USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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+ -143:sc= 1.12 (180deg=-0.0404) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.242 K(o=0.24,f=-4.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 14.053 18.103 34.956 1.00 0.00 N ATOM 2 CA GLY A 1 12.678 17.845 35.403 1.00 0.00 C ATOM 3 C GLY A 1 11.712 18.873 34.842 1.00 0.00 C ATOM 4 O GLY A 1 11.723 20.032 35.259 1.00 0.00 O ATOM 0 H1 GLY A 1 14.537 17.199 34.782 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.034 18.660 34.078 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.563 18.633 35.691 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.373 16.847 35.089 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.638 17.862 36.492 1.00 0.00 H new ATOM 10 N SER A 2 10.825 18.430 33.945 1.00 0.00 N ATOM 11 CA SER A 2 9.696 19.166 33.336 1.00 0.00 C ATOM 12 C SER A 2 10.000 20.455 32.555 1.00 0.00 C ATOM 13 O SER A 2 9.070 21.097 32.054 1.00 0.00 O ATOM 14 CB SER A 2 8.559 19.388 34.345 1.00 0.00 C ATOM 15 OG SER A 2 8.144 18.164 34.930 1.00 0.00 O ATOM 0 H SER A 2 10.876 17.474 33.594 1.00 0.00 H new ATOM 0 HA SER A 2 9.385 18.482 32.546 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.891 20.073 35.125 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.713 19.860 33.845 1.00 0.00 H new ATOM 0 HG SER A 2 7.421 18.335 35.569 1.00 0.00 H new ATOM 21 N ALA A 3 11.267 20.840 32.379 1.00 0.00 N ATOM 22 CA ALA A 3 11.675 22.024 31.614 1.00 0.00 C ATOM 23 C ALA A 3 11.735 21.731 30.100 1.00 0.00 C ATOM 24 O ALA A 3 12.717 22.041 29.419 1.00 0.00 O ATOM 25 CB ALA A 3 12.981 22.567 32.202 1.00 0.00 C ATOM 0 H ALA A 3 12.056 20.327 32.773 1.00 0.00 H new ATOM 0 HA ALA A 3 10.925 22.809 31.707 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.294 23.448 31.641 1.00 0.00 H new ATOM 0 HB2 ALA A 3 12.825 22.838 33.246 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.755 21.802 32.138 1.00 0.00 H new ATOM 31 N PHE A 4 10.698 21.060 29.581 1.00 0.00 N ATOM 32 CA PHE A 4 10.651 20.489 28.232 1.00 0.00 C ATOM 33 C PHE A 4 10.848 21.545 27.133 1.00 0.00 C ATOM 34 O PHE A 4 10.319 22.661 27.231 1.00 0.00 O ATOM 35 CB PHE A 4 9.322 19.749 28.021 1.00 0.00 C ATOM 36 CG PHE A 4 8.955 18.713 29.070 1.00 0.00 C ATOM 37 CD1 PHE A 4 9.817 17.627 29.342 1.00 0.00 C ATOM 38 CD2 PHE A 4 7.733 18.815 29.767 1.00 0.00 C ATOM 39 CE1 PHE A 4 9.459 16.663 30.299 1.00 0.00 C ATOM 40 CE2 PHE A 4 7.376 17.845 30.726 1.00 0.00 C ATOM 41 CZ PHE A 4 8.236 16.768 30.986 1.00 0.00 C ATOM 0 H PHE A 4 9.841 20.895 30.108 1.00 0.00 H new ATOM 0 HA PHE A 4 11.482 19.788 28.152 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.522 20.488 27.976 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.356 19.256 27.050 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.754 17.538 28.812 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.067 19.641 29.565 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.125 15.839 30.508 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.441 17.931 31.260 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.959 16.019 31.714 1.00 0.00 H new ATOM 51 N CYS A 5 11.579 21.166 26.082 1.00 0.00 N ATOM 52 CA CYS A 5 11.840 21.977 24.891 1.00 0.00 C ATOM 53 C CYS A 5 11.173 21.384 23.638 1.00 0.00 C ATOM 54 O CYS A 5 10.806 20.206 23.613 1.00 0.00 O ATOM 55 CB CYS A 5 13.359 22.140 24.707 1.00 0.00 C ATOM 56 SG CYS A 5 14.291 20.648 24.263 1.00 0.00 S ATOM 0 H CYS A 5 12.023 20.249 26.036 1.00 0.00 H new ATOM 0 HA CYS A 5 11.396 22.962 25.034 1.00 0.00 H new ATOM 0 HB2 CYS A 5 13.530 22.890 23.935 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.773 22.537 25.634 1.00 0.00 H new ATOM 61 N ASN A 6 11.076 22.188 22.577 1.00 0.00 N ATOM 62 CA ASN A 6 10.825 21.719 21.215 1.00 0.00 C ATOM 63 C ASN A 6 12.151 21.728 20.436 1.00 0.00 C ATOM 64 O ASN A 6 12.785 22.789 20.336 1.00 0.00 O ATOM 65 CB ASN A 6 9.751 22.616 20.559 1.00 0.00 C ATOM 66 CG ASN A 6 9.398 22.205 19.139 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.866 21.208 18.606 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.620 23.000 18.448 1.00 0.00 N ATOM 0 H ASN A 6 11.172 23.201 22.643 1.00 0.00 H new ATOM 0 HA ASN A 6 10.443 20.698 21.214 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.848 22.593 21.170 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.105 23.647 20.552 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.408 22.786 17.473 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.226 23.833 18.884 1.00 0.00 H new ATOM 75 N LEU A 7 12.542 20.607 19.815 1.00 0.00 N ATOM 76 CA LEU A 7 13.678 20.591 18.885 1.00 0.00 C ATOM 77 C LEU A 7 13.522 21.666 17.819 1.00 0.00 C ATOM 78 O LEU A 7 14.452 22.439 17.640 1.00 0.00 O ATOM 79 CB LEU A 7 13.881 19.204 18.253 1.00 0.00 C ATOM 80 CG LEU A 7 15.006 19.178 17.181 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.670 17.798 17.216 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.482 19.350 15.751 1.00 0.00 C ATOM 0 H LEU A 7 12.089 19.702 19.940 1.00 0.00 H new ATOM 0 HA LEU A 7 14.576 20.814 19.462 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.119 18.486 19.038 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.946 18.879 17.797 1.00 0.00 H new ATOM 0 HG LEU A 7 15.680 20.001 17.416 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.464 17.757 16.470 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.092 17.622 18.205 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.927 17.031 16.997 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.318 19.323 15.052 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.788 18.543 15.518 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.968 20.307 15.665 1.00 0.00 H new ATOM 94 N ARG A 8 12.357 21.776 17.175 1.00 0.00 N ATOM 95 CA ARG A 8 12.118 22.690 16.045 1.00 0.00 C ATOM 96 C ARG A 8 12.312 24.162 16.411 1.00 0.00 C ATOM 97 O ARG A 8 12.780 24.963 15.606 1.00 0.00 O ATOM 98 CB ARG A 8 10.694 22.409 15.531 1.00 0.00 C ATOM 99 CG ARG A 8 10.482 22.688 14.045 1.00 0.00 C ATOM 100 CD ARG A 8 10.374 24.180 13.705 1.00 0.00 C ATOM 101 NE ARG A 8 11.477 24.576 12.814 1.00 0.00 N ATOM 102 CZ ARG A 8 11.412 24.929 11.547 1.00 0.00 C ATOM 103 NH1 ARG A 8 10.307 25.214 10.929 1.00 0.00 N ATOM 104 NH2 ARG A 8 12.497 24.992 10.847 1.00 0.00 N ATOM 0 H ARG A 8 11.536 21.224 17.426 1.00 0.00 H new ATOM 0 HA ARG A 8 12.856 22.505 15.264 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.451 21.365 15.728 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.991 23.013 16.104 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.309 22.255 13.482 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.574 22.183 13.716 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.417 24.383 13.225 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.404 24.773 14.619 1.00 0.00 H new ATOM 0 HE ARG A 8 12.408 24.577 13.230 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.418 25.171 11.428 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.327 25.481 9.945 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.395 24.769 11.277 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.455 25.265 9.865 1.00 0.00 H new ATOM 118 N ARG A 9 12.006 24.516 17.657 1.00 0.00 N ATOM 119 CA ARG A 9 12.148 25.880 18.172 1.00 0.00 C ATOM 120 C ARG A 9 13.581 26.198 18.611 1.00 0.00 C ATOM 121 O ARG A 9 14.013 27.342 18.454 1.00 0.00 O ATOM 122 CB ARG A 9 11.091 26.070 19.260 1.00 0.00 C ATOM 123 CG ARG A 9 10.832 27.540 19.595 1.00 0.00 C ATOM 124 CD ARG A 9 9.557 27.648 20.449 1.00 0.00 C ATOM 125 NE ARG A 9 9.676 26.943 21.746 1.00 0.00 N ATOM 126 CZ ARG A 9 8.805 26.116 22.300 1.00 0.00 C ATOM 127 NH1 ARG A 9 7.615 25.920 21.812 1.00 0.00 N ATOM 128 NH2 ARG A 9 9.122 25.451 23.370 1.00 0.00 N ATOM 0 H ARG A 9 11.648 23.857 18.348 1.00 0.00 H new ATOM 0 HA ARG A 9 11.969 26.611 17.383 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.158 25.607 18.937 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.409 25.549 20.163 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.682 27.957 20.135 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.720 28.120 18.679 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.334 28.699 20.631 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.716 27.236 19.892 1.00 0.00 H new ATOM 0 HE ARG A 9 10.531 27.116 22.275 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.322 26.414 20.969 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.975 25.272 22.272 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.046 25.565 23.787 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.447 24.814 23.794 1.00 0.00 H new ATOM 142 N CYS A 10 14.351 25.198 19.064 1.00 0.00 N ATOM 143 CA CYS A 10 15.789 25.382 19.288 1.00 0.00 C ATOM 144 C CYS A 10 16.584 25.333 17.976 1.00 0.00 C ATOM 145 O CYS A 10 17.519 26.104 17.790 1.00 0.00 O ATOM 146 CB CYS A 10 16.351 24.335 20.246 1.00 0.00 C ATOM 147 SG CYS A 10 18.038 24.819 20.734 1.00 0.00 S ATOM 0 H CYS A 10 14.005 24.263 19.280 1.00 0.00 H new ATOM 0 HA CYS A 10 15.899 26.371 19.733 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.714 24.251 21.127 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.364 23.356 19.767 1.00 0.00 H new ATOM 152 N GLU A 11 16.180 24.470 17.040 1.00 0.00 N ATOM 153 CA GLU A 11 16.699 24.357 15.681 1.00 0.00 C ATOM 154 C GLU A 11 16.862 25.735 15.058 1.00 0.00 C ATOM 155 O GLU A 11 17.960 26.116 14.674 1.00 0.00 O ATOM 156 CB GLU A 11 15.775 23.439 14.882 1.00 0.00 C ATOM 157 CG GLU A 11 16.174 23.205 13.427 1.00 0.00 C ATOM 158 CD GLU A 11 15.138 23.808 12.475 1.00 0.00 C ATOM 159 OE1 GLU A 11 13.982 23.337 12.507 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.441 24.714 11.669 1.00 0.00 O ATOM 0 H GLU A 11 15.439 23.794 17.225 1.00 0.00 H new ATOM 0 HA GLU A 11 17.694 23.911 15.682 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.727 22.474 15.386 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.770 23.859 14.901 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.151 23.650 13.237 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.268 22.136 13.239 1.00 0.00 H new ATOM 167 N LEU A 12 15.810 26.544 15.112 1.00 0.00 N ATOM 168 CA LEU A 12 15.799 27.895 14.568 1.00 0.00 C ATOM 169 C LEU A 12 16.712 28.905 15.295 1.00 0.00 C ATOM 170 O LEU A 12 17.283 29.794 14.657 1.00 0.00 O ATOM 171 CB LEU A 12 14.340 28.350 14.591 1.00 0.00 C ATOM 172 CG LEU A 12 13.501 27.682 13.493 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.024 28.021 13.709 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.880 28.165 12.088 1.00 0.00 C ATOM 0 H LEU A 12 14.926 26.274 15.543 1.00 0.00 H new ATOM 0 HA LEU A 12 16.215 27.866 13.561 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.907 28.122 15.565 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.298 29.432 14.469 1.00 0.00 H new ATOM 0 HG LEU A 12 13.690 26.610 13.559 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.425 27.548 12.931 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.706 27.655 14.685 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.889 29.102 13.665 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.256 27.661 11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.725 29.242 12.019 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.928 27.936 11.895 1.00 0.00 H new ATOM 186 N SER A 13 16.914 28.743 16.606 1.00 0.00 N ATOM 187 CA SER A 13 17.907 29.501 17.387 1.00 0.00 C ATOM 188 C SER A 13 19.339 29.130 16.982 1.00 0.00 C ATOM 189 O SER A 13 20.172 29.989 16.693 1.00 0.00 O ATOM 190 CB SER A 13 17.688 29.223 18.881 1.00 0.00 C ATOM 191 OG SER A 13 18.634 29.887 19.690 1.00 0.00 O ATOM 0 H SER A 13 16.387 28.073 17.166 1.00 0.00 H new ATOM 0 HA SER A 13 17.774 30.564 17.184 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.684 29.539 19.164 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.747 28.150 19.062 1.00 0.00 H new ATOM 0 HG SER A 13 18.458 29.685 20.633 1.00 0.00 H new ATOM 197 N CYS A 14 19.586 27.834 16.803 1.00 0.00 N ATOM 198 CA CYS A 14 20.828 27.276 16.278 1.00 0.00 C ATOM 199 C CYS A 14 21.069 27.582 14.791 1.00 0.00 C ATOM 200 O CYS A 14 22.203 27.542 14.324 1.00 0.00 O ATOM 201 CB CYS A 14 20.744 25.770 16.461 1.00 0.00 C ATOM 202 SG CYS A 14 20.934 25.134 18.149 1.00 0.00 S ATOM 0 H CYS A 14 18.898 27.116 17.029 1.00 0.00 H new ATOM 0 HA CYS A 14 21.659 27.730 16.818 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.779 25.436 16.080 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.510 25.310 15.837 1.00 0.00 H new ATOM 207 N ARG A 15 20.036 27.897 14.012 1.00 0.00 N ATOM 208 CA ARG A 15 20.182 28.237 12.590 1.00 0.00 C ATOM 209 C ARG A 15 20.586 29.679 12.330 1.00 0.00 C ATOM 210 O ARG A 15 21.133 29.964 11.265 1.00 0.00 O ATOM 211 CB ARG A 15 18.829 28.013 11.965 1.00 0.00 C ATOM 212 CG ARG A 15 18.482 26.524 11.830 1.00 0.00 C ATOM 213 CD ARG A 15 18.429 26.107 10.361 1.00 0.00 C ATOM 214 NE ARG A 15 17.824 24.775 10.220 1.00 0.00 N ATOM 215 CZ ARG A 15 18.326 23.707 9.642 1.00 0.00 C ATOM 216 NH1 ARG A 15 19.597 23.586 9.393 1.00 0.00 N ATOM 217 NH2 ARG A 15 17.532 22.733 9.314 1.00 0.00 N ATOM 0 H ARG A 15 19.072 27.925 14.345 1.00 0.00 H new ATOM 0 HA ARG A 15 20.977 27.618 12.174 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.067 28.507 12.569 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.806 28.479 10.980 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.225 25.924 12.356 1.00 0.00 H new ATOM 0 HG3 ARG A 15 17.520 26.326 12.303 1.00 0.00 H new ATOM 0 HD2 ARG A 15 17.852 26.836 9.792 1.00 0.00 H new ATOM 0 HD3 ARG A 15 19.436 26.101 9.943 1.00 0.00 H new ATOM 0 HE ARG A 15 16.894 24.665 10.623 1.00 0.00 H new ATOM 0 HH11 ARG A 15 20.240 24.335 9.648 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.950 22.742 8.943 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.533 22.803 9.506 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.908 21.898 8.865 1.00 0.00 H new ATOM 231 N SER A 16 20.399 30.565 13.313 1.00 0.00 N ATOM 232 CA SER A 16 20.980 31.919 13.322 1.00 0.00 C ATOM 233 C SER A 16 22.514 31.894 13.151 1.00 0.00 C ATOM 234 O SER A 16 23.142 32.871 12.740 1.00 0.00 O ATOM 235 CB SER A 16 20.613 32.595 14.647 1.00 0.00 C ATOM 236 OG SER A 16 20.723 33.999 14.509 1.00 0.00 O ATOM 0 H SER A 16 19.833 30.363 14.137 1.00 0.00 H new ATOM 0 HA SER A 16 20.574 32.476 12.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.597 32.326 14.935 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.273 32.245 15.441 1.00 0.00 H new ATOM 0 HG SER A 16 20.487 34.431 15.357 1.00 0.00 H new ATOM 242 N LEU A 17 23.096 30.720 13.403 1.00 0.00 N ATOM 243 CA LEU A 17 24.507 30.362 13.386 1.00 0.00 C ATOM 244 C LEU A 17 24.942 29.683 12.068 1.00 0.00 C ATOM 245 O LEU A 17 26.067 29.202 11.965 1.00 0.00 O ATOM 246 CB LEU A 17 24.737 29.411 14.580 1.00 0.00 C ATOM 247 CG LEU A 17 23.866 29.622 15.839 1.00 0.00 C ATOM 248 CD1 LEU A 17 24.225 28.548 16.869 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.145 30.978 16.492 1.00 0.00 C ATOM 0 H LEU A 17 22.524 29.913 13.650 1.00 0.00 H new ATOM 0 HA LEU A 17 25.109 31.267 13.462 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.582 28.390 14.231 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.783 29.491 14.877 1.00 0.00 H new ATOM 0 HG LEU A 17 22.820 29.571 15.535 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.618 28.684 17.764 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.034 27.561 16.447 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.280 28.633 17.130 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.515 31.093 17.374 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.194 31.032 16.785 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.925 31.776 15.783 1.00 0.00 H new ATOM 261 N GLY A 18 24.040 29.548 11.088 1.00 0.00 N ATOM 262 CA GLY A 18 24.263 28.757 9.870 1.00 0.00 C ATOM 263 C GLY A 18 24.244 27.236 10.081 1.00 0.00 C ATOM 264 O GLY A 18 24.685 26.494 9.205 1.00 0.00 O ATOM 0 H GLY A 18 23.122 29.991 11.119 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.499 29.018 9.138 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.225 29.039 9.441 1.00 0.00 H new ATOM 268 N LEU A 19 23.771 26.761 11.240 1.00 0.00 N ATOM 269 CA LEU A 19 23.800 25.352 11.646 1.00 0.00 C ATOM 270 C LEU A 19 22.412 24.693 11.592 1.00 0.00 C ATOM 271 O LEU A 19 21.435 25.241 11.081 1.00 0.00 O ATOM 272 CB LEU A 19 24.435 25.236 13.054 1.00 0.00 C ATOM 273 CG LEU A 19 25.822 25.867 13.231 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.350 25.540 14.629 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.821 25.359 12.195 1.00 0.00 C ATOM 0 H LEU A 19 23.345 27.366 11.942 1.00 0.00 H new ATOM 0 HA LEU A 19 24.414 24.804 10.931 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.757 25.695 13.773 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.505 24.179 13.311 1.00 0.00 H new ATOM 0 HG LEU A 19 25.715 26.943 13.097 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.336 25.987 14.759 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.668 25.941 15.379 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.423 24.459 14.747 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.789 25.833 12.360 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.926 24.278 12.290 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.463 25.602 11.195 1.00 0.00 H new ATOM 287 N LEU A 20 22.333 23.487 12.143 1.00 0.00 N ATOM 288 CA LEU A 20 21.127 22.824 12.623 1.00 0.00 C ATOM 289 C LEU A 20 21.068 22.976 14.143 1.00 0.00 C ATOM 290 O LEU A 20 22.081 23.248 14.781 1.00 0.00 O ATOM 291 CB LEU A 20 21.221 21.350 12.199 1.00 0.00 C ATOM 292 CG LEU A 20 20.143 20.376 12.678 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.741 20.798 12.238 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.414 19.016 12.039 1.00 0.00 C ATOM 0 H LEU A 20 23.163 22.910 12.275 1.00 0.00 H new ATOM 0 HA LEU A 20 20.218 23.257 12.207 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.233 21.320 11.109 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.184 20.969 12.539 1.00 0.00 H new ATOM 0 HG LEU A 20 20.180 20.352 13.767 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.012 20.074 12.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.512 21.782 12.647 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.698 20.839 11.150 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.657 18.303 12.366 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.379 19.110 10.954 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.400 18.662 12.341 1.00 0.00 H new ATOM 306 N GLY A 21 19.905 22.740 14.735 1.00 0.00 N ATOM 307 CA GLY A 21 19.762 22.524 16.178 1.00 0.00 C ATOM 308 C GLY A 21 18.916 21.304 16.501 1.00 0.00 C ATOM 309 O GLY A 21 18.005 20.950 15.756 1.00 0.00 O ATOM 0 H GLY A 21 19.022 22.692 14.226 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.749 22.406 16.624 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.310 23.406 16.631 1.00 0.00 H new ATOM 313 N LYS A 22 19.251 20.654 17.614 1.00 0.00 N ATOM 314 CA LYS A 22 18.693 19.389 18.078 1.00 0.00 C ATOM 315 C LYS A 22 18.464 19.465 19.586 1.00 0.00 C ATOM 316 O LYS A 22 19.396 19.283 20.364 1.00 0.00 O ATOM 317 CB LYS A 22 19.626 18.228 17.677 1.00 0.00 C ATOM 318 CG LYS A 22 19.688 18.017 16.157 1.00 0.00 C ATOM 319 CD LYS A 22 20.302 16.657 15.806 1.00 0.00 C ATOM 320 CE LYS A 22 20.556 16.607 14.297 1.00 0.00 C ATOM 321 NZ LYS A 22 21.229 15.366 13.862 1.00 0.00 N ATOM 0 H LYS A 22 19.959 21.018 18.251 1.00 0.00 H new ATOM 0 HA LYS A 22 17.729 19.200 17.607 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.629 18.427 18.054 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.283 17.310 18.154 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.684 18.084 15.738 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.278 18.813 15.701 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.235 16.512 16.351 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.630 15.851 16.103 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.606 16.701 13.772 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.165 17.464 14.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.373 15.392 12.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.150 15.285 14.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 20.639 14.546 14.109 1.00 0.00 H new ATOM 335 N CYS A 23 17.229 19.773 19.995 1.00 0.00 N ATOM 336 CA CYS A 23 16.823 19.800 21.407 1.00 0.00 C ATOM 337 C CYS A 23 15.990 18.574 21.776 1.00 0.00 C ATOM 338 O CYS A 23 14.763 18.616 21.855 1.00 0.00 O ATOM 339 CB CYS A 23 16.210 21.143 21.813 1.00 0.00 C ATOM 340 SG CYS A 23 16.082 21.384 23.618 1.00 0.00 S ATOM 0 H CYS A 23 16.475 20.013 19.351 1.00 0.00 H new ATOM 0 HA CYS A 23 17.723 19.725 22.017 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.812 21.948 21.391 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.216 21.225 21.374 1.00 0.00 H new ATOM 345 N ILE A 24 16.690 17.455 21.946 1.00 0.00 N ATOM 346 CA ILE A 24 16.137 16.168 22.373 1.00 0.00 C ATOM 347 C ILE A 24 16.196 16.064 23.904 1.00 0.00 C ATOM 348 O ILE A 24 17.261 15.793 24.465 1.00 0.00 O ATOM 349 CB ILE A 24 16.892 15.007 21.683 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.073 15.266 20.165 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.143 13.688 21.956 1.00 0.00 C ATOM 352 CD1 ILE A 24 17.717 14.114 19.388 1.00 0.00 C ATOM 0 H ILE A 24 17.696 17.416 21.785 1.00 0.00 H new ATOM 0 HA ILE A 24 15.091 16.098 22.073 1.00 0.00 H new ATOM 0 HB ILE A 24 17.896 14.935 22.100 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.097 15.479 19.728 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.683 16.160 20.034 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.669 12.864 21.473 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.099 13.510 23.030 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.131 13.755 21.558 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.802 14.387 18.336 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.709 13.912 19.792 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.099 13.221 19.482 1.00 0.00 H new ATOM 364 N GLY A 25 15.058 16.280 24.569 1.00 0.00 N ATOM 365 CA GLY A 25 14.865 16.048 26.003 1.00 0.00 C ATOM 366 C GLY A 25 15.596 17.026 26.928 1.00 0.00 C ATOM 367 O GLY A 25 16.682 16.720 27.431 1.00 0.00 O ATOM 0 H GLY A 25 14.218 16.633 24.109 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.798 16.095 26.222 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.194 15.036 26.238 1.00 0.00 H new ATOM 371 N GLU A 26 14.966 18.177 27.191 1.00 0.00 N ATOM 372 CA GLU A 26 15.447 19.269 28.066 1.00 0.00 C ATOM 373 C GLU A 26 16.831 19.865 27.706 1.00 0.00 C ATOM 374 O GLU A 26 17.387 20.635 28.490 1.00 0.00 O ATOM 375 CB GLU A 26 15.373 18.881 29.564 1.00 0.00 C ATOM 376 CG GLU A 26 13.988 18.459 30.080 1.00 0.00 C ATOM 377 CD GLU A 26 14.020 18.217 31.598 1.00 0.00 C ATOM 378 OE1 GLU A 26 14.454 17.126 32.040 1.00 0.00 O ATOM 379 OE2 GLU A 26 13.615 19.111 32.381 1.00 0.00 O ATOM 0 H GLU A 26 14.057 18.390 26.780 1.00 0.00 H new ATOM 0 HA GLU A 26 14.747 20.082 27.873 1.00 0.00 H new ATOM 0 HB2 GLU A 26 16.071 18.063 29.742 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.717 19.729 30.156 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.257 19.233 29.846 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.666 17.551 29.569 1.00 0.00 H new ATOM 386 N GLU A 27 17.430 19.552 26.552 1.00 0.00 N ATOM 387 CA GLU A 27 18.824 19.920 26.248 1.00 0.00 C ATOM 388 C GLU A 27 19.083 20.047 24.746 1.00 0.00 C ATOM 389 O GLU A 27 18.763 19.130 23.987 1.00 0.00 O ATOM 390 CB GLU A 27 19.745 18.848 26.847 1.00 0.00 C ATOM 391 CG GLU A 27 21.236 19.089 26.597 1.00 0.00 C ATOM 392 CD GLU A 27 22.051 17.972 27.245 1.00 0.00 C ATOM 393 OE1 GLU A 27 22.276 16.924 26.595 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.481 18.125 28.411 1.00 0.00 O ATOM 0 H GLU A 27 16.967 19.038 25.802 1.00 0.00 H new ATOM 0 HA GLU A 27 19.024 20.899 26.684 1.00 0.00 H new ATOM 0 HB2 GLU A 27 19.572 18.796 27.922 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.471 17.878 26.433 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.435 19.123 25.526 1.00 0.00 H new ATOM 0 HG3 GLU A 27 21.533 20.054 27.007 1.00 0.00 H new ATOM 401 N CYS A 28 19.700 21.155 24.323 1.00 0.00 N ATOM 402 CA CYS A 28 19.964 21.474 22.923 1.00 0.00 C ATOM 403 C CYS A 28 21.451 21.440 22.536 1.00 0.00 C ATOM 404 O CYS A 28 22.303 22.039 23.202 1.00 0.00 O ATOM 405 CB CYS A 28 19.329 22.826 22.584 1.00 0.00 C ATOM 406 SG CYS A 28 19.165 23.128 20.807 1.00 0.00 S ATOM 0 H CYS A 28 20.037 21.872 24.965 1.00 0.00 H new ATOM 0 HA CYS A 28 19.507 20.685 22.326 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.343 22.880 23.045 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.931 23.621 23.025 1.00 0.00 H new ATOM 411 N LYS A 29 21.730 20.794 21.397 1.00 0.00 N ATOM 412 CA LYS A 29 22.989 20.853 20.637 1.00 0.00 C ATOM 413 C LYS A 29 22.749 21.650 19.343 1.00 0.00 C ATOM 414 O LYS A 29 21.723 21.421 18.698 1.00 0.00 O ATOM 415 CB LYS A 29 23.442 19.403 20.351 1.00 0.00 C ATOM 416 CG LYS A 29 24.943 19.282 20.031 1.00 0.00 C ATOM 417 CD LYS A 29 25.331 17.961 19.336 1.00 0.00 C ATOM 418 CE LYS A 29 24.907 16.664 20.042 1.00 0.00 C ATOM 419 NZ LYS A 29 25.748 16.349 21.220 1.00 0.00 N ATOM 0 H LYS A 29 21.046 20.181 20.954 1.00 0.00 H new ATOM 0 HA LYS A 29 23.777 21.358 21.196 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.211 18.781 21.216 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.867 19.009 19.513 1.00 0.00 H new ATOM 0 HG2 LYS A 29 25.237 20.116 19.394 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.510 19.374 20.957 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.898 17.962 18.336 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.414 17.945 19.215 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.867 16.751 20.357 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.958 15.837 19.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.417 15.465 21.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.738 16.238 20.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.681 17.123 21.912 1.00 0.00 H new ATOM 433 N CYS A 30 23.665 22.526 18.916 1.00 0.00 N ATOM 434 CA CYS A 30 23.684 23.026 17.529 1.00 0.00 C ATOM 435 C CYS A 30 24.794 22.317 16.758 1.00 0.00 C ATOM 436 O CYS A 30 25.846 21.969 17.301 1.00 0.00 O ATOM 437 CB CYS A 30 23.794 24.557 17.392 1.00 0.00 C ATOM 438 SG CYS A 30 22.868 25.572 18.573 1.00 0.00 S ATOM 0 H CYS A 30 24.404 22.906 19.507 1.00 0.00 H new ATOM 0 HA CYS A 30 22.710 22.791 17.100 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.847 24.827 17.470 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.469 24.829 16.388 1.00 0.00 H new ATOM 443 N VAL A 31 24.509 22.031 15.493 1.00 0.00 N ATOM 444 CA VAL A 31 25.121 20.916 14.779 1.00 0.00 C ATOM 445 C VAL A 31 25.486 21.346 13.358 1.00 0.00 C ATOM 446 O VAL A 31 24.592 21.708 12.587 1.00 0.00 O ATOM 447 CB VAL A 31 24.177 19.690 14.765 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.011 18.433 14.520 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.389 19.477 16.069 1.00 0.00 C ATOM 0 H VAL A 31 23.846 22.566 14.932 1.00 0.00 H new ATOM 0 HA VAL A 31 26.034 20.623 15.297 1.00 0.00 H new ATOM 0 HB VAL A 31 23.449 19.881 13.977 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.358 17.560 14.508 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.523 18.517 13.561 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.747 18.324 15.316 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.754 18.597 15.970 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.085 19.331 16.895 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.769 20.352 16.267 1.00 0.00 H new ATOM 459 N PRO A 32 26.773 21.304 12.978 1.00 0.00 N ATOM 460 CA PRO A 32 27.200 21.416 11.588 1.00 0.00 C ATOM 461 C PRO A 32 26.722 20.178 10.816 1.00 0.00 C ATOM 462 O PRO A 32 27.366 19.124 10.827 1.00 0.00 O ATOM 463 CB PRO A 32 28.724 21.615 11.643 1.00 0.00 C ATOM 464 CG PRO A 32 28.942 22.181 13.047 1.00 0.00 C ATOM 465 CD PRO A 32 27.921 21.405 13.862 1.00 0.00 C ATOM 0 HA PRO A 32 26.768 22.257 11.046 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.260 20.677 11.497 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.070 22.303 10.871 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.959 22.014 13.401 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.764 23.256 13.086 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.298 20.421 14.142 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.669 21.925 14.786 1.00 0.00 H new ATOM 473 N TYR A 33 25.529 20.298 10.225 1.00 0.00 N ATOM 474 CA TYR A 33 24.784 19.225 9.544 1.00 0.00 C ATOM 475 C TYR A 33 25.473 18.689 8.274 1.00 0.00 C ATOM 476 O TYR A 33 25.305 17.481 7.988 1.00 0.00 O ATOM 477 CB TYR A 33 23.341 19.696 9.284 1.00 0.00 C ATOM 478 CG TYR A 33 23.214 20.921 8.398 1.00 0.00 C ATOM 479 CD1 TYR A 33 23.230 20.772 7.000 1.00 0.00 C ATOM 480 CD2 TYR A 33 23.131 22.208 8.964 1.00 0.00 C ATOM 481 CE1 TYR A 33 23.215 21.904 6.162 1.00 0.00 C ATOM 482 CE2 TYR A 33 23.132 23.347 8.128 1.00 0.00 C ATOM 483 CZ TYR A 33 23.184 23.198 6.722 1.00 0.00 C ATOM 484 OH TYR A 33 23.222 24.285 5.911 1.00 0.00 O ATOM 485 OXT TYR A 33 26.164 19.464 7.568 1.00 0.00 O ATOM 0 H TYR A 33 25.029 21.187 10.205 1.00 0.00 H new ATOM 0 HA TYR A 33 24.764 18.363 10.211 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.785 18.877 8.828 1.00 0.00 H new ATOM 0 HB3 TYR A 33 22.866 19.909 10.242 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.254 19.783 6.566 1.00 0.00 H new ATOM 0 HD2 TYR A 33 23.067 22.324 10.036 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.227 21.781 5.089 1.00 0.00 H new ATOM 0 HE2 TYR A 33 23.093 24.334 8.564 1.00 0.00 H new ATOM 0 HH TYR A 33 23.192 25.100 6.455 1.00 0.00 H new TER 495 TYR A 33