USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 194 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 28 GLN :FLIP amide:sc= -0.0871 F(o=-0.68,f=-0.044) USER MOD Set 1.2: A 31 LYS NZ :NH3+ 147:sc= 0.0434 (180deg=0) USER MOD Set 2.1: A 13 CYS SG : rot 160:sc= -0.0943 USER MOD Set 2.2: A 16 CYS SG : rot -55:sc= -3.29 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -1.26 K(o=-4.9,f=-9.4) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -0.204 K(o=-4.9,f=-6.3) USER MOD Set 3.1: A 9 LYS NZ :NH3+ -122:sc= 0.198 (180deg=0) USER MOD Set 3.2: A 19 THR OG1 : rot 22:sc= 0.0901 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 124:sc= -0.207 (180deg=-1.48!) USER MOD Single : A 21 SER OG : rot -49:sc= 0.104 USER MOD Single : A 23 ASN : amide:sc= -1.08! C(o=-1.1!,f=-2.8!) USER MOD Single : A 24 ASN : amide:sc= -0.0347 K(o=-0.035,f=-0.76) USER MOD Single : A 30 GLN : amide:sc= -0.36 K(o=-0.36,f=-1) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -7.578 -7.920 -3.770 1.00 0.00 N ATOM 82 CA LYS A 9 -7.784 -6.515 -4.104 1.00 0.00 C ATOM 83 C LYS A 9 -7.054 -6.149 -5.392 1.00 0.00 C ATOM 84 O LYS A 9 -5.962 -6.641 -5.676 1.00 0.00 O ATOM 85 CB LYS A 9 -7.300 -5.622 -2.959 1.00 0.00 C ATOM 86 CG LYS A 9 -8.218 -5.632 -1.750 1.00 0.00 C ATOM 87 CD LYS A 9 -7.850 -6.741 -0.779 1.00 0.00 C ATOM 88 CE LYS A 9 -6.821 -6.273 0.239 1.00 0.00 C ATOM 89 NZ LYS A 9 -6.346 -7.389 1.102 1.00 0.00 N ATOM 0 HA LYS A 9 -8.852 -6.356 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.306 -5.946 -2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.204 -4.599 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.162 -4.669 -1.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.250 -5.761 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.746 -7.084 -0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.455 -7.593 -1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.972 -5.829 -0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.256 -5.492 0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.533 -7.160 2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.849 -8.263 0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.324 -7.524 0.963 1.00 0.00 H new ATOM 103 N PRO A 10 -7.670 -5.265 -6.191 1.00 0.00 N ATOM 104 CA PRO A 10 -7.095 -4.812 -7.461 1.00 0.00 C ATOM 105 C PRO A 10 -5.870 -3.927 -7.260 1.00 0.00 C ATOM 106 O PRO A 10 -5.035 -3.794 -8.155 1.00 0.00 O ATOM 107 CB PRO A 10 -8.233 -4.013 -8.101 1.00 0.00 C ATOM 108 CG PRO A 10 -9.065 -3.554 -6.953 1.00 0.00 C ATOM 109 CD PRO A 10 -8.973 -4.638 -5.915 1.00 0.00 C ATOM 0 HA PRO A 10 -6.746 -5.646 -8.070 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.850 -3.169 -8.675 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.812 -4.630 -8.788 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.699 -2.606 -6.560 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.099 -3.394 -7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.017 -4.232 -4.905 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.791 -5.353 -6.007 1.00 0.00 H new ATOM 117 N TYR A 11 -5.768 -3.324 -6.081 1.00 0.00 N ATOM 118 CA TYR A 11 -4.646 -2.449 -5.764 1.00 0.00 C ATOM 119 C TYR A 11 -3.476 -3.248 -5.197 1.00 0.00 C ATOM 120 O TYR A 11 -3.589 -3.871 -4.141 1.00 0.00 O ATOM 121 CB TYR A 11 -5.076 -1.374 -4.764 1.00 0.00 C ATOM 122 CG TYR A 11 -6.247 -0.543 -5.236 1.00 0.00 C ATOM 123 CD1 TYR A 11 -7.554 -0.949 -4.998 1.00 0.00 C ATOM 124 CD2 TYR A 11 -6.047 0.650 -5.920 1.00 0.00 C ATOM 125 CE1 TYR A 11 -8.627 -0.193 -5.428 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.113 1.414 -6.352 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.402 0.988 -6.104 1.00 0.00 C ATOM 128 OH TYR A 11 -9.468 1.745 -6.533 1.00 0.00 O ATOM 0 H TYR A 11 -6.449 -3.425 -5.329 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.322 -1.968 -6.687 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.337 -1.852 -3.820 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.230 -0.715 -4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.734 -1.872 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.040 0.986 -6.117 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.637 -0.525 -5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.939 2.339 -6.881 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.137 2.546 -6.991 1.00 0.00 H new ATOM 138 N SER A 12 -2.352 -3.224 -5.906 1.00 0.00 N ATOM 139 CA SER A 12 -1.162 -3.948 -5.477 1.00 0.00 C ATOM 140 C SER A 12 0.082 -3.075 -5.608 1.00 0.00 C ATOM 141 O SER A 12 0.200 -2.277 -6.538 1.00 0.00 O ATOM 142 CB SER A 12 -0.991 -5.226 -6.301 1.00 0.00 C ATOM 143 OG SER A 12 -0.778 -4.925 -7.670 1.00 0.00 O ATOM 0 H SER A 12 -2.241 -2.711 -6.780 1.00 0.00 H new ATOM 0 HA SER A 12 -1.289 -4.215 -4.428 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.148 -5.801 -5.916 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.878 -5.851 -6.196 1.00 0.00 H new ATOM 0 HG SER A 12 -0.670 -5.758 -8.175 1.00 0.00 H new ATOM 149 N CYS A 13 1.009 -3.231 -4.668 1.00 0.00 N ATOM 150 CA CYS A 13 2.244 -2.457 -4.676 1.00 0.00 C ATOM 151 C CYS A 13 3.406 -3.294 -5.204 1.00 0.00 C ATOM 152 O CYS A 13 3.718 -4.354 -4.662 1.00 0.00 O ATOM 153 CB CYS A 13 2.563 -1.953 -3.267 1.00 0.00 C ATOM 154 SG CYS A 13 3.882 -0.697 -3.208 1.00 0.00 S ATOM 0 H CYS A 13 0.928 -3.887 -3.891 1.00 0.00 H new ATOM 0 HA CYS A 13 2.104 -1.602 -5.338 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.657 -1.534 -2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.855 -2.801 -2.647 1.00 0.00 H new ATOM 0 HG CYS A 13 3.796 -0.029 -2.096 1.00 0.00 H new ATOM 159 N ALA A 14 4.043 -2.808 -6.264 1.00 0.00 N ATOM 160 CA ALA A 14 5.172 -3.509 -6.864 1.00 0.00 C ATOM 161 C ALA A 14 6.473 -3.175 -6.142 1.00 0.00 C ATOM 162 O ALA A 14 7.542 -3.150 -6.750 1.00 0.00 O ATOM 163 CB ALA A 14 5.283 -3.163 -8.342 1.00 0.00 C ATOM 0 H ALA A 14 3.797 -1.932 -6.725 1.00 0.00 H new ATOM 0 HA ALA A 14 4.997 -4.580 -6.764 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.130 -3.693 -8.777 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.368 -3.459 -8.855 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.431 -2.089 -8.454 1.00 0.00 H new ATOM 169 N GLU A 15 6.373 -2.918 -4.841 1.00 0.00 N ATOM 170 CA GLU A 15 7.542 -2.583 -4.037 1.00 0.00 C ATOM 171 C GLU A 15 7.596 -3.436 -2.773 1.00 0.00 C ATOM 172 O GLU A 15 8.590 -4.113 -2.509 1.00 0.00 O ATOM 173 CB GLU A 15 7.525 -1.100 -3.664 1.00 0.00 C ATOM 174 CG GLU A 15 8.070 -0.191 -4.754 1.00 0.00 C ATOM 175 CD GLU A 15 9.586 -0.174 -4.794 1.00 0.00 C ATOM 176 OE1 GLU A 15 10.202 -1.197 -4.429 1.00 0.00 O ATOM 177 OE2 GLU A 15 10.156 0.864 -5.191 1.00 0.00 O ATOM 0 H GLU A 15 5.495 -2.936 -4.322 1.00 0.00 H new ATOM 0 HA GLU A 15 8.431 -2.790 -4.633 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.502 -0.804 -3.434 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.111 -0.956 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.688 -0.519 -5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.703 0.823 -4.594 1.00 0.00 H new ATOM 184 N CYS A 16 6.519 -3.398 -1.995 1.00 0.00 N ATOM 185 CA CYS A 16 6.442 -4.166 -0.758 1.00 0.00 C ATOM 186 C CYS A 16 5.520 -5.371 -0.923 1.00 0.00 C ATOM 187 O CYS A 16 5.411 -6.210 -0.028 1.00 0.00 O ATOM 188 CB CYS A 16 5.942 -3.281 0.385 1.00 0.00 C ATOM 189 SG CYS A 16 4.246 -2.658 0.157 1.00 0.00 S ATOM 0 H CYS A 16 5.688 -2.843 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 16 7.443 -4.526 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.987 -3.847 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.617 -2.433 0.495 1.00 0.00 H new ATOM 0 HG CYS A 16 4.163 -2.031 -0.979 1.00 0.00 H new ATOM 194 N LYS A 17 4.859 -5.451 -2.072 1.00 0.00 N ATOM 195 CA LYS A 17 3.948 -6.553 -2.357 1.00 0.00 C ATOM 196 C LYS A 17 2.755 -6.532 -1.406 1.00 0.00 C ATOM 197 O LYS A 17 2.433 -7.541 -0.780 1.00 0.00 O ATOM 198 CB LYS A 17 4.682 -7.891 -2.243 1.00 0.00 C ATOM 199 CG LYS A 17 5.985 -7.938 -3.021 1.00 0.00 C ATOM 200 CD LYS A 17 5.739 -7.987 -4.519 1.00 0.00 C ATOM 201 CE LYS A 17 5.477 -9.408 -4.995 1.00 0.00 C ATOM 202 NZ LYS A 17 4.029 -9.751 -4.947 1.00 0.00 N ATOM 0 H LYS A 17 4.937 -4.765 -2.822 1.00 0.00 H new ATOM 0 HA LYS A 17 3.580 -6.434 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.888 -8.094 -1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.027 -8.686 -2.599 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.586 -7.062 -2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.560 -8.813 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.887 -7.355 -4.770 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.603 -7.580 -5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.844 -9.523 -6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.037 -10.108 -4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.714 -10.061 -5.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.876 -10.518 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.483 -8.914 -4.657 1.00 0.00 H new ATOM 216 N GLU A 18 2.104 -5.378 -1.305 1.00 0.00 N ATOM 217 CA GLU A 18 0.947 -5.228 -0.430 1.00 0.00 C ATOM 218 C GLU A 18 -0.333 -5.069 -1.245 1.00 0.00 C ATOM 219 O GLU A 18 -0.294 -4.965 -2.472 1.00 0.00 O ATOM 220 CB GLU A 18 1.130 -4.021 0.493 1.00 0.00 C ATOM 221 CG GLU A 18 1.811 -4.359 1.808 1.00 0.00 C ATOM 222 CD GLU A 18 2.939 -5.359 1.641 1.00 0.00 C ATOM 223 OE1 GLU A 18 2.647 -6.548 1.394 1.00 0.00 O ATOM 224 OE2 GLU A 18 4.114 -4.952 1.757 1.00 0.00 O ATOM 0 H GLU A 18 2.358 -4.534 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 18 0.863 -6.130 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.717 -3.263 -0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.154 -3.582 0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.204 -3.446 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.073 -4.762 2.502 1.00 0.00 H new ATOM 231 N THR A 19 -1.469 -5.051 -0.554 1.00 0.00 N ATOM 232 CA THR A 19 -2.762 -4.906 -1.212 1.00 0.00 C ATOM 233 C THR A 19 -3.665 -3.949 -0.444 1.00 0.00 C ATOM 234 O THR A 19 -3.667 -3.933 0.787 1.00 0.00 O ATOM 235 CB THR A 19 -3.475 -6.264 -1.354 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.543 -6.917 -0.081 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.747 -7.156 -2.349 1.00 0.00 C ATOM 0 H THR A 19 -1.520 -5.135 0.461 1.00 0.00 H new ATOM 0 HA THR A 19 -2.568 -4.500 -2.205 1.00 0.00 H new ATOM 0 HB THR A 19 -4.484 -6.083 -1.723 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.458 -6.251 0.633 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.269 -8.109 -2.433 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.722 -6.669 -3.324 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.728 -7.329 -2.004 1.00 0.00 H new ATOM 245 N PHE A 20 -4.433 -3.150 -1.178 1.00 0.00 N ATOM 246 CA PHE A 20 -5.342 -2.189 -0.565 1.00 0.00 C ATOM 247 C PHE A 20 -6.738 -2.295 -1.174 1.00 0.00 C ATOM 248 O PHE A 20 -6.887 -2.473 -2.383 1.00 0.00 O ATOM 249 CB PHE A 20 -4.806 -0.766 -0.737 1.00 0.00 C ATOM 250 CG PHE A 20 -3.415 -0.581 -0.200 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.311 -0.866 -0.987 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.212 -0.122 1.091 1.00 0.00 C ATOM 253 CE1 PHE A 20 -1.030 -0.697 -0.495 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.934 0.049 1.589 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.842 -0.238 0.794 1.00 0.00 C ATOM 0 H PHE A 20 -4.444 -3.149 -2.198 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.410 -2.419 0.498 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.815 -0.508 -1.796 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.477 -0.070 -0.233 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.453 -1.224 -1.996 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.063 0.105 1.716 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.177 -0.924 -1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.790 0.406 2.598 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.158 -0.104 1.180 1.00 0.00 H new ATOM 265 N SER A 21 -7.756 -2.185 -0.327 1.00 0.00 N ATOM 266 CA SER A 21 -9.140 -2.273 -0.779 1.00 0.00 C ATOM 267 C SER A 21 -9.618 -0.932 -1.327 1.00 0.00 C ATOM 268 O SER A 21 -10.819 -0.696 -1.459 1.00 0.00 O ATOM 269 CB SER A 21 -10.046 -2.721 0.369 1.00 0.00 C ATOM 270 OG SER A 21 -11.261 -3.261 -0.122 1.00 0.00 O ATOM 0 H SER A 21 -7.649 -2.035 0.676 1.00 0.00 H new ATOM 0 HA SER A 21 -9.189 -3.011 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.531 -3.467 0.973 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.258 -1.874 1.021 1.00 0.00 H new ATOM 0 HG SER A 21 -11.649 -2.647 -0.780 1.00 0.00 H new ATOM 276 N ASP A 22 -8.670 -0.058 -1.645 1.00 0.00 N ATOM 277 CA ASP A 22 -8.993 1.260 -2.180 1.00 0.00 C ATOM 278 C ASP A 22 -7.754 1.926 -2.769 1.00 0.00 C ATOM 279 O ASP A 22 -6.654 1.377 -2.709 1.00 0.00 O ATOM 280 CB ASP A 22 -9.591 2.146 -1.085 1.00 0.00 C ATOM 281 CG ASP A 22 -10.570 3.164 -1.635 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.137 2.917 -2.720 1.00 0.00 O ATOM 283 OD2 ASP A 22 -10.769 4.209 -0.981 1.00 0.00 O ATOM 0 H ASP A 22 -7.671 -0.238 -1.542 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.728 1.132 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.097 1.519 -0.351 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.787 2.665 -0.562 1.00 0.00 H new ATOM 288 N ASN A 23 -7.940 3.112 -3.340 1.00 0.00 N ATOM 289 CA ASN A 23 -6.837 3.852 -3.942 1.00 0.00 C ATOM 290 C ASN A 23 -6.237 4.840 -2.946 1.00 0.00 C ATOM 291 O ASN A 23 -5.018 4.949 -2.824 1.00 0.00 O ATOM 292 CB ASN A 23 -7.317 4.597 -5.190 1.00 0.00 C ATOM 293 CG ASN A 23 -7.816 5.993 -4.874 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.828 6.163 -4.193 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.107 7.001 -5.368 1.00 0.00 N ATOM 0 H ASN A 23 -8.844 3.581 -3.398 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.065 3.137 -4.227 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.500 4.660 -5.909 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.116 4.027 -5.665 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.394 7.963 -5.188 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.275 6.813 -5.927 1.00 0.00 H new ATOM 302 N ASN A 24 -7.103 5.556 -2.237 1.00 0.00 N ATOM 303 CA ASN A 24 -6.658 6.535 -1.251 1.00 0.00 C ATOM 304 C ASN A 24 -5.601 5.936 -0.328 1.00 0.00 C ATOM 305 O ASN A 24 -4.660 6.617 0.079 1.00 0.00 O ATOM 306 CB ASN A 24 -7.846 7.036 -0.427 1.00 0.00 C ATOM 307 CG ASN A 24 -8.702 8.028 -1.191 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.186 8.891 -1.902 1.00 0.00 O ATOM 309 ND2 ASN A 24 -10.016 7.909 -1.048 1.00 0.00 N ATOM 0 H ASN A 24 -8.116 5.477 -2.326 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.214 7.375 -1.785 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.460 6.187 -0.126 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.479 7.504 0.486 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.642 8.548 -1.538 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.400 7.179 -0.448 1.00 0.00 H new ATOM 316 N ARG A 25 -5.764 4.658 -0.002 1.00 0.00 N ATOM 317 CA ARG A 25 -4.825 3.967 0.873 1.00 0.00 C ATOM 318 C ARG A 25 -3.509 3.695 0.152 1.00 0.00 C ATOM 319 O ARG A 25 -2.433 3.778 0.747 1.00 0.00 O ATOM 320 CB ARG A 25 -5.429 2.651 1.368 1.00 0.00 C ATOM 321 CG ARG A 25 -6.451 2.830 2.479 1.00 0.00 C ATOM 322 CD ARG A 25 -7.855 3.005 1.922 1.00 0.00 C ATOM 323 NE ARG A 25 -8.689 3.833 2.789 1.00 0.00 N ATOM 324 CZ ARG A 25 -9.362 3.360 3.831 1.00 0.00 C ATOM 325 NH1 ARG A 25 -9.301 2.071 4.134 1.00 0.00 N ATOM 326 NH2 ARG A 25 -10.100 4.177 4.573 1.00 0.00 N ATOM 0 H ARG A 25 -6.538 4.080 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.624 4.611 1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.902 2.140 0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.627 2.004 1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.426 1.964 3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.187 3.699 3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.798 3.459 0.933 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.320 2.027 1.798 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.758 4.829 2.583 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.736 1.440 3.566 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.819 1.710 4.935 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.150 5.169 4.343 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.617 3.812 5.373 1.00 0.00 H new ATOM 340 N LEU A 26 -3.600 3.369 -1.133 1.00 0.00 N ATOM 341 CA LEU A 26 -2.417 3.084 -1.936 1.00 0.00 C ATOM 342 C LEU A 26 -1.638 4.362 -2.231 1.00 0.00 C ATOM 343 O LEU A 26 -0.455 4.470 -1.906 1.00 0.00 O ATOM 344 CB LEU A 26 -2.817 2.403 -3.246 1.00 0.00 C ATOM 345 CG LEU A 26 -1.673 2.061 -4.202 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.019 0.748 -3.802 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.179 1.991 -5.636 1.00 0.00 C ATOM 0 H LEU A 26 -4.482 3.296 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.775 2.412 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.350 1.483 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.520 3.051 -3.769 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.924 2.851 -4.140 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.207 0.520 -4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.621 0.833 -2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.759 -0.052 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.352 1.747 -6.302 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.947 1.221 -5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.601 2.955 -5.920 1.00 0.00 H new ATOM 359 N VAL A 27 -2.310 5.329 -2.847 1.00 0.00 N ATOM 360 CA VAL A 27 -1.683 6.602 -3.183 1.00 0.00 C ATOM 361 C VAL A 27 -0.878 7.145 -2.007 1.00 0.00 C ATOM 362 O VAL A 27 0.272 7.553 -2.166 1.00 0.00 O ATOM 363 CB VAL A 27 -2.730 7.651 -3.602 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.713 7.906 -2.471 1.00 0.00 C ATOM 365 CG2 VAL A 27 -2.048 8.942 -4.029 1.00 0.00 C ATOM 0 H VAL A 27 -3.289 5.255 -3.124 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.014 6.413 -4.022 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.288 7.262 -4.454 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.445 8.650 -2.786 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.225 6.978 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.175 8.274 -1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.802 9.672 -4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.464 9.337 -3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.388 8.743 -4.874 1.00 0.00 H new ATOM 375 N GLN A 28 -1.491 7.146 -0.828 1.00 0.00 N ATOM 376 CA GLN A 28 -0.832 7.640 0.375 1.00 0.00 C ATOM 377 C GLN A 28 0.339 6.742 0.761 1.00 0.00 C ATOM 378 O GLN A 28 1.367 7.218 1.244 1.00 0.00 O ATOM 379 CB GLN A 28 -1.829 7.722 1.532 1.00 0.00 C ATOM 380 CG GLN A 28 -2.642 9.007 1.544 1.00 0.00 C ATOM 381 CD GLN A 28 -1.836 10.204 2.008 1.00 0.00 C ATOM 382 OE1 GLN A 28 -1.119 10.830 1.083 1.00 0.00 O flip ATOM 383 NE2 GLN A 28 -1.856 10.561 3.187 1.00 0.00 N flip ATOM 0 H GLN A 28 -2.443 6.810 -0.680 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.448 8.638 0.164 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.509 6.872 1.476 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.288 7.635 2.474 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.026 9.199 0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.505 8.880 2.197 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.422 10.050 3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.307 11.367 3.485 1.00 0.00 H new ATOM 392 N HIS A 29 0.177 5.440 0.545 1.00 0.00 N ATOM 393 CA HIS A 29 1.221 4.476 0.870 1.00 0.00 C ATOM 394 C HIS A 29 2.433 4.660 -0.039 1.00 0.00 C ATOM 395 O HIS A 29 3.536 4.936 0.432 1.00 0.00 O ATOM 396 CB HIS A 29 0.685 3.049 0.742 1.00 0.00 C ATOM 397 CG HIS A 29 1.756 2.024 0.527 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.237 1.216 1.535 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.437 1.677 -0.590 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.170 0.417 1.048 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.309 0.676 -0.240 1.00 0.00 N ATOM 0 H HIS A 29 -0.667 5.029 0.146 1.00 0.00 H new ATOM 0 HA HIS A 29 1.532 4.648 1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.128 2.797 1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.019 3.007 -0.089 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.922 1.232 2.505 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.317 2.107 -1.573 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.724 -0.322 1.608 1.00 0.00 H new ATOM 409 N GLN A 30 2.219 4.503 -1.341 1.00 0.00 N ATOM 410 CA GLN A 30 3.295 4.651 -2.315 1.00 0.00 C ATOM 411 C GLN A 30 4.241 5.778 -1.914 1.00 0.00 C ATOM 412 O GLN A 30 5.451 5.692 -2.124 1.00 0.00 O ATOM 413 CB GLN A 30 2.719 4.922 -3.705 1.00 0.00 C ATOM 414 CG GLN A 30 1.859 3.788 -4.240 1.00 0.00 C ATOM 415 CD GLN A 30 1.485 3.976 -5.697 1.00 0.00 C ATOM 416 OE1 GLN A 30 1.749 5.024 -6.287 1.00 0.00 O ATOM 417 NE2 GLN A 30 0.867 2.959 -6.286 1.00 0.00 N ATOM 0 H GLN A 30 1.311 4.274 -1.746 1.00 0.00 H new ATOM 0 HA GLN A 30 3.860 3.719 -2.339 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.123 5.834 -3.670 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.539 5.104 -4.400 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.395 2.846 -4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.950 3.713 -3.642 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.668 2.109 -5.759 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.591 3.028 -7.266 1.00 0.00 H new ATOM 426 N LYS A 31 3.681 6.836 -1.336 1.00 0.00 N ATOM 427 CA LYS A 31 4.474 7.981 -0.904 1.00 0.00 C ATOM 428 C LYS A 31 5.455 7.581 0.193 1.00 0.00 C ATOM 429 O LYS A 31 6.640 7.910 0.129 1.00 0.00 O ATOM 430 CB LYS A 31 3.559 9.100 -0.402 1.00 0.00 C ATOM 431 CG LYS A 31 2.635 9.656 -1.471 1.00 0.00 C ATOM 432 CD LYS A 31 1.556 10.541 -0.869 1.00 0.00 C ATOM 433 CE LYS A 31 2.005 11.993 -0.792 1.00 0.00 C ATOM 434 NZ LYS A 31 0.864 12.913 -0.532 1.00 0.00 N ATOM 0 H LYS A 31 2.681 6.924 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 31 5.043 8.342 -1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.958 8.723 0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.172 9.910 -0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.216 10.229 -2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.171 8.834 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.649 10.471 -1.470 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.305 10.183 0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.747 12.102 -0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.491 12.273 -1.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.190 13.717 0.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.487 13.263 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.117 12.403 -0.020 1.00 0.00 H new ATOM 448 N MET A 32 4.955 6.868 1.197 1.00 0.00 N ATOM 449 CA MET A 32 5.790 6.422 2.306 1.00 0.00 C ATOM 450 C MET A 32 7.092 5.813 1.796 1.00 0.00 C ATOM 451 O MET A 32 8.145 5.963 2.418 1.00 0.00 O ATOM 452 CB MET A 32 5.036 5.400 3.160 1.00 0.00 C ATOM 453 CG MET A 32 4.142 6.032 4.215 1.00 0.00 C ATOM 454 SD MET A 32 5.055 7.081 5.362 1.00 0.00 S ATOM 455 CE MET A 32 4.652 6.305 6.925 1.00 0.00 C ATOM 0 H MET A 32 3.977 6.587 1.265 1.00 0.00 H new ATOM 0 HA MET A 32 6.032 7.291 2.919 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.428 4.772 2.509 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.757 4.746 3.651 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.370 6.624 3.724 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.634 5.246 4.774 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.145 6.842 7.736 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.573 6.330 7.076 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.993 5.270 6.916 1.00 0.00 H new ATOM 465 N HIS A 33 7.014 5.125 0.662 1.00 0.00 N ATOM 466 CA HIS A 33 8.188 4.494 0.068 1.00 0.00 C ATOM 467 C HIS A 33 9.215 5.541 -0.350 1.00 0.00 C ATOM 468 O HIS A 33 10.422 5.317 -0.251 1.00 0.00 O ATOM 469 CB HIS A 33 7.782 3.650 -1.141 1.00 0.00 C ATOM 470 CG HIS A 33 7.304 2.277 -0.780 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.870 1.524 0.227 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.306 1.523 -1.296 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.242 0.365 0.313 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.288 0.339 -0.600 1.00 0.00 N ATOM 0 H HIS A 33 6.151 4.990 0.136 1.00 0.00 H new ATOM 0 HA HIS A 33 8.641 3.846 0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.994 4.168 -1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.634 3.564 -1.816 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.646 1.801 -2.105 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.470 -0.427 1.011 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.643 -0.434 -0.762 1.00 0.00 H new