USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0659 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc=-0.00151 F(o=-0.67,f=-0.0015) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 11 -13.920 -1.999 2.302 1.00 0.00 N ATOM 141 CA LEU A 11 -12.663 -1.292 2.655 1.00 0.00 C ATOM 142 C LEU A 11 -11.476 -2.253 2.554 1.00 0.00 C ATOM 143 O LEU A 11 -10.418 -1.891 2.080 1.00 0.00 O ATOM 144 CB LEU A 11 -12.783 -0.766 4.081 1.00 0.00 C ATOM 145 CG LEU A 11 -11.475 -0.106 4.495 1.00 0.00 C ATOM 146 CD1 LEU A 11 -11.727 1.375 4.772 1.00 0.00 C ATOM 147 CD2 LEU A 11 -10.953 -0.784 5.761 1.00 0.00 C ATOM 0 HA LEU A 11 -12.500 -0.464 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.601 -0.048 4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.021 -1.583 4.762 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.738 -0.206 3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.794 1.854 5.069 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.109 1.854 3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.458 1.476 5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.016 -0.317 6.064 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.687 -0.677 6.560 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.783 -1.842 5.563 1.00 0.00 H new ATOM 159 N LYS A 12 -11.634 -3.473 2.990 1.00 0.00 N ATOM 160 CA LYS A 12 -10.503 -4.437 2.901 1.00 0.00 C ATOM 161 C LYS A 12 -9.991 -4.464 1.463 1.00 0.00 C ATOM 162 O LYS A 12 -8.804 -4.538 1.213 1.00 0.00 O ATOM 163 CB LYS A 12 -10.983 -5.831 3.305 1.00 0.00 C ATOM 164 CG LYS A 12 -9.816 -6.818 3.220 1.00 0.00 C ATOM 165 CD LYS A 12 -10.202 -7.988 2.313 1.00 0.00 C ATOM 166 CE LYS A 12 -9.830 -9.306 2.995 1.00 0.00 C ATOM 167 NZ LYS A 12 -10.838 -9.624 4.045 1.00 0.00 N ATOM 0 H LYS A 12 -12.492 -3.841 3.401 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.701 -4.131 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.382 -5.810 4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.793 -6.152 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.930 -6.317 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.562 -7.184 4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.272 -7.963 2.105 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.689 -7.904 1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.789 -10.110 2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.838 -9.230 3.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.585 -10.520 4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.856 -8.861 4.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.778 -9.713 3.608 1.00 0.00 H new ATOM 181 N GLU A 13 -10.883 -4.394 0.515 1.00 0.00 N ATOM 182 CA GLU A 13 -10.460 -4.403 -0.911 1.00 0.00 C ATOM 183 C GLU A 13 -9.802 -3.061 -1.245 1.00 0.00 C ATOM 184 O GLU A 13 -8.924 -2.980 -2.081 1.00 0.00 O ATOM 185 CB GLU A 13 -11.685 -4.607 -1.805 1.00 0.00 C ATOM 186 CG GLU A 13 -12.296 -5.982 -1.527 1.00 0.00 C ATOM 187 CD GLU A 13 -13.569 -6.152 -2.359 1.00 0.00 C ATOM 188 OE1 GLU A 13 -13.699 -5.460 -3.355 1.00 0.00 O ATOM 189 OE2 GLU A 13 -14.392 -6.972 -1.985 1.00 0.00 O ATOM 0 H GLU A 13 -11.890 -4.331 0.668 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.751 -5.213 -1.080 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.421 -3.825 -1.616 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.400 -4.529 -2.854 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.580 -6.766 -1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.526 -6.082 -0.466 1.00 0.00 H new ATOM 196 N PHE A 14 -10.224 -2.006 -0.599 1.00 0.00 N ATOM 197 CA PHE A 14 -9.629 -0.669 -0.879 1.00 0.00 C ATOM 198 C PHE A 14 -8.153 -0.661 -0.479 1.00 0.00 C ATOM 199 O PHE A 14 -7.307 -0.168 -1.199 1.00 0.00 O ATOM 200 CB PHE A 14 -10.377 0.401 -0.084 1.00 0.00 C ATOM 201 CG PHE A 14 -9.818 1.762 -0.423 1.00 0.00 C ATOM 202 CD1 PHE A 14 -9.459 2.063 -1.743 1.00 0.00 C ATOM 203 CD2 PHE A 14 -9.658 2.724 0.581 1.00 0.00 C ATOM 204 CE1 PHE A 14 -8.940 3.324 -2.058 1.00 0.00 C ATOM 205 CE2 PHE A 14 -9.139 3.986 0.267 1.00 0.00 C ATOM 206 CZ PHE A 14 -8.780 4.286 -1.053 1.00 0.00 C ATOM 0 H PHE A 14 -10.956 -2.014 0.111 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.713 -0.458 -1.945 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.441 0.365 -0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -10.278 0.211 0.985 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.583 1.321 -2.518 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.935 2.493 1.599 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.663 3.555 -3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.016 4.728 1.042 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.380 5.259 -1.296 1.00 0.00 H new ATOM 216 N GLY A 15 -7.835 -1.206 0.662 1.00 0.00 N ATOM 217 CA GLY A 15 -6.412 -1.232 1.104 1.00 0.00 C ATOM 218 C GLY A 15 -5.679 -2.359 0.376 1.00 0.00 C ATOM 219 O GLY A 15 -4.508 -2.597 0.590 1.00 0.00 O ATOM 0 H GLY A 15 -8.498 -1.634 1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.935 -0.275 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.356 -1.383 2.182 1.00 0.00 H new ATOM 223 N ASN A 16 -6.371 -3.060 -0.477 1.00 0.00 N ATOM 224 CA ASN A 16 -5.744 -4.177 -1.221 1.00 0.00 C ATOM 225 C ASN A 16 -5.266 -3.684 -2.591 1.00 0.00 C ATOM 226 O ASN A 16 -4.108 -3.805 -2.937 1.00 0.00 O ATOM 227 CB ASN A 16 -6.786 -5.278 -1.407 1.00 0.00 C ATOM 228 CG ASN A 16 -6.092 -6.582 -1.808 1.00 0.00 C ATOM 229 OD1 ASN A 16 -5.789 -6.791 -2.965 1.00 0.00 O ATOM 230 ND2 ASN A 16 -5.826 -7.473 -0.892 1.00 0.00 N ATOM 0 H ASN A 16 -7.356 -2.902 -0.690 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.887 -4.560 -0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.346 -5.422 -0.483 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.504 -4.987 -2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.363 -8.345 -1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.081 -7.297 0.080 1.00 0.00 H new ATOM 237 N THR A 17 -6.154 -3.136 -3.374 1.00 0.00 N ATOM 238 CA THR A 17 -5.770 -2.639 -4.725 1.00 0.00 C ATOM 239 C THR A 17 -4.692 -1.544 -4.596 1.00 0.00 C ATOM 240 O THR A 17 -3.676 -1.754 -3.966 1.00 0.00 O ATOM 241 CB THR A 17 -7.032 -2.110 -5.421 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.717 -1.700 -6.745 1.00 0.00 O ATOM 243 CG2 THR A 17 -7.608 -0.933 -4.629 1.00 0.00 C ATOM 0 H THR A 17 -7.137 -3.010 -3.133 1.00 0.00 H new ATOM 0 HA THR A 17 -5.345 -3.444 -5.325 1.00 0.00 H new ATOM 0 HB THR A 17 -7.777 -2.905 -5.465 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.526 -1.365 -7.185 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.503 -0.562 -5.128 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.864 -1.263 -3.622 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.867 -0.135 -4.572 1.00 0.00 H new ATOM 251 N LEU A 18 -4.901 -0.398 -5.206 1.00 0.00 N ATOM 252 CA LEU A 18 -3.909 0.724 -5.158 1.00 0.00 C ATOM 253 C LEU A 18 -3.001 0.638 -3.924 1.00 0.00 C ATOM 254 O LEU A 18 -1.818 0.855 -4.020 1.00 0.00 O ATOM 255 CB LEU A 18 -4.674 2.051 -5.137 1.00 0.00 C ATOM 256 CG LEU A 18 -3.729 3.195 -4.760 1.00 0.00 C ATOM 257 CD1 LEU A 18 -4.199 4.488 -5.428 1.00 0.00 C ATOM 258 CD2 LEU A 18 -3.734 3.377 -3.240 1.00 0.00 C ATOM 0 H LEU A 18 -5.740 -0.191 -5.748 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.271 0.655 -6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.116 2.241 -6.115 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.495 1.996 -4.422 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.720 2.959 -5.097 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.526 5.302 -5.159 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.199 4.359 -6.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.208 4.726 -5.091 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.062 4.191 -2.969 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.744 3.614 -2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.400 2.456 -2.762 1.00 0.00 H new ATOM 270 N GLU A 19 -3.533 0.340 -2.770 1.00 0.00 N ATOM 271 CA GLU A 19 -2.665 0.263 -1.553 1.00 0.00 C ATOM 272 C GLU A 19 -1.445 -0.618 -1.829 1.00 0.00 C ATOM 273 O GLU A 19 -0.325 -0.150 -1.854 1.00 0.00 O ATOM 274 CB GLU A 19 -3.462 -0.326 -0.389 1.00 0.00 C ATOM 275 CG GLU A 19 -3.378 0.617 0.812 1.00 0.00 C ATOM 276 CD GLU A 19 -3.939 -0.081 2.052 1.00 0.00 C ATOM 277 OE1 GLU A 19 -3.415 -1.124 2.409 1.00 0.00 O ATOM 278 OE2 GLU A 19 -4.883 0.438 2.624 1.00 0.00 O ATOM 0 H GLU A 19 -4.522 0.147 -2.614 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.329 1.268 -1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.502 -0.469 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.068 -1.307 -0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.343 0.911 0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.939 1.530 0.611 1.00 0.00 H new ATOM 285 N ASP A 20 -1.647 -1.889 -2.030 1.00 0.00 N ATOM 286 CA ASP A 20 -0.488 -2.790 -2.300 1.00 0.00 C ATOM 287 C ASP A 20 0.407 -2.150 -3.362 1.00 0.00 C ATOM 288 O ASP A 20 1.591 -2.412 -3.437 1.00 0.00 O ATOM 289 CB ASP A 20 -0.994 -4.141 -2.807 1.00 0.00 C ATOM 290 CG ASP A 20 -0.346 -5.266 -1.997 1.00 0.00 C ATOM 291 OD1 ASP A 20 -0.914 -5.645 -0.986 1.00 0.00 O ATOM 292 OD2 ASP A 20 0.708 -5.729 -2.402 1.00 0.00 O ATOM 0 H ASP A 20 -2.560 -2.344 -2.020 1.00 0.00 H new ATOM 0 HA ASP A 20 0.079 -2.941 -1.382 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.079 -4.192 -2.717 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.756 -4.257 -3.864 1.00 0.00 H new ATOM 297 N LYS A 21 -0.157 -1.307 -4.180 1.00 0.00 N ATOM 298 CA LYS A 21 0.646 -0.635 -5.243 1.00 0.00 C ATOM 299 C LYS A 21 1.545 0.423 -4.602 1.00 0.00 C ATOM 300 O LYS A 21 2.716 0.529 -4.906 1.00 0.00 O ATOM 301 CB LYS A 21 -0.299 0.031 -6.250 1.00 0.00 C ATOM 302 CG LYS A 21 0.483 0.419 -7.507 1.00 0.00 C ATOM 303 CD LYS A 21 -0.495 0.747 -8.636 1.00 0.00 C ATOM 304 CE LYS A 21 -0.073 2.050 -9.316 1.00 0.00 C ATOM 305 NZ LYS A 21 -0.738 3.200 -8.641 1.00 0.00 N ATOM 0 H LYS A 21 -1.144 -1.052 -4.159 1.00 0.00 H new ATOM 0 HA LYS A 21 1.263 -1.370 -5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.109 -0.650 -6.509 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.756 0.915 -5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.119 1.280 -7.301 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.140 -0.398 -7.806 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.513 -0.065 -9.363 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.506 0.843 -8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.010 2.163 -9.269 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.345 2.027 -10.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.451 4.087 -9.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.770 3.092 -8.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.457 3.225 -7.640 1.00 0.00 H new ATOM 319 N ALA A 22 1.001 1.195 -3.708 1.00 0.00 N ATOM 320 CA ALA A 22 1.805 2.241 -3.023 1.00 0.00 C ATOM 321 C ALA A 22 3.045 1.589 -2.425 1.00 0.00 C ATOM 322 O ALA A 22 4.147 2.086 -2.548 1.00 0.00 O ATOM 323 CB ALA A 22 0.962 2.872 -1.911 1.00 0.00 C ATOM 0 H ALA A 22 0.024 1.146 -3.419 1.00 0.00 H new ATOM 0 HA ALA A 22 2.103 3.015 -3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.545 3.641 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.068 3.321 -2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.672 2.104 -1.194 1.00 0.00 H new ATOM 329 N TRP A 23 2.874 0.464 -1.793 1.00 0.00 N ATOM 330 CA TRP A 23 4.018 -0.244 -1.204 1.00 0.00 C ATOM 331 C TRP A 23 4.894 -0.773 -2.337 1.00 0.00 C ATOM 332 O TRP A 23 6.102 -0.837 -2.231 1.00 0.00 O ATOM 333 CB TRP A 23 3.469 -1.398 -0.383 1.00 0.00 C ATOM 334 CG TRP A 23 3.629 -1.100 1.066 1.00 0.00 C ATOM 335 CD1 TRP A 23 2.704 -0.496 1.844 1.00 0.00 C ATOM 336 CD2 TRP A 23 4.766 -1.377 1.917 1.00 0.00 C ATOM 337 NE1 TRP A 23 3.207 -0.390 3.130 1.00 0.00 N ATOM 338 CE2 TRP A 23 4.480 -0.921 3.223 1.00 0.00 C ATOM 339 CE3 TRP A 23 6.006 -1.979 1.677 1.00 0.00 C ATOM 340 CZ2 TRP A 23 5.402 -1.060 4.262 1.00 0.00 C ATOM 341 CZ3 TRP A 23 6.941 -2.122 2.716 1.00 0.00 C ATOM 342 CH2 TRP A 23 6.638 -1.663 4.007 1.00 0.00 C ATOM 0 H TRP A 23 1.972 0.006 -1.663 1.00 0.00 H new ATOM 0 HA TRP A 23 4.614 0.413 -0.570 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.416 -1.556 -0.618 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.994 -2.319 -0.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.733 -0.153 1.517 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.701 0.028 3.911 1.00 0.00 H new ATOM 0 HE3 TRP A 23 6.246 -2.336 0.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.163 -0.705 5.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 7.896 -2.587 2.520 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.359 -1.775 4.803 1.00 0.00 H new ATOM 353 N GLU A 24 4.283 -1.139 -3.432 1.00 0.00 N ATOM 354 CA GLU A 24 5.059 -1.647 -4.589 1.00 0.00 C ATOM 355 C GLU A 24 5.943 -0.520 -5.119 1.00 0.00 C ATOM 356 O GLU A 24 6.961 -0.749 -5.740 1.00 0.00 O ATOM 357 CB GLU A 24 4.092 -2.094 -5.680 1.00 0.00 C ATOM 358 CG GLU A 24 4.875 -2.708 -6.842 1.00 0.00 C ATOM 359 CD GLU A 24 4.981 -1.691 -7.980 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.093 -0.512 -7.686 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.949 -2.108 -9.126 1.00 0.00 O ATOM 0 H GLU A 24 3.273 -1.106 -3.571 1.00 0.00 H new ATOM 0 HA GLU A 24 5.679 -2.491 -4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.387 -2.822 -5.279 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.507 -1.244 -6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.870 -3.002 -6.509 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.377 -3.612 -7.193 1.00 0.00 H new ATOM 368 N VAL A 25 5.553 0.701 -4.873 1.00 0.00 N ATOM 369 CA VAL A 25 6.352 1.857 -5.348 1.00 0.00 C ATOM 370 C VAL A 25 7.551 2.047 -4.423 1.00 0.00 C ATOM 371 O VAL A 25 8.563 2.600 -4.806 1.00 0.00 O ATOM 372 CB VAL A 25 5.463 3.102 -5.330 1.00 0.00 C ATOM 373 CG1 VAL A 25 6.328 4.361 -5.330 1.00 0.00 C ATOM 374 CG2 VAL A 25 4.566 3.104 -6.570 1.00 0.00 C ATOM 0 H VAL A 25 4.707 0.945 -4.358 1.00 0.00 H new ATOM 0 HA VAL A 25 6.713 1.685 -6.362 1.00 0.00 H new ATOM 0 HB VAL A 25 4.848 3.089 -4.430 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.687 5.243 -5.317 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.967 4.364 -4.447 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.948 4.376 -6.226 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.932 3.990 -6.559 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.185 3.112 -7.467 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.941 2.211 -6.569 1.00 0.00 H new ATOM 384 N ILE A 26 7.450 1.588 -3.210 1.00 0.00 N ATOM 385 CA ILE A 26 8.589 1.733 -2.271 1.00 0.00 C ATOM 386 C ILE A 26 9.783 0.965 -2.836 1.00 0.00 C ATOM 387 O ILE A 26 10.919 1.209 -2.484 1.00 0.00 O ATOM 388 CB ILE A 26 8.204 1.154 -0.915 1.00 0.00 C ATOM 389 CG1 ILE A 26 7.021 1.940 -0.356 1.00 0.00 C ATOM 390 CG2 ILE A 26 9.388 1.262 0.047 1.00 0.00 C ATOM 391 CD1 ILE A 26 6.365 1.136 0.766 1.00 0.00 C ATOM 0 H ILE A 26 6.628 1.119 -2.829 1.00 0.00 H new ATOM 0 HA ILE A 26 8.846 2.785 -2.150 1.00 0.00 H new ATOM 0 HB ILE A 26 7.930 0.105 -1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.357 2.906 0.022 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.297 2.141 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.109 0.847 1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.235 0.707 -0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.665 2.309 0.167 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.520 1.695 1.168 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.015 0.181 0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.092 0.958 1.559 1.00 0.00 H new ATOM 403 N ASN A 27 9.523 0.033 -3.711 1.00 0.00 N ATOM 404 CA ASN A 27 10.630 -0.766 -4.309 1.00 0.00 C ATOM 405 C ASN A 27 11.224 -0.019 -5.508 1.00 0.00 C ATOM 406 O ASN A 27 12.349 -0.257 -5.902 1.00 0.00 O ATOM 407 CB ASN A 27 10.087 -2.120 -4.771 1.00 0.00 C ATOM 408 CG ASN A 27 11.238 -2.977 -5.302 1.00 0.00 C ATOM 409 OD1 ASN A 27 12.382 -2.972 -4.675 1.00 0.00 O flip ATOM 410 ND2 ASN A 27 11.094 -3.658 -6.298 1.00 0.00 N flip ATOM 0 H ASN A 27 8.588 -0.211 -4.039 1.00 0.00 H new ATOM 0 HA ASN A 27 11.408 -0.918 -3.561 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.594 -2.628 -3.942 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.337 -1.977 -5.549 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.200 -3.662 -6.788 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.868 -4.226 -6.644 1.00 0.00 H new ATOM 417 N ARG A 28 10.483 0.886 -6.089 1.00 0.00 N ATOM 418 CA ARG A 28 11.012 1.649 -7.258 1.00 0.00 C ATOM 419 C ARG A 28 11.551 2.995 -6.782 1.00 0.00 C ATOM 420 O ARG A 28 12.044 3.793 -7.550 1.00 0.00 O ATOM 421 CB ARG A 28 9.889 1.887 -8.263 1.00 0.00 C ATOM 422 CG ARG A 28 8.869 2.877 -7.689 1.00 0.00 C ATOM 423 CD ARG A 28 8.585 3.977 -8.717 1.00 0.00 C ATOM 424 NE ARG A 28 9.844 4.706 -9.011 1.00 0.00 N ATOM 425 CZ ARG A 28 9.828 6.000 -9.183 1.00 0.00 C ATOM 426 NH1 ARG A 28 9.199 6.763 -8.332 1.00 0.00 N ATOM 427 NH2 ARG A 28 10.440 6.530 -10.207 1.00 0.00 N ATOM 0 H ARG A 28 9.534 1.130 -5.805 1.00 0.00 H new ATOM 0 HA ARG A 28 11.811 1.078 -7.731 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.300 2.276 -9.194 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.398 0.944 -8.501 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.946 2.357 -7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.252 3.316 -6.768 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.181 3.542 -9.631 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.833 4.666 -8.332 1.00 0.00 H new ATOM 0 HE ARG A 28 10.724 4.195 -9.079 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.720 6.348 -7.533 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.186 7.774 -8.466 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.931 5.933 -10.873 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.427 7.541 -10.341 1.00 0.00 H new ATOM 441 N ILE A 29 11.431 3.256 -5.519 1.00 0.00 N ATOM 442 CA ILE A 29 11.906 4.553 -4.966 1.00 0.00 C ATOM 443 C ILE A 29 12.995 4.293 -3.927 1.00 0.00 C ATOM 444 O ILE A 29 13.828 5.126 -3.636 1.00 0.00 O ATOM 445 CB ILE A 29 10.711 5.229 -4.285 1.00 0.00 C ATOM 446 CG1 ILE A 29 9.838 5.905 -5.344 1.00 0.00 C ATOM 447 CG2 ILE A 29 11.166 6.275 -3.253 1.00 0.00 C ATOM 448 CD1 ILE A 29 8.460 6.208 -4.752 1.00 0.00 C ATOM 0 H ILE A 29 11.020 2.622 -4.834 1.00 0.00 H new ATOM 0 HA ILE A 29 12.311 5.184 -5.757 1.00 0.00 H new ATOM 0 HB ILE A 29 10.142 4.462 -3.760 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.310 6.827 -5.685 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.737 5.257 -6.215 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.292 6.734 -2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.770 5.791 -2.486 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.758 7.043 -3.750 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.838 6.690 -5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.989 5.278 -4.433 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.570 6.872 -3.895 1.00 0.00 H new ATOM 460 N LYS A 30 12.957 3.146 -3.357 1.00 0.00 N ATOM 461 CA LYS A 30 13.939 2.780 -2.304 1.00 0.00 C ATOM 462 C LYS A 30 15.233 2.317 -2.952 1.00 0.00 C ATOM 463 O LYS A 30 16.290 2.875 -2.736 1.00 0.00 O ATOM 464 CB LYS A 30 13.370 1.648 -1.446 1.00 0.00 C ATOM 465 CG LYS A 30 12.273 2.201 -0.533 1.00 0.00 C ATOM 466 CD LYS A 30 12.907 3.058 0.565 1.00 0.00 C ATOM 467 CE LYS A 30 12.180 2.812 1.888 1.00 0.00 C ATOM 468 NZ LYS A 30 13.167 2.405 2.928 1.00 0.00 N ATOM 0 H LYS A 30 12.274 2.420 -3.573 1.00 0.00 H new ATOM 0 HA LYS A 30 14.137 3.650 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.965 0.862 -2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.162 1.197 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.568 2.797 -1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.707 1.382 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.964 2.813 0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.849 4.113 0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.657 3.715 2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.426 2.035 1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.674 2.237 3.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.647 1.532 2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.870 3.161 3.054 1.00 0.00 H new