USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=2 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=-0.00312 X(o=-0.0031,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -2.7 F(o=-4.1!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 10.865 -1.672 1.322 1.00 0.00 N ATOM 113 CA TRP A 9 10.157 -0.641 0.502 1.00 0.00 C ATOM 114 C TRP A 9 8.954 -1.266 -0.255 1.00 0.00 C ATOM 115 O TRP A 9 7.908 -0.655 -0.307 1.00 0.00 O ATOM 116 CB TRP A 9 11.174 -0.013 -0.503 1.00 0.00 C ATOM 117 CG TRP A 9 11.270 1.472 -0.305 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.997 2.076 0.658 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.624 2.534 -1.058 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.847 3.447 0.534 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.013 3.776 -0.507 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.752 2.543 -2.157 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.556 4.982 -1.023 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.287 3.759 -2.682 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.691 4.976 -2.114 1.00 0.00 C ATOM 0 HA TRP A 9 9.763 0.135 1.158 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.155 -0.467 -0.366 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.863 -0.229 -1.525 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.597 1.573 1.402 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.300 4.129 1.142 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.437 1.610 -2.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.869 5.917 -0.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.615 3.757 -3.527 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.331 5.909 -2.523 1.00 0.00 H new ATOM 136 N PRO A 10 9.125 -2.435 -0.855 1.00 0.00 N ATOM 137 CA PRO A 10 8.029 -3.059 -1.627 1.00 0.00 C ATOM 138 C PRO A 10 6.738 -3.160 -0.796 1.00 0.00 C ATOM 139 O PRO A 10 5.663 -2.894 -1.299 1.00 0.00 O ATOM 140 CB PRO A 10 8.586 -4.449 -2.044 1.00 0.00 C ATOM 141 CG PRO A 10 10.127 -4.381 -1.828 1.00 0.00 C ATOM 142 CD PRO A 10 10.379 -3.229 -0.826 1.00 0.00 C ATOM 0 HA PRO A 10 7.743 -2.469 -2.498 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.143 -5.243 -1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.348 -4.668 -3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.506 -5.325 -1.437 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.643 -4.196 -2.770 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.585 -3.610 0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.238 -2.626 -1.121 1.00 0.00 H new ATOM 150 N TRP A 11 6.814 -3.527 0.462 1.00 0.00 N ATOM 151 CA TRP A 11 5.561 -3.614 1.268 1.00 0.00 C ATOM 152 C TRP A 11 5.049 -2.183 1.517 1.00 0.00 C ATOM 153 O TRP A 11 3.866 -1.939 1.592 1.00 0.00 O ATOM 154 CB TRP A 11 5.839 -4.350 2.606 1.00 0.00 C ATOM 155 CG TRP A 11 6.333 -3.387 3.633 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.619 -3.194 3.980 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.546 -2.463 4.423 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.672 -2.196 4.934 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.413 -1.717 5.245 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.170 -2.206 4.503 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.926 -0.742 6.116 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.682 -1.231 5.379 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.559 -0.500 6.184 1.00 0.00 C ATOM 0 H TRP A 11 7.674 -3.765 0.956 1.00 0.00 H new ATOM 0 HA TRP A 11 4.801 -4.183 0.732 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.928 -4.833 2.959 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.577 -5.136 2.450 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.467 -3.729 3.580 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.535 -1.854 5.357 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.483 -2.764 3.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.608 -0.178 6.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.620 -1.042 5.433 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.176 0.252 6.858 1.00 0.00 H new ATOM 174 N LEU A 12 5.957 -1.247 1.656 1.00 0.00 N ATOM 175 CA LEU A 12 5.555 0.170 1.913 1.00 0.00 C ATOM 176 C LEU A 12 4.924 0.751 0.647 1.00 0.00 C ATOM 177 O LEU A 12 3.845 1.307 0.683 1.00 0.00 O ATOM 178 CB LEU A 12 6.799 0.984 2.308 1.00 0.00 C ATOM 179 CG LEU A 12 6.425 2.441 2.669 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.560 2.495 3.951 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.718 3.243 2.883 1.00 0.00 C ATOM 0 H LEU A 12 6.963 -1.405 1.602 1.00 0.00 H new ATOM 0 HA LEU A 12 4.829 0.212 2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.291 0.511 3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.514 0.983 1.485 1.00 0.00 H new ATOM 0 HG LEU A 12 5.842 2.869 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.313 3.532 4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.642 1.929 3.794 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.115 2.062 4.783 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.469 4.273 3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.293 2.797 3.694 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.310 3.229 1.968 1.00 0.00 H new ATOM 193 N CYS A 13 5.578 0.619 -0.479 1.00 0.00 N ATOM 194 CA CYS A 13 4.995 1.157 -1.744 1.00 0.00 C ATOM 195 C CYS A 13 3.602 0.556 -1.926 1.00 0.00 C ATOM 196 O CYS A 13 2.658 1.231 -2.291 1.00 0.00 O ATOM 197 CB CYS A 13 5.883 0.768 -2.929 1.00 0.00 C ATOM 198 SG CYS A 13 5.219 1.498 -4.445 1.00 0.00 S ATOM 0 H CYS A 13 6.486 0.164 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 13 4.932 2.244 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.903 1.115 -2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.927 -0.317 -3.024 1.00 0.00 H new ATOM 0 HG CYS A 13 5.974 1.170 -5.451 1.00 0.00 H new ATOM 204 N ALA A 14 3.467 -0.710 -1.641 1.00 0.00 N ATOM 205 CA ALA A 14 2.139 -1.362 -1.761 1.00 0.00 C ATOM 206 C ALA A 14 1.232 -0.806 -0.664 1.00 0.00 C ATOM 207 O ALA A 14 0.064 -0.582 -0.868 1.00 0.00 O ATOM 208 CB ALA A 14 2.293 -2.875 -1.579 1.00 0.00 C ATOM 0 H ALA A 14 4.223 -1.320 -1.330 1.00 0.00 H new ATOM 0 HA ALA A 14 1.709 -1.164 -2.743 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.317 -3.353 -1.667 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.960 -3.268 -2.346 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.711 -3.082 -0.594 1.00 0.00 H new ATOM 214 N ALA A 15 1.769 -0.580 0.500 1.00 0.00 N ATOM 215 CA ALA A 15 0.945 -0.035 1.616 1.00 0.00 C ATOM 216 C ALA A 15 0.351 1.313 1.199 1.00 0.00 C ATOM 217 O ALA A 15 -0.706 1.705 1.654 1.00 0.00 O ATOM 218 CB ALA A 15 1.826 0.147 2.858 1.00 0.00 C ATOM 0 H ALA A 15 2.748 -0.750 0.729 1.00 0.00 H new ATOM 0 HA ALA A 15 0.136 -0.728 1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.225 0.546 3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.245 -0.816 3.151 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.636 0.841 2.631 1.00 0.00 H new ATOM 224 N ALA A 16 1.031 2.029 0.346 1.00 0.00 N ATOM 225 CA ALA A 16 0.521 3.362 -0.097 1.00 0.00 C ATOM 226 C ALA A 16 -0.685 3.185 -1.026 1.00 0.00 C ATOM 227 O ALA A 16 -1.741 3.738 -0.793 1.00 0.00 O ATOM 228 CB ALA A 16 1.633 4.103 -0.843 1.00 0.00 C ATOM 0 H ALA A 16 1.921 1.749 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 16 0.213 3.936 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.267 5.077 -1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.487 4.240 -0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.938 3.521 -1.712 1.00 0.00 H new ATOM 234 N GLN A 17 -0.541 2.424 -2.079 1.00 0.00 N ATOM 235 CA GLN A 17 -1.688 2.227 -3.015 1.00 0.00 C ATOM 236 C GLN A 17 -2.777 1.418 -2.314 1.00 0.00 C ATOM 237 O GLN A 17 -3.945 1.742 -2.379 1.00 0.00 O ATOM 238 CB GLN A 17 -1.213 1.476 -4.259 1.00 0.00 C ATOM 239 CG GLN A 17 -0.116 2.284 -4.956 1.00 0.00 C ATOM 240 CD GLN A 17 0.446 1.480 -6.129 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.342 1.890 -7.268 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.039 0.341 -5.898 1.00 0.00 N ATOM 0 H GLN A 17 0.316 1.932 -2.331 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.087 3.197 -3.312 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.834 0.493 -3.980 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.048 1.314 -4.940 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.519 3.232 -5.312 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.680 2.521 -4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.127 -0.004 -4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.415 -0.205 -6.673 1.00 0.00 H new ATOM 251 N VAL A 18 -2.400 0.374 -1.632 1.00 0.00 N ATOM 252 CA VAL A 18 -3.404 -0.458 -0.906 1.00 0.00 C ATOM 253 C VAL A 18 -4.222 0.455 0.018 1.00 0.00 C ATOM 254 O VAL A 18 -5.383 0.212 0.280 1.00 0.00 O ATOM 255 CB VAL A 18 -2.663 -1.546 -0.096 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.630 -2.251 0.875 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.067 -2.584 -1.065 1.00 0.00 C ATOM 0 H VAL A 18 -1.434 0.058 -1.545 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.081 -0.948 -1.605 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.868 -1.074 0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.090 -3.014 1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.049 -1.520 1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.436 -2.719 0.310 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.543 -3.353 -0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.868 -3.043 -1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.367 -2.092 -1.740 1.00 0.00 H new ATOM 267 N ALA A 19 -3.624 1.513 0.501 1.00 0.00 N ATOM 268 CA ALA A 19 -4.365 2.450 1.391 1.00 0.00 C ATOM 269 C ALA A 19 -5.374 3.240 0.554 1.00 0.00 C ATOM 270 O ALA A 19 -6.460 3.549 1.002 1.00 0.00 O ATOM 271 CB ALA A 19 -3.380 3.417 2.051 1.00 0.00 C ATOM 0 H ALA A 19 -2.654 1.767 0.316 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.888 1.887 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.923 4.102 2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.657 2.854 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.857 3.985 1.282 1.00 0.00 H new ATOM 277 N ALA A 20 -5.022 3.573 -0.664 1.00 0.00 N ATOM 278 CA ALA A 20 -5.962 4.344 -1.532 1.00 0.00 C ATOM 279 C ALA A 20 -7.072 3.417 -2.035 1.00 0.00 C ATOM 280 O ALA A 20 -8.244 3.718 -1.920 1.00 0.00 O ATOM 281 CB ALA A 20 -5.196 4.913 -2.728 1.00 0.00 C ATOM 0 H ALA A 20 -4.125 3.344 -1.093 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.402 5.159 -0.957 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.880 5.476 -3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.404 5.573 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.758 4.096 -3.301 1.00 0.00 H new ATOM 287 N LEU A 21 -6.711 2.294 -2.592 1.00 0.00 N ATOM 288 CA LEU A 21 -7.742 1.347 -3.105 1.00 0.00 C ATOM 289 C LEU A 21 -8.633 0.900 -1.935 1.00 0.00 C ATOM 290 O LEU A 21 -9.840 0.975 -1.996 1.00 0.00 O ATOM 291 CB LEU A 21 -7.022 0.134 -3.747 1.00 0.00 C ATOM 292 CG LEU A 21 -7.876 -0.492 -4.865 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.162 -1.737 -5.403 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.259 -0.884 -4.322 1.00 0.00 C ATOM 0 H LEU A 21 -5.745 1.990 -2.714 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.370 1.824 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.062 0.451 -4.154 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.813 -0.615 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.008 0.235 -5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.761 -2.186 -6.195 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.187 -1.454 -5.801 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.029 -2.458 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.853 -1.325 -5.123 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.141 -1.608 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.765 0.003 -3.942 1.00 0.00 H new ATOM 306 N ALA A 22 -8.040 0.441 -0.868 1.00 0.00 N ATOM 307 CA ALA A 22 -8.846 -0.006 0.303 1.00 0.00 C ATOM 308 C ALA A 22 -9.767 1.128 0.769 1.00 0.00 C ATOM 309 O ALA A 22 -10.868 0.893 1.223 1.00 0.00 O ATOM 310 CB ALA A 22 -7.908 -0.399 1.445 1.00 0.00 C ATOM 0 H ALA A 22 -7.030 0.356 -0.756 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.453 -0.864 0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.496 -0.726 2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.258 -1.211 1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.300 0.460 1.729 1.00 0.00 H new ATOM 316 N ALA A 23 -9.325 2.354 0.667 1.00 0.00 N ATOM 317 CA ALA A 23 -10.179 3.495 1.112 1.00 0.00 C ATOM 318 C ALA A 23 -11.381 3.641 0.174 1.00 0.00 C ATOM 319 O ALA A 23 -12.517 3.658 0.603 1.00 0.00 O ATOM 320 CB ALA A 23 -9.357 4.786 1.089 1.00 0.00 C ATOM 0 H ALA A 23 -8.411 2.614 0.296 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.534 3.304 2.125 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.980 5.620 1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.505 4.687 1.761 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.001 4.972 0.076 1.00 0.00 H new ATOM 326 N TRP A 24 -11.139 3.737 -1.104 1.00 0.00 N ATOM 327 CA TRP A 24 -12.258 3.871 -2.073 1.00 0.00 C ATOM 328 C TRP A 24 -13.164 2.647 -1.951 1.00 0.00 C ATOM 329 O TRP A 24 -14.365 2.748 -1.791 1.00 0.00 O ATOM 330 CB TRP A 24 -11.669 3.936 -3.481 1.00 0.00 C ATOM 331 CG TRP A 24 -12.767 4.049 -4.477 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.292 5.203 -4.892 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.478 2.997 -5.173 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.284 4.942 -5.821 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.436 3.586 -6.027 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.377 1.605 -5.144 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.270 2.811 -6.832 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.212 0.814 -5.949 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.158 1.417 -6.795 1.00 0.00 C ATOM 0 H TRP A 24 -10.207 3.728 -1.519 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.837 4.772 -1.871 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.998 4.791 -3.566 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.075 3.044 -3.679 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.991 6.184 -4.557 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.833 5.660 -6.293 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.651 1.133 -4.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.996 3.283 -7.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.127 -0.262 -5.918 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.797 0.806 -7.415 1.00 0.00 H new ATOM 350 N LEU A 25 -12.574 1.496 -2.025 1.00 0.00 N ATOM 351 CA LEU A 25 -13.338 0.223 -1.919 1.00 0.00 C ATOM 352 C LEU A 25 -14.185 0.239 -0.644 1.00 0.00 C ATOM 353 O LEU A 25 -15.237 -0.365 -0.578 1.00 0.00 O ATOM 354 CB LEU A 25 -12.330 -0.936 -1.882 1.00 0.00 C ATOM 355 CG LEU A 25 -13.042 -2.307 -1.613 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.420 -3.407 -2.487 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.885 -2.723 -0.137 1.00 0.00 C ATOM 0 H LEU A 25 -11.570 1.377 -2.158 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.006 0.102 -2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.793 -0.983 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.589 -0.751 -1.104 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.098 -2.184 -1.852 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.922 -4.354 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.536 -3.145 -3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.360 -3.503 -2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.386 -3.677 0.028 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.826 -2.824 0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.331 -1.963 0.505 1.00 0.00 H new ATOM 369 N LEU A 26 -13.738 0.935 0.367 1.00 0.00 N ATOM 370 CA LEU A 26 -14.524 1.000 1.633 1.00 0.00 C ATOM 371 C LEU A 26 -15.908 1.591 1.317 1.00 0.00 C ATOM 372 O LEU A 26 -16.874 1.364 2.018 1.00 0.00 O ATOM 373 CB LEU A 26 -13.761 1.895 2.649 1.00 0.00 C ATOM 374 CG LEU A 26 -13.941 1.387 4.095 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.197 2.326 5.050 1.00 0.00 C ATOM 376 CD2 LEU A 26 -15.436 1.343 4.467 1.00 0.00 C ATOM 0 H LEU A 26 -12.864 1.461 0.371 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.652 0.008 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.701 1.911 2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.122 2.921 2.575 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.535 0.379 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.319 1.974 6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.137 2.340 4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.605 3.333 4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.546 0.983 5.490 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.860 2.344 4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -15.960 0.671 3.787 1.00 0.00 H new ATOM 388 N GLY A 27 -16.003 2.355 0.262 1.00 0.00 N ATOM 389 CA GLY A 27 -17.312 2.967 -0.103 1.00 0.00 C ATOM 390 C GLY A 27 -18.283 1.880 -0.567 1.00 0.00 C ATOM 391 O GLY A 27 -19.455 1.904 -0.247 1.00 0.00 O ATOM 0 H GLY A 27 -15.229 2.582 -0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.728 3.496 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.171 3.703 -0.894 1.00 0.00 H new ATOM 395 N ARG A 28 -17.809 0.929 -1.324 1.00 0.00 N ATOM 396 CA ARG A 28 -18.711 -0.154 -1.810 1.00 0.00 C ATOM 397 C ARG A 28 -19.258 -0.949 -0.624 1.00 0.00 C ATOM 398 O ARG A 28 -20.027 -0.445 0.161 1.00 0.00 O ATOM 399 CB ARG A 28 -17.940 -1.093 -2.747 1.00 0.00 C ATOM 400 CG ARG A 28 -17.559 -0.362 -4.041 1.00 0.00 C ATOM 401 CD ARG A 28 -17.044 -1.377 -5.080 1.00 0.00 C ATOM 402 NE ARG A 28 -16.211 -2.413 -4.397 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.574 -3.332 -5.089 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.668 -3.374 -6.394 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.843 -4.223 -4.471 1.00 0.00 N ATOM 0 H ARG A 28 -16.838 0.855 -1.627 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.542 0.295 -2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.041 -1.457 -2.249 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.550 -1.966 -2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.424 0.171 -4.437 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.791 0.384 -3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.884 -1.849 -5.590 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.455 -0.866 -5.842 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.136 -2.407 -3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.241 -2.688 -6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.169 -4.092 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.768 -4.204 -3.454 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.348 -4.937 -5.006 1.00 0.00 H new ATOM 419 N ARG A 29 -18.874 -2.195 -0.529 1.00 0.00 N ATOM 420 CA ARG A 29 -19.358 -3.093 0.565 1.00 0.00 C ATOM 421 C ARG A 29 -20.875 -3.263 0.431 1.00 0.00 C ATOM 422 O ARG A 29 -21.615 -3.153 1.388 1.00 0.00 O ATOM 423 CB ARG A 29 -18.987 -2.536 1.963 1.00 0.00 C ATOM 424 CG ARG A 29 -17.502 -2.798 2.269 1.00 0.00 C ATOM 425 CD ARG A 29 -16.608 -2.249 1.139 1.00 0.00 C ATOM 426 NE ARG A 29 -16.629 -3.188 -0.023 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.028 -4.354 0.033 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.438 -4.758 1.128 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.034 -5.130 -1.017 1.00 0.00 N ATOM 0 H ARG A 29 -18.228 -2.640 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.870 -4.063 0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.189 -1.466 2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -19.610 -3.004 2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.232 -2.328 3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.333 -3.868 2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.960 -1.265 0.830 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.587 -2.124 1.499 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.119 -2.918 -0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.440 -4.164 1.957 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.976 -5.667 1.153 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.503 -4.829 -1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.570 -6.038 -0.983 1.00 0.00 H new ATOM 443 N ASN A 30 -21.334 -3.549 -0.764 1.00 0.00 N ATOM 444 CA ASN A 30 -22.801 -3.756 -1.004 1.00 0.00 C ATOM 445 C ASN A 30 -22.974 -4.778 -2.129 1.00 0.00 C ATOM 446 O ASN A 30 -24.050 -4.947 -2.669 1.00 0.00 O ATOM 447 CB ASN A 30 -23.455 -2.431 -1.418 1.00 0.00 C ATOM 448 CG ASN A 30 -23.489 -1.480 -0.223 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.393 -0.886 0.148 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.525 -1.275 0.379 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.749 -3.649 -1.594 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.274 -4.116 -0.091 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.898 -1.980 -2.239 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.467 -2.611 -1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.385 -1.741 0.088 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -24.535 -0.637 1.175 1.00 0.00 H new ATOM 457 N LEU A 31 -21.920 -5.460 -2.488 1.00 0.00 N ATOM 458 CA LEU A 31 -22.016 -6.474 -3.578 1.00 0.00 C ATOM 459 C LEU A 31 -22.792 -7.694 -3.069 1.00 0.00 C ATOM 460 O LEU A 31 -23.807 -8.064 -3.626 1.00 0.00 O ATOM 461 CB LEU A 31 -20.601 -6.897 -4.011 1.00 0.00 C ATOM 462 CG LEU A 31 -19.702 -5.661 -4.190 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.341 -6.108 -4.736 1.00 0.00 C ATOM 464 CD2 LEU A 31 -20.348 -4.661 -5.169 1.00 0.00 C ATOM 0 H LEU A 31 -20.994 -5.358 -2.072 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.539 -6.046 -4.433 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.169 -7.563 -3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -20.652 -7.456 -4.945 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.575 -5.169 -3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -17.697 -5.238 -4.866 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.877 -6.801 -4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -18.479 -6.604 -5.697 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -19.699 -3.793 -5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -20.488 -5.140 -6.138 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.314 -4.342 -4.778 1.00 0.00 H new