USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 1 GLY N :NH3+ 178:sc= 1.04 (180deg=0.945) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.368 K(o=0.37,f=-5.5!) USER MOD Single : A 13 SER OG : rot 63:sc= 1.33 USER MOD Single : A 16 SER OG : rot -59:sc= 1.31 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.991 9.739 28.838 1.00 0.00 N ATOM 2 CA GLY A 1 31.348 11.039 28.252 1.00 0.00 C ATOM 3 C GLY A 1 31.206 12.138 29.283 1.00 0.00 C ATOM 4 O GLY A 1 31.606 11.942 30.429 1.00 0.00 O ATOM 0 H1 GLY A 1 31.060 8.999 28.110 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.643 9.519 29.618 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.017 9.777 29.201 1.00 0.00 H new ATOM 0 HA2 GLY A 1 32.373 11.009 27.881 1.00 0.00 H new ATOM 0 HA3 GLY A 1 30.706 11.248 27.397 1.00 0.00 H new ATOM 10 N SER A 2 30.626 13.285 28.912 1.00 0.00 N ATOM 11 CA SER A 2 30.545 14.493 29.761 1.00 0.00 C ATOM 12 C SER A 2 29.351 14.532 30.734 1.00 0.00 C ATOM 13 O SER A 2 29.139 15.540 31.406 1.00 0.00 O ATOM 14 CB SER A 2 30.548 15.753 28.888 1.00 0.00 C ATOM 15 OG SER A 2 31.702 15.795 28.061 1.00 0.00 O ATOM 0 H SER A 2 30.190 13.408 27.998 1.00 0.00 H new ATOM 0 HA SER A 2 31.432 14.455 30.393 1.00 0.00 H new ATOM 0 HB2 SER A 2 29.651 15.773 28.269 1.00 0.00 H new ATOM 0 HB3 SER A 2 30.518 16.639 29.522 1.00 0.00 H new ATOM 0 HG SER A 2 31.682 16.606 27.512 1.00 0.00 H new ATOM 21 N ALA A 3 28.566 13.455 30.801 1.00 0.00 N ATOM 22 CA ALA A 3 27.416 13.217 31.677 1.00 0.00 C ATOM 23 C ALA A 3 26.254 14.239 31.704 1.00 0.00 C ATOM 24 O ALA A 3 25.321 14.038 32.488 1.00 0.00 O ATOM 25 CB ALA A 3 27.935 12.854 33.077 1.00 0.00 C ATOM 0 H ALA A 3 28.733 12.656 30.189 1.00 0.00 H new ATOM 0 HA ALA A 3 26.889 12.386 31.208 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.091 12.673 33.742 1.00 0.00 H new ATOM 0 HB2 ALA A 3 28.548 11.955 33.016 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.535 13.676 33.467 1.00 0.00 H new ATOM 31 N PHE A 4 26.235 15.280 30.865 1.00 0.00 N ATOM 32 CA PHE A 4 25.268 16.392 30.957 1.00 0.00 C ATOM 33 C PHE A 4 24.839 16.980 29.598 1.00 0.00 C ATOM 34 O PHE A 4 25.217 18.095 29.224 1.00 0.00 O ATOM 35 CB PHE A 4 25.829 17.485 31.886 1.00 0.00 C ATOM 36 CG PHE A 4 25.746 17.187 33.371 1.00 0.00 C ATOM 37 CD1 PHE A 4 24.517 17.340 34.045 1.00 0.00 C ATOM 38 CD2 PHE A 4 26.894 16.816 34.095 1.00 0.00 C ATOM 39 CE1 PHE A 4 24.438 17.131 35.431 1.00 0.00 C ATOM 40 CE2 PHE A 4 26.817 16.618 35.487 1.00 0.00 C ATOM 41 CZ PHE A 4 25.591 16.779 36.155 1.00 0.00 C ATOM 0 H PHE A 4 26.895 15.380 30.094 1.00 0.00 H new ATOM 0 HA PHE A 4 24.353 15.975 31.378 1.00 0.00 H new ATOM 0 HB2 PHE A 4 26.873 17.657 31.626 1.00 0.00 H new ATOM 0 HB3 PHE A 4 25.294 18.414 31.689 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.632 17.619 33.492 1.00 0.00 H new ATOM 0 HD2 PHE A 4 27.835 16.683 33.583 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.492 17.240 35.941 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.701 16.342 36.042 1.00 0.00 H new ATOM 0 HZ PHE A 4 25.534 16.632 37.224 1.00 0.00 H new ATOM 51 N CYS A 5 23.962 16.270 28.884 1.00 0.00 N ATOM 52 CA CYS A 5 23.196 16.841 27.771 1.00 0.00 C ATOM 53 C CYS A 5 21.734 16.365 27.754 1.00 0.00 C ATOM 54 O CYS A 5 21.452 15.193 28.009 1.00 0.00 O ATOM 55 CB CYS A 5 23.927 16.539 26.461 1.00 0.00 C ATOM 56 SG CYS A 5 23.273 17.358 24.978 1.00 0.00 S ATOM 0 H CYS A 5 23.762 15.285 29.060 1.00 0.00 H new ATOM 0 HA CYS A 5 23.137 17.922 27.902 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.973 16.823 26.578 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.906 15.462 26.296 1.00 0.00 H new ATOM 61 N ASN A 6 20.821 17.278 27.411 1.00 0.00 N ATOM 62 CA ASN A 6 19.426 17.002 27.062 1.00 0.00 C ATOM 63 C ASN A 6 19.148 17.573 25.662 1.00 0.00 C ATOM 64 O ASN A 6 19.457 18.736 25.393 1.00 0.00 O ATOM 65 CB ASN A 6 18.492 17.616 28.123 1.00 0.00 C ATOM 66 CG ASN A 6 17.028 17.537 27.726 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.465 18.478 27.186 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.372 16.421 27.932 1.00 0.00 N ATOM 0 H ASN A 6 21.044 18.272 27.367 1.00 0.00 H new ATOM 0 HA ASN A 6 19.240 15.928 27.044 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.636 17.099 29.072 1.00 0.00 H new ATOM 0 HB3 ASN A 6 18.766 18.659 28.283 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.397 16.341 27.642 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.836 15.632 28.382 1.00 0.00 H new ATOM 75 N LEU A 7 18.551 16.775 24.778 1.00 0.00 N ATOM 76 CA LEU A 7 18.314 17.156 23.382 1.00 0.00 C ATOM 77 C LEU A 7 17.402 18.376 23.242 1.00 0.00 C ATOM 78 O LEU A 7 17.713 19.232 22.429 1.00 0.00 O ATOM 79 CB LEU A 7 17.756 15.923 22.661 1.00 0.00 C ATOM 80 CG LEU A 7 17.552 16.066 21.145 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.847 16.392 20.400 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.028 14.732 20.618 1.00 0.00 C ATOM 0 H LEU A 7 18.215 15.840 25.009 1.00 0.00 H new ATOM 0 HA LEU A 7 19.252 17.469 22.923 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.431 15.086 22.840 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.799 15.664 23.114 1.00 0.00 H new ATOM 0 HG LEU A 7 16.857 16.889 20.976 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.641 16.481 19.333 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.253 17.333 20.771 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.572 15.594 20.564 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.873 14.802 19.541 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.754 13.947 20.830 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.083 14.494 21.106 1.00 0.00 H new ATOM 94 N ALA A 8 16.359 18.542 24.060 1.00 0.00 N ATOM 95 CA ALA A 8 15.523 19.744 23.992 1.00 0.00 C ATOM 96 C ALA A 8 16.265 21.006 24.479 1.00 0.00 C ATOM 97 O ALA A 8 16.133 22.069 23.866 1.00 0.00 O ATOM 98 CB ALA A 8 14.237 19.497 24.777 1.00 0.00 C ATOM 0 H ALA A 8 16.075 17.867 24.770 1.00 0.00 H new ATOM 0 HA ALA A 8 15.274 19.939 22.949 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.607 20.386 24.733 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.703 18.652 24.343 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.482 19.277 25.816 1.00 0.00 H new ATOM 104 N ARG A 9 17.100 20.906 25.528 1.00 0.00 N ATOM 105 CA ARG A 9 17.987 21.976 25.991 1.00 0.00 C ATOM 106 C ARG A 9 19.022 22.389 24.944 1.00 0.00 C ATOM 107 O ARG A 9 19.316 23.573 24.783 1.00 0.00 O ATOM 108 CB ARG A 9 18.663 21.436 27.258 1.00 0.00 C ATOM 109 CG ARG A 9 19.250 22.537 28.134 1.00 0.00 C ATOM 110 CD ARG A 9 20.774 22.696 27.992 1.00 0.00 C ATOM 111 NE ARG A 9 21.505 21.663 28.754 1.00 0.00 N ATOM 112 CZ ARG A 9 22.715 21.183 28.521 1.00 0.00 C ATOM 113 NH1 ARG A 9 23.458 21.525 27.511 1.00 0.00 N ATOM 114 NH2 ARG A 9 23.215 20.296 29.322 1.00 0.00 N ATOM 0 H ARG A 9 17.175 20.057 26.088 1.00 0.00 H new ATOM 0 HA ARG A 9 17.415 22.883 26.186 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.936 20.867 27.837 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.456 20.744 26.974 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.770 23.483 27.883 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.012 22.325 29.176 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.050 22.635 26.939 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.071 23.685 28.342 1.00 0.00 H new ATOM 0 HE ARG A 9 21.016 21.272 29.559 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.116 22.207 26.834 1.00 0.00 H new ATOM 0 HH12 ARG A 9 24.383 21.112 27.396 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.676 19.973 30.125 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.148 19.921 29.149 1.00 0.00 H new ATOM 128 N CYS A 10 19.555 21.411 24.220 1.00 0.00 N ATOM 129 CA CYS A 10 20.554 21.586 23.173 1.00 0.00 C ATOM 130 C CYS A 10 19.922 22.096 21.879 1.00 0.00 C ATOM 131 O CYS A 10 20.491 22.963 21.232 1.00 0.00 O ATOM 132 CB CYS A 10 21.262 20.257 22.914 1.00 0.00 C ATOM 133 SG CYS A 10 22.708 20.369 21.825 1.00 0.00 S ATOM 0 H CYS A 10 19.292 20.435 24.352 1.00 0.00 H new ATOM 0 HA CYS A 10 21.275 22.330 23.511 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.575 19.835 23.869 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.548 19.559 22.477 1.00 0.00 H new ATOM 138 N GLU A 11 18.728 21.619 21.522 1.00 0.00 N ATOM 139 CA GLU A 11 18.008 22.083 20.335 1.00 0.00 C ATOM 140 C GLU A 11 17.677 23.577 20.463 1.00 0.00 C ATOM 141 O GLU A 11 17.974 24.351 19.556 1.00 0.00 O ATOM 142 CB GLU A 11 16.744 21.243 20.076 1.00 0.00 C ATOM 143 CG GLU A 11 17.085 19.942 19.326 1.00 0.00 C ATOM 144 CD GLU A 11 15.886 19.009 19.072 1.00 0.00 C ATOM 145 OE1 GLU A 11 14.779 19.200 19.640 1.00 0.00 O ATOM 146 OE2 GLU A 11 16.043 18.061 18.268 1.00 0.00 O ATOM 0 H GLU A 11 18.233 20.899 22.048 1.00 0.00 H new ATOM 0 HA GLU A 11 18.657 21.951 19.469 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.262 21.004 21.024 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.030 21.825 19.494 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.536 20.199 18.368 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.837 19.397 19.896 1.00 0.00 H new ATOM 153 N LEU A 12 17.178 23.998 21.632 1.00 0.00 N ATOM 154 CA LEU A 12 16.953 25.404 21.987 1.00 0.00 C ATOM 155 C LEU A 12 18.253 26.220 22.008 1.00 0.00 C ATOM 156 O LEU A 12 18.316 27.325 21.467 1.00 0.00 O ATOM 157 CB LEU A 12 16.289 25.416 23.373 1.00 0.00 C ATOM 158 CG LEU A 12 15.811 26.796 23.864 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.723 27.395 22.971 1.00 0.00 C ATOM 160 CD2 LEU A 12 15.254 26.665 25.281 1.00 0.00 C ATOM 0 H LEU A 12 16.913 23.353 22.376 1.00 0.00 H new ATOM 0 HA LEU A 12 16.318 25.872 21.234 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.434 24.740 23.354 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.996 25.015 24.100 1.00 0.00 H new ATOM 0 HG LEU A 12 16.674 27.461 23.836 1.00 0.00 H new ATOM 0 HD11 LEU A 12 14.424 28.367 23.364 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.109 27.516 21.959 1.00 0.00 H new ATOM 0 HD13 LEU A 12 13.860 26.730 22.953 1.00 0.00 H new ATOM 0 HD21 LEU A 12 14.915 27.640 25.630 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.415 25.969 25.279 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.034 26.292 25.945 1.00 0.00 H new ATOM 172 N SER A 13 19.309 25.657 22.604 1.00 0.00 N ATOM 173 CA SER A 13 20.626 26.306 22.669 1.00 0.00 C ATOM 174 C SER A 13 21.180 26.557 21.269 1.00 0.00 C ATOM 175 O SER A 13 21.533 27.689 20.945 1.00 0.00 O ATOM 176 CB SER A 13 21.639 25.471 23.453 1.00 0.00 C ATOM 177 OG SER A 13 21.273 25.380 24.818 1.00 0.00 O ATOM 0 H SER A 13 19.277 24.742 23.054 1.00 0.00 H new ATOM 0 HA SER A 13 20.477 27.254 23.186 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.703 24.472 23.022 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.629 25.919 23.367 1.00 0.00 H new ATOM 0 HG SER A 13 20.415 24.913 24.896 1.00 0.00 H new ATOM 183 N CYS A 14 21.188 25.535 20.410 1.00 0.00 N ATOM 184 CA CYS A 14 21.653 25.678 19.028 1.00 0.00 C ATOM 185 C CYS A 14 20.731 26.601 18.198 1.00 0.00 C ATOM 186 O CYS A 14 21.233 27.418 17.420 1.00 0.00 O ATOM 187 CB CYS A 14 21.839 24.284 18.417 1.00 0.00 C ATOM 188 SG CYS A 14 23.050 23.228 19.266 1.00 0.00 S ATOM 0 H CYS A 14 20.876 24.594 20.649 1.00 0.00 H new ATOM 0 HA CYS A 14 22.621 26.179 19.018 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.875 23.774 18.412 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.145 24.398 17.377 1.00 0.00 H new ATOM 193 N ARG A 15 19.405 26.595 18.433 1.00 0.00 N ATOM 194 CA ARG A 15 18.457 27.528 17.787 1.00 0.00 C ATOM 195 C ARG A 15 18.814 28.991 18.064 1.00 0.00 C ATOM 196 O ARG A 15 18.757 29.815 17.148 1.00 0.00 O ATOM 197 CB ARG A 15 17.011 27.203 18.213 1.00 0.00 C ATOM 198 CG ARG A 15 15.987 28.037 17.423 1.00 0.00 C ATOM 199 CD ARG A 15 14.524 27.784 17.823 1.00 0.00 C ATOM 200 NE ARG A 15 14.069 26.401 17.581 1.00 0.00 N ATOM 201 CZ ARG A 15 13.861 25.812 16.416 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.030 26.432 15.281 1.00 0.00 N ATOM 203 NH2 ARG A 15 13.478 24.568 16.362 1.00 0.00 N ATOM 0 H ARG A 15 18.958 25.942 19.077 1.00 0.00 H new ATOM 0 HA ARG A 15 18.534 27.391 16.708 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.815 26.142 18.057 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.893 27.396 19.279 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.212 29.094 17.562 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.103 27.823 16.361 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.401 28.017 18.881 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.882 28.469 17.269 1.00 0.00 H new ATOM 0 HE ARG A 15 13.895 25.833 18.410 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.333 27.406 15.272 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.859 25.943 14.402 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.336 24.040 17.223 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.320 24.122 15.458 1.00 0.00 H new ATOM 217 N SER A 16 19.274 29.306 19.278 1.00 0.00 N ATOM 218 CA SER A 16 19.730 30.659 19.636 1.00 0.00 C ATOM 219 C SER A 16 20.953 31.147 18.837 1.00 0.00 C ATOM 220 O SER A 16 21.194 32.353 18.776 1.00 0.00 O ATOM 221 CB SER A 16 19.974 30.772 21.147 1.00 0.00 C ATOM 222 OG SER A 16 21.223 30.232 21.539 1.00 0.00 O ATOM 0 H SER A 16 19.342 28.634 20.042 1.00 0.00 H new ATOM 0 HA SER A 16 18.917 31.328 19.355 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.927 31.820 21.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.176 30.255 21.680 1.00 0.00 H new ATOM 0 HG SER A 16 21.264 29.286 21.287 1.00 0.00 H new ATOM 228 N LEU A 17 21.702 30.243 18.185 1.00 0.00 N ATOM 229 CA LEU A 17 22.848 30.569 17.320 1.00 0.00 C ATOM 230 C LEU A 17 22.500 30.488 15.819 1.00 0.00 C ATOM 231 O LEU A 17 23.302 30.920 14.987 1.00 0.00 O ATOM 232 CB LEU A 17 24.066 29.671 17.641 1.00 0.00 C ATOM 233 CG LEU A 17 24.241 29.202 19.092 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.467 28.300 19.211 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.418 30.360 20.078 1.00 0.00 C ATOM 0 H LEU A 17 21.523 29.241 18.246 1.00 0.00 H new ATOM 0 HA LEU A 17 23.110 31.605 17.536 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.007 28.786 17.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.967 30.211 17.352 1.00 0.00 H new ATOM 0 HG LEU A 17 23.326 28.666 19.346 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.580 27.974 20.245 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.342 27.429 18.568 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.356 28.852 18.905 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.537 29.964 21.087 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.303 30.936 19.808 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.540 31.005 20.043 1.00 0.00 H new ATOM 247 N GLY A 18 21.328 29.940 15.472 1.00 0.00 N ATOM 248 CA GLY A 18 20.796 29.843 14.104 1.00 0.00 C ATOM 249 C GLY A 18 20.824 28.451 13.458 1.00 0.00 C ATOM 250 O GLY A 18 20.790 28.364 12.229 1.00 0.00 O ATOM 0 H GLY A 18 20.698 29.535 16.164 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.764 30.195 14.113 1.00 0.00 H new ATOM 0 HA3 GLY A 18 21.360 30.526 13.469 1.00 0.00 H new ATOM 254 N LEU A 19 20.925 27.367 14.235 1.00 0.00 N ATOM 255 CA LEU A 19 21.022 25.992 13.726 1.00 0.00 C ATOM 256 C LEU A 19 20.399 24.944 14.680 1.00 0.00 C ATOM 257 O LEU A 19 19.761 25.301 15.667 1.00 0.00 O ATOM 258 CB LEU A 19 22.489 25.704 13.340 1.00 0.00 C ATOM 259 CG LEU A 19 23.506 25.574 14.486 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.794 24.977 13.914 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.887 26.889 15.166 1.00 0.00 C ATOM 0 H LEU A 19 20.942 27.420 15.253 1.00 0.00 H new ATOM 0 HA LEU A 19 20.414 25.901 12.826 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.511 24.780 12.763 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.827 26.501 12.678 1.00 0.00 H new ATOM 0 HG LEU A 19 23.025 24.953 15.241 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.532 24.875 14.709 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.582 23.997 13.487 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.186 25.634 13.137 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.608 26.693 15.959 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.329 27.563 14.432 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.996 27.350 15.592 1.00 0.00 H new ATOM 273 N LEU A 20 20.549 23.648 14.391 1.00 0.00 N ATOM 274 CA LEU A 20 19.921 22.536 15.123 1.00 0.00 C ATOM 275 C LEU A 20 20.887 21.908 16.144 1.00 0.00 C ATOM 276 O LEU A 20 22.101 22.038 16.007 1.00 0.00 O ATOM 277 CB LEU A 20 19.433 21.511 14.084 1.00 0.00 C ATOM 278 CG LEU A 20 18.520 20.382 14.598 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.240 20.906 15.258 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.113 19.487 13.428 1.00 0.00 C ATOM 0 H LEU A 20 21.130 23.330 13.615 1.00 0.00 H new ATOM 0 HA LEU A 20 19.076 22.901 15.707 1.00 0.00 H new ATOM 0 HB2 LEU A 20 18.900 22.049 13.301 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.308 21.056 13.619 1.00 0.00 H new ATOM 0 HG LEU A 20 19.090 19.833 15.348 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.637 20.065 15.600 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.501 21.536 16.109 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.671 21.490 14.535 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.467 18.687 13.789 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.577 20.079 12.686 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.004 19.055 12.973 1.00 0.00 H new ATOM 292 N GLY A 21 20.369 21.222 17.170 1.00 0.00 N ATOM 293 CA GLY A 21 21.173 20.607 18.238 1.00 0.00 C ATOM 294 C GLY A 21 21.083 19.082 18.327 1.00 0.00 C ATOM 295 O GLY A 21 20.041 18.492 18.032 1.00 0.00 O ATOM 0 H GLY A 21 19.366 21.075 17.285 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.217 20.885 18.091 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.862 21.029 19.194 1.00 0.00 H new ATOM 299 N LYS A 22 22.187 18.461 18.750 1.00 0.00 N ATOM 300 CA LYS A 22 22.355 17.041 19.098 1.00 0.00 C ATOM 301 C LYS A 22 23.169 16.888 20.386 1.00 0.00 C ATOM 302 O LYS A 22 24.023 17.715 20.704 1.00 0.00 O ATOM 303 CB LYS A 22 23.084 16.303 17.957 1.00 0.00 C ATOM 304 CG LYS A 22 22.305 16.271 16.637 1.00 0.00 C ATOM 305 CD LYS A 22 21.043 15.403 16.703 1.00 0.00 C ATOM 306 CE LYS A 22 20.354 15.441 15.333 1.00 0.00 C ATOM 307 NZ LYS A 22 19.419 14.311 15.132 1.00 0.00 N ATOM 0 H LYS A 22 23.059 18.977 18.869 1.00 0.00 H new ATOM 0 HA LYS A 22 21.365 16.611 19.249 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.048 16.782 17.786 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.287 15.279 18.272 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.025 17.288 16.363 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.956 15.896 15.847 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.302 14.378 16.969 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.369 15.772 17.476 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.810 16.380 15.230 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.111 15.424 14.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.982 14.385 14.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 19.939 13.413 15.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.678 14.339 15.862 1.00 0.00 H new ATOM 321 N CYS A 23 22.951 15.792 21.101 1.00 0.00 N ATOM 322 CA CYS A 23 23.748 15.379 22.242 1.00 0.00 C ATOM 323 C CYS A 23 24.766 14.318 21.801 1.00 0.00 C ATOM 324 O CYS A 23 24.376 13.220 21.401 1.00 0.00 O ATOM 325 CB CYS A 23 22.787 14.839 23.300 1.00 0.00 C ATOM 326 SG CYS A 23 21.861 16.087 24.235 1.00 0.00 S ATOM 0 H CYS A 23 22.189 15.147 20.893 1.00 0.00 H new ATOM 0 HA CYS A 23 24.313 16.213 22.660 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.074 14.175 22.811 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.356 14.232 24.005 1.00 0.00 H new ATOM 331 N ILE A 24 26.061 14.634 21.877 1.00 0.00 N ATOM 332 CA ILE A 24 27.180 13.788 21.430 1.00 0.00 C ATOM 333 C ILE A 24 28.188 13.651 22.574 1.00 0.00 C ATOM 334 O ILE A 24 28.728 14.650 23.054 1.00 0.00 O ATOM 335 CB ILE A 24 27.828 14.388 20.160 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.843 14.547 18.980 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.059 13.576 19.713 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.237 13.249 18.436 1.00 0.00 C ATOM 0 H ILE A 24 26.376 15.522 22.267 1.00 0.00 H new ATOM 0 HA ILE A 24 26.819 12.794 21.168 1.00 0.00 H new ATOM 0 HB ILE A 24 28.146 15.390 20.447 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.030 15.201 19.296 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.361 15.053 18.165 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.487 14.028 18.818 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.803 13.574 20.510 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.759 12.551 19.494 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.562 13.480 17.612 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.034 12.596 18.080 1.00 0.00 H new ATOM 0 HD13 ILE A 24 25.683 12.746 19.228 1.00 0.00 H new ATOM 350 N GLY A 25 28.429 12.416 23.021 1.00 0.00 N ATOM 351 CA GLY A 25 29.253 12.124 24.205 1.00 0.00 C ATOM 352 C GLY A 25 28.744 12.812 25.477 1.00 0.00 C ATOM 353 O GLY A 25 29.539 13.388 26.220 1.00 0.00 O ATOM 0 H GLY A 25 28.056 11.581 22.570 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.277 11.046 24.367 1.00 0.00 H new ATOM 0 HA3 GLY A 25 30.278 12.440 24.014 1.00 0.00 H new ATOM 357 N GLU A 26 27.419 12.832 25.671 1.00 0.00 N ATOM 358 CA GLU A 26 26.675 13.589 26.694 1.00 0.00 C ATOM 359 C GLU A 26 27.034 15.083 26.806 1.00 0.00 C ATOM 360 O GLU A 26 26.939 15.666 27.883 1.00 0.00 O ATOM 361 CB GLU A 26 26.691 12.891 28.055 1.00 0.00 C ATOM 362 CG GLU A 26 26.543 11.366 28.026 1.00 0.00 C ATOM 363 CD GLU A 26 27.912 10.702 28.165 1.00 0.00 C ATOM 364 OE1 GLU A 26 28.540 10.863 29.239 1.00 0.00 O ATOM 365 OE2 GLU A 26 28.403 10.068 27.202 1.00 0.00 O ATOM 0 H GLU A 26 26.794 12.284 25.080 1.00 0.00 H new ATOM 0 HA GLU A 26 25.649 13.589 26.326 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.627 13.136 28.557 1.00 0.00 H new ATOM 0 HB3 GLU A 26 25.886 13.303 28.663 1.00 0.00 H new ATOM 0 HG2 GLU A 26 25.889 11.041 28.835 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.073 11.056 27.092 1.00 0.00 H new ATOM 372 N GLU A 27 27.432 15.718 25.704 1.00 0.00 N ATOM 373 CA GLU A 27 27.639 17.154 25.576 1.00 0.00 C ATOM 374 C GLU A 27 26.866 17.695 24.358 1.00 0.00 C ATOM 375 O GLU A 27 26.636 16.978 23.382 1.00 0.00 O ATOM 376 CB GLU A 27 29.147 17.353 25.438 1.00 0.00 C ATOM 377 CG GLU A 27 29.639 18.787 25.351 1.00 0.00 C ATOM 378 CD GLU A 27 29.226 19.638 26.556 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.836 19.516 27.646 1.00 0.00 O ATOM 380 OE2 GLU A 27 28.280 20.448 26.396 1.00 0.00 O ATOM 0 H GLU A 27 27.627 15.218 24.837 1.00 0.00 H new ATOM 0 HA GLU A 27 27.265 17.704 26.440 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.633 16.877 26.290 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.480 16.824 24.545 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.726 18.788 25.269 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.250 19.244 24.441 1.00 0.00 H new ATOM 387 N CYS A 28 26.461 18.963 24.400 1.00 0.00 N ATOM 388 CA CYS A 28 25.713 19.600 23.318 1.00 0.00 C ATOM 389 C CYS A 28 26.634 19.937 22.129 1.00 0.00 C ATOM 390 O CYS A 28 27.769 20.391 22.324 1.00 0.00 O ATOM 391 CB CYS A 28 24.961 20.817 23.873 1.00 0.00 C ATOM 392 SG CYS A 28 23.959 21.743 22.674 1.00 0.00 S ATOM 0 H CYS A 28 26.644 19.581 25.191 1.00 0.00 H new ATOM 0 HA CYS A 28 24.970 18.909 22.921 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.309 20.481 24.679 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.688 21.499 24.314 1.00 0.00 H new ATOM 397 N LYS A 29 26.148 19.678 20.911 1.00 0.00 N ATOM 398 CA LYS A 29 26.856 19.788 19.628 1.00 0.00 C ATOM 399 C LYS A 29 25.854 20.189 18.535 1.00 0.00 C ATOM 400 O LYS A 29 24.796 19.570 18.429 1.00 0.00 O ATOM 401 CB LYS A 29 27.493 18.406 19.382 1.00 0.00 C ATOM 402 CG LYS A 29 28.534 18.317 18.261 1.00 0.00 C ATOM 403 CD LYS A 29 27.952 18.123 16.853 1.00 0.00 C ATOM 404 CE LYS A 29 29.052 17.592 15.923 1.00 0.00 C ATOM 405 NZ LYS A 29 28.542 17.354 14.556 1.00 0.00 N ATOM 0 H LYS A 29 25.185 19.365 20.785 1.00 0.00 H new ATOM 0 HA LYS A 29 27.632 20.553 19.626 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.963 18.078 20.309 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.694 17.698 19.162 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.133 19.227 18.268 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.209 17.489 18.477 1.00 0.00 H new ATOM 0 HD2 LYS A 29 27.117 17.424 16.885 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.563 19.068 16.474 1.00 0.00 H new ATOM 0 HE2 LYS A 29 29.874 18.307 15.886 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.455 16.664 16.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.312 16.996 13.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.774 16.653 14.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 28.180 18.245 14.160 1.00 0.00 H new ATOM 419 N CYS A 30 26.152 21.206 17.726 1.00 0.00 N ATOM 420 CA CYS A 30 25.190 21.784 16.778 1.00 0.00 C ATOM 421 C CYS A 30 25.484 21.436 15.305 1.00 0.00 C ATOM 422 O CYS A 30 26.633 21.303 14.869 1.00 0.00 O ATOM 423 CB CYS A 30 25.052 23.297 16.993 1.00 0.00 C ATOM 424 SG CYS A 30 24.862 23.933 18.684 1.00 0.00 S ATOM 0 H CYS A 30 27.068 21.655 17.707 1.00 0.00 H new ATOM 0 HA CYS A 30 24.229 21.317 16.994 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.932 23.772 16.560 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.191 23.634 16.416 1.00 0.00 H new ATOM 429 N VAL A 31 24.415 21.296 14.524 1.00 0.00 N ATOM 430 CA VAL A 31 24.400 20.825 13.125 1.00 0.00 C ATOM 431 C VAL A 31 23.435 21.648 12.258 1.00 0.00 C ATOM 432 O VAL A 31 22.482 22.225 12.785 1.00 0.00 O ATOM 433 CB VAL A 31 24.008 19.331 13.039 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.184 18.445 13.447 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.797 18.954 13.903 1.00 0.00 C ATOM 0 H VAL A 31 23.479 21.519 14.862 1.00 0.00 H new ATOM 0 HA VAL A 31 25.413 20.954 12.744 1.00 0.00 H new ATOM 0 HB VAL A 31 23.733 19.166 11.997 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.890 17.397 13.381 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.026 18.629 12.780 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.475 18.676 14.472 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.585 17.891 13.788 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.015 19.170 14.949 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.930 19.533 13.586 1.00 0.00 H new ATOM 445 N PRO A 32 23.628 21.685 10.928 1.00 0.00 N ATOM 446 CA PRO A 32 22.647 22.242 10.006 1.00 0.00 C ATOM 447 C PRO A 32 21.352 21.413 10.012 1.00 0.00 C ATOM 448 O PRO A 32 21.387 20.182 10.135 1.00 0.00 O ATOM 449 CB PRO A 32 23.331 22.250 8.633 1.00 0.00 C ATOM 450 CG PRO A 32 24.329 21.095 8.723 1.00 0.00 C ATOM 451 CD PRO A 32 24.743 21.105 10.193 1.00 0.00 C ATOM 0 HA PRO A 32 22.342 23.249 10.290 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.614 22.098 7.827 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.832 23.199 8.440 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.873 20.146 8.439 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.183 21.248 8.063 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.956 20.095 10.544 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.651 21.691 10.337 1.00 0.00 H new ATOM 459 N TYR A 33 20.214 22.098 9.862 1.00 0.00 N ATOM 460 CA TYR A 33 18.859 21.512 9.866 1.00 0.00 C ATOM 461 C TYR A 33 18.683 20.389 8.833 1.00 0.00 C ATOM 462 O TYR A 33 19.219 20.533 7.706 1.00 0.00 O ATOM 463 CB TYR A 33 17.803 22.604 9.615 1.00 0.00 C ATOM 464 CG TYR A 33 17.864 23.846 10.483 1.00 0.00 C ATOM 465 CD1 TYR A 33 17.361 23.837 11.801 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.356 25.043 9.933 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.332 25.029 12.557 1.00 0.00 C ATOM 468 CE2 TYR A 33 18.328 26.232 10.683 1.00 0.00 C ATOM 469 CZ TYR A 33 17.786 26.237 11.984 1.00 0.00 C ATOM 470 OH TYR A 33 17.641 27.413 12.650 1.00 0.00 O ATOM 471 OXT TYR A 33 17.975 19.400 9.140 1.00 0.00 O ATOM 0 H TYR A 33 20.204 23.109 9.730 1.00 0.00 H new ATOM 0 HA TYR A 33 18.721 21.070 10.853 1.00 0.00 H new ATOM 0 HB2 TYR A 33 17.882 22.916 8.574 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.818 22.155 9.739 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.997 22.916 12.233 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.757 25.049 8.930 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.963 25.017 13.572 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.723 27.144 10.261 1.00 0.00 H new ATOM 0 HH TYR A 33 18.010 28.143 12.110 1.00 0.00 H new TER 481 TYR A 33