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=-0.00824 X(o=-0.0082,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -2.56 F(o=-3.8!,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 10.932 -1.450 1.019 1.00 0.00 N ATOM 113 CA TRP A 9 10.155 -0.468 0.209 1.00 0.00 C ATOM 114 C TRP A 9 8.942 -1.145 -0.488 1.00 0.00 C ATOM 115 O TRP A 9 7.879 -0.566 -0.514 1.00 0.00 O ATOM 116 CB TRP A 9 11.104 0.181 -0.847 1.00 0.00 C ATOM 117 CG TRP A 9 11.191 1.665 -0.640 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.890 2.272 0.342 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.553 2.722 -1.402 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.734 3.643 0.217 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.920 3.966 -0.841 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.706 2.722 -2.518 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.463 5.168 -1.366 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.240 3.934 -3.053 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.622 5.155 -2.475 1.00 0.00 C ATOM 0 HA TRP A 9 9.759 0.303 0.870 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.098 -0.261 -0.771 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.737 -0.030 -1.851 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.474 1.772 1.100 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.170 4.328 0.835 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.410 1.786 -2.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.758 6.105 -0.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.585 3.927 -3.912 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.263 6.085 -2.891 1.00 0.00 H new ATOM 136 N PRO A 10 9.121 -2.319 -1.068 1.00 0.00 N ATOM 137 CA PRO A 10 8.017 -2.991 -1.789 1.00 0.00 C ATOM 138 C PRO A 10 6.756 -3.125 -0.915 1.00 0.00 C ATOM 139 O PRO A 10 5.662 -2.863 -1.380 1.00 0.00 O ATOM 140 CB PRO A 10 8.606 -4.368 -2.207 1.00 0.00 C ATOM 141 CG PRO A 10 10.150 -4.251 -2.042 1.00 0.00 C ATOM 142 CD PRO A 10 10.399 -3.073 -1.070 1.00 0.00 C ATOM 0 HA PRO A 10 7.680 -2.420 -2.654 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.208 -5.167 -1.582 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.342 -4.607 -3.237 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.569 -5.176 -1.646 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.630 -4.069 -3.003 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.652 -3.429 -0.071 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.228 -2.449 -1.406 1.00 0.00 H new ATOM 150 N TRP A 11 6.872 -3.521 0.332 1.00 0.00 N ATOM 151 CA TRP A 11 5.640 -3.644 1.170 1.00 0.00 C ATOM 152 C TRP A 11 5.110 -2.230 1.467 1.00 0.00 C ATOM 153 O TRP A 11 3.921 -1.995 1.497 1.00 0.00 O ATOM 154 CB TRP A 11 5.958 -4.416 2.478 1.00 0.00 C ATOM 155 CG TRP A 11 6.446 -3.478 3.531 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.734 -3.259 3.855 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.652 -2.611 4.378 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.783 -2.298 4.846 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.517 -1.873 5.208 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.272 -2.402 4.501 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.022 -0.949 6.130 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.776 -1.479 5.427 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.648 -0.753 6.240 1.00 0.00 C ATOM 0 H TRP A 11 7.748 -3.759 0.796 1.00 0.00 H new ATOM 0 HA TRP A 11 4.874 -4.208 0.638 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.065 -4.933 2.829 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.712 -5.178 2.283 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.587 -3.753 3.414 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.646 -1.945 5.260 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.587 -2.957 3.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.702 -0.389 6.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.710 -1.327 5.514 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.258 -0.041 6.952 1.00 0.00 H new ATOM 174 N LEU A 12 6.000 -1.298 1.700 1.00 0.00 N ATOM 175 CA LEU A 12 5.569 0.099 2.007 1.00 0.00 C ATOM 176 C LEU A 12 4.907 0.706 0.771 1.00 0.00 C ATOM 177 O LEU A 12 3.816 1.235 0.840 1.00 0.00 O ATOM 178 CB LEU A 12 6.793 0.940 2.421 1.00 0.00 C ATOM 179 CG LEU A 12 6.365 2.400 2.815 1.00 0.00 C ATOM 180 CD1 LEU A 12 7.171 2.886 4.030 1.00 0.00 C ATOM 181 CD2 LEU A 12 6.614 3.380 1.651 1.00 0.00 C ATOM 0 H LEU A 12 7.009 -1.446 1.691 1.00 0.00 H new ATOM 0 HA LEU A 12 4.853 0.091 2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.297 0.465 3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.509 0.976 1.600 1.00 0.00 H new ATOM 0 HG LEU A 12 5.302 2.375 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.862 3.899 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.989 2.223 4.876 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.234 2.882 3.787 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.310 4.383 1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.674 3.382 1.398 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.034 3.068 0.782 1.00 0.00 H new ATOM 193 N CYS A 13 5.546 0.624 -0.367 1.00 0.00 N ATOM 194 CA CYS A 13 4.935 1.186 -1.606 1.00 0.00 C ATOM 195 C CYS A 13 3.547 0.571 -1.780 1.00 0.00 C ATOM 196 O CYS A 13 2.596 1.237 -2.138 1.00 0.00 O ATOM 197 CB CYS A 13 5.806 0.841 -2.815 1.00 0.00 C ATOM 198 SG CYS A 13 5.076 1.555 -4.309 1.00 0.00 S ATOM 0 H CYS A 13 6.462 0.193 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 13 4.859 2.270 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.815 1.226 -2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.889 -0.241 -2.920 1.00 0.00 H new ATOM 0 HG CYS A 13 5.817 1.263 -5.336 1.00 0.00 H new ATOM 204 N ALA A 14 3.427 -0.697 -1.497 1.00 0.00 N ATOM 205 CA ALA A 14 2.102 -1.359 -1.609 1.00 0.00 C ATOM 206 C ALA A 14 1.196 -0.815 -0.505 1.00 0.00 C ATOM 207 O ALA A 14 0.023 -0.610 -0.699 1.00 0.00 O ATOM 208 CB ALA A 14 2.265 -2.872 -1.434 1.00 0.00 C ATOM 0 H ALA A 14 4.191 -1.301 -1.193 1.00 0.00 H new ATOM 0 HA ALA A 14 1.667 -1.159 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.291 -3.355 -1.517 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.928 -3.258 -2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.691 -3.081 -0.453 1.00 0.00 H new ATOM 214 N ALA A 15 1.740 -0.577 0.655 1.00 0.00 N ATOM 215 CA ALA A 15 0.915 -0.043 1.774 1.00 0.00 C ATOM 216 C ALA A 15 0.299 1.296 1.356 1.00 0.00 C ATOM 217 O ALA A 15 -0.764 1.672 1.810 1.00 0.00 O ATOM 218 CB ALA A 15 1.802 0.154 3.012 1.00 0.00 C ATOM 0 H ALA A 15 2.724 -0.730 0.877 1.00 0.00 H new ATOM 0 HA ALA A 15 0.117 -0.747 2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.200 0.545 3.832 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.236 -0.802 3.304 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.600 0.859 2.779 1.00 0.00 H new ATOM 224 N ALA A 16 0.967 2.020 0.500 1.00 0.00 N ATOM 225 CA ALA A 16 0.437 3.343 0.050 1.00 0.00 C ATOM 226 C ALA A 16 -0.751 3.144 -0.898 1.00 0.00 C ATOM 227 O ALA A 16 -1.822 3.675 -0.681 1.00 0.00 O ATOM 228 CB ALA A 16 1.546 4.107 -0.678 1.00 0.00 C ATOM 0 H ALA A 16 1.862 1.752 0.090 1.00 0.00 H new ATOM 0 HA ALA A 16 0.104 3.909 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.165 5.073 -1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.387 4.260 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.877 3.532 -1.543 1.00 0.00 H new ATOM 234 N GLN A 17 -0.576 2.387 -1.949 1.00 0.00 N ATOM 235 CA GLN A 17 -1.704 2.169 -2.902 1.00 0.00 C ATOM 236 C GLN A 17 -2.801 1.371 -2.206 1.00 0.00 C ATOM 237 O GLN A 17 -3.968 1.686 -2.302 1.00 0.00 O ATOM 238 CB GLN A 17 -1.204 1.396 -4.125 1.00 0.00 C ATOM 239 CG GLN A 17 -0.097 2.193 -4.818 1.00 0.00 C ATOM 240 CD GLN A 17 0.463 1.379 -5.986 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.404 1.806 -7.122 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.007 0.216 -5.754 1.00 0.00 N ATOM 0 H GLN A 17 0.295 1.912 -2.188 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.100 3.132 -3.225 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.827 0.419 -3.821 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.027 1.219 -4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.490 3.144 -5.179 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.697 2.425 -4.109 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.057 -0.143 -4.800 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.383 -0.334 -6.526 1.00 0.00 H new ATOM 251 N VAL A 18 -2.433 0.345 -1.490 1.00 0.00 N ATOM 252 CA VAL A 18 -3.446 -0.475 -0.766 1.00 0.00 C ATOM 253 C VAL A 18 -4.286 0.456 0.121 1.00 0.00 C ATOM 254 O VAL A 18 -5.452 0.215 0.363 1.00 0.00 O ATOM 255 CB VAL A 18 -2.715 -1.542 0.084 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.692 -2.213 1.071 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.119 -2.612 -0.848 1.00 0.00 C ATOM 0 H VAL A 18 -1.468 0.037 -1.374 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.107 -0.985 -1.467 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.922 -1.056 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.159 -2.960 1.659 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.112 -1.459 1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.496 -2.695 0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.603 -3.366 -0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.919 -3.084 -1.418 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.412 -2.144 -1.534 1.00 0.00 H new ATOM 267 N ALA A 19 -3.703 1.528 0.591 1.00 0.00 N ATOM 268 CA ALA A 19 -4.469 2.482 1.441 1.00 0.00 C ATOM 269 C ALA A 19 -5.460 3.247 0.560 1.00 0.00 C ATOM 270 O ALA A 19 -6.556 3.565 0.976 1.00 0.00 O ATOM 271 CB ALA A 19 -3.503 3.468 2.103 1.00 0.00 C ATOM 0 H ALA A 19 -2.730 1.782 0.422 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.009 1.936 2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.064 4.166 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.792 2.921 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.963 4.021 1.334 1.00 0.00 H new ATOM 277 N ALA A 20 -5.083 3.545 -0.659 1.00 0.00 N ATOM 278 CA ALA A 20 -6.003 4.290 -1.569 1.00 0.00 C ATOM 279 C ALA A 20 -7.096 3.348 -2.078 1.00 0.00 C ATOM 280 O ALA A 20 -8.272 3.644 -1.996 1.00 0.00 O ATOM 281 CB ALA A 20 -5.208 4.835 -2.758 1.00 0.00 C ATOM 0 H ALA A 20 -4.178 3.304 -1.062 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.461 5.116 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.877 5.379 -3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.429 5.507 -2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.751 4.007 -3.300 1.00 0.00 H new ATOM 287 N LEU A 21 -6.720 2.214 -2.604 1.00 0.00 N ATOM 288 CA LEU A 21 -7.737 1.253 -3.117 1.00 0.00 C ATOM 289 C LEU A 21 -8.648 0.833 -1.960 1.00 0.00 C ATOM 290 O LEU A 21 -9.850 0.782 -2.094 1.00 0.00 O ATOM 291 CB LEU A 21 -7.017 0.029 -3.711 1.00 0.00 C ATOM 292 CG LEU A 21 -8.012 -1.092 -4.082 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.140 -0.547 -4.980 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.254 -2.203 -4.823 1.00 0.00 C ATOM 0 H LEU A 21 -5.751 1.911 -2.701 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.343 1.716 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.459 0.329 -4.598 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.291 -0.351 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.461 -1.486 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.829 -1.354 -5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.678 0.240 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.711 -0.140 -5.896 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.947 -3.001 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.804 -1.795 -5.728 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.472 -2.603 -4.177 1.00 0.00 H new ATOM 306 N ALA A 22 -8.081 0.529 -0.826 1.00 0.00 N ATOM 307 CA ALA A 22 -8.914 0.115 0.336 1.00 0.00 C ATOM 308 C ALA A 22 -9.847 1.265 0.735 1.00 0.00 C ATOM 309 O ALA A 22 -10.963 1.050 1.158 1.00 0.00 O ATOM 310 CB ALA A 22 -8.001 -0.233 1.513 1.00 0.00 C ATOM 0 H ALA A 22 -7.076 0.550 -0.654 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.511 -0.756 0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.607 -0.537 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.338 -1.050 1.230 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.406 0.640 1.783 1.00 0.00 H new ATOM 316 N ALA A 23 -9.395 2.485 0.605 1.00 0.00 N ATOM 317 CA ALA A 23 -10.256 3.647 0.982 1.00 0.00 C ATOM 318 C ALA A 23 -11.448 3.743 0.027 1.00 0.00 C ATOM 319 O ALA A 23 -12.583 3.863 0.444 1.00 0.00 O ATOM 320 CB ALA A 23 -9.435 4.936 0.900 1.00 0.00 C ATOM 0 H ALA A 23 -8.468 2.728 0.255 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.621 3.508 2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.062 5.785 1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.589 4.873 1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.069 5.070 -0.118 1.00 0.00 H new ATOM 326 N TRP A 24 -11.201 3.688 -1.251 1.00 0.00 N ATOM 327 CA TRP A 24 -12.312 3.770 -2.234 1.00 0.00 C ATOM 328 C TRP A 24 -13.173 2.514 -2.115 1.00 0.00 C ATOM 329 O TRP A 24 -14.375 2.572 -1.948 1.00 0.00 O ATOM 330 CB TRP A 24 -11.706 3.843 -3.634 1.00 0.00 C ATOM 331 CG TRP A 24 -12.795 3.979 -4.638 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.304 5.143 -5.042 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.510 2.942 -5.353 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.291 4.904 -5.984 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.455 3.553 -6.208 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.424 1.550 -5.341 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.289 2.796 -7.030 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.261 0.777 -6.165 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.192 1.402 -7.010 1.00 0.00 C ATOM 0 H TRP A 24 -10.271 3.589 -1.658 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.928 4.650 -2.046 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.025 4.691 -3.703 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.120 2.946 -3.836 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.996 6.117 -4.691 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.828 5.634 -6.452 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.710 1.062 -4.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.004 3.283 -7.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.188 -0.300 -6.148 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.832 0.806 -7.644 1.00 0.00 H new ATOM 350 N LEU A 25 -12.542 1.385 -2.198 1.00 0.00 N ATOM 351 CA LEU A 25 -13.260 0.084 -2.094 1.00 0.00 C ATOM 352 C LEU A 25 -14.092 0.051 -0.810 1.00 0.00 C ATOM 353 O LEU A 25 -15.168 -0.515 -0.773 1.00 0.00 O ATOM 354 CB LEU A 25 -12.209 -1.037 -2.081 1.00 0.00 C ATOM 355 CG LEU A 25 -12.869 -2.436 -1.825 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.225 -3.499 -2.727 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.676 -2.871 -0.359 1.00 0.00 C ATOM 0 H LEU A 25 -11.535 1.302 -2.337 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.936 -0.049 -2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.679 -1.052 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.469 -0.835 -1.307 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.933 -2.346 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.692 -4.466 -2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.367 -3.224 -3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.159 -3.563 -2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.142 -3.844 -0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.611 -2.939 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.139 -2.138 0.302 1.00 0.00 H new ATOM 369 N LEU A 26 -13.613 0.658 0.241 1.00 0.00 N ATOM 370 CA LEU A 26 -14.390 0.665 1.514 1.00 0.00 C ATOM 371 C LEU A 26 -15.739 1.344 1.258 1.00 0.00 C ATOM 372 O LEU A 26 -16.706 1.118 1.958 1.00 0.00 O ATOM 373 CB LEU A 26 -13.598 1.434 2.585 1.00 0.00 C ATOM 374 CG LEU A 26 -14.422 1.616 3.878 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.918 0.255 4.409 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.532 2.288 4.933 1.00 0.00 C ATOM 0 H LEU A 26 -12.719 1.149 0.274 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.558 -0.353 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.677 0.898 2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.311 2.411 2.195 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.294 2.235 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.496 0.409 5.320 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.546 -0.222 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.062 -0.385 4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.099 2.424 5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.664 1.659 5.131 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.200 3.259 4.564 1.00 0.00 H new ATOM 388 N GLY A 27 -15.808 2.179 0.256 1.00 0.00 N ATOM 389 CA GLY A 27 -17.090 2.875 -0.048 1.00 0.00 C ATOM 390 C GLY A 27 -18.126 1.859 -0.529 1.00 0.00 C ATOM 391 O GLY A 27 -19.299 1.965 -0.232 1.00 0.00 O ATOM 0 H GLY A 27 -15.032 2.409 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.456 3.389 0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.930 3.635 -0.812 1.00 0.00 H new ATOM 395 N ARG A 28 -17.704 0.873 -1.274 1.00 0.00 N ATOM 396 CA ARG A 28 -18.668 -0.148 -1.777 1.00 0.00 C ATOM 397 C ARG A 28 -19.177 -0.999 -0.613 1.00 0.00 C ATOM 398 O ARG A 28 -19.866 -0.515 0.256 1.00 0.00 O ATOM 399 CB ARG A 28 -17.977 -1.049 -2.807 1.00 0.00 C ATOM 400 CG ARG A 28 -17.612 -0.242 -4.059 1.00 0.00 C ATOM 401 CD ARG A 28 -17.174 -1.197 -5.188 1.00 0.00 C ATOM 402 NE ARG A 28 -16.379 -2.325 -4.612 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.812 -3.218 -5.393 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.947 -3.154 -6.694 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.110 -4.190 -4.871 1.00 0.00 N ATOM 0 H ARG A 28 -16.734 0.730 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.511 0.359 -2.247 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.078 -1.486 -2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.635 -1.875 -3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.468 0.350 -4.383 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.808 0.458 -3.830 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.049 -1.585 -5.710 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.578 -0.657 -5.924 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.275 -2.403 -3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.497 -2.405 -7.113 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.502 -3.853 -7.288 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.003 -4.255 -3.859 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.670 -4.883 -5.476 1.00 0.00 H new ATOM 419 N ARG A 29 -18.852 -2.265 -0.628 1.00 0.00 N ATOM 420 CA ARG A 29 -19.308 -3.216 0.434 1.00 0.00 C ATOM 421 C ARG A 29 -20.836 -3.307 0.390 1.00 0.00 C ATOM 422 O ARG A 29 -21.507 -3.242 1.401 1.00 0.00 O ATOM 423 CB ARG A 29 -18.821 -2.776 1.837 1.00 0.00 C ATOM 424 CG ARG A 29 -17.332 -3.119 2.022 1.00 0.00 C ATOM 425 CD ARG A 29 -16.491 -2.520 0.878 1.00 0.00 C ATOM 426 NE ARG A 29 -16.622 -3.368 -0.346 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.065 -4.554 -0.413 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.425 -5.059 0.611 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.167 -5.250 -1.512 1.00 0.00 N ATOM 0 H ARG A 29 -18.274 -2.692 -1.351 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.876 -4.198 0.243 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -18.971 -1.704 1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -19.413 -3.272 2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.981 -2.734 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.203 -4.201 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.823 -1.504 0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.445 -2.458 1.178 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.154 -3.018 -1.143 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.353 -4.529 1.479 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.998 -5.983 0.541 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.677 -4.871 -2.310 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.737 -6.173 -1.573 1.00 0.00 H new ATOM 443 N ASN A 30 -21.384 -3.475 -0.790 1.00 0.00 N ATOM 444 CA ASN A 30 -22.870 -3.596 -0.947 1.00 0.00 C ATOM 445 C ASN A 30 -23.164 -4.520 -2.130 1.00 0.00 C ATOM 446 O ASN A 30 -24.303 -4.731 -2.501 1.00 0.00 O ATOM 447 CB ASN A 30 -23.483 -2.216 -1.216 1.00 0.00 C ATOM 448 CG ASN A 30 -23.391 -1.357 0.044 1.00 0.00 C ATOM 449 OD1 ASN A 30 -22.245 -0.836 0.375 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -24.371 -1.159 0.735 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.859 -3.534 -1.662 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.302 -4.003 -0.033 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.959 -1.729 -2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.524 -2.323 -1.520 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -25.269 -1.567 0.475 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -24.296 -0.584 1.574 1.00 0.00 H new ATOM 457 N LEU A 31 -22.143 -5.076 -2.723 1.00 0.00 N ATOM 458 CA LEU A 31 -22.352 -5.991 -3.883 1.00 0.00 C ATOM 459 C LEU A 31 -22.929 -7.319 -3.381 1.00 0.00 C ATOM 460 O LEU A 31 -22.662 -7.736 -2.272 1.00 0.00 O ATOM 461 CB LEU A 31 -21.008 -6.240 -4.590 1.00 0.00 C ATOM 462 CG LEU A 31 -20.256 -4.914 -4.795 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.970 -5.186 -5.586 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.136 -3.910 -5.568 1.00 0.00 C ATOM 0 H LEU A 31 -21.169 -4.936 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.048 -5.537 -4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.399 -6.923 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.180 -6.720 -5.553 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.013 -4.486 -3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.430 -4.251 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.342 -5.882 -5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.223 -5.618 -6.554 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.589 -2.977 -5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.393 -4.326 -6.542 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -22.048 -3.717 -5.004 1.00 0.00 H new