USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 185 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 13 CYS SG : rot -177:sc= -0.959 USER MOD Set 1.2: A 16 CYS SG : rot -49:sc= 0.78 USER MOD Set 1.3: A 18 LYS NZ :NH3+ 158:sc= -0.0908 (180deg=0) USER MOD Set 1.4: A 29 HIS : no HD1:sc= -5.88! C(o=-6.2!,f=-9.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.187 -3.876 -4.003 1.00 0.00 N ATOM 82 CA LYS A 9 -9.845 -3.638 -3.484 1.00 0.00 C ATOM 83 C LYS A 9 -9.901 -3.114 -2.053 1.00 0.00 C ATOM 84 O LYS A 9 -10.136 -1.930 -1.808 1.00 0.00 O ATOM 85 CB LYS A 9 -9.102 -2.640 -4.376 1.00 0.00 C ATOM 86 CG LYS A 9 -8.993 -3.083 -5.824 1.00 0.00 C ATOM 87 CD LYS A 9 -8.876 -1.894 -6.763 1.00 0.00 C ATOM 88 CE LYS A 9 -8.782 -2.337 -8.215 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.978 -1.200 -9.156 1.00 0.00 N ATOM 0 HA LYS A 9 -9.308 -4.586 -3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.614 -1.679 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.100 -2.484 -3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.123 -3.729 -5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.869 -3.674 -6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.740 -1.242 -6.636 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.994 -1.309 -6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.808 -2.792 -8.393 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.532 -3.103 -8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.907 -1.543 -10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.918 -0.781 -9.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.247 -0.480 -8.988 1.00 0.00 H new ATOM 103 N PRO A 10 -9.678 -4.013 -1.084 1.00 0.00 N ATOM 104 CA PRO A 10 -9.695 -3.664 0.340 1.00 0.00 C ATOM 105 C PRO A 10 -8.507 -2.795 0.738 1.00 0.00 C ATOM 106 O PRO A 10 -8.446 -2.285 1.857 1.00 0.00 O ATOM 107 CB PRO A 10 -9.621 -5.023 1.040 1.00 0.00 C ATOM 108 CG PRO A 10 -8.956 -5.921 0.055 1.00 0.00 C ATOM 109 CD PRO A 10 -9.391 -5.441 -1.302 1.00 0.00 C ATOM 0 HA PRO A 10 -10.576 -3.080 0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.051 -4.960 1.967 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.614 -5.388 1.301 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.872 -5.876 0.156 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.248 -6.959 0.214 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.610 -5.584 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.271 -5.978 -1.655 1.00 0.00 H new ATOM 117 N TYR A 11 -7.565 -2.630 -0.184 1.00 0.00 N ATOM 118 CA TYR A 11 -6.378 -1.824 0.072 1.00 0.00 C ATOM 119 C TYR A 11 -6.411 -0.532 -0.740 1.00 0.00 C ATOM 120 O TYR A 11 -6.561 -0.558 -1.961 1.00 0.00 O ATOM 121 CB TYR A 11 -5.114 -2.618 -0.265 1.00 0.00 C ATOM 122 CG TYR A 11 -5.060 -3.977 0.395 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.642 -5.086 -0.207 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.429 -4.153 1.620 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.596 -6.330 0.392 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.376 -5.393 2.225 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.962 -6.479 1.608 1.00 0.00 C ATOM 128 OH TYR A 11 -4.913 -7.716 2.208 1.00 0.00 O ATOM 0 H TYR A 11 -7.601 -3.044 -1.116 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.367 -1.567 1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.052 -2.745 -1.346 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.241 -2.041 0.038 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.139 -4.973 -1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.972 -3.305 2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.054 -7.181 -0.089 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.878 -5.512 3.176 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.430 -7.648 3.058 1.00 0.00 H new ATOM 138 N GLU A 12 -6.269 0.596 -0.051 1.00 0.00 N ATOM 139 CA GLU A 12 -6.283 1.898 -0.707 1.00 0.00 C ATOM 140 C GLU A 12 -5.115 2.759 -0.233 1.00 0.00 C ATOM 141 O GLU A 12 -4.780 2.772 0.952 1.00 0.00 O ATOM 142 CB GLU A 12 -7.605 2.618 -0.433 1.00 0.00 C ATOM 143 CG GLU A 12 -8.053 3.522 -1.569 1.00 0.00 C ATOM 144 CD GLU A 12 -9.310 4.300 -1.234 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.191 5.401 -0.657 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.414 3.808 -1.550 1.00 0.00 O ATOM 0 H GLU A 12 -6.143 0.634 0.960 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.181 1.736 -1.780 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.380 1.876 -0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.504 3.213 0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.252 4.220 -1.810 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.230 2.919 -2.460 1.00 0.00 H new ATOM 153 N CYS A 13 -4.499 3.475 -1.167 1.00 0.00 N ATOM 154 CA CYS A 13 -3.368 4.338 -0.848 1.00 0.00 C ATOM 155 C CYS A 13 -3.800 5.491 0.054 1.00 0.00 C ATOM 156 O CYS A 13 -4.659 6.294 -0.315 1.00 0.00 O ATOM 157 CB CYS A 13 -2.740 4.887 -2.130 1.00 0.00 C ATOM 158 SG CYS A 13 -1.034 5.493 -1.923 1.00 0.00 S ATOM 0 H CYS A 13 -4.764 3.475 -2.152 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.627 3.741 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.747 4.105 -2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.360 5.701 -2.506 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.612 5.993 -3.046 1.00 0.00 H new ATOM 163 N THR A 14 -3.200 5.567 1.237 1.00 0.00 N ATOM 164 CA THR A 14 -3.523 6.620 2.192 1.00 0.00 C ATOM 165 C THR A 14 -2.775 7.907 1.865 1.00 0.00 C ATOM 166 O THR A 14 -2.578 8.759 2.731 1.00 0.00 O ATOM 167 CB THR A 14 -3.184 6.195 3.633 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.800 5.841 3.727 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.044 5.017 4.066 1.00 0.00 C ATOM 0 H THR A 14 -2.487 4.912 1.557 1.00 0.00 H new ATOM 0 HA THR A 14 -4.596 6.797 2.116 1.00 0.00 H new ATOM 0 HB THR A 14 -3.389 7.037 4.294 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.592 5.574 4.647 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.787 4.735 5.087 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.096 5.299 4.022 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.866 4.173 3.400 1.00 0.00 H new ATOM 177 N ASP A 15 -2.361 8.042 0.610 1.00 0.00 N ATOM 178 CA ASP A 15 -1.635 9.228 0.167 1.00 0.00 C ATOM 179 C ASP A 15 -2.359 9.907 -0.991 1.00 0.00 C ATOM 180 O ASP A 15 -2.348 11.132 -1.111 1.00 0.00 O ATOM 181 CB ASP A 15 -0.213 8.854 -0.253 1.00 0.00 C ATOM 182 CG ASP A 15 0.776 8.963 0.891 1.00 0.00 C ATOM 183 OD1 ASP A 15 0.907 10.067 1.460 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.418 7.943 1.219 1.00 0.00 O ATOM 0 H ASP A 15 -2.515 7.345 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.587 9.927 1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.207 7.834 -0.638 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.105 9.505 -1.068 1.00 0.00 H new ATOM 189 N CYS A 16 -2.987 9.103 -1.843 1.00 0.00 N ATOM 190 CA CYS A 16 -3.715 9.625 -2.993 1.00 0.00 C ATOM 191 C CYS A 16 -5.146 9.097 -3.016 1.00 0.00 C ATOM 192 O CYS A 16 -6.077 9.812 -3.384 1.00 0.00 O ATOM 193 CB CYS A 16 -2.998 9.247 -4.291 1.00 0.00 C ATOM 194 SG CYS A 16 -2.655 7.466 -4.458 1.00 0.00 S ATOM 0 H CYS A 16 -3.006 8.087 -1.758 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.749 10.711 -2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.605 9.570 -5.137 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.057 9.794 -4.347 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.100 7.027 -3.367 1.00 0.00 H new ATOM 199 N GLY A 17 -5.313 7.838 -2.621 1.00 0.00 N ATOM 200 CA GLY A 17 -6.633 7.235 -2.604 1.00 0.00 C ATOM 201 C GLY A 17 -6.743 6.054 -3.547 1.00 0.00 C ATOM 202 O GLY A 17 -7.770 5.376 -3.589 1.00 0.00 O ATOM 0 H GLY A 17 -4.558 7.225 -2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.867 6.910 -1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.375 7.985 -2.878 1.00 0.00 H new ATOM 206 N LYS A 18 -5.683 5.806 -4.309 1.00 0.00 N ATOM 207 CA LYS A 18 -5.663 4.699 -5.257 1.00 0.00 C ATOM 208 C LYS A 18 -6.123 3.405 -4.593 1.00 0.00 C ATOM 209 O LYS A 18 -6.072 3.273 -3.370 1.00 0.00 O ATOM 210 CB LYS A 18 -4.257 4.518 -5.832 1.00 0.00 C ATOM 211 CG LYS A 18 -4.008 5.324 -7.095 1.00 0.00 C ATOM 212 CD LYS A 18 -2.544 5.284 -7.503 1.00 0.00 C ATOM 213 CE LYS A 18 -2.379 5.465 -9.004 1.00 0.00 C ATOM 214 NZ LYS A 18 -1.160 4.777 -9.515 1.00 0.00 N ATOM 0 H LYS A 18 -4.825 6.358 -4.288 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.352 4.936 -6.067 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.525 4.806 -5.077 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.095 3.462 -6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.623 4.932 -7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.314 6.358 -6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.997 6.068 -6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.106 4.333 -7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.258 5.074 -9.516 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.321 6.528 -9.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.264 4.597 -10.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.328 5.380 -9.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.036 3.874 -9.015 1.00 0.00 H new ATOM 228 N ALA A 19 -6.569 2.453 -5.406 1.00 0.00 N ATOM 229 CA ALA A 19 -7.034 1.169 -4.896 1.00 0.00 C ATOM 230 C ALA A 19 -6.205 0.021 -5.463 1.00 0.00 C ATOM 231 O ALA A 19 -5.791 0.055 -6.622 1.00 0.00 O ATOM 232 CB ALA A 19 -8.506 0.973 -5.225 1.00 0.00 C ATOM 0 H ALA A 19 -6.618 2.547 -6.420 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.912 1.170 -3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.840 0.010 -4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.091 1.771 -4.767 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.644 0.997 -6.306 1.00 0.00 H new ATOM 238 N PHE A 20 -5.967 -0.994 -4.639 1.00 0.00 N ATOM 239 CA PHE A 20 -5.186 -2.152 -5.059 1.00 0.00 C ATOM 240 C PHE A 20 -5.750 -3.435 -4.456 1.00 0.00 C ATOM 241 O PHE A 20 -5.894 -3.552 -3.240 1.00 0.00 O ATOM 242 CB PHE A 20 -3.722 -1.982 -4.648 1.00 0.00 C ATOM 243 CG PHE A 20 -3.085 -0.738 -5.198 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.241 0.479 -4.555 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.331 -0.786 -6.360 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.656 1.625 -5.058 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.743 0.357 -6.868 1.00 0.00 C ATOM 248 CZ PHE A 20 -1.907 1.564 -6.217 1.00 0.00 C ATOM 0 H PHE A 20 -6.303 -1.038 -3.677 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.245 -2.225 -6.145 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.658 -1.962 -3.560 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.155 -2.850 -4.985 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.827 0.533 -3.649 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.202 -1.727 -6.874 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.784 2.567 -4.546 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.156 0.306 -7.773 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.450 2.459 -6.614 1.00 0.00 H new ATOM 258 N GLY A 21 -6.068 -4.397 -5.318 1.00 0.00 N ATOM 259 CA GLY A 21 -6.613 -5.659 -4.853 1.00 0.00 C ATOM 260 C GLY A 21 -5.627 -6.440 -4.007 1.00 0.00 C ATOM 261 O GLY A 21 -6.016 -7.324 -3.243 1.00 0.00 O ATOM 0 H GLY A 21 -5.958 -4.324 -6.329 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.515 -5.469 -4.272 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.908 -6.262 -5.712 1.00 0.00 H new ATOM 265 N LEU A 22 -4.346 -6.116 -4.145 1.00 0.00 N ATOM 266 CA LEU A 22 -3.300 -6.796 -3.389 1.00 0.00 C ATOM 267 C LEU A 22 -2.637 -5.842 -2.399 1.00 0.00 C ATOM 268 O LEU A 22 -2.667 -4.625 -2.578 1.00 0.00 O ATOM 269 CB LEU A 22 -2.249 -7.373 -4.339 1.00 0.00 C ATOM 270 CG LEU A 22 -2.491 -8.806 -4.815 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.243 -9.365 -5.481 1.00 0.00 C ATOM 272 CD2 LEU A 22 -2.919 -9.690 -3.652 1.00 0.00 C ATOM 0 H LEU A 22 -4.007 -5.387 -4.773 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.761 -7.610 -2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.185 -6.726 -5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.279 -7.335 -3.843 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.296 -8.793 -5.550 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.434 -10.385 -5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.981 -8.747 -6.340 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.419 -9.364 -4.768 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.087 -10.706 -4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.137 -9.697 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.841 -9.301 -3.219 1.00 0.00 H new ATOM 284 N LYS A 23 -2.038 -6.405 -1.355 1.00 0.00 N ATOM 285 CA LYS A 23 -1.364 -5.606 -0.338 1.00 0.00 C ATOM 286 C LYS A 23 0.021 -5.178 -0.811 1.00 0.00 C ATOM 287 O LYS A 23 0.556 -4.165 -0.361 1.00 0.00 O ATOM 288 CB LYS A 23 -1.246 -6.398 0.966 1.00 0.00 C ATOM 289 CG LYS A 23 -0.318 -5.760 1.985 1.00 0.00 C ATOM 290 CD LYS A 23 -0.999 -4.620 2.723 1.00 0.00 C ATOM 291 CE LYS A 23 -0.161 -4.136 3.896 1.00 0.00 C ATOM 292 NZ LYS A 23 -1.002 -3.524 4.963 1.00 0.00 N ATOM 0 H LYS A 23 -2.005 -7.411 -1.191 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.961 -4.711 -0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.237 -6.505 1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.888 -7.402 0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.010 -6.513 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.575 -5.387 1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.175 -3.793 2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.974 -4.949 3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.400 -4.973 4.311 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.568 -3.406 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.394 -3.207 5.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.519 -2.710 4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.681 -4.228 5.316 1.00 0.00 H new ATOM 306 N SER A 24 0.597 -5.956 -1.723 1.00 0.00 N ATOM 307 CA SER A 24 1.921 -5.658 -2.256 1.00 0.00 C ATOM 308 C SER A 24 1.834 -4.639 -3.388 1.00 0.00 C ATOM 309 O SER A 24 2.738 -3.825 -3.574 1.00 0.00 O ATOM 310 CB SER A 24 2.592 -6.938 -2.757 1.00 0.00 C ATOM 311 OG SER A 24 2.300 -7.165 -4.125 1.00 0.00 O ATOM 0 H SER A 24 0.167 -6.797 -2.108 1.00 0.00 H new ATOM 0 HA SER A 24 2.522 -5.232 -1.452 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.671 -6.865 -2.620 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.252 -7.787 -2.164 1.00 0.00 H new ATOM 0 HG SER A 24 2.742 -7.988 -4.422 1.00 0.00 H new ATOM 317 N GLN A 25 0.740 -4.691 -4.140 1.00 0.00 N ATOM 318 CA GLN A 25 0.535 -3.773 -5.254 1.00 0.00 C ATOM 319 C GLN A 25 0.362 -2.342 -4.756 1.00 0.00 C ATOM 320 O GLN A 25 0.594 -1.384 -5.495 1.00 0.00 O ATOM 321 CB GLN A 25 -0.690 -4.193 -6.069 1.00 0.00 C ATOM 322 CG GLN A 25 -0.413 -5.330 -7.040 1.00 0.00 C ATOM 323 CD GLN A 25 -1.290 -5.268 -8.276 1.00 0.00 C ATOM 324 OE1 GLN A 25 -0.856 -4.816 -9.336 1.00 0.00 O ATOM 325 NE2 GLN A 25 -2.530 -5.724 -8.146 1.00 0.00 N ATOM 0 H GLN A 25 -0.018 -5.359 -3.998 1.00 0.00 H new ATOM 0 HA GLN A 25 1.418 -3.812 -5.891 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.485 -4.494 -5.386 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.058 -3.332 -6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.634 -5.299 -7.340 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.572 -6.282 -6.534 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.847 -6.090 -7.248 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.165 -5.709 -8.944 1.00 0.00 H new ATOM 334 N LEU A 26 -0.047 -2.203 -3.500 1.00 0.00 N ATOM 335 CA LEU A 26 -0.251 -0.888 -2.902 1.00 0.00 C ATOM 336 C LEU A 26 1.048 -0.352 -2.309 1.00 0.00 C ATOM 337 O LEU A 26 1.411 0.804 -2.529 1.00 0.00 O ATOM 338 CB LEU A 26 -1.329 -0.960 -1.819 1.00 0.00 C ATOM 339 CG LEU A 26 -1.394 0.227 -0.857 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.747 1.502 -1.607 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.403 -0.039 0.251 1.00 0.00 C ATOM 0 H LEU A 26 -0.244 -2.985 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.579 -0.206 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.299 -1.061 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.170 -1.867 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.412 0.357 -0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.789 2.336 -0.907 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.988 1.701 -2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.717 1.384 -2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.436 0.816 0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.390 -0.195 -0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.107 -0.929 0.807 1.00 0.00 H new ATOM 353 N ILE A 27 1.744 -1.199 -1.559 1.00 0.00 N ATOM 354 CA ILE A 27 3.004 -0.811 -0.938 1.00 0.00 C ATOM 355 C ILE A 27 3.999 -0.311 -1.979 1.00 0.00 C ATOM 356 O ILE A 27 4.603 0.750 -1.816 1.00 0.00 O ATOM 357 CB ILE A 27 3.635 -1.984 -0.164 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.670 -2.493 0.909 1.00 0.00 C ATOM 359 CG2 ILE A 27 4.954 -1.557 0.462 1.00 0.00 C ATOM 360 CD1 ILE A 27 2.969 -3.902 1.371 1.00 0.00 C ATOM 0 H ILE A 27 1.457 -2.159 -1.367 1.00 0.00 H new ATOM 0 HA ILE A 27 2.776 -0.006 -0.240 1.00 0.00 H new ATOM 0 HB ILE A 27 3.833 -2.797 -0.863 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.707 -1.822 1.767 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.653 -2.455 0.519 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.388 -2.397 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.642 -1.237 -0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.779 -0.730 1.151 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.246 -4.197 2.131 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.903 -4.584 0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.974 -3.941 1.791 1.00 0.00 H new ATOM 372 N ILE A 28 4.164 -1.080 -3.050 1.00 0.00 N ATOM 373 CA ILE A 28 5.084 -0.712 -4.120 1.00 0.00 C ATOM 374 C ILE A 28 4.705 0.631 -4.733 1.00 0.00 C ATOM 375 O ILE A 28 5.571 1.413 -5.127 1.00 0.00 O ATOM 376 CB ILE A 28 5.113 -1.781 -5.229 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.575 -3.124 -4.661 1.00 0.00 C ATOM 378 CG2 ILE A 28 6.021 -1.339 -6.366 1.00 0.00 C ATOM 379 CD1 ILE A 28 5.152 -4.311 -5.497 1.00 0.00 C ATOM 0 H ILE A 28 3.673 -1.961 -3.200 1.00 0.00 H new ATOM 0 HA ILE A 28 6.075 -0.637 -3.673 1.00 0.00 H new ATOM 0 HB ILE A 28 4.104 -1.903 -5.623 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.662 -3.119 -4.576 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.177 -3.239 -3.653 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.031 -2.104 -7.142 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.651 -0.403 -6.784 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.033 -1.192 -5.988 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.514 -5.229 -5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.064 -4.341 -5.562 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.572 -4.219 -6.498 1.00 0.00 H new ATOM 391 N HIS A 29 3.404 0.895 -4.810 1.00 0.00 N ATOM 392 CA HIS A 29 2.909 2.146 -5.374 1.00 0.00 C ATOM 393 C HIS A 29 3.294 3.329 -4.491 1.00 0.00 C ATOM 394 O HIS A 29 3.889 4.298 -4.961 1.00 0.00 O ATOM 395 CB HIS A 29 1.390 2.090 -5.538 1.00 0.00 C ATOM 396 CG HIS A 29 0.755 3.437 -5.699 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.844 4.178 -6.859 1.00 0.00 N ATOM 398 CD2 HIS A 29 0.017 4.177 -4.838 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.190 5.315 -6.704 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.322 5.339 -5.487 1.00 0.00 N ATOM 0 H HIS A 29 2.674 0.259 -4.489 1.00 0.00 H new ATOM 0 HA HIS A 29 3.368 2.282 -6.353 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.149 1.478 -6.407 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.957 1.595 -4.669 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.254 3.904 -3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.091 6.093 -7.447 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -0.879 6.097 -5.093 1.00 0.00 H new ATOM 408 N GLN A 30 2.949 3.243 -3.210 1.00 0.00 N ATOM 409 CA GLN A 30 3.258 4.307 -2.263 1.00 0.00 C ATOM 410 C GLN A 30 4.689 4.801 -2.446 1.00 0.00 C ATOM 411 O GLN A 30 5.017 5.931 -2.084 1.00 0.00 O ATOM 412 CB GLN A 30 3.055 3.817 -0.828 1.00 0.00 C ATOM 413 CG GLN A 30 1.593 3.671 -0.436 1.00 0.00 C ATOM 414 CD GLN A 30 1.417 3.101 0.958 1.00 0.00 C ATOM 415 OE1 GLN A 30 1.193 1.795 1.039 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 1.481 3.827 1.950 1.00 0.00 N flip ATOM 0 H GLN A 30 2.456 2.448 -2.805 1.00 0.00 H new ATOM 0 HA GLN A 30 2.579 5.138 -2.455 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.553 2.855 -0.708 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.538 4.514 -0.143 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.107 4.645 -0.490 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.091 3.024 -1.155 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.655 4.826 1.840 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.360 3.430 2.882 1.00 0.00 H new ATOM 425 N ARG A 31 5.537 3.947 -3.010 1.00 0.00 N ATOM 426 CA ARG A 31 6.933 4.297 -3.240 1.00 0.00 C ATOM 427 C ARG A 31 7.045 5.576 -4.064 1.00 0.00 C ATOM 428 O ARG A 31 7.890 6.430 -3.794 1.00 0.00 O ATOM 429 CB ARG A 31 7.657 3.153 -3.953 1.00 0.00 C ATOM 430 CG ARG A 31 7.699 1.863 -3.149 1.00 0.00 C ATOM 431 CD ARG A 31 8.836 0.961 -3.603 1.00 0.00 C ATOM 432 NE ARG A 31 10.139 1.471 -3.184 1.00 0.00 N ATOM 433 CZ ARG A 31 11.287 1.094 -3.736 1.00 0.00 C ATOM 434 NH1 ARG A 31 11.293 0.209 -4.723 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.433 1.603 -3.301 1.00 0.00 N ATOM 0 H ARG A 31 5.281 3.008 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 31 7.403 4.468 -2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.165 2.961 -4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.677 3.464 -4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.818 2.096 -2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.751 1.336 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.690 -0.039 -3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.815 0.869 -4.689 1.00 0.00 H new ATOM 0 HE ARG A 31 10.169 2.154 -2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.415 -0.184 -5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.176 -0.078 -5.145 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.433 2.284 -2.542 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.314 1.313 -3.726 1.00 0.00 H new