USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 9 SER OG : rot 172:sc= 0.319 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.00336 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.05! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.494 1.345 0.511 1.00 0.00 N ATOM 40 CA CYS A 3 -9.113 1.596 0.937 1.00 0.00 C ATOM 41 C CYS A 3 -8.227 0.367 0.718 1.00 0.00 C ATOM 42 O CYS A 3 -8.722 -0.763 0.645 1.00 0.00 O ATOM 43 CB CYS A 3 -9.077 2.018 2.415 1.00 0.00 C ATOM 44 SG CYS A 3 -9.624 0.732 3.592 1.00 0.00 S ATOM 0 HA CYS A 3 -8.719 2.407 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.059 2.314 2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.706 2.899 2.542 1.00 0.00 H new ATOM 49 N ALA A 4 -6.915 0.608 0.618 1.00 0.00 N ATOM 50 CA ALA A 4 -5.927 -0.453 0.416 1.00 0.00 C ATOM 51 C ALA A 4 -5.524 -1.081 1.754 1.00 0.00 C ATOM 52 O ALA A 4 -5.019 -0.392 2.644 1.00 0.00 O ATOM 53 CB ALA A 4 -4.712 0.108 -0.315 1.00 0.00 C ATOM 0 H ALA A 4 -6.511 1.543 0.675 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.370 -1.239 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.979 -0.685 -0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.020 0.503 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.267 0.907 0.278 1.00 0.00 H new ATOM 59 N GLU A 5 -5.758 -2.392 1.883 1.00 0.00 N ATOM 60 CA GLU A 5 -5.444 -3.126 3.117 1.00 0.00 C ATOM 61 C GLU A 5 -4.005 -3.685 3.089 1.00 0.00 C ATOM 62 O GLU A 5 -3.149 -3.161 2.369 1.00 0.00 O ATOM 63 CB GLU A 5 -6.502 -4.235 3.356 1.00 0.00 C ATOM 64 CG GLU A 5 -6.542 -5.339 2.299 1.00 0.00 C ATOM 65 CD GLU A 5 -7.743 -6.252 2.455 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.630 -7.261 3.182 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.795 -5.959 1.848 1.00 0.00 O ATOM 0 H GLU A 5 -6.165 -2.969 1.147 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.487 -2.435 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.312 -4.692 4.327 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.486 -3.770 3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.560 -4.887 1.307 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.629 -5.931 2.363 1.00 0.00 H new ATOM 74 N GLU A 6 -3.755 -4.744 3.877 1.00 0.00 N ATOM 75 CA GLU A 6 -2.431 -5.376 3.959 1.00 0.00 C ATOM 76 C GLU A 6 -2.199 -6.341 2.790 1.00 0.00 C ATOM 77 O GLU A 6 -2.864 -7.378 2.681 1.00 0.00 O ATOM 78 CB GLU A 6 -2.240 -6.095 5.317 1.00 0.00 C ATOM 79 CG GLU A 6 -3.355 -7.070 5.705 1.00 0.00 C ATOM 80 CD GLU A 6 -3.104 -7.742 7.041 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.470 -8.817 7.055 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.544 -7.192 8.072 1.00 0.00 O ATOM 0 H GLU A 6 -4.460 -5.182 4.470 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.684 -4.585 3.889 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.296 -6.640 5.291 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.151 -5.341 6.099 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.303 -6.534 5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.451 -7.832 4.932 1.00 0.00 H new ATOM 89 N GLY A 7 -1.257 -5.970 1.919 1.00 0.00 N ATOM 90 CA GLY A 7 -0.936 -6.783 0.753 1.00 0.00 C ATOM 91 C GLY A 7 -1.502 -6.206 -0.534 1.00 0.00 C ATOM 92 O GLY A 7 -1.457 -6.858 -1.583 1.00 0.00 O ATOM 0 H GLY A 7 -0.708 -5.115 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.147 -6.871 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.326 -7.790 0.898 1.00 0.00 H new ATOM 96 N GLU A 8 -2.034 -4.981 -0.447 1.00 0.00 N ATOM 97 CA GLU A 8 -2.616 -4.291 -1.597 1.00 0.00 C ATOM 98 C GLU A 8 -1.834 -3.017 -1.909 1.00 0.00 C ATOM 99 O GLU A 8 -1.137 -2.480 -1.043 1.00 0.00 O ATOM 100 CB GLU A 8 -4.092 -3.953 -1.333 1.00 0.00 C ATOM 101 CG GLU A 8 -5.034 -5.153 -1.411 1.00 0.00 C ATOM 102 CD GLU A 8 -5.358 -5.562 -2.838 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.620 -6.399 -3.398 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.351 -5.045 -3.393 1.00 0.00 O ATOM 0 H GLU A 8 -2.072 -4.445 0.420 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.559 -4.956 -2.459 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.178 -3.502 -0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.416 -3.204 -2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.582 -5.997 -0.891 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.960 -4.915 -0.888 1.00 0.00 H new ATOM 111 N SER A 9 -1.967 -2.534 -3.151 1.00 0.00 N ATOM 112 CA SER A 9 -1.270 -1.327 -3.605 1.00 0.00 C ATOM 113 C SER A 9 -1.976 -0.055 -3.140 1.00 0.00 C ATOM 114 O SER A 9 -3.195 0.077 -3.287 1.00 0.00 O ATOM 115 CB SER A 9 -1.154 -1.335 -5.127 1.00 0.00 C ATOM 116 OG SER A 9 -2.428 -1.446 -5.742 1.00 0.00 O ATOM 0 H SER A 9 -2.556 -2.966 -3.863 1.00 0.00 H new ATOM 0 HA SER A 9 -0.274 -1.332 -3.162 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.665 -0.420 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.523 -2.166 -5.441 1.00 0.00 H new ATOM 0 HG SER A 9 -2.336 -1.321 -6.710 1.00 0.00 H new ATOM 122 N CYS A 10 -1.194 0.872 -2.581 1.00 0.00 N ATOM 123 CA CYS A 10 -1.724 2.144 -2.091 1.00 0.00 C ATOM 124 C CYS A 10 -1.452 3.275 -3.098 1.00 0.00 C ATOM 125 O CYS A 10 -1.297 4.445 -2.725 1.00 0.00 O ATOM 126 CB CYS A 10 -1.128 2.472 -0.713 1.00 0.00 C ATOM 127 SG CYS A 10 0.669 2.773 -0.710 1.00 0.00 S ATOM 0 H CYS A 10 -0.187 0.763 -2.457 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.805 2.052 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.631 3.354 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.345 1.648 -0.033 1.00 0.00 H new ATOM 132 N GLU A 11 -1.425 2.906 -4.388 1.00 0.00 N ATOM 133 CA GLU A 11 -1.179 3.857 -5.481 1.00 0.00 C ATOM 134 C GLU A 11 -2.477 4.539 -5.945 1.00 0.00 C ATOM 135 O GLU A 11 -2.436 5.512 -6.705 1.00 0.00 O ATOM 136 CB GLU A 11 -0.479 3.144 -6.660 1.00 0.00 C ATOM 137 CG GLU A 11 -1.301 2.040 -7.337 1.00 0.00 C ATOM 138 CD GLU A 11 -2.020 2.528 -8.580 1.00 0.00 C ATOM 139 OE1 GLU A 11 -3.172 2.994 -8.453 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.430 2.446 -9.678 1.00 0.00 O ATOM 0 H GLU A 11 -1.572 1.946 -4.701 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.521 4.640 -5.103 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.215 3.890 -7.410 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.454 2.711 -6.299 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.642 1.213 -7.604 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.032 1.650 -6.629 1.00 0.00 H new ATOM 147 N VAL A 12 -3.616 4.016 -5.476 1.00 0.00 N ATOM 148 CA VAL A 12 -4.928 4.548 -5.832 1.00 0.00 C ATOM 149 C VAL A 12 -5.685 4.978 -4.564 1.00 0.00 C ATOM 150 O VAL A 12 -6.389 5.992 -4.566 1.00 0.00 O ATOM 151 CB VAL A 12 -5.742 3.512 -6.686 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.072 2.228 -5.913 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.007 4.136 -7.270 1.00 0.00 C ATOM 0 H VAL A 12 -3.650 3.217 -4.843 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.795 5.433 -6.455 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.090 3.224 -7.511 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.635 1.551 -6.555 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.147 1.745 -5.599 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.669 2.475 -5.035 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.544 3.389 -7.855 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.645 4.491 -6.460 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.736 4.974 -7.912 1.00 0.00 H new ATOM 163 N TYR A 13 -5.522 4.189 -3.494 1.00 0.00 N ATOM 164 CA TYR A 13 -6.159 4.466 -2.213 1.00 0.00 C ATOM 165 C TYR A 13 -5.181 4.248 -1.048 1.00 0.00 C ATOM 166 O TYR A 13 -4.250 3.448 -1.165 1.00 0.00 O ATOM 167 CB TYR A 13 -7.393 3.583 -2.019 1.00 0.00 C ATOM 168 CG TYR A 13 -8.654 4.132 -2.653 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.913 3.955 -4.008 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.588 4.827 -1.894 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.063 4.454 -4.587 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.742 5.329 -2.466 1.00 0.00 C ATOM 173 CZ TYR A 13 -10.974 5.140 -3.812 1.00 0.00 C ATOM 174 OH TYR A 13 -12.122 5.638 -4.385 1.00 0.00 O ATOM 0 H TYR A 13 -4.947 3.347 -3.498 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.466 5.512 -2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.190 2.597 -2.436 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.565 3.448 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.202 3.418 -4.618 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.409 4.977 -0.840 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.248 4.308 -5.641 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.458 5.866 -1.862 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.657 6.094 -3.702 1.00 0.00 H new ATOM 184 N PRO A 14 -5.383 4.960 0.103 1.00 0.00 N ATOM 185 CA PRO A 14 -4.516 4.839 1.298 1.00 0.00 C ATOM 186 C PRO A 14 -4.664 3.477 2.000 1.00 0.00 C ATOM 187 O PRO A 14 -5.326 2.581 1.474 1.00 0.00 O ATOM 188 CB PRO A 14 -5.015 5.977 2.204 1.00 0.00 C ATOM 189 CG PRO A 14 -6.424 6.224 1.788 1.00 0.00 C ATOM 190 CD PRO A 14 -6.467 5.949 0.316 1.00 0.00 C ATOM 0 HA PRO A 14 -3.457 4.905 1.047 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.959 5.695 3.256 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.406 6.873 2.081 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.111 5.573 2.328 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.721 7.250 2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.435 5.551 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.299 6.856 -0.264 1.00 0.00 H new ATOM 198 N CYS A 15 -4.042 3.331 3.183 1.00 0.00 N ATOM 199 CA CYS A 15 -4.128 2.086 3.953 1.00 0.00 C ATOM 200 C CYS A 15 -5.440 2.040 4.756 1.00 0.00 C ATOM 201 O CYS A 15 -6.198 3.016 4.761 1.00 0.00 O ATOM 202 CB CYS A 15 -2.913 1.934 4.872 1.00 0.00 C ATOM 203 SG CYS A 15 -1.302 2.071 4.018 1.00 0.00 S ATOM 0 H CYS A 15 -3.478 4.058 3.622 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.128 1.247 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.964 2.695 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.967 0.965 5.369 1.00 0.00 H new ATOM 208 N CYS A 16 -5.701 0.912 5.431 1.00 0.00 N ATOM 209 CA CYS A 16 -6.942 0.745 6.190 1.00 0.00 C ATOM 210 C CYS A 16 -6.700 0.594 7.697 1.00 0.00 C ATOM 211 O CYS A 16 -7.259 1.354 8.492 1.00 0.00 O ATOM 212 CB CYS A 16 -7.715 -0.462 5.653 1.00 0.00 C ATOM 213 SG CYS A 16 -7.978 -0.434 3.848 1.00 0.00 S ATOM 0 H CYS A 16 -5.073 0.109 5.465 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.530 1.653 6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.176 -1.372 5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.684 -0.510 6.150 1.00 0.00 H new ATOM 218 N ASP A 17 -5.871 -0.386 8.080 1.00 0.00 N ATOM 219 CA ASP A 17 -5.571 -0.657 9.495 1.00 0.00 C ATOM 220 C ASP A 17 -4.429 0.231 10.030 1.00 0.00 C ATOM 221 O ASP A 17 -3.904 -0.010 11.125 1.00 0.00 O ATOM 222 CB ASP A 17 -5.222 -2.144 9.667 1.00 0.00 C ATOM 223 CG ASP A 17 -5.506 -2.658 11.068 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.637 -3.127 11.311 1.00 0.00 O ATOM 225 OD2 ASP A 17 -4.594 -2.591 11.920 1.00 0.00 O ATOM 0 H ASP A 17 -5.393 -1.008 7.427 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.459 -0.416 10.080 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.792 -2.732 8.947 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.167 -2.294 9.437 1.00 0.00 H new ATOM 230 N GLY A 18 -4.068 1.269 9.261 1.00 0.00 N ATOM 231 CA GLY A 18 -2.995 2.176 9.659 1.00 0.00 C ATOM 232 C GLY A 18 -1.630 1.701 9.188 1.00 0.00 C ATOM 233 O GLY A 18 -0.627 1.883 9.884 1.00 0.00 O ATOM 0 H GLY A 18 -4.503 1.496 8.367 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.192 3.168 9.252 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.988 2.272 10.745 1.00 0.00 H new ATOM 237 N LEU A 19 -1.608 1.088 7.998 1.00 0.00 N ATOM 238 CA LEU A 19 -0.384 0.556 7.391 1.00 0.00 C ATOM 239 C LEU A 19 0.439 1.664 6.723 1.00 0.00 C ATOM 240 O LEU A 19 -0.048 2.783 6.530 1.00 0.00 O ATOM 241 CB LEU A 19 -0.748 -0.520 6.356 1.00 0.00 C ATOM 242 CG LEU A 19 -1.649 -1.659 6.868 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.658 -2.072 5.806 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.814 -2.856 7.289 1.00 0.00 C ATOM 0 H LEU A 19 -2.442 0.947 7.428 1.00 0.00 H new ATOM 0 HA LEU A 19 0.225 0.118 8.182 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.246 -0.036 5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.174 -0.955 5.972 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.194 -1.290 7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.283 -2.878 6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.285 -1.218 5.548 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.130 -2.416 4.917 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.470 -3.649 7.647 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.240 -3.218 6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.132 -2.561 8.086 1.00 0.00 H new ATOM 256 N ILE A 20 1.688 1.334 6.387 1.00 0.00 N ATOM 257 CA ILE A 20 2.604 2.275 5.742 1.00 0.00 C ATOM 258 C ILE A 20 2.833 1.875 4.283 1.00 0.00 C ATOM 259 O ILE A 20 2.887 0.688 3.957 1.00 0.00 O ATOM 260 CB ILE A 20 3.974 2.344 6.490 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.775 2.821 7.939 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.966 3.265 5.767 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.616 2.068 8.953 1.00 0.00 C ATOM 0 H ILE A 20 2.091 0.412 6.554 1.00 0.00 H new ATOM 0 HA ILE A 20 2.144 3.263 5.781 1.00 0.00 H new ATOM 0 HB ILE A 20 4.392 1.337 6.499 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.015 3.883 7.998 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.723 2.717 8.205 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.907 3.288 6.316 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.143 2.890 4.759 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.553 4.272 5.712 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.421 2.461 9.951 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.360 1.009 8.923 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.672 2.193 8.714 1.00 0.00 H new ATOM 275 N CYS A 21 2.974 2.886 3.420 1.00 0.00 N ATOM 276 CA CYS A 21 3.227 2.675 1.996 1.00 0.00 C ATOM 277 C CYS A 21 4.714 2.424 1.755 1.00 0.00 C ATOM 278 O CYS A 21 5.536 3.347 1.802 1.00 0.00 O ATOM 279 CB CYS A 21 2.752 3.888 1.196 1.00 0.00 C ATOM 280 SG CYS A 21 0.953 3.947 0.924 1.00 0.00 S ATOM 0 H CYS A 21 2.916 3.868 3.690 1.00 0.00 H new ATOM 0 HA CYS A 21 2.672 1.798 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.059 4.795 1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.254 3.890 0.229 1.00 0.00 H new ATOM 285 N TYR A 22 5.047 1.151 1.520 1.00 0.00 N ATOM 286 CA TYR A 22 6.422 0.733 1.280 1.00 0.00 C ATOM 287 C TYR A 22 6.843 0.997 -0.168 1.00 0.00 C ATOM 288 O TYR A 22 6.047 0.789 -1.081 1.00 0.00 O ATOM 289 CB TYR A 22 6.582 -0.749 1.600 1.00 0.00 C ATOM 290 CG TYR A 22 6.789 -1.029 3.070 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.065 -1.043 3.613 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.712 -1.275 3.913 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.266 -1.294 4.955 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.905 -1.528 5.257 1.00 0.00 C ATOM 295 CZ TYR A 22 7.183 -1.537 5.773 1.00 0.00 C ATOM 296 OH TYR A 22 7.379 -1.788 7.112 1.00 0.00 O ATOM 0 H TYR A 22 4.371 0.388 1.492 1.00 0.00 H new ATOM 0 HA TYR A 22 7.067 1.320 1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.696 -1.284 1.257 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.430 -1.144 1.040 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.916 -0.854 2.975 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.709 -1.268 3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.266 -1.300 5.362 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.059 -1.718 5.900 1.00 0.00 H new ATOM 0 HH TYR A 22 6.538 -1.654 7.597 1.00 0.00 H new ATOM 306 N PRO A 23 8.107 1.460 -0.393 1.00 0.00 N ATOM 307 CA PRO A 23 8.629 1.747 -1.746 1.00 0.00 C ATOM 308 C PRO A 23 8.855 0.462 -2.563 1.00 0.00 C ATOM 309 O PRO A 23 9.988 0.109 -2.918 1.00 0.00 O ATOM 310 CB PRO A 23 9.949 2.484 -1.462 1.00 0.00 C ATOM 311 CG PRO A 23 10.380 2.019 -0.111 1.00 0.00 C ATOM 312 CD PRO A 23 9.115 1.744 0.656 1.00 0.00 C ATOM 0 HA PRO A 23 7.936 2.332 -2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.700 2.249 -2.216 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.807 3.565 -1.479 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.994 1.122 -0.185 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.982 2.778 0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.235 0.897 1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.825 2.600 1.265 1.00 0.00 H new ATOM 320 N THR A 24 7.748 -0.225 -2.851 1.00 0.00 N ATOM 321 CA THR A 24 7.771 -1.481 -3.598 1.00 0.00 C ATOM 322 C THR A 24 7.515 -1.236 -5.081 1.00 0.00 C ATOM 323 O THR A 24 6.835 -0.273 -5.448 1.00 0.00 O ATOM 324 CB THR A 24 6.724 -2.485 -3.050 1.00 0.00 C ATOM 325 OG1 THR A 24 5.394 -2.005 -3.290 1.00 0.00 O ATOM 326 CG2 THR A 24 6.908 -2.708 -1.553 1.00 0.00 C ATOM 0 H THR A 24 6.813 0.074 -2.573 1.00 0.00 H new ATOM 0 HA THR A 24 8.764 -1.912 -3.473 1.00 0.00 H new ATOM 0 HB THR A 24 6.873 -3.430 -3.572 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.176 -2.107 -4.240 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.160 -3.416 -1.196 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.905 -3.107 -1.364 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.791 -1.761 -1.027 1.00 0.00 H new ATOM 334 N PHE A 25 8.063 -2.112 -5.923 1.00 0.00 N ATOM 335 CA PHE A 25 7.902 -1.988 -7.364 1.00 0.00 C ATOM 336 C PHE A 25 6.927 -3.029 -7.917 1.00 0.00 C ATOM 337 O PHE A 25 6.888 -4.162 -7.426 1.00 0.00 O ATOM 338 CB PHE A 25 9.258 -2.102 -8.067 1.00 0.00 C ATOM 339 CG PHE A 25 9.858 -0.773 -8.442 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.476 0.026 -7.490 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.806 -0.325 -9.753 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.028 1.244 -7.839 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.354 0.892 -10.107 1.00 0.00 C ATOM 344 CZ PHE A 25 10.966 1.678 -9.150 1.00 0.00 C ATOM 0 H PHE A 25 8.621 -2.913 -5.628 1.00 0.00 H new ATOM 0 HA PHE A 25 7.481 -1.002 -7.563 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.952 -2.633 -7.415 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.141 -2.705 -8.967 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.526 -0.308 -6.464 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.331 -0.935 -10.507 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.507 1.856 -7.089 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.304 1.229 -11.132 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.395 2.630 -9.426 1.00 0.00 H new ATOM 354 N PRO A 26 6.119 -2.655 -8.953 1.00 0.00 N ATOM 355 CA PRO A 26 6.132 -1.310 -9.570 1.00 0.00 C ATOM 356 C PRO A 26 5.401 -0.255 -8.731 1.00 0.00 C ATOM 357 O PRO A 26 5.780 0.921 -8.737 1.00 0.00 O ATOM 358 CB PRO A 26 5.407 -1.507 -10.908 1.00 0.00 C ATOM 359 CG PRO A 26 5.076 -2.966 -11.006 1.00 0.00 C ATOM 360 CD PRO A 26 5.125 -3.517 -9.609 1.00 0.00 C ATOM 0 HA PRO A 26 7.152 -0.938 -9.668 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.502 -0.901 -10.951 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.039 -1.196 -11.740 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.088 -3.110 -11.444 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.788 -3.482 -11.650 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.154 -3.460 -9.118 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.427 -4.564 -9.598 1.00 0.00 H new ATOM 368 N GLU A 27 4.357 -0.688 -8.017 1.00 0.00 N ATOM 369 CA GLU A 27 3.560 0.205 -7.170 1.00 0.00 C ATOM 370 C GLU A 27 3.721 -0.154 -5.680 1.00 0.00 C ATOM 371 O GLU A 27 3.836 -1.336 -5.348 1.00 0.00 O ATOM 372 CB GLU A 27 2.073 0.183 -7.589 1.00 0.00 C ATOM 373 CG GLU A 27 1.475 -1.210 -7.800 1.00 0.00 C ATOM 374 CD GLU A 27 0.228 -1.183 -8.665 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.862 -0.900 -8.129 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.345 -1.449 -9.880 1.00 0.00 O ATOM 0 H GLU A 27 4.043 -1.658 -8.009 1.00 0.00 H new ATOM 0 HA GLU A 27 3.933 1.220 -7.310 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.490 0.699 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.964 0.751 -8.513 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.221 -1.855 -8.264 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.232 -1.648 -6.832 1.00 0.00 H new ATOM 383 N PRO A 28 3.727 0.862 -4.754 1.00 0.00 N ATOM 384 CA PRO A 28 3.887 0.627 -3.296 1.00 0.00 C ATOM 385 C PRO A 28 2.749 -0.191 -2.672 1.00 0.00 C ATOM 386 O PRO A 28 1.642 -0.245 -3.216 1.00 0.00 O ATOM 387 CB PRO A 28 3.914 2.040 -2.699 1.00 0.00 C ATOM 388 CG PRO A 28 3.271 2.918 -3.715 1.00 0.00 C ATOM 389 CD PRO A 28 3.595 2.311 -5.051 1.00 0.00 C ATOM 0 HA PRO A 28 4.783 0.039 -3.096 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.374 2.076 -1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.936 2.360 -2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.193 2.969 -3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.651 3.937 -3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.806 2.501 -5.779 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.516 2.721 -5.465 1.00 0.00 H new ATOM 397 N ILE A 29 3.046 -0.821 -1.531 1.00 0.00 N ATOM 398 CA ILE A 29 2.072 -1.646 -0.807 1.00 0.00 C ATOM 399 C ILE A 29 1.908 -1.122 0.626 1.00 0.00 C ATOM 400 O ILE A 29 2.820 -0.495 1.175 1.00 0.00 O ATOM 401 CB ILE A 29 2.499 -3.158 -0.776 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.022 -3.652 -2.157 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.361 -4.063 -0.282 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.069 -3.469 -3.340 1.00 0.00 C ATOM 0 H ILE A 29 3.962 -0.775 -1.085 1.00 0.00 H new ATOM 0 HA ILE A 29 1.121 -1.579 -1.335 1.00 0.00 H new ATOM 0 HB ILE A 29 3.322 -3.226 -0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.951 -3.127 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.266 -4.711 -2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.697 -5.100 -0.276 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.074 -3.768 0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.503 -3.964 -0.947 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.539 -3.848 -4.248 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.146 -4.018 -3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.842 -2.410 -3.464 1.00 0.00 H new ATOM 416 N CYS A 30 0.737 -1.391 1.215 1.00 0.00 N ATOM 417 CA CYS A 30 0.429 -0.963 2.577 1.00 0.00 C ATOM 418 C CYS A 30 0.838 -2.038 3.594 1.00 0.00 C ATOM 419 O CYS A 30 0.344 -3.170 3.544 1.00 0.00 O ATOM 420 CB CYS A 30 -1.070 -0.665 2.699 1.00 0.00 C ATOM 421 SG CYS A 30 -1.541 1.045 2.277 1.00 0.00 S ATOM 0 H CYS A 30 -0.016 -1.908 0.762 1.00 0.00 H new ATOM 0 HA CYS A 30 0.996 -0.058 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.617 -1.349 2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.386 -0.873 3.721 1.00 0.00 H new ATOM 426 N GLY A 31 1.751 -1.672 4.500 1.00 0.00 N ATOM 427 CA GLY A 31 2.227 -2.601 5.518 1.00 0.00 C ATOM 428 C GLY A 31 2.745 -1.903 6.763 1.00 0.00 C ATOM 429 O GLY A 31 3.352 -0.834 6.671 1.00 0.00 O ATOM 0 H GLY A 31 2.170 -0.743 4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.415 -3.273 5.796 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.021 -3.217 5.097 1.00 0.00 H new ATOM 433 N VAL A 32 2.501 -2.521 7.926 1.00 0.00 N ATOM 434 CA VAL A 32 2.946 -1.977 9.219 1.00 0.00 C ATOM 435 C VAL A 32 4.343 -2.492 9.587 1.00 0.00 C ATOM 436 O VAL A 32 4.480 -3.707 9.846 1.00 0.00 O ATOM 437 CB VAL A 32 1.954 -2.286 10.387 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.813 -1.278 10.414 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.389 -3.706 10.309 1.00 0.00 C ATOM 440 OXT VAL A 32 5.286 -1.673 9.610 1.00 0.00 O ATOM 0 H VAL A 32 1.995 -3.404 7.999 1.00 0.00 H new ATOM 0 HA VAL A 32 2.977 -0.895 9.089 1.00 0.00 H new ATOM 0 HB VAL A 32 2.527 -2.205 11.311 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.137 -1.515 11.236 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.217 -0.275 10.554 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.267 -1.321 9.471 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.706 -3.872 11.142 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.853 -3.833 9.369 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.206 -4.426 10.361 1.00 0.00 H new