USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 172:sc= 0.335 USER MOD Single : A 13 TYR OH : rot 91:sc= 0.291 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.00399 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.04! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.339 -3.265 -0.081 1.00 0.00 N HETATM 2 CA PCA A 1 -13.567 -2.140 0.479 1.00 0.00 C HETATM 3 CB PCA A 1 -12.483 -2.853 1.247 1.00 0.00 C HETATM 4 CG PCA A 1 -12.834 -4.293 1.287 1.00 0.00 C HETATM 5 CD PCA A 1 -14.015 -4.501 0.359 1.00 0.00 C HETATM 6 OE PCA A 1 -14.314 -5.577 -0.161 1.00 0.00 O HETATM 7 C PCA A 1 -12.991 -1.188 -0.565 1.00 0.00 C HETATM 8 O PCA A 1 -12.684 -1.599 -1.687 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.694 -3.862 0.693 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.188 -1.477 1.080 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.515 -2.708 0.767 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.401 -2.451 2.257 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.987 -4.903 0.972 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.086 -4.598 2.303 1.00 0.00 H new ATOM 15 N TRP A 2 -12.850 0.084 -0.179 1.00 0.00 N ATOM 16 CA TRP A 2 -12.312 1.116 -1.071 1.00 0.00 C ATOM 17 C TRP A 2 -10.839 1.397 -0.773 1.00 0.00 C ATOM 18 O TRP A 2 -10.062 1.681 -1.688 1.00 0.00 O ATOM 19 CB TRP A 2 -13.122 2.411 -0.946 1.00 0.00 C ATOM 20 CG TRP A 2 -14.515 2.306 -1.497 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.636 1.933 -0.813 1.00 0.00 C ATOM 22 CD2 TRP A 2 -14.938 2.575 -2.845 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.728 1.953 -1.647 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.325 2.342 -2.897 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.282 2.989 -4.011 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.066 2.509 -4.066 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -15.018 3.153 -5.169 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.397 2.914 -5.188 1.00 0.00 C ATOM 0 H TRP A 2 -13.102 0.425 0.749 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.390 0.741 -2.092 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.177 2.695 0.105 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.594 3.211 -1.465 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.661 1.662 0.232 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.683 1.717 -1.379 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.219 3.177 -4.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.130 2.325 -4.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.521 3.471 -6.074 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.945 3.052 -6.109 1.00 0.00 H new ATOM 39 N CYS A 3 -10.466 1.306 0.511 1.00 0.00 N ATOM 40 CA CYS A 3 -9.090 1.551 0.956 1.00 0.00 C ATOM 41 C CYS A 3 -8.199 0.328 0.732 1.00 0.00 C ATOM 42 O CYS A 3 -8.689 -0.803 0.657 1.00 0.00 O ATOM 43 CB CYS A 3 -9.071 1.957 2.439 1.00 0.00 C ATOM 44 SG CYS A 3 -9.624 0.654 3.594 1.00 0.00 S ATOM 0 H CYS A 3 -11.107 1.062 1.266 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.690 2.369 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.057 2.255 2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.706 2.833 2.570 1.00 0.00 H new ATOM 49 N ALA A 4 -6.890 0.578 0.631 1.00 0.00 N ATOM 50 CA ALA A 4 -5.895 -0.474 0.422 1.00 0.00 C ATOM 51 C ALA A 4 -5.484 -1.106 1.755 1.00 0.00 C ATOM 52 O ALA A 4 -4.954 -0.427 2.637 1.00 0.00 O ATOM 53 CB ALA A 4 -4.687 0.101 -0.309 1.00 0.00 C ATOM 0 H ALA A 4 -6.492 1.515 0.692 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.333 -1.261 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.947 -0.685 -0.463 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.001 0.499 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.248 0.901 0.287 1.00 0.00 H new ATOM 59 N GLU A 5 -5.741 -2.412 1.890 1.00 0.00 N ATOM 60 CA GLU A 5 -5.424 -3.152 3.119 1.00 0.00 C ATOM 61 C GLU A 5 -3.984 -3.709 3.086 1.00 0.00 C ATOM 62 O GLU A 5 -3.132 -3.186 2.361 1.00 0.00 O ATOM 63 CB GLU A 5 -6.480 -4.263 3.356 1.00 0.00 C ATOM 64 CG GLU A 5 -6.514 -5.367 2.299 1.00 0.00 C ATOM 65 CD GLU A 5 -7.713 -6.284 2.450 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.764 -5.989 1.846 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.599 -7.297 3.172 1.00 0.00 O ATOM 0 H GLU A 5 -6.170 -2.981 1.160 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.467 -2.465 3.964 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.292 -4.719 4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.466 -3.800 3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.530 -4.915 1.307 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.600 -5.957 2.366 1.00 0.00 H new ATOM 74 N GLU A 6 -3.728 -4.767 3.875 1.00 0.00 N ATOM 75 CA GLU A 6 -2.402 -5.396 3.952 1.00 0.00 C ATOM 76 C GLU A 6 -2.168 -6.353 2.777 1.00 0.00 C ATOM 77 O GLU A 6 -2.822 -7.396 2.669 1.00 0.00 O ATOM 78 CB GLU A 6 -2.207 -6.119 5.306 1.00 0.00 C ATOM 79 CG GLU A 6 -3.319 -7.098 5.692 1.00 0.00 C ATOM 80 CD GLU A 6 -3.066 -7.773 7.025 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.430 -8.847 7.036 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.504 -7.226 8.059 1.00 0.00 O ATOM 0 H GLU A 6 -4.429 -5.206 4.472 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.657 -4.603 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.262 -6.662 5.276 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.119 -5.368 6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.269 -6.565 5.734 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.414 -7.858 4.917 1.00 0.00 H new ATOM 89 N GLY A 7 -1.237 -5.970 1.901 1.00 0.00 N ATOM 90 CA GLY A 7 -0.915 -6.776 0.729 1.00 0.00 C ATOM 91 C GLY A 7 -1.483 -6.193 -0.556 1.00 0.00 C ATOM 92 O GLY A 7 -1.424 -6.833 -1.609 1.00 0.00 O ATOM 0 H GLY A 7 -0.696 -5.109 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.168 -6.861 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.303 -7.785 0.869 1.00 0.00 H new ATOM 96 N GLU A 8 -2.030 -4.975 -0.460 1.00 0.00 N ATOM 97 CA GLU A 8 -2.614 -4.281 -1.606 1.00 0.00 C ATOM 98 C GLU A 8 -1.831 -3.008 -1.917 1.00 0.00 C ATOM 99 O GLU A 8 -1.136 -2.471 -1.050 1.00 0.00 O ATOM 100 CB GLU A 8 -4.089 -3.944 -1.339 1.00 0.00 C ATOM 101 CG GLU A 8 -5.032 -5.141 -1.419 1.00 0.00 C ATOM 102 CD GLU A 8 -5.356 -5.550 -2.847 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.617 -6.387 -3.407 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.347 -5.029 -3.403 1.00 0.00 O ATOM 0 H GLU A 8 -2.078 -4.448 0.412 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.560 -4.944 -2.470 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.173 -3.496 -0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.414 -3.192 -2.058 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.582 -5.986 -0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.958 -4.902 -0.897 1.00 0.00 H new ATOM 111 N SER A 9 -1.963 -2.525 -3.160 1.00 0.00 N ATOM 112 CA SER A 9 -1.265 -1.319 -3.611 1.00 0.00 C ATOM 113 C SER A 9 -1.973 -0.046 -3.147 1.00 0.00 C ATOM 114 O SER A 9 -3.190 0.088 -3.302 1.00 0.00 O ATOM 115 CB SER A 9 -1.148 -1.325 -5.135 1.00 0.00 C ATOM 116 OG SER A 9 -2.420 -1.435 -5.751 1.00 0.00 O ATOM 0 H SER A 9 -2.551 -2.956 -3.873 1.00 0.00 H new ATOM 0 HA SER A 9 -0.270 -1.325 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.659 -0.409 -5.467 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.517 -2.156 -5.450 1.00 0.00 H new ATOM 0 HG SER A 9 -2.327 -1.308 -6.718 1.00 0.00 H new ATOM 122 N CYS A 10 -1.192 0.878 -2.580 1.00 0.00 N ATOM 123 CA CYS A 10 -1.723 2.149 -2.090 1.00 0.00 C ATOM 124 C CYS A 10 -1.451 3.281 -3.095 1.00 0.00 C ATOM 125 O CYS A 10 -1.298 4.450 -2.720 1.00 0.00 O ATOM 126 CB CYS A 10 -1.129 2.475 -0.711 1.00 0.00 C ATOM 127 SG CYS A 10 0.670 2.771 -0.707 1.00 0.00 S ATOM 0 H CYS A 10 -0.186 0.767 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.804 2.057 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.630 3.358 -0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.350 1.652 -0.032 1.00 0.00 H new ATOM 132 N GLU A 11 -1.422 2.913 -4.384 1.00 0.00 N ATOM 133 CA GLU A 11 -1.175 3.865 -5.476 1.00 0.00 C ATOM 134 C GLU A 11 -2.472 4.549 -5.940 1.00 0.00 C ATOM 135 O GLU A 11 -2.429 5.525 -6.696 1.00 0.00 O ATOM 136 CB GLU A 11 -0.476 3.152 -6.655 1.00 0.00 C ATOM 137 CG GLU A 11 -1.300 2.050 -7.334 1.00 0.00 C ATOM 138 CD GLU A 11 -2.018 2.542 -8.576 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.428 2.459 -9.674 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.170 3.006 -8.450 1.00 0.00 O ATOM 0 H GLU A 11 -1.568 1.953 -4.697 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.517 4.647 -5.097 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.210 3.898 -7.404 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.456 2.717 -6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.643 1.223 -7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.031 1.660 -6.626 1.00 0.00 H new ATOM 147 N VAL A 12 -3.612 4.026 -5.476 1.00 0.00 N ATOM 148 CA VAL A 12 -4.923 4.562 -5.831 1.00 0.00 C ATOM 149 C VAL A 12 -5.683 4.985 -4.563 1.00 0.00 C ATOM 150 O VAL A 12 -6.382 6.003 -4.560 1.00 0.00 O ATOM 151 CB VAL A 12 -5.736 3.531 -6.694 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.071 2.245 -5.930 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.997 4.161 -7.279 1.00 0.00 C ATOM 0 H VAL A 12 -3.648 3.224 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.788 5.451 -6.447 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.082 3.246 -7.518 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.633 1.573 -6.578 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.148 1.758 -5.615 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.671 2.489 -5.053 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.534 3.419 -7.870 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.637 4.513 -6.470 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.722 5.002 -7.916 1.00 0.00 H new ATOM 163 N TYR A 13 -5.529 4.189 -3.497 1.00 0.00 N ATOM 164 CA TYR A 13 -6.170 4.459 -2.218 1.00 0.00 C ATOM 165 C TYR A 13 -5.193 4.241 -1.051 1.00 0.00 C ATOM 166 O TYR A 13 -4.259 3.446 -1.169 1.00 0.00 O ATOM 167 CB TYR A 13 -7.402 3.570 -2.030 1.00 0.00 C ATOM 168 CG TYR A 13 -8.664 4.119 -2.662 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.916 3.959 -4.021 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.608 4.795 -1.898 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.067 4.458 -4.597 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.762 5.295 -2.468 1.00 0.00 C ATOM 173 CZ TYR A 13 -10.988 5.124 -3.817 1.00 0.00 C ATOM 174 OH TYR A 13 -12.137 5.621 -4.388 1.00 0.00 O ATOM 0 H TYR A 13 -4.957 3.344 -3.504 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.482 5.503 -2.222 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.195 2.587 -2.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.575 3.428 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.199 3.435 -4.636 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.436 4.932 -0.841 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.245 4.327 -5.654 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.485 5.818 -1.859 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.844 4.944 -4.342 1.00 0.00 H new ATOM 184 N PRO A 14 -5.401 4.950 0.099 1.00 0.00 N ATOM 185 CA PRO A 14 -4.536 4.831 1.298 1.00 0.00 C ATOM 186 C PRO A 14 -4.677 3.467 1.996 1.00 0.00 C ATOM 187 O PRO A 14 -5.328 2.567 1.463 1.00 0.00 O ATOM 188 CB PRO A 14 -5.046 5.964 2.207 1.00 0.00 C ATOM 189 CG PRO A 14 -6.455 6.204 1.785 1.00 0.00 C ATOM 190 CD PRO A 14 -6.491 5.932 0.312 1.00 0.00 C ATOM 0 HA PRO A 14 -3.477 4.905 1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.993 5.679 3.258 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.442 6.864 2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.141 5.548 2.321 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.759 7.228 2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.456 5.529 0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.327 6.842 -0.266 1.00 0.00 H new ATOM 198 N CYS A 15 -4.060 3.324 3.181 1.00 0.00 N ATOM 199 CA CYS A 15 -4.141 2.078 3.950 1.00 0.00 C ATOM 200 C CYS A 15 -5.456 2.024 4.747 1.00 0.00 C ATOM 201 O CYS A 15 -6.224 2.993 4.738 1.00 0.00 O ATOM 202 CB CYS A 15 -2.927 1.934 4.872 1.00 0.00 C ATOM 203 SG CYS A 15 -1.314 2.070 4.023 1.00 0.00 S ATOM 0 H CYS A 15 -3.502 4.055 3.623 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.133 1.238 3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.982 2.699 5.647 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.980 0.968 5.374 1.00 0.00 H new ATOM 208 N CYS A 16 -5.711 0.902 5.432 1.00 0.00 N ATOM 209 CA CYS A 16 -6.955 0.733 6.185 1.00 0.00 C ATOM 210 C CYS A 16 -6.733 0.627 7.699 1.00 0.00 C ATOM 211 O CYS A 16 -7.306 1.409 8.462 1.00 0.00 O ATOM 212 CB CYS A 16 -7.708 -0.497 5.669 1.00 0.00 C ATOM 213 SG CYS A 16 -7.975 -0.503 3.864 1.00 0.00 S ATOM 0 H CYS A 16 -5.076 0.105 5.479 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.552 1.631 6.024 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.152 -1.393 5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.675 -0.554 6.169 1.00 0.00 H new ATOM 218 N ASP A 17 -5.901 -0.335 8.127 1.00 0.00 N ATOM 219 CA ASP A 17 -5.627 -0.553 9.558 1.00 0.00 C ATOM 220 C ASP A 17 -4.464 0.319 10.080 1.00 0.00 C ATOM 221 O ASP A 17 -3.962 0.099 11.190 1.00 0.00 O ATOM 222 CB ASP A 17 -5.362 -2.050 9.833 1.00 0.00 C ATOM 223 CG ASP A 17 -4.272 -2.657 8.958 1.00 0.00 C ATOM 224 OD1 ASP A 17 -3.089 -2.591 9.353 1.00 0.00 O ATOM 225 OD2 ASP A 17 -4.607 -3.198 7.883 1.00 0.00 O ATOM 0 H ASP A 17 -5.406 -0.974 7.505 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.517 -0.244 10.107 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.084 -2.173 10.880 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.287 -2.606 9.681 1.00 0.00 H new ATOM 230 N GLY A 18 -4.061 1.316 9.281 1.00 0.00 N ATOM 231 CA GLY A 18 -2.969 2.205 9.666 1.00 0.00 C ATOM 232 C GLY A 18 -1.614 1.708 9.188 1.00 0.00 C ATOM 233 O GLY A 18 -0.607 1.874 9.882 1.00 0.00 O ATOM 0 H GLY A 18 -4.474 1.522 8.372 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.153 3.198 9.256 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.953 2.306 10.751 1.00 0.00 H new ATOM 237 N LEU A 19 -1.603 1.102 7.995 1.00 0.00 N ATOM 238 CA LEU A 19 -0.384 0.560 7.385 1.00 0.00 C ATOM 239 C LEU A 19 0.447 1.662 6.719 1.00 0.00 C ATOM 240 O LEU A 19 -0.035 2.782 6.520 1.00 0.00 O ATOM 241 CB LEU A 19 -0.757 -0.511 6.348 1.00 0.00 C ATOM 242 CG LEU A 19 -1.658 -1.648 6.859 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.662 -2.067 5.793 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.822 -2.844 7.287 1.00 0.00 C ATOM 0 H LEU A 19 -2.439 0.974 7.425 1.00 0.00 H new ATOM 0 HA LEU A 19 0.221 0.114 8.175 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.258 -0.023 5.512 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.162 -0.948 5.957 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.207 -1.276 7.724 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.287 -2.872 6.179 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.289 -1.215 5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.129 -2.414 4.908 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.478 -3.637 7.645 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.244 -3.207 6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.143 -2.546 8.086 1.00 0.00 H new ATOM 256 N ILE A 20 1.694 1.327 6.388 1.00 0.00 N ATOM 257 CA ILE A 20 2.616 2.264 5.743 1.00 0.00 C ATOM 258 C ILE A 20 2.843 1.863 4.285 1.00 0.00 C ATOM 259 O ILE A 20 2.901 0.676 3.960 1.00 0.00 O ATOM 260 CB ILE A 20 3.985 2.326 6.493 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.787 2.803 7.941 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.981 3.246 5.771 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.626 2.049 8.955 1.00 0.00 C ATOM 0 H ILE A 20 2.093 0.404 6.558 1.00 0.00 H new ATOM 0 HA ILE A 20 2.162 3.254 5.781 1.00 0.00 H new ATOM 0 HB ILE A 20 4.399 1.318 6.503 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.029 3.864 8.000 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.735 2.701 8.206 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.922 3.265 6.320 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.157 2.872 4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.571 4.255 5.717 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.431 2.442 9.953 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.368 0.990 8.926 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.682 2.172 8.716 1.00 0.00 H new ATOM 275 N CYS A 21 2.981 2.874 3.423 1.00 0.00 N ATOM 276 CA CYS A 21 3.231 2.664 1.998 1.00 0.00 C ATOM 277 C CYS A 21 4.718 2.410 1.754 1.00 0.00 C ATOM 278 O CYS A 21 5.541 3.334 1.792 1.00 0.00 O ATOM 279 CB CYS A 21 2.758 3.879 1.200 1.00 0.00 C ATOM 280 SG CYS A 21 0.958 3.940 0.929 1.00 0.00 S ATOM 0 H CYS A 21 2.923 3.856 3.693 1.00 0.00 H new ATOM 0 HA CYS A 21 2.673 1.789 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.066 4.785 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.260 3.882 0.233 1.00 0.00 H new ATOM 285 N TYR A 22 5.049 1.136 1.525 1.00 0.00 N ATOM 286 CA TYR A 22 6.423 0.716 1.282 1.00 0.00 C ATOM 287 C TYR A 22 6.844 0.984 -0.164 1.00 0.00 C ATOM 288 O TYR A 22 6.047 0.779 -1.079 1.00 0.00 O ATOM 289 CB TYR A 22 6.581 -0.768 1.599 1.00 0.00 C ATOM 290 CG TYR A 22 6.788 -1.051 3.067 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.066 -1.072 3.608 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.712 -1.295 3.911 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.269 -1.328 4.950 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.905 -1.553 5.254 1.00 0.00 C ATOM 295 CZ TYR A 22 7.185 -1.568 5.769 1.00 0.00 C ATOM 296 OH TYR A 22 7.382 -1.823 7.107 1.00 0.00 O ATOM 0 H TYR A 22 4.372 0.373 1.504 1.00 0.00 H new ATOM 0 HA TYR A 22 7.070 1.300 1.937 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.694 -1.301 1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.428 -1.163 1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.916 -0.885 2.969 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.709 -1.283 3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.270 -1.340 5.356 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.059 -1.742 5.898 1.00 0.00 H new ATOM 0 HH TYR A 22 6.542 -1.686 7.593 1.00 0.00 H new ATOM 306 N PRO A 23 8.109 1.444 -0.391 1.00 0.00 N ATOM 307 CA PRO A 23 8.631 1.732 -1.742 1.00 0.00 C ATOM 308 C PRO A 23 8.855 0.448 -2.564 1.00 0.00 C ATOM 309 O PRO A 23 9.987 0.093 -2.919 1.00 0.00 O ATOM 310 CB PRO A 23 9.953 2.465 -1.458 1.00 0.00 C ATOM 311 CG PRO A 23 10.384 1.997 -0.109 1.00 0.00 C ATOM 312 CD PRO A 23 9.120 1.719 0.659 1.00 0.00 C ATOM 0 HA PRO A 23 7.938 2.319 -2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.703 2.230 -2.213 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.814 3.546 -1.473 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.999 1.100 -0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.986 2.755 0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.240 0.868 1.329 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.833 2.571 1.275 1.00 0.00 H new ATOM 320 N THR A 24 7.746 -0.235 -2.852 1.00 0.00 N ATOM 321 CA THR A 24 7.766 -1.489 -3.602 1.00 0.00 C ATOM 322 C THR A 24 7.511 -1.240 -5.085 1.00 0.00 C ATOM 323 O THR A 24 6.835 -0.274 -5.450 1.00 0.00 O ATOM 324 CB THR A 24 6.715 -2.492 -3.056 1.00 0.00 C ATOM 325 OG1 THR A 24 5.388 -2.008 -3.296 1.00 0.00 O ATOM 326 CG2 THR A 24 6.899 -2.719 -1.561 1.00 0.00 C ATOM 0 H THR A 24 6.812 0.065 -2.572 1.00 0.00 H new ATOM 0 HA THR A 24 8.758 -1.923 -3.478 1.00 0.00 H new ATOM 0 HB THR A 24 6.860 -3.437 -3.579 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.170 -2.108 -4.246 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.149 -3.426 -1.205 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.895 -3.121 -1.374 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.785 -1.773 -1.033 1.00 0.00 H new ATOM 334 N PHE A 25 8.056 -2.116 -5.929 1.00 0.00 N ATOM 335 CA PHE A 25 7.896 -1.988 -7.370 1.00 0.00 C ATOM 336 C PHE A 25 6.916 -3.026 -7.924 1.00 0.00 C ATOM 337 O PHE A 25 6.875 -4.160 -7.437 1.00 0.00 O ATOM 338 CB PHE A 25 9.251 -2.105 -8.072 1.00 0.00 C ATOM 339 CG PHE A 25 9.856 -0.778 -8.445 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.475 0.018 -7.491 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.803 -0.328 -9.755 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.029 1.236 -7.838 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.355 0.889 -10.107 1.00 0.00 C ATOM 344 CZ PHE A 25 10.969 1.672 -9.148 1.00 0.00 C ATOM 0 H PHE A 25 8.611 -2.920 -5.636 1.00 0.00 H new ATOM 0 HA PHE A 25 7.480 -1.001 -7.569 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.943 -2.639 -7.421 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.133 -2.706 -8.973 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.524 -0.318 -6.466 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.325 -0.935 -10.509 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.508 1.846 -7.086 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.307 1.228 -11.131 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.401 2.623 -9.422 1.00 0.00 H new ATOM 354 N PRO A 26 6.109 -2.647 -8.959 1.00 0.00 N ATOM 355 CA PRO A 26 6.127 -1.301 -9.574 1.00 0.00 C ATOM 356 C PRO A 26 5.399 -0.245 -8.732 1.00 0.00 C ATOM 357 O PRO A 26 5.779 0.929 -8.738 1.00 0.00 O ATOM 358 CB PRO A 26 5.401 -1.494 -10.911 1.00 0.00 C ATOM 359 CG PRO A 26 5.067 -2.952 -11.012 1.00 0.00 C ATOM 360 CD PRO A 26 5.114 -3.505 -9.616 1.00 0.00 C ATOM 0 HA PRO A 26 7.148 -0.932 -9.672 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.497 -0.886 -10.952 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.033 -1.183 -11.743 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.079 -3.093 -11.451 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.779 -3.468 -11.657 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.143 -3.447 -9.125 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.414 -4.553 -9.606 1.00 0.00 H new ATOM 368 N GLU A 27 4.354 -0.679 -8.017 1.00 0.00 N ATOM 369 CA GLU A 27 3.560 0.215 -7.169 1.00 0.00 C ATOM 370 C GLU A 27 3.720 -0.147 -5.678 1.00 0.00 C ATOM 371 O GLU A 27 3.831 -1.331 -5.349 1.00 0.00 O ATOM 372 CB GLU A 27 2.073 0.197 -7.588 1.00 0.00 C ATOM 373 CG GLU A 27 1.474 -1.195 -7.810 1.00 0.00 C ATOM 374 CD GLU A 27 0.228 -1.162 -8.675 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.863 -0.886 -8.137 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.347 -1.411 -9.893 1.00 0.00 O ATOM 0 H GLU A 27 4.038 -1.649 -8.010 1.00 0.00 H new ATOM 0 HA GLU A 27 3.935 1.229 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.490 0.708 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.964 0.772 -8.507 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.220 -1.837 -8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.231 -1.640 -6.845 1.00 0.00 H new ATOM 383 N PRO A 28 3.729 0.866 -4.751 1.00 0.00 N ATOM 384 CA PRO A 28 3.888 0.628 -3.293 1.00 0.00 C ATOM 385 C PRO A 28 2.747 -0.190 -2.672 1.00 0.00 C ATOM 386 O PRO A 28 1.641 -0.242 -3.216 1.00 0.00 O ATOM 387 CB PRO A 28 3.918 2.040 -2.693 1.00 0.00 C ATOM 388 CG PRO A 28 3.275 2.920 -3.707 1.00 0.00 C ATOM 389 CD PRO A 28 3.600 2.317 -5.044 1.00 0.00 C ATOM 0 HA PRO A 28 4.783 0.038 -3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.380 2.075 -1.746 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.941 2.358 -2.490 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.197 2.970 -3.553 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.655 3.939 -3.636 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.813 2.510 -5.773 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.523 2.727 -5.455 1.00 0.00 H new ATOM 397 N ILE A 29 3.044 -0.819 -1.529 1.00 0.00 N ATOM 398 CA ILE A 29 2.070 -1.645 -0.806 1.00 0.00 C ATOM 399 C ILE A 29 1.905 -1.124 0.626 1.00 0.00 C ATOM 400 O ILE A 29 2.820 -0.506 1.179 1.00 0.00 O ATOM 401 CB ILE A 29 2.493 -3.157 -0.778 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.015 -3.651 -2.160 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.354 -4.062 -0.285 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.062 -3.466 -3.343 1.00 0.00 C ATOM 0 H ILE A 29 3.959 -0.771 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 29 1.120 -1.576 -1.335 1.00 0.00 H new ATOM 0 HB ILE A 29 3.316 -3.226 -0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.945 -3.128 -2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.258 -4.710 -2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.689 -5.099 -0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.068 -3.769 0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.495 -3.961 -0.949 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.531 -3.845 -4.251 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.139 -4.014 -3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.837 -2.407 -3.466 1.00 0.00 H new ATOM 416 N CYS A 30 0.731 -1.386 1.213 1.00 0.00 N ATOM 417 CA CYS A 30 0.421 -0.962 2.576 1.00 0.00 C ATOM 418 C CYS A 30 0.829 -2.039 3.590 1.00 0.00 C ATOM 419 O CYS A 30 0.333 -3.170 3.538 1.00 0.00 O ATOM 420 CB CYS A 30 -1.076 -0.664 2.698 1.00 0.00 C ATOM 421 SG CYS A 30 -1.550 1.048 2.280 1.00 0.00 S ATOM 0 H CYS A 30 -0.025 -1.896 0.756 1.00 0.00 H new ATOM 0 HA CYS A 30 0.988 -0.057 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.623 -1.347 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.392 -0.875 3.720 1.00 0.00 H new ATOM 426 N GLY A 31 1.743 -1.676 4.498 1.00 0.00 N ATOM 427 CA GLY A 31 2.218 -2.607 5.513 1.00 0.00 C ATOM 428 C GLY A 31 2.740 -1.914 6.759 1.00 0.00 C ATOM 429 O GLY A 31 3.354 -0.849 6.667 1.00 0.00 O ATOM 0 H GLY A 31 2.163 -0.748 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.405 -3.278 5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.010 -3.224 5.089 1.00 0.00 H new ATOM 433 N VAL A 32 2.495 -2.533 7.922 1.00 0.00 N ATOM 434 CA VAL A 32 2.945 -1.991 9.214 1.00 0.00 C ATOM 435 C VAL A 32 4.336 -2.523 9.583 1.00 0.00 C ATOM 436 O VAL A 32 5.289 -1.717 9.600 1.00 0.00 O ATOM 437 CB VAL A 32 1.948 -2.289 10.381 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.818 -1.269 10.408 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.367 -3.703 10.304 1.00 0.00 C ATOM 440 OXT VAL A 32 4.458 -3.741 9.844 1.00 0.00 O ATOM 0 H VAL A 32 1.985 -3.413 7.996 1.00 0.00 H new ATOM 0 HA VAL A 32 2.989 -0.910 9.084 1.00 0.00 H new ATOM 0 HB VAL A 32 2.522 -2.214 11.305 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.139 -1.500 11.229 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.232 -0.271 10.549 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.272 -1.305 9.465 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.681 -3.860 11.136 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.830 -3.825 9.363 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.176 -4.432 10.358 1.00 0.00 H new TER 450 VAL A 32