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 26:sc= 0.0743 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 168:sc= 0.0107 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.09! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.789 0.512 2.724 1.00 0.00 N HETATM 2 CA PCA A 1 -15.442 1.114 2.733 1.00 0.00 C HETATM 3 CB PCA A 1 -14.819 0.476 3.948 1.00 0.00 C HETATM 4 CG PCA A 1 -15.894 -0.238 4.681 1.00 0.00 C HETATM 5 CD PCA A 1 -17.131 -0.225 3.805 1.00 0.00 C HETATM 6 OE PCA A 1 -18.268 -0.484 4.198 1.00 0.00 O HETATM 7 C PCA A 1 -14.626 0.852 1.471 1.00 0.00 C HETATM 8 O PCA A 1 -14.793 -0.184 0.821 1.00 0.00 O HETATM 0 H2 PCA A 1 -17.276 0.737 3.615 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.480 2.203 2.763 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.030 -0.217 3.655 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.359 1.232 4.584 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.592 -1.262 4.902 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.095 0.248 5.635 1.00 0.00 H new ATOM 15 N TRP A 2 -13.740 1.800 1.139 1.00 0.00 N ATOM 16 CA TRP A 2 -12.878 1.696 -0.036 1.00 0.00 C ATOM 17 C TRP A 2 -11.478 2.200 0.300 1.00 0.00 C ATOM 18 O TRP A 2 -11.215 3.409 0.306 1.00 0.00 O ATOM 19 CB TRP A 2 -13.454 2.481 -1.226 1.00 0.00 C ATOM 20 CG TRP A 2 -14.804 1.996 -1.676 1.00 0.00 C ATOM 21 CD1 TRP A 2 -16.014 2.380 -1.173 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.087 1.042 -2.714 1.00 0.00 C ATOM 23 NE1 TRP A 2 -17.027 1.726 -1.825 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.486 0.900 -2.776 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.294 0.293 -3.594 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.109 0.044 -3.682 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.916 -0.554 -4.493 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.311 -0.671 -4.530 1.00 0.00 C ATOM 0 H TRP A 2 -13.604 2.656 1.678 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.824 0.646 -0.324 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.529 3.534 -0.953 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.758 2.417 -2.062 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.153 3.096 -0.376 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -18.023 1.836 -1.633 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.217 0.376 -3.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.184 -0.051 -3.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.316 -1.135 -5.178 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.766 -1.341 -5.244 1.00 0.00 H new ATOM 39 N CYS A 3 -10.599 1.254 0.628 1.00 0.00 N ATOM 40 CA CYS A 3 -9.202 1.547 0.979 1.00 0.00 C ATOM 41 C CYS A 3 -8.308 0.331 0.727 1.00 0.00 C ATOM 42 O CYS A 3 -8.796 -0.801 0.638 1.00 0.00 O ATOM 43 CB CYS A 3 -9.081 1.983 2.452 1.00 0.00 C ATOM 44 SG CYS A 3 -9.612 0.723 3.662 1.00 0.00 S ATOM 0 H CYS A 3 -10.831 0.261 0.659 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.870 2.367 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.043 2.248 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.676 2.884 2.601 1.00 0.00 H new ATOM 49 N ALA A 4 -6.996 0.581 0.613 1.00 0.00 N ATOM 50 CA ALA A 4 -6.006 -0.476 0.389 1.00 0.00 C ATOM 51 C ALA A 4 -5.571 -1.095 1.721 1.00 0.00 C ATOM 52 O ALA A 4 -5.061 -0.398 2.600 1.00 0.00 O ATOM 53 CB ALA A 4 -4.807 0.087 -0.371 1.00 0.00 C ATOM 0 H ALA A 4 -6.595 1.517 0.673 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.458 -1.264 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.075 -0.704 -0.534 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.137 0.479 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.351 0.888 0.210 1.00 0.00 H new ATOM 59 N GLU A 5 -5.786 -2.409 1.856 1.00 0.00 N ATOM 60 CA GLU A 5 -5.446 -3.138 3.086 1.00 0.00 C ATOM 61 C GLU A 5 -3.997 -3.669 3.050 1.00 0.00 C ATOM 62 O GLU A 5 -3.153 -3.126 2.330 1.00 0.00 O ATOM 63 CB GLU A 5 -6.480 -4.267 3.335 1.00 0.00 C ATOM 64 CG GLU A 5 -6.516 -5.365 2.271 1.00 0.00 C ATOM 65 CD GLU A 5 -7.697 -6.302 2.440 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.765 -6.021 1.858 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.551 -7.318 3.151 1.00 0.00 O ATOM 0 H GLU A 5 -6.195 -2.992 1.126 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.495 -2.446 3.927 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.267 -4.726 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.472 -3.820 3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.559 -4.907 1.283 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.591 -5.940 2.316 1.00 0.00 H new ATOM 74 N GLU A 6 -3.726 -4.730 3.830 1.00 0.00 N ATOM 75 CA GLU A 6 -2.391 -5.338 3.907 1.00 0.00 C ATOM 76 C GLU A 6 -2.147 -6.297 2.736 1.00 0.00 C ATOM 77 O GLU A 6 -2.806 -7.336 2.617 1.00 0.00 O ATOM 78 CB GLU A 6 -2.179 -6.056 5.265 1.00 0.00 C ATOM 79 CG GLU A 6 -3.250 -7.086 5.647 1.00 0.00 C ATOM 80 CD GLU A 6 -4.478 -6.456 6.281 1.00 0.00 C ATOM 81 OE1 GLU A 6 -4.482 -6.276 7.518 1.00 0.00 O ATOM 82 OE2 GLU A 6 -5.433 -6.142 5.540 1.00 0.00 O ATOM 0 H GLU A 6 -4.422 -5.186 4.420 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.660 -4.533 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.211 -6.557 5.243 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.130 -5.302 6.050 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.550 -7.638 4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.820 -7.809 6.340 1.00 0.00 H new ATOM 89 N GLY A 7 -1.199 -5.920 1.875 1.00 0.00 N ATOM 90 CA GLY A 7 -0.863 -6.728 0.709 1.00 0.00 C ATOM 91 C GLY A 7 -1.436 -6.161 -0.581 1.00 0.00 C ATOM 92 O GLY A 7 -1.351 -6.800 -1.634 1.00 0.00 O ATOM 0 H GLY A 7 -0.654 -5.063 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.221 -6.798 0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.237 -7.741 0.854 1.00 0.00 H new ATOM 96 N GLU A 8 -2.018 -4.959 -0.490 1.00 0.00 N ATOM 97 CA GLU A 8 -2.611 -4.283 -1.643 1.00 0.00 C ATOM 98 C GLU A 8 -1.841 -3.004 -1.964 1.00 0.00 C ATOM 99 O GLU A 8 -1.134 -2.465 -1.108 1.00 0.00 O ATOM 100 CB GLU A 8 -4.089 -3.960 -1.375 1.00 0.00 C ATOM 101 CG GLU A 8 -5.018 -5.168 -1.450 1.00 0.00 C ATOM 102 CD GLU A 8 -5.352 -5.573 -2.876 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.611 -6.400 -3.448 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.356 -5.063 -3.418 1.00 0.00 O ATOM 0 H GLU A 8 -2.089 -4.433 0.381 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.551 -4.951 -2.502 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.177 -3.509 -0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.423 -3.214 -2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.552 -6.010 -0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.941 -4.943 -0.916 1.00 0.00 H new ATOM 111 N SER A 9 -1.997 -2.517 -3.202 1.00 0.00 N ATOM 112 CA SER A 9 -1.312 -1.305 -3.658 1.00 0.00 C ATOM 113 C SER A 9 -2.016 -0.039 -3.173 1.00 0.00 C ATOM 114 O SER A 9 -3.236 0.093 -3.309 1.00 0.00 O ATOM 115 CB SER A 9 -1.221 -1.296 -5.183 1.00 0.00 C ATOM 116 OG SER A 9 -2.502 -1.422 -5.778 1.00 0.00 O ATOM 0 H SER A 9 -2.595 -2.948 -3.907 1.00 0.00 H new ATOM 0 HA SER A 9 -0.309 -1.313 -3.231 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.753 -0.369 -5.516 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.581 -2.114 -5.516 1.00 0.00 H new ATOM 0 HG SER A 9 -3.183 -1.077 -5.164 1.00 0.00 H new ATOM 122 N CYS A 10 -1.229 0.880 -2.608 1.00 0.00 N ATOM 123 CA CYS A 10 -1.755 2.146 -2.097 1.00 0.00 C ATOM 124 C CYS A 10 -1.485 3.294 -3.083 1.00 0.00 C ATOM 125 O CYS A 10 -1.396 4.465 -2.690 1.00 0.00 O ATOM 126 CB CYS A 10 -1.154 2.448 -0.717 1.00 0.00 C ATOM 127 SG CYS A 10 0.647 2.721 -0.720 1.00 0.00 S ATOM 0 H CYS A 10 -0.222 0.769 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.836 2.055 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.642 3.333 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.382 1.620 -0.046 1.00 0.00 H new ATOM 132 N GLU A 11 -1.385 2.942 -4.373 1.00 0.00 N ATOM 133 CA GLU A 11 -1.130 3.916 -5.445 1.00 0.00 C ATOM 134 C GLU A 11 -2.424 4.621 -5.893 1.00 0.00 C ATOM 135 O GLU A 11 -2.376 5.611 -6.629 1.00 0.00 O ATOM 136 CB GLU A 11 -0.439 3.224 -6.640 1.00 0.00 C ATOM 137 CG GLU A 11 -1.269 2.140 -7.339 1.00 0.00 C ATOM 138 CD GLU A 11 -1.986 2.658 -8.571 1.00 0.00 C ATOM 139 OE1 GLU A 11 -3.135 3.128 -8.436 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.397 2.593 -9.670 1.00 0.00 O ATOM 0 H GLU A 11 -1.478 1.981 -4.701 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.464 4.684 -5.050 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.172 3.984 -7.374 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.492 2.777 -6.291 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.616 1.315 -7.623 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.002 1.740 -6.638 1.00 0.00 H new ATOM 147 N VAL A 12 -3.565 4.093 -5.436 1.00 0.00 N ATOM 148 CA VAL A 12 -4.874 4.641 -5.777 1.00 0.00 C ATOM 149 C VAL A 12 -5.635 5.039 -4.499 1.00 0.00 C ATOM 150 O VAL A 12 -6.291 6.085 -4.461 1.00 0.00 O ATOM 151 CB VAL A 12 -5.690 3.635 -6.665 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.008 2.321 -5.940 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.965 4.275 -7.211 1.00 0.00 C ATOM 0 H VAL A 12 -3.603 3.279 -4.823 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.735 5.544 -6.371 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.044 3.384 -7.506 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.573 1.667 -6.604 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.078 1.830 -5.652 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.599 2.531 -5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.504 3.550 -7.821 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.597 4.592 -6.381 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.705 5.140 -7.821 1.00 0.00 H new ATOM 163 N TYR A 13 -5.531 4.193 -3.468 1.00 0.00 N ATOM 164 CA TYR A 13 -6.184 4.432 -2.191 1.00 0.00 C ATOM 165 C TYR A 13 -5.205 4.257 -1.020 1.00 0.00 C ATOM 166 O TYR A 13 -4.231 3.509 -1.137 1.00 0.00 O ATOM 167 CB TYR A 13 -7.357 3.472 -2.018 1.00 0.00 C ATOM 168 CG TYR A 13 -8.651 3.949 -2.642 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.903 3.777 -3.999 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.625 4.564 -1.867 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.088 4.206 -4.564 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.813 4.995 -2.425 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.039 4.814 -3.775 1.00 0.00 C ATOM 174 OH TYR A 13 -12.221 5.243 -4.334 1.00 0.00 O ATOM 0 H TYR A 13 -4.992 3.328 -3.502 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.544 5.461 -2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.090 2.509 -2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.521 3.305 -0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.160 3.300 -4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.451 4.708 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.268 4.065 -5.620 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.561 5.471 -1.808 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.782 5.649 -3.641 1.00 0.00 H new ATOM 184 N PRO A 14 -5.456 4.944 0.132 1.00 0.00 N ATOM 185 CA PRO A 14 -4.600 4.849 1.337 1.00 0.00 C ATOM 186 C PRO A 14 -4.730 3.485 2.040 1.00 0.00 C ATOM 187 O PRO A 14 -5.409 2.590 1.531 1.00 0.00 O ATOM 188 CB PRO A 14 -5.139 5.981 2.230 1.00 0.00 C ATOM 189 CG PRO A 14 -6.556 6.177 1.807 1.00 0.00 C ATOM 190 CD PRO A 14 -6.587 5.880 0.337 1.00 0.00 C ATOM 0 HA PRO A 14 -3.539 4.939 1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.077 5.713 3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.560 6.895 2.099 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.223 5.512 2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.887 7.196 2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.535 5.430 0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.466 6.787 -0.255 1.00 0.00 H new ATOM 198 N CYS A 15 -4.077 3.333 3.207 1.00 0.00 N ATOM 199 CA CYS A 15 -4.144 2.084 3.974 1.00 0.00 C ATOM 200 C CYS A 15 -5.454 2.016 4.781 1.00 0.00 C ATOM 201 O CYS A 15 -6.228 2.980 4.784 1.00 0.00 O ATOM 202 CB CYS A 15 -2.924 1.945 4.892 1.00 0.00 C ATOM 203 SG CYS A 15 -1.316 2.109 4.041 1.00 0.00 S ATOM 0 H CYS A 15 -3.501 4.058 3.634 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.133 1.248 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.986 2.701 5.675 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.964 0.973 5.384 1.00 0.00 H new ATOM 208 N CYS A 16 -5.695 0.886 5.460 1.00 0.00 N ATOM 209 CA CYS A 16 -6.932 0.701 6.223 1.00 0.00 C ATOM 210 C CYS A 16 -6.686 0.541 7.731 1.00 0.00 C ATOM 211 O CYS A 16 -7.249 1.293 8.531 1.00 0.00 O ATOM 212 CB CYS A 16 -7.690 -0.510 5.680 1.00 0.00 C ATOM 213 SG CYS A 16 -7.977 -0.465 3.878 1.00 0.00 S ATOM 0 H CYS A 16 -5.054 0.093 5.495 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.529 1.605 6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.132 -1.414 5.926 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.652 -0.581 6.188 1.00 0.00 H new ATOM 218 N ASP A 17 -5.848 -0.435 8.108 1.00 0.00 N ATOM 219 CA ASP A 17 -5.550 -0.713 9.522 1.00 0.00 C ATOM 220 C ASP A 17 -4.402 0.158 10.066 1.00 0.00 C ATOM 221 O ASP A 17 -3.873 -0.106 11.154 1.00 0.00 O ATOM 222 CB ASP A 17 -5.213 -2.202 9.698 1.00 0.00 C ATOM 223 CG ASP A 17 -6.427 -3.098 9.528 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.111 -3.370 10.537 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.690 -3.529 8.385 1.00 0.00 O ATOM 0 H ASP A 17 -5.363 -1.047 7.452 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.441 -0.462 10.098 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.451 -2.487 8.972 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.785 -2.360 10.688 1.00 0.00 H new ATOM 230 N GLY A 18 -4.041 1.206 9.315 1.00 0.00 N ATOM 231 CA GLY A 18 -2.959 2.099 9.723 1.00 0.00 C ATOM 232 C GLY A 18 -1.602 1.625 9.232 1.00 0.00 C ATOM 233 O GLY A 18 -0.597 1.760 9.936 1.00 0.00 O ATOM 0 H GLY A 18 -4.481 1.452 8.428 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.153 3.100 9.338 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.943 2.174 10.810 1.00 0.00 H new ATOM 237 N LEU A 19 -1.590 1.069 8.016 1.00 0.00 N ATOM 238 CA LEU A 19 -0.376 0.546 7.384 1.00 0.00 C ATOM 239 C LEU A 19 0.430 1.669 6.722 1.00 0.00 C ATOM 240 O LEU A 19 -0.051 2.799 6.594 1.00 0.00 O ATOM 241 CB LEU A 19 -0.753 -0.518 6.341 1.00 0.00 C ATOM 242 CG LEU A 19 -1.646 -1.662 6.849 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.654 -2.076 5.786 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.804 -2.857 7.264 1.00 0.00 C ATOM 0 H LEU A 19 -2.426 0.969 7.441 1.00 0.00 H new ATOM 0 HA LEU A 19 0.247 0.094 8.156 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.262 -0.025 5.513 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.165 -0.948 5.940 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.191 -1.299 7.720 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.274 -2.887 6.169 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.286 -1.225 5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.125 -2.414 4.895 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.455 -3.655 7.620 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.230 -3.212 6.408 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.122 -2.562 8.062 1.00 0.00 H new ATOM 256 N ILE A 20 1.655 1.339 6.305 1.00 0.00 N ATOM 257 CA ILE A 20 2.547 2.300 5.662 1.00 0.00 C ATOM 258 C ILE A 20 2.811 1.899 4.211 1.00 0.00 C ATOM 259 O ILE A 20 2.914 0.712 3.892 1.00 0.00 O ATOM 260 CB ILE A 20 3.896 2.423 6.438 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.649 2.928 7.868 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.889 3.346 5.726 1.00 0.00 C ATOM 263 CD1 ILE A 20 3.550 1.821 8.895 1.00 0.00 C ATOM 0 H ILE A 20 2.052 0.405 6.404 1.00 0.00 H new ATOM 0 HA ILE A 20 2.055 3.272 5.676 1.00 0.00 H new ATOM 0 HB ILE A 20 4.336 1.426 6.475 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.457 3.602 8.150 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.728 3.510 7.884 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.812 3.401 6.302 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.104 2.952 4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.458 4.343 5.635 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.375 2.253 9.880 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.723 1.159 8.638 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.480 1.252 8.908 1.00 0.00 H new ATOM 275 N CYS A 21 2.928 2.911 3.346 1.00 0.00 N ATOM 276 CA CYS A 21 3.205 2.705 1.927 1.00 0.00 C ATOM 277 C CYS A 21 4.697 2.462 1.706 1.00 0.00 C ATOM 278 O CYS A 21 5.511 3.394 1.748 1.00 0.00 O ATOM 279 CB CYS A 21 2.736 3.918 1.122 1.00 0.00 C ATOM 280 SG CYS A 21 0.938 3.981 0.846 1.00 0.00 S ATOM 0 H CYS A 21 2.833 3.891 3.611 1.00 0.00 H new ATOM 0 HA CYS A 21 2.660 1.825 1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.045 4.826 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.241 3.916 0.156 1.00 0.00 H new ATOM 285 N TYR A 22 5.044 1.191 1.494 1.00 0.00 N ATOM 286 CA TYR A 22 6.424 0.781 1.271 1.00 0.00 C ATOM 287 C TYR A 22 6.852 1.026 -0.175 1.00 0.00 C ATOM 288 O TYR A 22 6.062 0.800 -1.091 1.00 0.00 O ATOM 289 CB TYR A 22 6.596 -0.694 1.618 1.00 0.00 C ATOM 290 CG TYR A 22 6.792 -0.948 3.093 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.064 -0.935 3.648 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.712 -1.194 3.928 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.256 -1.164 4.997 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.895 -1.424 5.279 1.00 0.00 C ATOM 295 CZ TYR A 22 7.169 -1.407 5.808 1.00 0.00 C ATOM 296 OH TYR A 22 7.355 -1.635 7.153 1.00 0.00 O ATOM 0 H TYR A 22 4.375 0.421 1.473 1.00 0.00 H new ATOM 0 HA TYR A 22 7.060 1.383 1.920 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.719 -1.244 1.276 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.453 -1.090 1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.918 -0.743 3.015 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.713 -1.206 3.517 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.252 -1.153 5.413 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.045 -1.616 5.917 1.00 0.00 H new ATOM 0 HH TYR A 22 6.491 -1.599 7.614 1.00 0.00 H new ATOM 306 N PRO A 23 8.114 1.492 -0.401 1.00 0.00 N ATOM 307 CA PRO A 23 8.643 1.760 -1.755 1.00 0.00 C ATOM 308 C PRO A 23 8.872 0.465 -2.558 1.00 0.00 C ATOM 309 O PRO A 23 10.006 0.112 -2.908 1.00 0.00 O ATOM 310 CB PRO A 23 9.964 2.499 -1.476 1.00 0.00 C ATOM 311 CG PRO A 23 10.385 2.057 -0.115 1.00 0.00 C ATOM 312 CD PRO A 23 9.114 1.799 0.650 1.00 0.00 C ATOM 0 HA PRO A 23 7.951 2.337 -2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.719 2.249 -2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.825 3.579 -1.513 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.997 1.157 -0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.987 2.823 0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.229 0.968 1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.820 2.668 1.238 1.00 0.00 H new ATOM 320 N THR A 24 7.766 -0.228 -2.836 1.00 0.00 N ATOM 321 CA THR A 24 7.792 -1.493 -3.567 1.00 0.00 C ATOM 322 C THR A 24 7.533 -1.270 -5.053 1.00 0.00 C ATOM 323 O THR A 24 6.865 -0.303 -5.432 1.00 0.00 O ATOM 324 CB THR A 24 6.749 -2.492 -3.004 1.00 0.00 C ATOM 325 OG1 THR A 24 5.419 -2.012 -3.240 1.00 0.00 O ATOM 326 CG2 THR A 24 6.944 -2.705 -1.507 1.00 0.00 C ATOM 0 H THR A 24 6.831 0.072 -2.561 1.00 0.00 H new ATOM 0 HA THR A 24 8.787 -1.918 -3.438 1.00 0.00 H new ATOM 0 HB THR A 24 6.893 -3.442 -3.518 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.199 -2.112 -4.190 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.198 -3.410 -1.140 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.942 -3.103 -1.323 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.831 -1.754 -0.986 1.00 0.00 H new ATOM 334 N PHE A 25 8.066 -2.167 -5.883 1.00 0.00 N ATOM 335 CA PHE A 25 7.898 -2.066 -7.326 1.00 0.00 C ATOM 336 C PHE A 25 6.932 -3.127 -7.857 1.00 0.00 C ATOM 337 O PHE A 25 6.910 -4.253 -7.349 1.00 0.00 O ATOM 338 CB PHE A 25 9.252 -2.176 -8.033 1.00 0.00 C ATOM 339 CG PHE A 25 9.832 -0.850 -8.443 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.444 -0.019 -7.512 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.762 -0.432 -9.762 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.974 1.198 -7.893 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.291 0.784 -10.147 1.00 0.00 C ATOM 344 CZ PHE A 25 10.898 1.601 -9.213 1.00 0.00 C ATOM 0 H PHE A 25 8.617 -2.970 -5.578 1.00 0.00 H new ATOM 0 HA PHE A 25 7.467 -1.088 -7.539 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.956 -2.681 -7.372 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.139 -2.802 -8.918 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.506 -0.328 -6.479 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.288 -1.065 -10.498 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.448 1.834 -7.160 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.230 1.097 -11.179 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.312 2.552 -9.513 1.00 0.00 H new ATOM 354 N PRO A 26 6.112 -2.777 -8.894 1.00 0.00 N ATOM 355 CA PRO A 26 6.105 -1.443 -9.531 1.00 0.00 C ATOM 356 C PRO A 26 5.390 -0.375 -8.693 1.00 0.00 C ATOM 357 O PRO A 26 5.803 0.788 -8.683 1.00 0.00 O ATOM 358 CB PRO A 26 5.355 -1.663 -10.851 1.00 0.00 C ATOM 359 CG PRO A 26 5.055 -3.128 -10.934 1.00 0.00 C ATOM 360 CD PRO A 26 5.132 -3.667 -9.533 1.00 0.00 C ATOM 0 HA PRO A 26 7.121 -1.069 -9.656 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.436 -1.077 -10.877 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.961 -1.343 -11.699 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.066 -3.297 -11.359 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.771 -3.633 -11.582 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.165 -3.630 -9.032 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.459 -4.707 -9.517 1.00 0.00 H new ATOM 368 N GLU A 27 4.319 -0.782 -7.996 1.00 0.00 N ATOM 369 CA GLU A 27 3.547 0.135 -7.154 1.00 0.00 C ATOM 370 C GLU A 27 3.728 -0.196 -5.659 1.00 0.00 C ATOM 371 O GLU A 27 3.856 -1.371 -5.308 1.00 0.00 O ATOM 372 CB GLU A 27 2.049 0.133 -7.542 1.00 0.00 C ATOM 373 CG GLU A 27 1.366 -1.240 -7.548 1.00 0.00 C ATOM 374 CD GLU A 27 1.590 -2.011 -8.837 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.103 -1.560 -9.895 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.248 -3.071 -8.787 1.00 0.00 O ATOM 0 H GLU A 27 3.970 -1.740 -8.001 1.00 0.00 H new ATOM 0 HA GLU A 27 3.933 1.140 -7.326 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.512 0.782 -6.850 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.949 0.573 -8.534 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.739 -1.829 -6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.295 -1.107 -7.392 1.00 0.00 H new ATOM 383 N PRO A 28 3.736 0.835 -4.751 1.00 0.00 N ATOM 384 CA PRO A 28 3.907 0.623 -3.292 1.00 0.00 C ATOM 385 C PRO A 28 2.768 -0.185 -2.657 1.00 0.00 C ATOM 386 O PRO A 28 1.657 -0.234 -3.195 1.00 0.00 O ATOM 387 CB PRO A 28 3.934 2.044 -2.715 1.00 0.00 C ATOM 388 CG PRO A 28 3.284 2.907 -3.741 1.00 0.00 C ATOM 389 CD PRO A 28 3.601 2.279 -5.070 1.00 0.00 C ATOM 0 HA PRO A 28 4.806 0.042 -3.086 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.399 2.092 -1.767 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.956 2.369 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.207 2.960 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.664 3.927 -3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.808 2.457 -5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.520 2.683 -5.495 1.00 0.00 H new ATOM 397 N ILE A 29 3.066 -0.811 -1.515 1.00 0.00 N ATOM 398 CA ILE A 29 2.088 -1.627 -0.788 1.00 0.00 C ATOM 399 C ILE A 29 1.932 -1.105 0.644 1.00 0.00 C ATOM 400 O ILE A 29 2.859 -0.506 1.200 1.00 0.00 O ATOM 401 CB ILE A 29 2.500 -3.142 -0.761 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.025 -3.636 -2.140 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.346 -4.033 -0.279 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.073 -3.459 -3.325 1.00 0.00 C ATOM 0 H ILE A 29 3.983 -0.768 -1.071 1.00 0.00 H new ATOM 0 HA ILE A 29 1.136 -1.549 -1.313 1.00 0.00 H new ATOM 0 HB ILE A 29 3.319 -3.223 -0.047 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.952 -3.109 -2.363 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.273 -4.694 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.668 -5.074 -0.273 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.055 -3.738 0.729 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.494 -3.920 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.545 -3.838 -4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.152 -4.011 -3.138 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.842 -2.401 -3.452 1.00 0.00 H new ATOM 416 N CYS A 30 0.752 -1.344 1.226 1.00 0.00 N ATOM 417 CA CYS A 30 0.446 -0.918 2.590 1.00 0.00 C ATOM 418 C CYS A 30 0.859 -1.996 3.601 1.00 0.00 C ATOM 419 O CYS A 30 0.362 -3.128 3.550 1.00 0.00 O ATOM 420 CB CYS A 30 -1.053 -0.624 2.716 1.00 0.00 C ATOM 421 SG CYS A 30 -1.535 1.084 2.297 1.00 0.00 S ATOM 0 H CYS A 30 -0.013 -1.836 0.765 1.00 0.00 H new ATOM 0 HA CYS A 30 1.011 -0.011 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.599 -1.310 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.365 -0.834 3.739 1.00 0.00 H new ATOM 426 N GLY A 31 1.778 -1.637 4.507 1.00 0.00 N ATOM 427 CA GLY A 31 2.255 -2.575 5.516 1.00 0.00 C ATOM 428 C GLY A 31 2.764 -1.897 6.773 1.00 0.00 C ATOM 429 O GLY A 31 3.336 -0.804 6.708 1.00 0.00 O ATOM 0 H GLY A 31 2.200 -0.710 4.557 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.446 -3.255 5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.054 -3.181 5.090 1.00 0.00 H new ATOM 433 N VAL A 32 2.555 -2.557 7.921 1.00 0.00 N ATOM 434 CA VAL A 32 2.999 -2.039 9.223 1.00 0.00 C ATOM 435 C VAL A 32 4.375 -2.601 9.600 1.00 0.00 C ATOM 436 O VAL A 32 4.471 -3.822 9.848 1.00 0.00 O ATOM 437 CB VAL A 32 1.984 -2.328 10.378 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.872 -1.291 10.401 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.383 -3.733 10.284 1.00 0.00 C ATOM 440 OXT VAL A 32 5.342 -1.811 9.640 1.00 0.00 O ATOM 0 H VAL A 32 2.078 -3.457 7.974 1.00 0.00 H new ATOM 0 HA VAL A 32 3.063 -0.957 9.105 1.00 0.00 H new ATOM 0 HB VAL A 32 2.548 -2.267 11.309 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.181 -1.516 11.213 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.301 -0.301 10.554 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.336 -1.312 9.452 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.685 -3.886 11.107 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.856 -3.840 9.336 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.180 -4.474 10.342 1.00 0.00 H new TER 450 VAL A 32