USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 ALA N :NH3+ 146:sc= 0.0123 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.0504 K(o=-0.05,f=-0.8) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00817 USER MOD Single : A 17 SER OG : rot 180:sc= 0.345 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.21 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.107 -1.215 -0.442 1.00 52.53 N ATOM 2 CA ALA A 1 1.822 0.012 -0.772 1.00 64.33 C ATOM 3 C ALA A 1 3.196 0.041 -0.110 1.00 53.21 C ATOM 4 O ALA A 1 3.355 -0.393 1.030 1.00 33.22 O ATOM 5 CB ALA A 1 1.007 1.227 -0.356 1.00 21.14 C ATOM 0 H1 ALA A 1 0.089 -1.015 -0.372 1.00 52.53 H new ATOM 0 H2 ALA A 1 1.271 -1.923 -1.186 1.00 52.53 H new ATOM 0 H3 ALA A 1 1.451 -1.583 0.468 1.00 52.53 H new ATOM 0 HA ALA A 1 1.967 0.039 -1.852 1.00 64.33 H new ATOM 0 HB1 ALA A 1 1.554 2.136 -0.609 1.00 21.14 H new ATOM 0 HB2 ALA A 1 0.051 1.221 -0.880 1.00 21.14 H new ATOM 0 HB3 ALA A 1 0.831 1.196 0.719 1.00 21.14 H new ATOM 11 N ALA A 2 4.185 0.556 -0.833 1.00 61.40 N ATOM 12 CA ALA A 2 5.545 0.643 -0.315 1.00 33.43 C ATOM 13 C ALA A 2 5.707 1.852 0.599 1.00 3.34 C ATOM 14 O ALA A 2 5.849 1.711 1.813 1.00 34.13 O ATOM 15 CB ALA A 2 6.543 0.707 -1.461 1.00 24.43 C ATOM 0 H ALA A 2 4.070 0.919 -1.779 1.00 61.40 H new ATOM 0 HA ALA A 2 5.742 -0.253 0.273 1.00 33.43 H new ATOM 0 HB1 ALA A 2 7.554 0.772 -1.060 1.00 24.43 H new ATOM 0 HB2 ALA A 2 6.452 -0.190 -2.073 1.00 24.43 H new ATOM 0 HB3 ALA A 2 6.339 1.586 -2.073 1.00 24.43 H new ATOM 21 N GLY A 3 5.687 3.043 0.007 1.00 21.24 N ATOM 22 CA GLY A 3 5.834 4.260 0.784 1.00 63.01 C ATOM 23 C GLY A 3 6.913 5.172 0.233 1.00 15.12 C ATOM 24 O GLY A 3 7.987 4.711 -0.152 1.00 35.01 O ATOM 0 H GLY A 3 5.572 3.186 -0.996 1.00 21.24 H new ATOM 0 HA2 GLY A 3 4.884 4.794 0.800 1.00 63.01 H new ATOM 0 HA3 GLY A 3 6.072 4.002 1.816 1.00 63.01 H new ATOM 28 N GLN A 4 6.625 6.469 0.194 1.00 1.24 N ATOM 29 CA GLN A 4 7.578 7.447 -0.316 1.00 4.41 C ATOM 30 C GLN A 4 8.470 7.974 0.804 1.00 63.33 C ATOM 31 O GLN A 4 8.000 8.252 1.907 1.00 24.55 O ATOM 32 CB GLN A 4 6.841 8.608 -0.985 1.00 40.52 C ATOM 33 CG GLN A 4 7.653 9.302 -2.067 1.00 71.13 C ATOM 34 CD GLN A 4 7.344 10.782 -2.170 1.00 54.44 C ATOM 35 OE1 GLN A 4 6.284 11.239 -1.739 1.00 63.33 O ATOM 36 NE2 GLN A 4 8.269 11.542 -2.744 1.00 4.32 N ATOM 0 H GLN A 4 5.740 6.866 0.509 1.00 1.24 H new ATOM 0 HA GLN A 4 8.208 6.951 -1.055 1.00 4.41 H new ATOM 0 HB2 GLN A 4 5.914 8.236 -1.421 1.00 40.52 H new ATOM 0 HB3 GLN A 4 6.565 9.339 -0.225 1.00 40.52 H new ATOM 0 HG2 GLN A 4 8.715 9.170 -1.860 1.00 71.13 H new ATOM 0 HG3 GLN A 4 7.454 8.826 -3.027 1.00 71.13 H new ATOM 0 HE21 GLN A 4 9.133 11.122 -3.087 1.00 4.32 H new ATOM 0 HE22 GLN A 4 8.116 12.546 -2.842 1.00 4.32 H new ATOM 45 N CYS A 5 9.760 8.108 0.512 1.00 12.34 N ATOM 46 CA CYS A 5 10.719 8.600 1.494 1.00 13.41 C ATOM 47 C CYS A 5 10.458 10.068 1.821 1.00 40.13 C ATOM 48 O CYS A 5 9.884 10.802 1.015 1.00 25.24 O ATOM 49 CB CYS A 5 12.147 8.428 0.974 1.00 40.34 C ATOM 50 SG CYS A 5 12.535 6.739 0.412 1.00 41.44 S ATOM 0 H CYS A 5 10.165 7.883 -0.397 1.00 12.34 H new ATOM 0 HA CYS A 5 10.599 8.016 2.406 1.00 13.41 H new ATOM 0 HB2 CYS A 5 12.307 9.120 0.147 1.00 40.34 H new ATOM 0 HB3 CYS A 5 12.846 8.706 1.763 1.00 40.34 H new ATOM 55 N TYR A 6 10.883 10.489 3.007 1.00 65.23 N ATOM 56 CA TYR A 6 10.695 11.868 3.441 1.00 34.33 C ATOM 57 C TYR A 6 12.016 12.630 3.425 1.00 40.04 C ATOM 58 O TYR A 6 12.970 12.256 4.107 1.00 11.12 O ATOM 59 CB TYR A 6 10.090 11.904 4.846 1.00 60.41 C ATOM 60 CG TYR A 6 9.591 13.271 5.256 1.00 64.13 C ATOM 61 CD1 TYR A 6 10.475 14.259 5.671 1.00 44.01 C ATOM 62 CD2 TYR A 6 8.236 13.575 5.227 1.00 72.23 C ATOM 63 CE1 TYR A 6 10.024 15.509 6.047 1.00 51.20 C ATOM 64 CE2 TYR A 6 7.775 14.823 5.600 1.00 64.14 C ATOM 65 CZ TYR A 6 8.673 15.786 6.009 1.00 3.44 C ATOM 66 OH TYR A 6 8.220 17.031 6.382 1.00 53.12 O ATOM 0 H TYR A 6 11.360 9.895 3.685 1.00 65.23 H new ATOM 0 HA TYR A 6 10.010 12.351 2.744 1.00 34.33 H new ATOM 0 HB2 TYR A 6 9.263 11.195 4.895 1.00 60.41 H new ATOM 0 HB3 TYR A 6 10.839 11.570 5.564 1.00 60.41 H new ATOM 0 HD1 TYR A 6 11.533 14.046 5.700 1.00 44.01 H new ATOM 0 HD2 TYR A 6 7.530 12.823 4.907 1.00 72.23 H new ATOM 0 HE1 TYR A 6 10.725 16.265 6.369 1.00 51.20 H new ATOM 0 HE2 TYR A 6 6.718 15.043 5.571 1.00 64.14 H new ATOM 0 HH TYR A 6 7.244 17.063 6.297 1.00 53.12 H new ATOM 76 N ARG A 7 12.063 13.702 2.640 1.00 65.41 N ATOM 77 CA ARG A 7 13.267 14.517 2.533 1.00 50.43 C ATOM 78 C ARG A 7 14.498 13.644 2.310 1.00 20.34 C ATOM 79 O ARG A 7 15.586 13.951 2.796 1.00 32.32 O ATOM 80 CB ARG A 7 13.450 15.363 3.794 1.00 33.05 C ATOM 81 CG ARG A 7 14.314 16.595 3.582 1.00 0.01 C ATOM 82 CD ARG A 7 14.174 17.579 4.733 1.00 54.21 C ATOM 83 NE ARG A 7 15.420 18.292 4.999 1.00 63.13 N ATOM 84 CZ ARG A 7 16.455 17.752 5.633 1.00 33.34 C ATOM 85 NH1 ARG A 7 16.392 16.499 6.065 1.00 52.54 N ATOM 86 NH2 ARG A 7 17.555 18.464 5.838 1.00 42.35 N ATOM 0 H ARG A 7 11.282 14.026 2.069 1.00 65.41 H new ATOM 0 HA ARG A 7 13.152 15.178 1.674 1.00 50.43 H new ATOM 0 HB2 ARG A 7 12.471 15.675 4.157 1.00 33.05 H new ATOM 0 HB3 ARG A 7 13.897 14.746 4.573 1.00 33.05 H new ATOM 0 HG2 ARG A 7 15.357 16.296 3.482 1.00 0.01 H new ATOM 0 HG3 ARG A 7 14.032 17.082 2.649 1.00 0.01 H new ATOM 0 HD2 ARG A 7 13.388 18.298 4.502 1.00 54.21 H new ATOM 0 HD3 ARG A 7 13.864 17.045 5.631 1.00 54.21 H new ATOM 0 HE ARG A 7 15.500 19.258 4.681 1.00 63.13 H new ATOM 0 HH11 ARG A 7 15.548 15.948 5.911 1.00 52.54 H new ATOM 0 HH12 ARG A 7 17.188 16.087 6.552 1.00 52.54 H new ATOM 0 HH21 ARG A 7 17.607 19.428 5.509 1.00 42.35 H new ATOM 0 HH22 ARG A 7 18.349 18.048 6.325 1.00 42.35 H new ATOM 100 N GLY A 8 14.318 12.552 1.573 1.00 55.23 N ATOM 101 CA GLY A 8 15.421 11.651 1.300 1.00 64.54 C ATOM 102 C GLY A 8 15.783 10.797 2.499 1.00 44.30 C ATOM 103 O GLY A 8 16.952 10.471 2.707 1.00 61.11 O ATOM 0 H GLY A 8 13.427 12.276 1.160 1.00 55.23 H new ATOM 0 HA2 GLY A 8 15.159 11.004 0.463 1.00 64.54 H new ATOM 0 HA3 GLY A 8 16.292 12.230 0.994 1.00 64.54 H new ATOM 107 N ARG A 9 14.779 10.436 3.291 1.00 2.31 N ATOM 108 CA ARG A 9 14.998 9.618 4.478 1.00 43.31 C ATOM 109 C ARG A 9 13.740 8.834 4.838 1.00 53.24 C ATOM 110 O ARG A 9 12.631 9.369 4.804 1.00 41.10 O ATOM 111 CB ARG A 9 15.420 10.496 5.658 1.00 52.13 C ATOM 112 CG ARG A 9 15.711 9.712 6.927 1.00 61.03 C ATOM 113 CD ARG A 9 14.667 9.980 7.999 1.00 33.31 C ATOM 114 NE ARG A 9 15.011 11.136 8.822 1.00 51.33 N ATOM 115 CZ ARG A 9 14.264 11.568 9.832 1.00 24.21 C ATOM 116 NH1 ARG A 9 13.138 10.941 10.143 1.00 10.42 N ATOM 117 NH2 ARG A 9 14.644 12.628 10.534 1.00 24.21 N ATOM 0 H ARG A 9 13.806 10.697 3.132 1.00 2.31 H new ATOM 0 HA ARG A 9 15.796 8.909 4.258 1.00 43.31 H new ATOM 0 HB2 ARG A 9 16.309 11.062 5.379 1.00 52.13 H new ATOM 0 HB3 ARG A 9 14.631 11.220 5.861 1.00 52.13 H new ATOM 0 HG2 ARG A 9 15.736 8.646 6.700 1.00 61.03 H new ATOM 0 HG3 ARG A 9 16.698 9.981 7.304 1.00 61.03 H new ATOM 0 HD2 ARG A 9 13.698 10.146 7.528 1.00 33.31 H new ATOM 0 HD3 ARG A 9 14.566 9.100 8.634 1.00 33.31 H new ATOM 0 HE ARG A 9 15.872 11.640 8.610 1.00 51.33 H new ATOM 0 HH11 ARG A 9 12.844 10.125 9.606 1.00 10.42 H new ATOM 0 HH12 ARG A 9 12.566 11.275 10.919 1.00 10.42 H new ATOM 0 HH21 ARG A 9 15.510 13.112 10.298 1.00 24.21 H new ATOM 0 HH22 ARG A 9 14.070 12.959 11.309 1.00 24.21 H new ATOM 131 N CYS A 10 13.919 7.563 5.181 1.00 12.13 N ATOM 132 CA CYS A 10 12.799 6.704 5.546 1.00 11.14 C ATOM 133 C CYS A 10 12.717 6.531 7.060 1.00 22.23 C ATOM 134 O CYS A 10 13.557 7.043 7.800 1.00 12.34 O ATOM 135 CB CYS A 10 12.936 5.338 4.872 1.00 23.53 C ATOM 136 SG CYS A 10 12.749 5.380 3.061 1.00 62.22 S ATOM 0 H CYS A 10 14.830 7.105 5.214 1.00 12.13 H new ATOM 0 HA CYS A 10 11.881 7.181 5.202 1.00 11.14 H new ATOM 0 HB2 CYS A 10 13.913 4.921 5.116 1.00 23.53 H new ATOM 0 HB3 CYS A 10 12.188 4.663 5.288 1.00 23.53 H new ATOM 141 N SER A 11 11.700 5.805 7.513 1.00 22.33 N ATOM 142 CA SER A 11 11.506 5.566 8.939 1.00 42.43 C ATOM 143 C SER A 11 12.653 4.740 9.512 1.00 5.35 C ATOM 144 O SER A 11 13.235 3.902 8.824 1.00 13.44 O ATOM 145 CB SER A 11 10.176 4.850 9.181 1.00 2.43 C ATOM 146 OG SER A 11 9.162 5.357 8.331 1.00 71.31 O ATOM 0 H SER A 11 10.998 5.372 6.914 1.00 22.33 H new ATOM 0 HA SER A 11 11.488 6.531 9.445 1.00 42.43 H new ATOM 0 HB2 SER A 11 10.298 3.781 9.009 1.00 2.43 H new ATOM 0 HB3 SER A 11 9.877 4.973 10.222 1.00 2.43 H new ATOM 0 HG SER A 11 8.322 4.882 8.504 1.00 71.31 H new ATOM 152 N GLY A 12 12.974 4.984 10.780 1.00 41.03 N ATOM 153 CA GLY A 12 14.050 4.256 11.426 1.00 63.32 C ATOM 154 C GLY A 12 13.901 2.754 11.284 1.00 70.00 C ATOM 155 O GLY A 12 13.104 2.133 11.986 1.00 53.32 O ATOM 0 H GLY A 12 12.508 5.673 11.370 1.00 41.03 H new ATOM 0 HA2 GLY A 12 15.003 4.566 10.997 1.00 63.32 H new ATOM 0 HA3 GLY A 12 14.077 4.517 12.484 1.00 63.32 H new ATOM 159 N GLY A 13 14.670 2.168 10.371 1.00 32.31 N ATOM 160 CA GLY A 13 14.603 0.734 10.155 1.00 52.33 C ATOM 161 C GLY A 13 14.551 0.372 8.684 1.00 61.12 C ATOM 162 O GLY A 13 15.119 -0.638 8.265 1.00 11.10 O ATOM 0 H GLY A 13 15.338 2.660 9.777 1.00 32.31 H new ATOM 0 HA2 GLY A 13 15.471 0.260 10.612 1.00 52.33 H new ATOM 0 HA3 GLY A 13 13.721 0.335 10.656 1.00 52.33 H new ATOM 166 N LEU A 14 13.868 1.196 7.897 1.00 74.51 N ATOM 167 CA LEU A 14 13.742 0.956 6.463 1.00 30.14 C ATOM 168 C LEU A 14 14.818 1.710 5.689 1.00 41.11 C ATOM 169 O LEU A 14 15.580 2.489 6.262 1.00 1.04 O ATOM 170 CB LEU A 14 12.355 1.379 5.975 1.00 23.42 C ATOM 171 CG LEU A 14 11.201 0.445 6.343 1.00 41.34 C ATOM 172 CD1 LEU A 14 9.872 1.046 5.912 1.00 34.35 C ATOM 173 CD2 LEU A 14 11.400 -0.924 5.709 1.00 50.21 C ATOM 0 H LEU A 14 13.393 2.036 8.227 1.00 74.51 H new ATOM 0 HA LEU A 14 13.873 -0.111 6.285 1.00 30.14 H new ATOM 0 HB2 LEU A 14 12.137 2.369 6.376 1.00 23.42 H new ATOM 0 HB3 LEU A 14 12.387 1.474 4.890 1.00 23.42 H new ATOM 0 HG LEU A 14 11.188 0.323 7.426 1.00 41.34 H new ATOM 0 HD11 LEU A 14 9.062 0.368 6.181 1.00 34.35 H new ATOM 0 HD12 LEU A 14 9.726 2.003 6.413 1.00 34.35 H new ATOM 0 HD13 LEU A 14 9.874 1.198 4.833 1.00 34.35 H new ATOM 0 HD21 LEU A 14 10.570 -1.575 5.982 1.00 50.21 H new ATOM 0 HD22 LEU A 14 11.439 -0.821 4.625 1.00 50.21 H new ATOM 0 HD23 LEU A 14 12.334 -1.358 6.066 1.00 50.21 H new ATOM 185 N CYS A 15 14.873 1.475 4.382 1.00 5.22 N ATOM 186 CA CYS A 15 15.854 2.133 3.527 1.00 24.05 C ATOM 187 C CYS A 15 15.182 2.757 2.308 1.00 71.42 C ATOM 188 O CYS A 15 14.177 2.247 1.811 1.00 42.05 O ATOM 189 CB CYS A 15 16.923 1.134 3.079 1.00 32.22 C ATOM 190 SG CYS A 15 18.035 0.585 4.414 1.00 53.41 S ATOM 0 H CYS A 15 14.249 0.834 3.892 1.00 5.22 H new ATOM 0 HA CYS A 15 16.328 2.927 4.104 1.00 24.05 H new ATOM 0 HB2 CYS A 15 16.432 0.262 2.648 1.00 32.22 H new ATOM 0 HB3 CYS A 15 17.520 1.587 2.287 1.00 32.22 H new ATOM 195 N CYS A 16 15.743 3.862 1.831 1.00 41.45 N ATOM 196 CA CYS A 16 15.199 4.557 0.670 1.00 63.12 C ATOM 197 C CYS A 16 15.719 3.940 -0.626 1.00 2.42 C ATOM 198 O CYS A 16 16.927 3.795 -0.815 1.00 73.42 O ATOM 199 CB CYS A 16 15.562 6.042 0.722 1.00 51.41 C ATOM 200 SG CYS A 16 14.495 7.105 -0.304 1.00 62.50 S ATOM 0 H CYS A 16 16.575 4.296 2.230 1.00 41.45 H new ATOM 0 HA CYS A 16 14.114 4.454 0.691 1.00 63.12 H new ATOM 0 HB2 CYS A 16 15.509 6.382 1.756 1.00 51.41 H new ATOM 0 HB3 CYS A 16 16.596 6.164 0.399 1.00 51.41 H new ATOM 205 N SER A 17 14.799 3.581 -1.514 1.00 75.45 N ATOM 206 CA SER A 17 15.163 2.977 -2.791 1.00 31.43 C ATOM 207 C SER A 17 15.551 4.046 -3.807 1.00 5.43 C ATOM 208 O SER A 17 15.355 5.240 -3.576 1.00 22.23 O ATOM 209 CB SER A 17 14.003 2.140 -3.333 1.00 35.22 C ATOM 210 OG SER A 17 13.037 2.959 -3.969 1.00 71.23 O ATOM 0 H SER A 17 13.795 3.698 -1.374 1.00 75.45 H new ATOM 0 HA SER A 17 16.023 2.329 -2.625 1.00 31.43 H new ATOM 0 HB2 SER A 17 14.382 1.403 -4.041 1.00 35.22 H new ATOM 0 HB3 SER A 17 13.536 1.588 -2.517 1.00 35.22 H new ATOM 0 HG SER A 17 12.307 2.400 -4.308 1.00 71.23 H new ATOM 216 N LYS A 18 16.104 3.610 -4.933 1.00 43.24 N ATOM 217 CA LYS A 18 16.520 4.528 -5.987 1.00 65.13 C ATOM 218 C LYS A 18 15.310 5.165 -6.663 1.00 5.32 C ATOM 219 O LYS A 18 15.449 6.099 -7.453 1.00 41.13 O ATOM 220 CB LYS A 18 17.369 3.792 -7.027 1.00 3.23 C ATOM 221 CG LYS A 18 18.387 4.681 -7.721 1.00 14.22 C ATOM 222 CD LYS A 18 19.679 3.934 -8.005 1.00 75.41 C ATOM 223 CE LYS A 18 20.887 4.852 -7.906 1.00 61.35 C ATOM 224 NZ LYS A 18 21.376 5.271 -9.249 1.00 51.41 N ATOM 0 H LYS A 18 16.275 2.626 -5.140 1.00 43.24 H new ATOM 0 HA LYS A 18 17.117 5.318 -5.531 1.00 65.13 H new ATOM 0 HB2 LYS A 18 17.891 2.968 -6.540 1.00 3.23 H new ATOM 0 HB3 LYS A 18 16.711 3.354 -7.777 1.00 3.23 H new ATOM 0 HG2 LYS A 18 17.968 5.054 -8.656 1.00 14.22 H new ATOM 0 HG3 LYS A 18 18.598 5.550 -7.097 1.00 14.22 H new ATOM 0 HD2 LYS A 18 19.787 3.111 -7.299 1.00 75.41 H new ATOM 0 HD3 LYS A 18 19.635 3.495 -9.002 1.00 75.41 H new ATOM 0 HE2 LYS A 18 20.625 5.735 -7.323 1.00 61.35 H new ATOM 0 HE3 LYS A 18 21.688 4.342 -7.371 1.00 61.35 H new ATOM 0 HZ1 LYS A 18 22.200 5.896 -9.139 1.00 51.41 H new ATOM 0 HZ2 LYS A 18 21.650 4.430 -9.797 1.00 51.41 H new ATOM 0 HZ3 LYS A 18 20.620 5.780 -9.750 1.00 51.41 H new ATOM 238 N TYR A 19 14.125 4.656 -6.345 1.00 43.35 N ATOM 239 CA TYR A 19 12.891 5.176 -6.923 1.00 21.34 C ATOM 240 C TYR A 19 12.185 6.112 -5.947 1.00 4.41 C ATOM 241 O TYR A 19 11.086 6.594 -6.216 1.00 33.11 O ATOM 242 CB TYR A 19 11.959 4.025 -7.307 1.00 4.03 C ATOM 243 CG TYR A 19 12.186 3.504 -8.708 1.00 41.30 C ATOM 244 CD1 TYR A 19 13.126 2.512 -8.958 1.00 74.13 C ATOM 245 CD2 TYR A 19 11.460 4.004 -9.782 1.00 14.41 C ATOM 246 CE1 TYR A 19 13.336 2.034 -10.237 1.00 64.01 C ATOM 247 CE2 TYR A 19 11.663 3.531 -11.064 1.00 13.31 C ATOM 248 CZ TYR A 19 12.602 2.547 -11.286 1.00 65.44 C ATOM 249 OH TYR A 19 12.808 2.072 -12.562 1.00 5.14 O ATOM 0 H TYR A 19 13.993 3.885 -5.691 1.00 43.35 H new ATOM 0 HA TYR A 19 13.149 5.741 -7.819 1.00 21.34 H new ATOM 0 HB2 TYR A 19 12.093 3.208 -6.598 1.00 4.03 H new ATOM 0 HB3 TYR A 19 10.926 4.359 -7.216 1.00 4.03 H new ATOM 0 HD1 TYR A 19 13.702 2.108 -8.139 1.00 74.13 H new ATOM 0 HD2 TYR A 19 10.724 4.776 -9.612 1.00 14.41 H new ATOM 0 HE1 TYR A 19 14.071 1.263 -10.415 1.00 64.01 H new ATOM 0 HE2 TYR A 19 11.089 3.930 -11.887 1.00 13.31 H new ATOM 0 HH TYR A 19 12.211 2.537 -13.184 1.00 5.14 H new ATOM 259 N GLY A 20 12.828 6.367 -4.811 1.00 30.31 N ATOM 260 CA GLY A 20 12.249 7.245 -3.811 1.00 75.14 C ATOM 261 C GLY A 20 11.263 6.527 -2.911 1.00 12.53 C ATOM 262 O GLY A 20 10.559 7.159 -2.122 1.00 31.41 O ATOM 0 H GLY A 20 13.740 5.981 -4.566 1.00 30.31 H new ATOM 0 HA2 GLY A 20 13.046 7.674 -3.203 1.00 75.14 H new ATOM 0 HA3 GLY A 20 11.746 8.074 -4.308 1.00 75.14 H new ATOM 266 N TYR A 21 11.210 5.205 -3.029 1.00 2.55 N ATOM 267 CA TYR A 21 10.300 4.402 -2.221 1.00 61.32 C ATOM 268 C TYR A 21 11.060 3.640 -1.140 1.00 33.25 C ATOM 269 O TYR A 21 12.126 3.077 -1.392 1.00 14.12 O ATOM 270 CB TYR A 21 9.531 3.420 -3.107 1.00 15.51 C ATOM 271 CG TYR A 21 8.721 4.092 -4.193 1.00 72.11 C ATOM 272 CD1 TYR A 21 7.898 5.174 -3.906 1.00 3.04 C ATOM 273 CD2 TYR A 21 8.779 3.645 -5.507 1.00 63.43 C ATOM 274 CE1 TYR A 21 7.156 5.790 -4.895 1.00 22.13 C ATOM 275 CE2 TYR A 21 8.042 4.255 -6.503 1.00 51.32 C ATOM 276 CZ TYR A 21 7.232 5.327 -6.192 1.00 15.12 C ATOM 277 OH TYR A 21 6.495 5.939 -7.180 1.00 60.23 O ATOM 0 H TYR A 21 11.786 4.667 -3.676 1.00 2.55 H new ATOM 0 HA TYR A 21 9.593 5.076 -1.737 1.00 61.32 H new ATOM 0 HB2 TYR A 21 10.237 2.729 -3.567 1.00 15.51 H new ATOM 0 HB3 TYR A 21 8.864 2.826 -2.483 1.00 15.51 H new ATOM 0 HD1 TYR A 21 7.837 5.540 -2.892 1.00 3.04 H new ATOM 0 HD2 TYR A 21 9.412 2.805 -5.754 1.00 63.43 H new ATOM 0 HE1 TYR A 21 6.520 6.629 -4.654 1.00 22.13 H new ATOM 0 HE2 TYR A 21 8.100 3.895 -7.519 1.00 51.32 H new ATOM 0 HH TYR A 21 6.662 5.493 -8.037 1.00 60.23 H new ATOM 287 N CYS A 22 10.503 3.626 0.067 1.00 73.22 N ATOM 288 CA CYS A 22 11.125 2.934 1.189 1.00 60.30 C ATOM 289 C CYS A 22 10.923 1.425 1.078 1.00 54.34 C ATOM 290 O CYS A 22 9.998 0.960 0.412 1.00 23.25 O ATOM 291 CB CYS A 22 10.547 3.441 2.512 1.00 61.33 C ATOM 292 SG CYS A 22 10.670 5.245 2.734 1.00 21.41 S ATOM 0 H CYS A 22 9.621 4.087 0.293 1.00 73.22 H new ATOM 0 HA CYS A 22 12.195 3.142 1.164 1.00 60.30 H new ATOM 0 HB2 CYS A 22 9.499 3.149 2.574 1.00 61.33 H new ATOM 0 HB3 CYS A 22 11.065 2.948 3.335 1.00 61.33 H new ATOM 297 N GLY A 23 11.795 0.667 1.735 1.00 74.52 N ATOM 298 CA GLY A 23 11.695 -0.781 1.697 1.00 13.22 C ATOM 299 C GLY A 23 12.888 -1.461 2.338 1.00 32.25 C ATOM 300 O GLY A 23 13.582 -0.865 3.162 1.00 21.40 O ATOM 0 H GLY A 23 12.569 1.029 2.293 1.00 74.52 H new ATOM 0 HA2 GLY A 23 10.785 -1.093 2.209 1.00 13.22 H new ATOM 0 HA3 GLY A 23 11.607 -1.109 0.661 1.00 13.22 H new ATOM 304 N SER A 24 13.126 -2.713 1.962 1.00 61.43 N ATOM 305 CA SER A 24 14.240 -3.478 2.510 1.00 44.31 C ATOM 306 C SER A 24 15.036 -4.152 1.397 1.00 63.23 C ATOM 307 O SER A 24 14.810 -3.897 0.215 1.00 65.24 O ATOM 308 CB SER A 24 13.729 -4.530 3.496 1.00 53.41 C ATOM 309 OG SER A 24 14.795 -5.093 4.240 1.00 63.14 O ATOM 0 H SER A 24 12.562 -3.220 1.280 1.00 61.43 H new ATOM 0 HA SER A 24 14.898 -2.787 3.037 1.00 44.31 H new ATOM 0 HB2 SER A 24 13.008 -4.076 4.175 1.00 53.41 H new ATOM 0 HB3 SER A 24 13.205 -5.317 2.954 1.00 53.41 H new ATOM 0 HG SER A 24 14.442 -5.761 4.864 1.00 63.14 H new ATOM 315 N GLY A 25 15.970 -5.015 1.785 1.00 63.42 N ATOM 316 CA GLY A 25 16.786 -5.714 0.809 1.00 5.30 C ATOM 317 C GLY A 25 18.061 -4.963 0.476 1.00 73.44 C ATOM 318 O GLY A 25 18.227 -3.834 0.932 1.00 3.52 O ATOM 0 H GLY A 25 16.176 -5.243 2.758 1.00 63.42 H new ATOM 0 HA2 GLY A 25 17.040 -6.702 1.193 1.00 5.30 H new ATOM 0 HA3 GLY A 25 16.208 -5.865 -0.103 1.00 5.30 H new ATOM 322 N PRO A 26 18.951 -5.610 -0.323 1.00 61.42 N ATOM 323 CA PRO A 26 20.206 -4.985 -0.705 1.00 21.54 C ATOM 324 C PRO A 26 19.982 -3.909 -1.768 1.00 54.22 C ATOM 325 O PRO A 26 20.784 -2.993 -1.949 1.00 72.32 O ATOM 326 CB PRO A 26 21.082 -6.128 -1.192 1.00 4.13 C ATOM 327 CG PRO A 26 20.136 -7.276 -1.502 1.00 71.05 C ATOM 328 CD PRO A 26 18.787 -6.949 -0.883 1.00 22.05 C ATOM 0 HA PRO A 26 20.683 -4.459 0.122 1.00 21.54 H new ATOM 0 HB2 PRO A 26 21.646 -5.837 -2.078 1.00 4.13 H new ATOM 0 HB3 PRO A 26 21.808 -6.415 -0.431 1.00 4.13 H new ATOM 0 HG2 PRO A 26 20.039 -7.410 -2.579 1.00 71.05 H new ATOM 0 HG3 PRO A 26 20.525 -8.211 -1.098 1.00 71.05 H new ATOM 0 HD2 PRO A 26 17.993 -6.972 -1.629 1.00 22.05 H new ATOM 0 HD3 PRO A 26 18.520 -7.671 -0.111 1.00 22.05 H new ATOM 336 N ALA A 27 18.863 -4.040 -2.473 1.00 73.52 N ATOM 337 CA ALA A 27 18.505 -3.094 -3.522 1.00 51.32 C ATOM 338 C ALA A 27 17.906 -1.821 -2.932 1.00 61.34 C ATOM 339 O ALA A 27 17.615 -0.868 -3.655 1.00 11.11 O ATOM 340 CB ALA A 27 17.531 -3.733 -4.501 1.00 31.44 C ATOM 0 H ALA A 27 18.189 -4.793 -2.336 1.00 73.52 H new ATOM 0 HA ALA A 27 19.415 -2.823 -4.057 1.00 51.32 H new ATOM 0 HB1 ALA A 27 17.273 -3.014 -5.279 1.00 31.44 H new ATOM 0 HB2 ALA A 27 17.994 -4.609 -4.956 1.00 31.44 H new ATOM 0 HB3 ALA A 27 16.627 -4.034 -3.971 1.00 31.44 H new ATOM 346 N TYR A 28 17.724 -1.814 -1.617 1.00 2.44 N ATOM 347 CA TYR A 28 17.157 -0.659 -0.930 1.00 71.02 C ATOM 348 C TYR A 28 18.158 -0.066 0.056 1.00 10.52 C ATOM 349 O TYR A 28 18.275 1.154 0.183 1.00 60.24 O ATOM 350 CB TYR A 28 15.874 -1.055 -0.197 1.00 5.15 C ATOM 351 CG TYR A 28 14.687 -1.244 -1.113 1.00 35.24 C ATOM 352 CD1 TYR A 28 14.709 -2.197 -2.124 1.00 22.23 C ATOM 353 CD2 TYR A 28 13.542 -0.470 -0.968 1.00 42.20 C ATOM 354 CE1 TYR A 28 13.627 -2.373 -2.964 1.00 35.34 C ATOM 355 CE2 TYR A 28 12.454 -0.640 -1.802 1.00 44.03 C ATOM 356 CZ TYR A 28 12.501 -1.593 -2.799 1.00 4.34 C ATOM 357 OH TYR A 28 11.420 -1.764 -3.633 1.00 24.34 O ATOM 0 H TYR A 28 17.961 -2.595 -1.005 1.00 2.44 H new ATOM 0 HA TYR A 28 16.921 0.098 -1.678 1.00 71.02 H new ATOM 0 HB2 TYR A 28 16.050 -1.980 0.352 1.00 5.15 H new ATOM 0 HB3 TYR A 28 15.635 -0.288 0.540 1.00 5.15 H new ATOM 0 HD1 TYR A 28 15.588 -2.811 -2.255 1.00 22.23 H new ATOM 0 HD2 TYR A 28 13.502 0.278 -0.190 1.00 42.20 H new ATOM 0 HE1 TYR A 28 13.662 -3.117 -3.746 1.00 35.34 H new ATOM 0 HE2 TYR A 28 11.572 -0.031 -1.675 1.00 44.03 H new ATOM 0 HH TYR A 28 10.710 -1.137 -3.381 1.00 24.34 H new ATOM 367 N CYS A 29 18.879 -0.937 0.754 1.00 41.05 N ATOM 368 CA CYS A 29 19.871 -0.502 1.729 1.00 22.12 C ATOM 369 C CYS A 29 21.262 -0.449 1.104 1.00 41.52 C ATOM 370 O CYS A 29 22.137 0.279 1.571 1.00 0.05 O ATOM 371 CB CYS A 29 19.878 -1.444 2.935 1.00 2.20 C ATOM 372 SG CYS A 29 18.390 -1.325 3.980 1.00 64.35 S ATOM 0 H CYS A 29 18.794 -1.949 0.662 1.00 41.05 H new ATOM 0 HA CYS A 29 19.602 0.501 2.060 1.00 22.12 H new ATOM 0 HB2 CYS A 29 19.979 -2.470 2.581 1.00 2.20 H new ATOM 0 HB3 CYS A 29 20.755 -1.230 3.545 1.00 2.20 H new ATOM 377 N GLY A 30 21.458 -1.225 0.042 1.00 2.13 N ATOM 378 CA GLY A 30 22.744 -1.251 -0.630 1.00 72.22 C ATOM 379 C GLY A 30 23.748 -2.143 0.073 1.00 73.44 C ATOM 380 O GLY A 30 24.893 -2.263 -0.362 1.00 72.45 O ATOM 0 H GLY A 30 20.749 -1.836 -0.365 1.00 2.13 H new ATOM 0 HA2 GLY A 30 22.608 -1.599 -1.654 1.00 72.22 H new ATOM 0 HA3 GLY A 30 23.141 -0.237 -0.688 1.00 72.22 H new TER 384 GLY A 30