USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 126 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 20 SER OG : rot 180:sc= 0.0278 USER MOD Set 1.2: A 23 GLN : amide:sc= -1.27 K(o=-1.2,f=0.2) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -47:sc= 0.135 USER MOD Single : A 17 SER OG : rot -19:sc= 0.3 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 2.850 2.963 -1.747 1.00 0.00 N ATOM 52 CA CYS A 4 1.806 1.974 -1.266 1.00 0.00 C ATOM 53 C CYS A 4 1.952 0.511 -1.784 1.00 0.00 C ATOM 54 O CYS A 4 1.738 -0.410 -0.988 1.00 0.00 O ATOM 55 CB CYS A 4 0.433 2.572 -1.696 1.00 0.00 C ATOM 56 SG CYS A 4 -0.855 1.770 -0.731 1.00 0.00 S ATOM 0 HA CYS A 4 1.921 1.860 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.418 3.649 -1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.265 2.412 -2.761 1.00 0.00 H new ATOM 61 N CYS A 5 2.259 0.329 -3.089 1.00 0.00 N ATOM 62 CA CYS A 5 2.064 -1.016 -3.790 1.00 0.00 C ATOM 63 C CYS A 5 3.281 -1.924 -4.136 1.00 0.00 C ATOM 64 O CYS A 5 3.132 -3.031 -4.669 1.00 0.00 O ATOM 65 CB CYS A 5 1.259 -0.708 -5.068 1.00 0.00 C ATOM 66 SG CYS A 5 0.118 -2.071 -5.375 1.00 0.00 S ATOM 0 H CYS A 5 2.636 1.062 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 5 1.576 -1.642 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.709 0.226 -4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.931 -0.580 -5.916 1.00 0.00 H new ATOM 71 N LEU A 6 4.440 -1.409 -3.789 1.00 0.00 N ATOM 72 CA LEU A 6 5.779 -1.918 -4.189 1.00 0.00 C ATOM 73 C LEU A 6 6.292 -2.874 -3.073 1.00 0.00 C ATOM 74 O LEU A 6 6.017 -2.700 -1.880 1.00 0.00 O ATOM 75 CB LEU A 6 6.651 -0.653 -4.419 1.00 0.00 C ATOM 76 CG LEU A 6 8.099 -0.604 -4.949 1.00 0.00 C ATOM 77 CD1 LEU A 6 8.490 0.803 -5.473 1.00 0.00 C ATOM 78 CD2 LEU A 6 9.211 -1.144 -4.022 1.00 0.00 C ATOM 0 H LEU A 6 4.502 -0.584 -3.192 1.00 0.00 H new ATOM 0 HA LEU A 6 5.789 -2.510 -5.104 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.074 -0.024 -5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.679 -0.142 -3.456 1.00 0.00 H new ATOM 0 HG LEU A 6 8.054 -1.318 -5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 6 9.518 0.784 -5.835 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.824 1.086 -6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.403 1.529 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.177 -1.049 -4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.222 -0.571 -3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.020 -2.193 -3.798 1.00 0.00 H new ATOM 90 N TYR A 7 7.035 -3.912 -3.515 1.00 0.00 N ATOM 91 CA TYR A 7 7.542 -5.120 -2.747 1.00 0.00 C ATOM 92 C TYR A 7 6.503 -6.196 -2.304 1.00 0.00 C ATOM 93 O TYR A 7 6.883 -7.315 -1.940 1.00 0.00 O ATOM 94 CB TYR A 7 8.476 -4.744 -1.589 1.00 0.00 C ATOM 95 CG TYR A 7 9.888 -4.174 -1.911 1.00 0.00 C ATOM 96 CD1 TYR A 7 10.814 -4.841 -2.714 1.00 0.00 C ATOM 97 CD2 TYR A 7 10.265 -2.964 -1.334 1.00 0.00 C ATOM 98 CE1 TYR A 7 12.057 -4.294 -2.962 1.00 0.00 C ATOM 99 CE2 TYR A 7 11.510 -2.423 -1.586 1.00 0.00 C ATOM 100 CZ TYR A 7 12.407 -3.088 -2.395 1.00 0.00 C ATOM 101 OH TYR A 7 13.636 -2.540 -2.652 1.00 0.00 O ATOM 0 H TYR A 7 7.330 -3.951 -4.490 1.00 0.00 H new ATOM 0 HA TYR A 7 8.112 -5.631 -3.523 1.00 0.00 H new ATOM 0 HB2 TYR A 7 7.957 -4.009 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.613 -5.634 -0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 7 10.555 -5.796 -3.146 1.00 0.00 H new ATOM 0 HD2 TYR A 7 9.577 -2.444 -0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 7 12.756 -4.812 -3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.783 -1.474 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 7 13.721 -1.688 -2.175 1.00 0.00 H new ATOM 111 N GLY A 8 5.229 -5.842 -2.427 1.00 0.00 N ATOM 112 CA GLY A 8 4.086 -6.769 -2.548 1.00 0.00 C ATOM 113 C GLY A 8 3.623 -7.483 -1.266 1.00 0.00 C ATOM 114 O GLY A 8 3.135 -8.616 -1.323 1.00 0.00 O ATOM 0 H GLY A 8 4.942 -4.864 -2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.240 -6.212 -2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.344 -7.530 -3.284 1.00 0.00 H new ATOM 118 N LYS A 9 3.700 -6.725 -0.163 1.00 0.00 N ATOM 119 CA LYS A 9 2.873 -6.960 1.065 1.00 0.00 C ATOM 120 C LYS A 9 2.406 -5.521 1.461 1.00 0.00 C ATOM 121 O LYS A 9 3.260 -4.685 1.791 1.00 0.00 O ATOM 122 CB LYS A 9 3.702 -7.653 2.182 1.00 0.00 C ATOM 123 CG LYS A 9 2.875 -8.154 3.405 1.00 0.00 C ATOM 124 CD LYS A 9 3.645 -8.898 4.529 1.00 0.00 C ATOM 125 CE LYS A 9 4.409 -8.055 5.580 1.00 0.00 C ATOM 126 NZ LYS A 9 3.536 -7.419 6.588 1.00 0.00 N ATOM 0 H LYS A 9 4.332 -5.928 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 9 2.032 -7.634 0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.230 -8.502 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.460 -6.954 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.377 -7.293 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.094 -8.818 3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.930 -9.525 5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.363 -9.566 4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.130 -8.694 6.090 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.978 -7.280 5.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.117 -6.873 7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.864 -6.783 6.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.011 -8.153 7.105 1.00 0.00 H new ATOM 140 N CYS A 10 1.083 -5.229 1.401 1.00 0.00 N ATOM 141 CA CYS A 10 0.617 -3.844 1.149 1.00 0.00 C ATOM 142 C CYS A 10 0.612 -2.975 2.441 1.00 0.00 C ATOM 143 O CYS A 10 0.049 -3.427 3.445 1.00 0.00 O ATOM 144 CB CYS A 10 -0.784 -3.942 0.533 1.00 0.00 C ATOM 145 SG CYS A 10 -1.404 -2.308 0.118 1.00 0.00 S ATOM 0 H CYS A 10 0.337 -5.915 1.520 1.00 0.00 H new ATOM 0 HA CYS A 10 1.304 -3.343 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.752 -4.563 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.463 -4.428 1.234 1.00 0.00 H new ATOM 150 N ARG A 11 1.123 -1.725 2.367 1.00 0.00 N ATOM 151 CA ARG A 11 0.977 -0.699 3.386 1.00 0.00 C ATOM 152 C ARG A 11 -0.190 0.218 2.958 1.00 0.00 C ATOM 153 O ARG A 11 -0.184 0.827 1.883 1.00 0.00 O ATOM 154 CB ARG A 11 2.296 0.080 3.509 1.00 0.00 C ATOM 155 CG ARG A 11 3.117 0.665 2.306 1.00 0.00 C ATOM 156 CD ARG A 11 4.136 -0.305 1.661 1.00 0.00 C ATOM 157 NE ARG A 11 5.222 -0.513 2.648 1.00 0.00 N ATOM 158 CZ ARG A 11 6.060 -1.577 2.732 1.00 0.00 C ATOM 159 NH1 ARG A 11 6.295 -2.466 1.757 1.00 0.00 N ATOM 160 NH2 ARG A 11 6.719 -1.736 3.864 1.00 0.00 N ATOM 0 H ARG A 11 1.664 -1.407 1.563 1.00 0.00 H new ATOM 0 HA ARG A 11 0.756 -1.128 4.363 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.083 0.925 4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.981 -0.576 4.047 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.418 0.994 1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.652 1.550 2.650 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.659 -1.252 1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.532 0.111 0.735 1.00 0.00 H new ATOM 0 HE ARG A 11 5.354 0.225 3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.824 -2.372 0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.945 -3.236 1.915 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.587 -1.074 4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.361 -2.521 3.975 1.00 0.00 H new ATOM 174 N ARG A 12 -1.143 0.300 3.877 1.00 0.00 N ATOM 175 CA ARG A 12 -2.159 1.356 3.996 1.00 0.00 C ATOM 176 C ARG A 12 -1.625 2.412 5.021 1.00 0.00 C ATOM 177 O ARG A 12 -1.923 2.321 6.218 1.00 0.00 O ATOM 178 CB ARG A 12 -3.577 0.729 4.236 1.00 0.00 C ATOM 179 CG ARG A 12 -3.883 0.041 5.588 1.00 0.00 C ATOM 180 CD ARG A 12 -5.236 -0.685 5.731 1.00 0.00 C ATOM 181 NE ARG A 12 -6.373 0.250 5.978 1.00 0.00 N ATOM 182 CZ ARG A 12 -6.975 0.509 7.169 1.00 0.00 C ATOM 183 NH1 ARG A 12 -6.675 -0.060 8.346 1.00 0.00 N ATOM 184 NH2 ARG A 12 -7.947 1.402 7.167 1.00 0.00 N ATOM 0 H ARG A 12 -1.240 -0.407 4.606 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.321 1.917 3.076 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.313 1.521 4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.748 -0.005 3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.092 -0.683 5.783 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.824 0.797 6.371 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.433 -1.257 4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.174 -1.399 6.552 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.737 0.748 5.166 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.933 -0.758 8.401 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.189 0.205 9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.215 1.862 6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.430 1.632 8.035 1.00 0.00 H new ATOM 198 N TYR A 13 -0.786 3.354 4.538 1.00 0.00 N ATOM 199 CA TYR A 13 0.146 4.138 5.385 1.00 0.00 C ATOM 200 C TYR A 13 0.058 5.714 5.269 1.00 0.00 C ATOM 201 O TYR A 13 -0.770 6.151 4.464 1.00 0.00 O ATOM 202 CB TYR A 13 1.633 3.639 5.044 1.00 0.00 C ATOM 203 CG TYR A 13 2.294 3.820 3.628 1.00 0.00 C ATOM 204 CD1 TYR A 13 1.622 3.775 2.412 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.650 4.163 3.591 1.00 0.00 C ATOM 206 CE1 TYR A 13 2.215 4.248 1.263 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.251 4.596 2.432 1.00 0.00 C ATOM 208 CZ TYR A 13 3.502 4.718 1.283 1.00 0.00 C ATOM 209 OH TYR A 13 3.978 5.352 0.168 1.00 0.00 O ATOM 0 H TYR A 13 -0.734 3.594 3.548 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.146 3.949 6.418 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.295 4.128 5.759 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.659 2.572 5.263 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.624 3.365 2.368 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.238 4.086 4.493 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.660 4.249 0.336 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.303 4.839 2.423 1.00 0.00 H new ATOM 0 HH TYR A 13 3.753 4.827 -0.628 1.00 0.00 H new ATOM 234 N GLY A 15 0.843 7.812 2.990 1.00 0.00 N ATOM 235 CA GLY A 15 0.834 8.291 1.614 1.00 0.00 C ATOM 236 C GLY A 15 0.191 7.372 0.550 1.00 0.00 C ATOM 237 O GLY A 15 0.776 7.267 -0.533 1.00 0.00 O ATOM 0 HA2 GLY A 15 0.313 9.248 1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.865 8.483 1.316 1.00 0.00 H new ATOM 241 N CYS A 16 -0.972 6.744 0.835 1.00 0.00 N ATOM 242 CA CYS A 16 -1.661 5.794 -0.091 1.00 0.00 C ATOM 243 C CYS A 16 -3.126 6.210 -0.352 1.00 0.00 C ATOM 244 O CYS A 16 -3.562 6.047 -1.488 1.00 0.00 O ATOM 245 CB CYS A 16 -1.545 4.414 0.596 1.00 0.00 C ATOM 246 SG CYS A 16 -2.280 3.132 -0.428 1.00 0.00 S ATOM 0 H CYS A 16 -1.468 6.877 1.716 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.205 5.781 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.496 4.182 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.042 4.442 1.566 1.00 0.00 H new ATOM 251 N SER A 17 -3.910 6.687 0.643 1.00 0.00 N ATOM 252 CA SER A 17 -5.065 5.872 1.151 1.00 0.00 C ATOM 253 C SER A 17 -6.302 5.593 0.247 1.00 0.00 C ATOM 254 O SER A 17 -7.125 4.725 0.559 1.00 0.00 O ATOM 255 CB SER A 17 -5.531 6.488 2.488 1.00 0.00 C ATOM 256 OG SER A 17 -6.509 5.672 3.123 1.00 0.00 O ATOM 0 H SER A 17 -3.783 7.590 1.100 1.00 0.00 H new ATOM 0 HA SER A 17 -4.636 4.872 1.220 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.675 6.614 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.944 7.481 2.309 1.00 0.00 H new ATOM 0 HG SER A 17 -6.901 5.060 2.466 1.00 0.00 H new ATOM 262 N SER A 18 -6.330 6.308 -0.863 1.00 0.00 N ATOM 263 CA SER A 18 -7.143 5.972 -2.067 1.00 0.00 C ATOM 264 C SER A 18 -6.660 4.765 -2.942 1.00 0.00 C ATOM 265 O SER A 18 -7.521 4.198 -3.621 1.00 0.00 O ATOM 266 CB SER A 18 -7.220 7.235 -2.947 1.00 0.00 C ATOM 267 OG SER A 18 -7.873 8.290 -2.251 1.00 0.00 O ATOM 0 H SER A 18 -5.784 7.162 -0.977 1.00 0.00 H new ATOM 0 HA SER A 18 -8.107 5.642 -1.681 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.216 7.547 -3.233 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.759 7.011 -3.868 1.00 0.00 H new ATOM 0 HG SER A 18 -7.912 9.085 -2.823 1.00 0.00 H new ATOM 273 N ALA A 19 -5.345 4.407 -2.953 1.00 0.00 N ATOM 274 CA ALA A 19 -4.715 3.572 -4.005 1.00 0.00 C ATOM 275 C ALA A 19 -5.088 2.069 -3.858 1.00 0.00 C ATOM 276 O ALA A 19 -4.386 1.259 -3.231 1.00 0.00 O ATOM 277 CB ALA A 19 -3.190 3.800 -3.927 1.00 0.00 C ATOM 0 H ALA A 19 -4.692 4.694 -2.224 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.087 3.866 -4.987 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.693 3.200 -4.689 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.971 4.854 -4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.828 3.507 -2.941 1.00 0.00 H new ATOM 283 N SER A 20 -6.237 1.745 -4.470 1.00 0.00 N ATOM 284 CA SER A 20 -6.808 0.366 -4.460 1.00 0.00 C ATOM 285 C SER A 20 -6.056 -0.795 -5.199 1.00 0.00 C ATOM 286 O SER A 20 -6.499 -1.945 -5.170 1.00 0.00 O ATOM 287 CB SER A 20 -8.183 0.469 -5.104 1.00 0.00 C ATOM 288 OG SER A 20 -9.044 1.401 -4.456 1.00 0.00 O ATOM 0 H SER A 20 -6.803 2.419 -4.986 1.00 0.00 H new ATOM 0 HA SER A 20 -6.760 0.073 -3.411 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.066 0.759 -6.148 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.654 -0.514 -5.097 1.00 0.00 H new ATOM 0 HG SER A 20 -9.909 1.422 -4.916 1.00 0.00 H new ATOM 294 N CYS A 21 -4.894 -0.512 -5.784 1.00 0.00 N ATOM 295 CA CYS A 21 -3.829 -1.496 -6.207 1.00 0.00 C ATOM 296 C CYS A 21 -3.579 -2.785 -5.333 1.00 0.00 C ATOM 297 O CYS A 21 -2.975 -3.729 -5.852 1.00 0.00 O ATOM 298 CB CYS A 21 -2.516 -0.680 -6.262 1.00 0.00 C ATOM 299 SG CYS A 21 -1.103 -1.615 -6.896 1.00 0.00 S ATOM 0 H CYS A 21 -4.630 0.450 -5.998 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.184 -1.921 -7.146 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.670 0.198 -6.890 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.281 -0.319 -5.261 1.00 0.00 H new ATOM 304 N CYS A 22 -4.018 -2.791 -4.054 1.00 0.00 N ATOM 305 CA CYS A 22 -3.879 -3.901 -3.098 1.00 0.00 C ATOM 306 C CYS A 22 -5.056 -4.923 -3.248 1.00 0.00 C ATOM 307 O CYS A 22 -4.825 -6.001 -3.801 1.00 0.00 O ATOM 308 CB CYS A 22 -3.593 -3.193 -1.748 1.00 0.00 C ATOM 309 SG CYS A 22 -1.969 -2.425 -1.774 1.00 0.00 S ATOM 0 H CYS A 22 -4.498 -1.988 -3.648 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.054 -4.597 -3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.356 -2.438 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.648 -3.915 -0.933 1.00 0.00 H new ATOM 314 N GLN A 23 -6.303 -4.587 -2.848 1.00 0.00 N ATOM 315 CA GLN A 23 -7.627 -5.085 -3.305 1.00 0.00 C ATOM 316 C GLN A 23 -7.659 -5.917 -4.632 1.00 0.00 C ATOM 317 O GLN A 23 -6.844 -5.630 -5.516 1.00 0.00 O ATOM 318 CB GLN A 23 -8.507 -3.794 -3.460 1.00 0.00 C ATOM 319 CG GLN A 23 -8.472 -2.631 -2.403 1.00 0.00 C ATOM 320 CD GLN A 23 -9.815 -1.974 -2.052 1.00 0.00 C ATOM 321 OE1 GLN A 23 -10.493 -2.389 -1.114 1.00 0.00 O ATOM 322 NE2 GLN A 23 -10.223 -0.950 -2.784 1.00 0.00 N ATOM 0 H GLN A 23 -6.423 -3.885 -2.118 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.984 -5.806 -2.570 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.250 -3.352 -4.423 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.543 -4.126 -3.528 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.034 -3.020 -1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.801 -1.856 -2.773 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.650 -0.617 -3.559 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.111 -0.494 -2.573 1.00 0.00 H new