USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= -1.78! X(o=-1.8!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 10.932 -0.951 0.880 1.00 0.00 N ATOM 113 CA TRP A 9 10.041 -0.078 0.062 1.00 0.00 C ATOM 114 C TRP A 9 8.887 -0.895 -0.583 1.00 0.00 C ATOM 115 O TRP A 9 7.774 -0.424 -0.600 1.00 0.00 O ATOM 116 CB TRP A 9 10.896 0.630 -1.035 1.00 0.00 C ATOM 117 CG TRP A 9 10.855 2.120 -0.858 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.546 2.811 0.073 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.081 3.097 -1.601 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.257 4.158 -0.068 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.360 4.381 -1.085 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.178 2.993 -2.667 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.766 5.524 -1.606 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.573 4.145 -3.198 1.00 0.00 C ATOM 125 CH2 TRP A 9 8.871 5.408 -2.665 1.00 0.00 C ATOM 0 HA TRP A 9 9.583 0.670 0.710 1.00 0.00 H new ATOM 0 HB2 TRP A 9 11.927 0.280 -0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.520 0.365 -2.023 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.214 2.384 0.807 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.660 4.894 0.512 1.00 0.00 H new ATOM 0 HE3 TRP A 9 8.946 2.024 -3.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.997 6.494 -1.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.877 4.058 -4.019 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.405 6.291 -3.077 1.00 0.00 H new ATOM 136 N PRO A 10 9.165 -2.065 -1.129 1.00 0.00 N ATOM 137 CA PRO A 10 8.111 -2.862 -1.794 1.00 0.00 C ATOM 138 C PRO A 10 6.875 -3.046 -0.894 1.00 0.00 C ATOM 139 O PRO A 10 5.759 -2.878 -1.348 1.00 0.00 O ATOM 140 CB PRO A 10 8.804 -4.207 -2.148 1.00 0.00 C ATOM 141 CG PRO A 10 10.336 -3.945 -2.041 1.00 0.00 C ATOM 142 CD PRO A 10 10.507 -2.697 -1.141 1.00 0.00 C ATOM 0 HA PRO A 10 7.718 -2.370 -2.684 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.495 -4.997 -1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.533 -4.532 -3.153 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.848 -4.806 -1.611 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.770 -3.775 -3.026 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.826 -2.973 -0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.262 -2.020 -1.540 1.00 0.00 H new ATOM 150 N TRP A 11 7.037 -3.379 0.365 1.00 0.00 N ATOM 151 CA TRP A 11 5.830 -3.550 1.232 1.00 0.00 C ATOM 152 C TRP A 11 5.211 -2.163 1.485 1.00 0.00 C ATOM 153 O TRP A 11 4.011 -2.009 1.553 1.00 0.00 O ATOM 154 CB TRP A 11 6.226 -4.244 2.563 1.00 0.00 C ATOM 155 CG TRP A 11 6.690 -3.233 3.556 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.974 -2.938 3.841 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.873 -2.363 4.376 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.994 -1.927 4.782 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.717 -1.544 5.149 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.486 -2.212 4.519 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.198 -0.599 6.036 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.966 -1.268 5.410 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.818 -0.462 6.166 1.00 0.00 C ATOM 0 H TRP A 11 7.935 -3.537 0.822 1.00 0.00 H new ATOM 0 HA TRP A 11 5.093 -4.184 0.739 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.373 -4.792 2.963 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.015 -4.973 2.380 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.841 -3.412 3.407 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.846 -1.514 5.160 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.816 -2.828 3.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.863 0.022 6.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.896 -1.162 5.514 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.408 0.266 6.850 1.00 0.00 H new ATOM 174 N LEU A 12 6.043 -1.163 1.637 1.00 0.00 N ATOM 175 CA LEU A 12 5.532 0.217 1.898 1.00 0.00 C ATOM 176 C LEU A 12 4.811 0.732 0.650 1.00 0.00 C ATOM 177 O LEU A 12 3.689 1.192 0.717 1.00 0.00 O ATOM 178 CB LEU A 12 6.716 1.142 2.240 1.00 0.00 C ATOM 179 CG LEU A 12 6.223 2.547 2.700 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.795 2.525 4.180 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.358 3.570 2.533 1.00 0.00 C ATOM 0 H LEU A 12 7.059 -1.244 1.591 1.00 0.00 H new ATOM 0 HA LEU A 12 4.835 0.202 2.736 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.318 0.689 3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.361 1.248 1.368 1.00 0.00 H new ATOM 0 HG LEU A 12 5.366 2.823 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.455 3.518 4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.984 1.809 4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.643 2.232 4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.013 4.552 2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.212 3.269 3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.656 3.615 1.485 1.00 0.00 H new ATOM 193 N CYS A 13 5.441 0.649 -0.495 1.00 0.00 N ATOM 194 CA CYS A 13 4.783 1.120 -1.749 1.00 0.00 C ATOM 195 C CYS A 13 3.424 0.438 -1.864 1.00 0.00 C ATOM 196 O CYS A 13 2.428 1.052 -2.193 1.00 0.00 O ATOM 197 CB CYS A 13 5.648 0.750 -2.955 1.00 0.00 C ATOM 198 SG CYS A 13 4.855 1.340 -4.471 1.00 0.00 S ATOM 0 H CYS A 13 6.383 0.275 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 13 4.659 2.203 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.639 1.193 -2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.784 -0.330 -3.000 1.00 0.00 H new ATOM 0 HG CYS A 13 5.591 1.027 -5.496 1.00 0.00 H new ATOM 204 N ALA A 14 3.377 -0.828 -1.559 1.00 0.00 N ATOM 205 CA ALA A 14 2.083 -1.552 -1.609 1.00 0.00 C ATOM 206 C ALA A 14 1.184 -0.991 -0.508 1.00 0.00 C ATOM 207 O ALA A 14 0.011 -0.787 -0.698 1.00 0.00 O ATOM 208 CB ALA A 14 2.320 -3.045 -1.367 1.00 0.00 C ATOM 0 H ALA A 14 4.180 -1.390 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 14 1.614 -1.424 -2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.368 -3.575 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.984 -3.437 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.776 -3.187 -0.387 1.00 0.00 H new ATOM 214 N ALA A 15 1.738 -0.739 0.645 1.00 0.00 N ATOM 215 CA ALA A 15 0.926 -0.190 1.766 1.00 0.00 C ATOM 216 C ALA A 15 0.320 1.155 1.350 1.00 0.00 C ATOM 217 O ALA A 15 -0.734 1.543 1.813 1.00 0.00 O ATOM 218 CB ALA A 15 1.825 0.004 2.994 1.00 0.00 C ATOM 0 H ALA A 15 2.724 -0.891 0.860 1.00 0.00 H new ATOM 0 HA ALA A 15 0.122 -0.884 2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.235 0.406 3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.252 -0.955 3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.628 0.699 2.751 1.00 0.00 H new ATOM 224 N ALA A 16 0.987 1.872 0.486 1.00 0.00 N ATOM 225 CA ALA A 16 0.465 3.199 0.042 1.00 0.00 C ATOM 226 C ALA A 16 -0.736 3.010 -0.888 1.00 0.00 C ATOM 227 O ALA A 16 -1.800 3.552 -0.657 1.00 0.00 O ATOM 228 CB ALA A 16 1.569 3.952 -0.704 1.00 0.00 C ATOM 0 H ALA A 16 1.875 1.595 0.066 1.00 0.00 H new ATOM 0 HA ALA A 16 0.151 3.769 0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.192 4.921 -1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.422 4.099 -0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.881 3.373 -1.573 1.00 0.00 H new ATOM 234 N GLN A 17 -0.580 2.251 -1.939 1.00 0.00 N ATOM 235 CA GLN A 17 -1.721 2.039 -2.877 1.00 0.00 C ATOM 236 C GLN A 17 -2.811 1.242 -2.168 1.00 0.00 C ATOM 237 O GLN A 17 -3.977 1.568 -2.240 1.00 0.00 O ATOM 238 CB GLN A 17 -1.239 1.268 -4.107 1.00 0.00 C ATOM 239 CG GLN A 17 -0.140 2.065 -4.812 1.00 0.00 C ATOM 240 CD GLN A 17 0.376 1.272 -6.013 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.310 1.732 -7.135 1.00 0.00 O ATOM 242 NE2 GLN A 17 0.892 0.088 -5.824 1.00 0.00 N ATOM 0 H GLN A 17 0.284 1.770 -2.188 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.119 3.003 -3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.860 0.290 -3.811 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.071 1.094 -4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.529 3.029 -5.140 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.677 2.269 -4.120 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.948 -0.299 -4.882 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.239 -0.450 -6.618 1.00 0.00 H new ATOM 251 N VAL A 18 -2.440 0.206 -1.469 1.00 0.00 N ATOM 252 CA VAL A 18 -3.451 -0.610 -0.737 1.00 0.00 C ATOM 253 C VAL A 18 -4.267 0.320 0.173 1.00 0.00 C ATOM 254 O VAL A 18 -5.431 0.087 0.433 1.00 0.00 O ATOM 255 CB VAL A 18 -2.721 -1.695 0.089 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.694 -2.373 1.074 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.140 -2.755 -0.865 1.00 0.00 C ATOM 0 H VAL A 18 -1.476 -0.113 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.129 -1.104 -1.433 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.919 -1.224 0.657 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.162 -3.133 1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.102 -1.626 1.755 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.507 -2.840 0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.625 -3.522 -0.287 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.948 -3.213 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.436 -2.282 -1.549 1.00 0.00 H new ATOM 267 N ALA A 19 -3.665 1.381 0.645 1.00 0.00 N ATOM 268 CA ALA A 19 -4.405 2.333 1.521 1.00 0.00 C ATOM 269 C ALA A 19 -5.403 3.126 0.673 1.00 0.00 C ATOM 270 O ALA A 19 -6.508 3.402 1.097 1.00 0.00 O ATOM 271 CB ALA A 19 -3.414 3.297 2.180 1.00 0.00 C ATOM 0 H ALA A 19 -2.693 1.628 0.461 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.939 1.780 2.294 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.955 3.993 2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.701 2.732 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.880 3.853 1.409 1.00 0.00 H new ATOM 277 N ALA A 20 -5.024 3.497 -0.525 1.00 0.00 N ATOM 278 CA ALA A 20 -5.956 4.273 -1.396 1.00 0.00 C ATOM 279 C ALA A 20 -7.058 3.347 -1.917 1.00 0.00 C ATOM 280 O ALA A 20 -8.232 3.640 -1.810 1.00 0.00 O ATOM 281 CB ALA A 20 -5.180 4.853 -2.581 1.00 0.00 C ATOM 0 H ALA A 20 -4.112 3.296 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.403 5.083 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.859 5.420 -3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.393 5.511 -2.213 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.735 4.041 -3.157 1.00 0.00 H new ATOM 287 N LEU A 21 -6.686 2.230 -2.480 1.00 0.00 N ATOM 288 CA LEU A 21 -7.704 1.281 -3.008 1.00 0.00 C ATOM 289 C LEU A 21 -8.621 0.847 -1.853 1.00 0.00 C ATOM 290 O LEU A 21 -9.825 0.915 -1.945 1.00 0.00 O ATOM 291 CB LEU A 21 -6.971 0.060 -3.623 1.00 0.00 C ATOM 292 CG LEU A 21 -7.777 -0.544 -4.787 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.029 -1.761 -5.341 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.168 -0.973 -4.299 1.00 0.00 C ATOM 0 H LEU A 21 -5.717 1.934 -2.597 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.313 1.751 -3.780 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.986 0.364 -3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.813 -0.697 -2.855 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.893 0.205 -5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.596 -2.192 -6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.047 -1.453 -5.698 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.911 -2.505 -4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.730 -1.399 -5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.063 -1.719 -3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.700 -0.106 -3.908 1.00 0.00 H new ATOM 306 N ALA A 22 -8.054 0.409 -0.764 1.00 0.00 N ATOM 307 CA ALA A 22 -8.889 -0.021 0.392 1.00 0.00 C ATOM 308 C ALA A 22 -9.799 1.130 0.836 1.00 0.00 C ATOM 309 O ALA A 22 -10.919 0.919 1.253 1.00 0.00 O ATOM 310 CB ALA A 22 -7.978 -0.425 1.553 1.00 0.00 C ATOM 0 H ALA A 22 -7.047 0.330 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.505 -0.870 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.587 -0.740 2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.335 -1.248 1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.362 0.425 1.845 1.00 0.00 H new ATOM 316 N ALA A 23 -9.326 2.347 0.756 1.00 0.00 N ATOM 317 CA ALA A 23 -10.168 3.506 1.183 1.00 0.00 C ATOM 318 C ALA A 23 -11.338 3.687 0.211 1.00 0.00 C ATOM 319 O ALA A 23 -12.484 3.739 0.606 1.00 0.00 O ATOM 320 CB ALA A 23 -9.317 4.777 1.197 1.00 0.00 C ATOM 0 H ALA A 23 -8.396 2.589 0.415 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.558 3.315 2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.931 5.622 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.489 4.653 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.924 4.963 0.197 1.00 0.00 H new ATOM 326 N TRP A 24 -11.059 3.783 -1.058 1.00 0.00 N ATOM 327 CA TRP A 24 -12.148 3.955 -2.054 1.00 0.00 C ATOM 328 C TRP A 24 -13.072 2.740 -1.995 1.00 0.00 C ATOM 329 O TRP A 24 -14.274 2.851 -1.861 1.00 0.00 O ATOM 330 CB TRP A 24 -11.514 4.052 -3.442 1.00 0.00 C ATOM 331 CG TRP A 24 -12.581 4.204 -4.468 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.087 5.373 -4.861 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.277 3.178 -5.217 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.050 5.149 -5.828 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.204 3.800 -6.082 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.186 1.785 -5.230 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.017 3.057 -6.938 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.000 1.026 -6.086 1.00 0.00 C ATOM 339 CH2 TRP A 24 -14.914 1.662 -6.941 1.00 0.00 C ATOM 0 H TRP A 24 -10.117 3.749 -1.449 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.725 4.856 -1.843 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.832 4.901 -3.483 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.923 3.159 -3.646 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.792 6.341 -4.484 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.579 5.886 -6.294 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.484 1.288 -4.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.719 3.554 -7.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.923 -0.051 -6.087 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.537 1.075 -7.600 1.00 0.00 H new ATOM 350 N LEU A 25 -12.495 1.584 -2.099 1.00 0.00 N ATOM 351 CA LEU A 25 -13.277 0.317 -2.060 1.00 0.00 C ATOM 352 C LEU A 25 -14.156 0.289 -0.807 1.00 0.00 C ATOM 353 O LEU A 25 -15.216 -0.304 -0.798 1.00 0.00 O ATOM 354 CB LEU A 25 -12.281 -0.855 -2.047 1.00 0.00 C ATOM 355 CG LEU A 25 -13.009 -2.225 -1.821 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.394 -3.308 -2.721 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.866 -2.682 -0.356 1.00 0.00 C ATOM 0 H LEU A 25 -11.489 1.456 -2.212 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.928 0.240 -2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.737 -0.882 -2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.544 -0.699 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.062 -2.085 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.908 -4.255 -2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.500 -3.016 -3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.337 -3.423 -2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.378 -3.635 -0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.810 -2.800 -0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.309 -1.935 0.303 1.00 0.00 H new ATOM 369 N LEU A 26 -13.734 0.933 0.248 1.00 0.00 N ATOM 370 CA LEU A 26 -14.560 0.945 1.489 1.00 0.00 C ATOM 371 C LEU A 26 -15.927 1.557 1.165 1.00 0.00 C ATOM 372 O LEU A 26 -16.910 1.302 1.832 1.00 0.00 O ATOM 373 CB LEU A 26 -13.852 1.785 2.572 1.00 0.00 C ATOM 374 CG LEU A 26 -14.523 1.578 3.963 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.001 0.297 4.642 1.00 0.00 C ATOM 376 CD2 LEU A 26 -14.209 2.776 4.874 1.00 0.00 C ATOM 0 H LEU A 26 -12.856 1.449 0.304 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.691 -0.071 1.860 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.800 1.504 2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.887 2.840 2.300 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.598 1.489 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.485 0.176 5.611 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.225 -0.565 4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.923 0.373 4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.680 2.627 5.846 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.130 2.862 5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.594 3.689 4.420 1.00 0.00 H new ATOM 388 N GLY A 27 -15.993 2.360 0.136 1.00 0.00 N ATOM 389 CA GLY A 27 -17.292 2.987 -0.237 1.00 0.00 C ATOM 390 C GLY A 27 -18.250 1.907 -0.739 1.00 0.00 C ATOM 391 O GLY A 27 -19.420 1.899 -0.411 1.00 0.00 O ATOM 0 H GLY A 27 -15.204 2.608 -0.461 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.722 3.499 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.137 3.739 -1.010 1.00 0.00 H new ATOM 395 N ARG A 28 -17.761 0.992 -1.530 1.00 0.00 N ATOM 396 CA ARG A 28 -18.641 -0.091 -2.049 1.00 0.00 C ATOM 397 C ARG A 28 -19.151 -0.937 -0.882 1.00 0.00 C ATOM 398 O ARG A 28 -19.855 -0.459 -0.021 1.00 0.00 O ATOM 399 CB ARG A 28 -17.848 -0.980 -3.013 1.00 0.00 C ATOM 400 CG ARG A 28 -17.408 -0.174 -4.243 1.00 0.00 C ATOM 401 CD ARG A 28 -16.874 -1.132 -5.324 1.00 0.00 C ATOM 402 NE ARG A 28 -16.066 -2.211 -4.677 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.391 -3.077 -5.401 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.431 -3.034 -6.708 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.678 -4.003 -4.813 1.00 0.00 N ATOM 0 H ARG A 28 -16.790 0.948 -1.839 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.486 0.352 -2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.974 -1.388 -2.506 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.460 -1.826 -3.325 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.248 0.400 -4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.635 0.542 -3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.703 -1.568 -5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.262 -0.584 -6.041 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.038 -2.276 -3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.991 -2.322 -7.178 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.902 -3.712 -7.257 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.646 -4.052 -3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.154 -4.675 -5.373 1.00 0.00 H new ATOM 419 N ARG A 29 -18.795 -2.192 -0.866 1.00 0.00 N ATOM 420 CA ARG A 29 -19.240 -3.116 0.215 1.00 0.00 C ATOM 421 C ARG A 29 -20.761 -3.261 0.155 1.00 0.00 C ATOM 422 O ARG A 29 -21.430 -3.355 1.165 1.00 0.00 O ATOM 423 CB ARG A 29 -18.800 -2.597 1.595 1.00 0.00 C ATOM 424 CG ARG A 29 -17.323 -2.168 1.551 1.00 0.00 C ATOM 425 CD ARG A 29 -16.432 -3.321 1.042 1.00 0.00 C ATOM 426 NE ARG A 29 -16.495 -3.388 -0.451 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.886 -4.346 -1.110 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.193 -5.262 -0.482 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.968 -4.383 -2.411 1.00 0.00 N ATOM 0 H ARG A 29 -18.201 -2.625 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.776 -4.091 0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.423 -1.753 1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.939 -3.375 2.346 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.211 -1.301 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.998 -1.864 2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.402 -3.167 1.365 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.763 -4.266 1.472 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.019 -2.679 -0.964 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.120 -5.238 0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.726 -5.999 -1.010 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.502 -3.671 -2.909 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.498 -5.124 -2.931 1.00 0.00 H new ATOM 443 N ASN A 30 -21.301 -3.295 -1.043 1.00 0.00 N ATOM 444 CA ASN A 30 -22.783 -3.452 -1.237 1.00 0.00 C ATOM 445 C ASN A 30 -23.018 -4.544 -2.282 1.00 0.00 C ATOM 446 O ASN A 30 -24.020 -4.556 -2.971 1.00 0.00 O ATOM 447 CB ASN A 30 -23.382 -2.130 -1.741 1.00 0.00 C ATOM 448 CG ASN A 30 -23.382 -1.098 -0.612 1.00 0.00 C ATOM 449 OD1 ASN A 30 -24.405 -0.841 -0.007 1.00 0.00 O ATOM 450 ND2 ASN A 30 -22.273 -0.491 -0.302 1.00 0.00 N ATOM 0 H ASN A 30 -20.769 -3.219 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.257 -3.721 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.804 -1.757 -2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.399 -2.293 -2.097 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -22.262 0.200 0.448 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -21.415 -0.706 -0.809 1.00 0.00 H new ATOM 457 N LEU A 31 -22.098 -5.463 -2.404 1.00 0.00 N ATOM 458 CA LEU A 31 -22.256 -6.559 -3.404 1.00 0.00 C ATOM 459 C LEU A 31 -23.317 -7.549 -2.907 1.00 0.00 C ATOM 460 O LEU A 31 -23.331 -7.919 -1.750 1.00 0.00 O ATOM 461 CB LEU A 31 -20.905 -7.282 -3.593 1.00 0.00 C ATOM 462 CG LEU A 31 -19.755 -6.261 -3.656 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.450 -6.995 -3.988 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.034 -5.201 -4.738 1.00 0.00 C ATOM 0 H LEU A 31 -21.241 -5.502 -1.852 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.573 -6.143 -4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.739 -7.977 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -20.926 -7.873 -4.509 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.670 -5.762 -2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -17.631 -6.278 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.242 -7.734 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -18.549 -7.495 -4.951 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -19.211 -4.487 -4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -20.129 -5.688 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -20.960 -4.677 -4.503 1.00 0.00 H new