1.298 1.00 0.00 H new ATOM 0 HA ILE A 34 9.777 3.446 0.382 1.00 0.00 H new ATOM 0 HB ILE A 34 9.276 1.523 1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.280 0.244 -0.933 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.794 -0.112 -0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.824 1.293 1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.327 2.994 1.458 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.772 2.102 0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.118 -1.827 0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.562 -0.953 1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.025 -0.591 1.022 1.00 0.00 H new ATOM 484 N HIS A 35 10.500 1.380 -2.042 1.00 0.00 N ATOM 485 CA HIS A 35 11.589 0.716 -2.750 1.00 0.00 C ATOM 486 C HIS A 35 12.459 1.732 -3.483 1.00 0.00 C ATOM 487 O HIS A 35 13.652 1.509 -3.691 1.00 0.00 O ATOM 488 CB HIS A 35 11.033 -0.307 -3.741 1.00 0.00 C ATOM 489 CG HIS A 35 10.158 -1.343 -3.105 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.582 -2.158 -2.077 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.875 -1.692 -3.356 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.598 -2.966 -1.725 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.550 -2.703 -2.485 1.00 0.00 N ATOM 0 H HIS A 35 9.610 1.378 -2.541 1.00 0.00 H new ATOM 0 HA HIS A 35 12.206 0.199 -2.015 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.463 0.216 -4.509 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.864 -0.803 -4.243 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.510 -2.140 -1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.227 -1.257 -4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.643 -3.715 -0.948 1.00 0.00 H new