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 K(o=0,f=-1.1) USER MOD Single : A 30 ASN : amide:sc= -1.85! X(o=-1.8!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 112 N TRP A 9 10.984 -0.641 1.247 1.00 0.00 N ATOM 113 CA TRP A 9 10.107 0.249 0.432 1.00 0.00 C ATOM 114 C TRP A 9 8.995 -0.557 -0.295 1.00 0.00 C ATOM 115 O TRP A 9 7.872 -0.107 -0.333 1.00 0.00 O ATOM 116 CB TRP A 9 10.988 1.022 -0.600 1.00 0.00 C ATOM 117 CG TRP A 9 10.903 2.502 -0.368 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.572 3.178 0.591 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.108 3.486 -1.081 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.245 4.519 0.499 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.348 4.757 -0.513 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.214 3.400 -2.159 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.726 5.903 -0.993 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.581 4.556 -2.648 1.00 0.00 C ATOM 125 CH2 TRP A 9 8.842 5.805 -2.063 1.00 0.00 C ATOM 0 HA TRP A 9 9.610 0.956 1.096 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.025 0.695 -0.517 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.660 0.788 -1.613 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.250 2.743 1.311 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.624 5.243 1.109 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.011 2.442 -2.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.927 6.862 -0.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.892 4.483 -3.476 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.356 6.691 -2.444 1.00 0.00 H new ATOM 136 N PRO A 10 9.321 -1.692 -0.888 1.00 0.00 N ATOM 137 CA PRO A 10 8.316 -2.477 -1.639 1.00 0.00 C ATOM 138 C PRO A 10 7.045 -2.733 -0.808 1.00 0.00 C ATOM 139 O PRO A 10 5.947 -2.570 -1.307 1.00 0.00 O ATOM 140 CB PRO A 10 9.056 -3.787 -2.026 1.00 0.00 C ATOM 141 CG PRO A 10 10.575 -3.497 -1.841 1.00 0.00 C ATOM 142 CD PRO A 10 10.677 -2.293 -0.872 1.00 0.00 C ATOM 0 HA PRO A 10 7.952 -1.948 -2.520 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.738 -4.616 -1.393 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.836 -4.069 -3.056 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.090 -4.367 -1.434 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.045 -3.267 -2.797 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.958 -2.613 0.131 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.432 -1.580 -1.202 1.00 0.00 H new ATOM 150 N TRP A 11 7.158 -3.125 0.439 1.00 0.00 N ATOM 151 CA TRP A 11 5.918 -3.365 1.238 1.00 0.00 C ATOM 152 C TRP A 11 5.252 -2.006 1.519 1.00 0.00 C ATOM 153 O TRP A 11 4.046 -1.889 1.563 1.00 0.00 O ATOM 154 CB TRP A 11 6.270 -4.105 2.557 1.00 0.00 C ATOM 155 CG TRP A 11 6.655 -3.126 3.614 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.913 -2.803 3.969 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.772 -2.323 4.434 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.858 -1.836 4.955 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.554 -1.512 5.280 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.376 -2.223 4.522 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.965 -0.626 6.183 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.787 -1.338 5.430 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.578 -0.540 6.258 1.00 0.00 C ATOM 0 H TRP A 11 8.038 -3.286 0.929 1.00 0.00 H new ATOM 0 HA TRP A 11 5.223 -3.996 0.684 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.415 -4.693 2.891 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.089 -4.803 2.383 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.814 -3.228 3.553 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.678 -1.413 5.389 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.753 -2.833 3.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.582 -0.010 6.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.711 -1.271 5.491 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.115 0.143 6.955 1.00 0.00 H new ATOM 174 N LEU A 12 6.049 -0.986 1.718 1.00 0.00 N ATOM 175 CA LEU A 12 5.490 0.370 2.005 1.00 0.00 C ATOM 176 C LEU A 12 4.795 0.898 0.750 1.00 0.00 C ATOM 177 O LEU A 12 3.659 1.325 0.794 1.00 0.00 O ATOM 178 CB LEU A 12 6.633 1.314 2.420 1.00 0.00 C ATOM 179 CG LEU A 12 6.092 2.709 2.819 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.281 2.639 4.135 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.281 3.668 2.997 1.00 0.00 C ATOM 0 H LEU A 12 7.068 -1.035 1.694 1.00 0.00 H new ATOM 0 HA LEU A 12 4.766 0.314 2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.180 0.880 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.340 1.417 1.597 1.00 0.00 H new ATOM 0 HG LEU A 12 5.428 3.067 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.914 3.633 4.390 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.436 1.962 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.921 2.272 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.914 4.655 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.940 3.290 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.834 3.740 2.060 1.00 0.00 H new ATOM 193 N CYS A 13 5.460 0.862 -0.378 1.00 0.00 N ATOM 194 CA CYS A 13 4.823 1.348 -1.638 1.00 0.00 C ATOM 195 C CYS A 13 3.493 0.622 -1.815 1.00 0.00 C ATOM 196 O CYS A 13 2.487 1.210 -2.160 1.00 0.00 O ATOM 197 CB CYS A 13 5.737 1.047 -2.829 1.00 0.00 C ATOM 198 SG CYS A 13 5.022 1.758 -4.332 1.00 0.00 S ATOM 0 H CYS A 13 6.415 0.518 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 13 4.659 2.424 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.729 1.462 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.858 -0.030 -2.945 1.00 0.00 H new ATOM 0 HG CYS A 13 5.798 1.505 -5.344 1.00 0.00 H new ATOM 204 N ALA A 14 3.481 -0.654 -1.547 1.00 0.00 N ATOM 205 CA ALA A 14 2.216 -1.422 -1.660 1.00 0.00 C ATOM 206 C ALA A 14 1.264 -0.934 -0.569 1.00 0.00 C ATOM 207 O ALA A 14 0.084 -0.793 -0.782 1.00 0.00 O ATOM 208 CB ALA A 14 2.500 -2.914 -1.460 1.00 0.00 C ATOM 0 H ALA A 14 4.294 -1.196 -1.255 1.00 0.00 H new ATOM 0 HA ALA A 14 1.772 -1.275 -2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.570 -3.476 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.200 -3.256 -2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.932 -3.073 -0.472 1.00 0.00 H new ATOM 214 N ALA A 15 1.777 -0.674 0.600 1.00 0.00 N ATOM 215 CA ALA A 15 0.911 -0.192 1.711 1.00 0.00 C ATOM 216 C ALA A 15 0.253 1.131 1.309 1.00 0.00 C ATOM 217 O ALA A 15 -0.832 1.456 1.746 1.00 0.00 O ATOM 218 CB ALA A 15 1.765 0.012 2.968 1.00 0.00 C ATOM 0 H ALA A 15 2.764 -0.775 0.835 1.00 0.00 H new ATOM 0 HA ALA A 15 0.135 -0.929 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.134 0.365 3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.228 -0.933 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.541 0.750 2.765 1.00 0.00 H new ATOM 224 N ALA A 16 0.910 1.899 0.481 1.00 0.00 N ATOM 225 CA ALA A 16 0.337 3.209 0.049 1.00 0.00 C ATOM 226 C ALA A 16 -0.825 2.976 -0.921 1.00 0.00 C ATOM 227 O ALA A 16 -1.920 3.458 -0.715 1.00 0.00 O ATOM 228 CB ALA A 16 1.423 4.030 -0.648 1.00 0.00 C ATOM 0 H ALA A 16 1.822 1.675 0.083 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.029 3.747 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.009 4.987 -0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.248 4.203 0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.787 3.486 -1.519 1.00 0.00 H new ATOM 234 N GLN A 17 -0.598 2.244 -1.978 1.00 0.00 N ATOM 235 CA GLN A 17 -1.696 1.990 -2.954 1.00 0.00 C ATOM 236 C GLN A 17 -2.779 1.154 -2.281 1.00 0.00 C ATOM 237 O GLN A 17 -3.954 1.442 -2.381 1.00 0.00 O ATOM 238 CB GLN A 17 -1.142 1.239 -4.162 1.00 0.00 C ATOM 239 CG GLN A 17 -0.113 2.120 -4.867 1.00 0.00 C ATOM 240 CD GLN A 17 0.543 1.336 -6.000 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.007 0.353 -6.470 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.692 1.738 -6.459 1.00 0.00 N ATOM 0 H GLN A 17 0.297 1.812 -2.207 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.120 2.938 -3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.682 0.303 -3.845 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.949 0.981 -4.847 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.595 3.014 -5.262 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.643 2.453 -4.156 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.139 2.564 -6.062 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.146 1.227 -7.216 1.00 0.00 H new ATOM 251 N VAL A 18 -2.389 0.124 -1.583 1.00 0.00 N ATOM 252 CA VAL A 18 -3.387 -0.735 -0.883 1.00 0.00 C ATOM 253 C VAL A 18 -4.255 0.158 0.017 1.00 0.00 C ATOM 254 O VAL A 18 -5.417 -0.116 0.243 1.00 0.00 O ATOM 255 CB VAL A 18 -2.636 -1.801 -0.050 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.603 -2.515 0.916 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.005 -2.836 -0.999 1.00 0.00 C ATOM 0 H VAL A 18 -1.417 -0.162 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.031 -1.247 -1.598 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.859 -1.307 0.534 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.056 -3.261 1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.045 -1.785 1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.392 -3.005 0.345 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.475 -3.589 -0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.788 -3.317 -1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.305 -2.336 -1.669 1.00 0.00 H new ATOM 267 N ALA A 19 -3.703 1.234 0.514 1.00 0.00 N ATOM 268 CA ALA A 19 -4.500 2.151 1.377 1.00 0.00 C ATOM 269 C ALA A 19 -5.500 2.914 0.503 1.00 0.00 C ATOM 270 O ALA A 19 -6.619 3.166 0.902 1.00 0.00 O ATOM 271 CB ALA A 19 -3.565 3.144 2.073 1.00 0.00 C ATOM 0 H ALA A 19 -2.735 1.516 0.359 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.035 1.574 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.150 3.814 2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.849 2.599 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.030 3.727 1.323 1.00 0.00 H new ATOM 277 N ALA A 20 -5.106 3.282 -0.691 1.00 0.00 N ATOM 278 CA ALA A 20 -6.038 4.027 -1.588 1.00 0.00 C ATOM 279 C ALA A 20 -7.113 3.071 -2.109 1.00 0.00 C ATOM 280 O ALA A 20 -8.295 3.342 -2.022 1.00 0.00 O ATOM 281 CB ALA A 20 -5.256 4.602 -2.771 1.00 0.00 C ATOM 0 H ALA A 20 -4.182 3.099 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.507 4.838 -1.032 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.936 5.146 -3.427 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.486 5.280 -2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.788 3.790 -3.327 1.00 0.00 H new ATOM 287 N LEU A 21 -6.713 1.952 -2.648 1.00 0.00 N ATOM 288 CA LEU A 21 -7.707 0.976 -3.174 1.00 0.00 C ATOM 289 C LEU A 21 -8.617 0.532 -2.017 1.00 0.00 C ATOM 290 O LEU A 21 -9.822 0.579 -2.110 1.00 0.00 O ATOM 291 CB LEU A 21 -6.945 -0.233 -3.774 1.00 0.00 C ATOM 292 CG LEU A 21 -7.749 -0.891 -4.911 1.00 0.00 C ATOM 293 CD1 LEU A 21 -6.987 -2.119 -5.419 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.135 -1.316 -4.402 1.00 0.00 C ATOM 0 H LEU A 21 -5.737 1.671 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.323 1.425 -3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.977 0.096 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.749 -0.967 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.878 -0.175 -5.723 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.551 -2.590 -6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.010 -1.812 -5.792 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.857 -2.830 -4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.694 -1.780 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.020 -2.030 -3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.675 -0.440 -4.043 1.00 0.00 H new ATOM 306 N ALA A 22 -8.041 0.112 -0.926 1.00 0.00 N ATOM 307 CA ALA A 22 -8.869 -0.325 0.234 1.00 0.00 C ATOM 308 C ALA A 22 -9.775 0.828 0.685 1.00 0.00 C ATOM 309 O ALA A 22 -10.895 0.619 1.102 1.00 0.00 O ATOM 310 CB ALA A 22 -7.951 -0.732 1.387 1.00 0.00 C ATOM 0 H ALA A 22 -7.032 0.052 -0.786 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.486 -1.174 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.554 -1.052 2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.309 -1.553 1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.335 0.118 1.679 1.00 0.00 H new ATOM 316 N ALA A 23 -9.297 2.042 0.611 1.00 0.00 N ATOM 317 CA ALA A 23 -10.131 3.205 1.044 1.00 0.00 C ATOM 318 C ALA A 23 -11.311 3.390 0.086 1.00 0.00 C ATOM 319 O ALA A 23 -12.449 3.493 0.500 1.00 0.00 O ATOM 320 CB ALA A 23 -9.272 4.472 1.046 1.00 0.00 C ATOM 0 H ALA A 23 -8.366 2.280 0.270 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.513 3.018 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.878 5.322 1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.438 4.345 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.888 4.653 0.042 1.00 0.00 H new ATOM 326 N TRP A 24 -11.053 3.435 -1.189 1.00 0.00 N ATOM 327 CA TRP A 24 -12.153 3.609 -2.171 1.00 0.00 C ATOM 328 C TRP A 24 -13.071 2.391 -2.106 1.00 0.00 C ATOM 329 O TRP A 24 -14.268 2.496 -1.927 1.00 0.00 O ATOM 330 CB TRP A 24 -11.537 3.716 -3.564 1.00 0.00 C ATOM 331 CG TRP A 24 -12.612 3.943 -4.565 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.060 5.145 -4.932 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.373 2.970 -5.321 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.050 4.990 -5.885 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.280 3.656 -6.159 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.356 1.576 -5.358 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.145 2.973 -7.012 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.225 0.876 -6.213 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.119 1.575 -7.041 1.00 0.00 C ATOM 0 H TRP A 24 -10.120 3.358 -1.595 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.730 4.507 -1.950 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.819 4.535 -3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.990 2.804 -3.802 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.706 6.089 -4.546 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.547 5.762 -6.329 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.671 1.031 -4.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.829 3.518 -7.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.205 -0.204 -6.233 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.784 1.034 -7.698 1.00 0.00 H new ATOM 350 N LEU A 25 -12.495 1.237 -2.244 1.00 0.00 N ATOM 351 CA LEU A 25 -13.272 -0.032 -2.192 1.00 0.00 C ATOM 352 C LEU A 25 -14.094 -0.085 -0.903 1.00 0.00 C ATOM 353 O LEU A 25 -15.210 -0.565 -0.889 1.00 0.00 O ATOM 354 CB LEU A 25 -12.273 -1.200 -2.242 1.00 0.00 C ATOM 355 CG LEU A 25 -12.993 -2.577 -2.023 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.414 -3.634 -2.976 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.793 -3.073 -0.579 1.00 0.00 C ATOM 0 H LEU A 25 -11.494 1.113 -2.395 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.961 -0.095 -3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.762 -1.203 -3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.509 -1.061 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.055 -2.431 -2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.921 -4.585 -2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.562 -3.314 -4.007 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.348 -3.754 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.300 -4.029 -0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.728 -3.197 -0.381 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.209 -2.344 0.117 1.00 0.00 H new ATOM 369 N LEU A 26 -13.560 0.413 0.181 1.00 0.00 N ATOM 370 CA LEU A 26 -14.326 0.396 1.460 1.00 0.00 C ATOM 371 C LEU A 26 -15.617 1.196 1.262 1.00 0.00 C ATOM 372 O LEU A 26 -16.598 0.994 1.948 1.00 0.00 O ATOM 373 CB LEU A 26 -13.469 1.025 2.573 1.00 0.00 C ATOM 374 CG LEU A 26 -14.270 1.189 3.881 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.874 -0.160 4.327 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.325 1.715 4.971 1.00 0.00 C ATOM 0 H LEU A 26 -12.630 0.829 0.235 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.573 -0.626 1.746 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.595 0.401 2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.103 1.998 2.245 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.088 1.890 3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.434 -0.020 5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.542 -0.534 3.551 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.073 -0.880 4.494 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.877 1.837 5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.511 1.005 5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.915 2.677 4.664 1.00 0.00 H new ATOM 388 N GLY A 27 -15.623 2.099 0.320 1.00 0.00 N ATOM 389 CA GLY A 27 -16.851 2.906 0.070 1.00 0.00 C ATOM 390 C GLY A 27 -17.965 1.983 -0.422 1.00 0.00 C ATOM 391 O GLY A 27 -19.117 2.140 -0.068 1.00 0.00 O ATOM 0 H GLY A 27 -14.832 2.313 -0.287 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.160 3.414 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.648 3.679 -0.671 1.00 0.00 H new ATOM 395 N ARG A 28 -17.628 1.018 -1.233 1.00 0.00 N ATOM 396 CA ARG A 28 -18.662 0.077 -1.747 1.00 0.00 C ATOM 397 C ARG A 28 -19.155 -0.813 -0.606 1.00 0.00 C ATOM 398 O ARG A 28 -19.722 -0.345 0.355 1.00 0.00 O ATOM 399 CB ARG A 28 -18.055 -0.799 -2.848 1.00 0.00 C ATOM 400 CG ARG A 28 -17.652 0.062 -4.051 1.00 0.00 C ATOM 401 CD ARG A 28 -17.310 -0.847 -5.249 1.00 0.00 C ATOM 402 NE ARG A 28 -16.577 -2.058 -4.767 1.00 0.00 N ATOM 403 CZ ARG A 28 -16.058 -2.915 -5.618 1.00 0.00 C ATOM 404 NH1 ARG A 28 -16.201 -2.750 -6.909 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.400 -3.956 -5.177 1.00 0.00 N ATOM 0 H ARG A 28 -16.679 0.841 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.498 0.646 -2.153 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.183 -1.328 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.775 -1.556 -3.159 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.465 0.738 -4.315 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.793 0.682 -3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.223 -1.144 -5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.699 -0.302 -5.969 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.478 -2.221 -3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.721 -1.948 -7.266 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.793 -3.423 -7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.290 -4.102 -4.174 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.997 -4.622 -5.837 1.00 0.00 H new ATOM 419 N ARG A 29 -18.937 -2.094 -0.728 1.00 0.00 N ATOM 420 CA ARG A 29 -19.380 -3.067 0.312 1.00 0.00 C ATOM 421 C ARG A 29 -20.907 -3.075 0.371 1.00 0.00 C ATOM 422 O ARG A 29 -21.503 -3.115 1.429 1.00 0.00 O ATOM 423 CB ARG A 29 -18.788 -2.712 1.688 1.00 0.00 C ATOM 424 CG ARG A 29 -17.284 -2.412 1.557 1.00 0.00 C ATOM 425 CD ARG A 29 -16.547 -3.589 0.881 1.00 0.00 C ATOM 426 NE ARG A 29 -16.730 -3.514 -0.603 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.252 -4.451 -1.387 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.583 -5.464 -0.899 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.440 -4.367 -2.676 1.00 0.00 N ATOM 0 H ARG A 29 -18.459 -2.517 -1.524 1.00 0.00 H new ATOM 0 HA ARG A 29 -19.020 -4.061 0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.304 -1.846 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.943 -3.538 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.139 -1.503 0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.858 -2.229 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.486 -3.556 1.128 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.933 -4.536 1.257 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.232 -2.725 -1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.426 -5.535 0.106 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.219 -6.183 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.955 -3.578 -3.066 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.072 -5.091 -3.293 1.00 0.00 H new ATOM 443 N ASN A 30 -21.542 -3.047 -0.778 1.00 0.00 N ATOM 444 CA ASN A 30 -23.042 -3.065 -0.840 1.00 0.00 C ATOM 445 C ASN A 30 -23.474 -3.926 -2.029 1.00 0.00 C ATOM 446 O ASN A 30 -24.608 -3.877 -2.465 1.00 0.00 O ATOM 447 CB ASN A 30 -23.571 -1.637 -1.030 1.00 0.00 C ATOM 448 CG ASN A 30 -23.317 -0.822 0.239 1.00 0.00 C ATOM 449 OD1 ASN A 30 -24.192 -0.685 1.072 1.00 0.00 O ATOM 450 ND2 ASN A 30 -22.151 -0.272 0.424 1.00 0.00 N ATOM 0 H ASN A 30 -21.080 -3.012 -1.687 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.443 -3.475 0.087 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -23.079 -1.166 -1.881 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.638 -1.660 -1.252 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -21.972 0.273 1.267 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -21.416 -0.387 -0.274 1.00 0.00 H new ATOM 457 N LEU A 31 -22.577 -4.716 -2.556 1.00 0.00 N ATOM 458 CA LEU A 31 -22.930 -5.583 -3.717 1.00 0.00 C ATOM 459 C LEU A 31 -23.846 -6.717 -3.239 1.00 0.00 C ATOM 460 O LEU A 31 -23.389 -7.691 -2.676 1.00 0.00 O ATOM 461 CB LEU A 31 -21.647 -6.171 -4.331 1.00 0.00 C ATOM 462 CG LEU A 31 -20.573 -5.079 -4.484 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.359 -5.671 -5.208 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.127 -3.888 -5.292 1.00 0.00 C ATOM 0 H LEU A 31 -21.613 -4.798 -2.232 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.448 -4.992 -4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.269 -6.975 -3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.870 -6.609 -5.304 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.281 -4.723 -3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.593 -4.904 -5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.958 -6.502 -4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.661 -6.029 -6.192 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.355 -3.125 -5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.429 -4.229 -6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.989 -3.467 -4.775 1.00 0.00 H new