USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 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 SER N :NH3+ 132:sc= 0.0754 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 0:sc= 1.19 USER MOD Single : A 19 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.11) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.178 -5.197 6.205 1.00 40.02 N ATOM 2 CA SER A 1 -5.044 -3.952 6.994 1.00 43.41 C ATOM 3 C SER A 1 -4.924 -2.742 6.058 1.00 43.01 C ATOM 4 O SER A 1 -4.468 -2.885 4.913 1.00 14.01 O ATOM 5 CB SER A 1 -3.827 -4.042 7.942 1.00 4.14 C ATOM 6 OG SER A 1 -3.931 -5.150 8.828 1.00 4.03 O ATOM 0 H1 SER A 1 -4.518 -5.912 6.571 1.00 40.02 H new ATOM 0 H2 SER A 1 -6.152 -5.553 6.282 1.00 40.02 H new ATOM 0 H3 SER A 1 -4.959 -5.001 5.207 1.00 40.02 H new ATOM 0 HA SER A 1 -5.938 -3.824 7.605 1.00 43.41 H new ATOM 0 HB2 SER A 1 -2.913 -4.131 7.354 1.00 4.14 H new ATOM 0 HB3 SER A 1 -3.746 -3.121 8.519 1.00 4.14 H new ATOM 0 HG SER A 1 -3.144 -5.177 9.411 1.00 4.03 H new ATOM 14 N CYS A 2 -5.358 -1.563 6.559 1.00 71.32 N ATOM 15 CA CYS A 2 -5.431 -0.293 5.802 1.00 1.45 C ATOM 16 C CYS A 2 -6.560 -0.354 4.739 1.00 44.11 C ATOM 17 O CYS A 2 -7.075 -1.431 4.420 1.00 22.33 O ATOM 18 CB CYS A 2 -4.054 0.092 5.193 1.00 63.34 C ATOM 19 SG CYS A 2 -2.679 -0.043 6.387 1.00 21.31 S ATOM 0 H CYS A 2 -5.675 -1.466 7.524 1.00 71.32 H new ATOM 0 HA CYS A 2 -5.687 0.506 6.498 1.00 1.45 H new ATOM 0 HB2 CYS A 2 -3.849 -0.552 4.338 1.00 63.34 H new ATOM 0 HB3 CYS A 2 -4.102 1.114 4.818 1.00 63.34 H new ATOM 24 N GLY A 3 -6.932 0.807 4.186 1.00 30.52 N ATOM 25 CA GLY A 3 -8.145 0.923 3.360 1.00 71.11 C ATOM 26 C GLY A 3 -7.913 0.815 1.868 1.00 22.32 C ATOM 27 O GLY A 3 -8.854 1.036 1.099 1.00 5.34 O ATOM 0 H GLY A 3 -6.413 1.679 4.294 1.00 30.52 H new ATOM 0 HA2 GLY A 3 -8.848 0.146 3.661 1.00 71.11 H new ATOM 0 HA3 GLY A 3 -8.620 1.881 3.571 1.00 71.11 H new ATOM 31 N SER A 4 -6.653 0.508 1.459 1.00 2.05 N ATOM 32 CA SER A 4 -6.169 0.579 0.056 1.00 54.22 C ATOM 33 C SER A 4 -6.412 1.980 -0.551 1.00 24.11 C ATOM 34 O SER A 4 -6.391 2.168 -1.776 1.00 33.21 O ATOM 35 CB SER A 4 -6.745 -0.563 -0.834 1.00 52.32 C ATOM 36 OG SER A 4 -8.155 -0.519 -0.942 1.00 72.33 O ATOM 0 H SER A 4 -5.931 0.198 2.110 1.00 2.05 H new ATOM 0 HA SER A 4 -5.091 0.420 0.081 1.00 54.22 H new ATOM 0 HB2 SER A 4 -6.307 -0.496 -1.830 1.00 52.32 H new ATOM 0 HB3 SER A 4 -6.447 -1.526 -0.419 1.00 52.32 H new ATOM 0 HG SER A 4 -8.499 0.241 -0.427 1.00 72.33 H new ATOM 42 N GLU A 5 -6.583 2.968 0.353 1.00 72.11 N ATOM 43 CA GLU A 5 -6.848 4.367 0.003 1.00 3.31 C ATOM 44 C GLU A 5 -5.526 5.017 -0.396 1.00 40.15 C ATOM 45 O GLU A 5 -5.472 5.842 -1.306 1.00 42.30 O ATOM 46 CB GLU A 5 -7.495 5.102 1.215 1.00 53.35 C ATOM 47 CG GLU A 5 -7.867 6.584 0.973 1.00 72.22 C ATOM 48 CD GLU A 5 -8.982 6.777 -0.072 1.00 24.51 C ATOM 49 OE1 GLU A 5 -10.170 6.744 0.301 1.00 60.32 O ATOM 50 OE2 GLU A 5 -8.678 6.953 -1.264 1.00 72.34 O ATOM 0 H GLU A 5 -6.539 2.807 1.359 1.00 72.11 H new ATOM 0 HA GLU A 5 -7.546 4.429 -0.832 1.00 3.31 H new ATOM 0 HB2 GLU A 5 -8.396 4.562 1.506 1.00 53.35 H new ATOM 0 HB3 GLU A 5 -6.806 5.051 2.058 1.00 53.35 H new ATOM 0 HG2 GLU A 5 -8.184 7.029 1.916 1.00 72.22 H new ATOM 0 HG3 GLU A 5 -6.978 7.125 0.648 1.00 72.22 H new ATOM 57 N CYS A 6 -4.452 4.603 0.303 1.00 35.54 N ATOM 58 CA CYS A 6 -3.071 4.958 -0.024 1.00 33.23 C ATOM 59 C CYS A 6 -2.411 3.891 -0.923 1.00 11.41 C ATOM 60 O CYS A 6 -1.270 3.474 -0.702 1.00 31.21 O ATOM 61 CB CYS A 6 -2.284 5.179 1.272 1.00 1.14 C ATOM 62 SG CYS A 6 -2.626 6.782 2.067 1.00 41.42 S ATOM 0 H CYS A 6 -4.528 4.002 1.124 1.00 35.54 H new ATOM 0 HA CYS A 6 -3.068 5.886 -0.596 1.00 33.23 H new ATOM 0 HB2 CYS A 6 -2.520 4.378 1.972 1.00 1.14 H new ATOM 0 HB3 CYS A 6 -1.218 5.110 1.056 1.00 1.14 H new ATOM 67 N ALA A 7 -3.165 3.471 -1.946 1.00 63.11 N ATOM 68 CA ALA A 7 -2.651 2.675 -3.078 1.00 25.45 C ATOM 69 C ALA A 7 -2.740 3.366 -4.498 1.00 71.24 C ATOM 70 O ALA A 7 -2.412 2.677 -5.466 1.00 31.32 O ATOM 71 CB ALA A 7 -3.406 1.342 -3.101 1.00 13.32 C ATOM 0 H ALA A 7 -4.162 3.674 -2.016 1.00 63.11 H new ATOM 0 HA ALA A 7 -1.582 2.549 -2.904 1.00 25.45 H new ATOM 0 HB1 ALA A 7 -3.045 0.733 -3.930 1.00 13.32 H new ATOM 0 HB2 ALA A 7 -3.239 0.813 -2.163 1.00 13.32 H new ATOM 0 HB3 ALA A 7 -4.472 1.530 -3.227 1.00 13.32 H new ATOM 77 N PRO A 8 -3.128 4.707 -4.690 1.00 1.24 N ATOM 78 CA PRO A 8 -3.329 5.293 -6.057 1.00 41.41 C ATOM 79 C PRO A 8 -2.042 5.304 -6.876 1.00 14.32 C ATOM 80 O PRO A 8 -1.997 4.874 -8.035 1.00 31.54 O ATOM 81 CB PRO A 8 -3.760 6.771 -5.783 1.00 65.21 C ATOM 82 CG PRO A 8 -4.186 6.791 -4.353 1.00 53.11 C ATOM 83 CD PRO A 8 -3.319 5.767 -3.671 1.00 14.55 C ATOM 0 HA PRO A 8 -4.055 4.712 -6.625 1.00 41.41 H new ATOM 0 HB2 PRO A 8 -2.935 7.462 -5.959 1.00 65.21 H new ATOM 0 HB3 PRO A 8 -4.574 7.073 -6.442 1.00 65.21 H new ATOM 0 HG2 PRO A 8 -4.048 7.779 -3.914 1.00 53.11 H new ATOM 0 HG3 PRO A 8 -5.243 6.542 -4.253 1.00 53.11 H new ATOM 0 HD2 PRO A 8 -2.366 6.196 -3.361 1.00 14.55 H new ATOM 0 HD3 PRO A 8 -3.798 5.374 -2.774 1.00 14.55 H new ATOM 91 N GLU A 9 -1.004 5.809 -6.214 1.00 10.34 N ATOM 92 CA GLU A 9 0.256 6.153 -6.818 1.00 12.04 C ATOM 93 C GLU A 9 1.082 4.904 -7.176 1.00 12.31 C ATOM 94 O GLU A 9 0.880 3.834 -6.577 1.00 22.43 O ATOM 95 CB GLU A 9 1.048 7.025 -5.823 1.00 23.41 C ATOM 96 CG GLU A 9 0.364 8.340 -5.407 1.00 10.14 C ATOM 97 CD GLU A 9 0.088 9.279 -6.589 1.00 14.14 C ATOM 98 OE1 GLU A 9 1.051 9.666 -7.289 1.00 44.33 O ATOM 99 OE2 GLU A 9 -1.086 9.625 -6.839 1.00 3.21 O ATOM 0 H GLU A 9 -1.030 5.991 -5.211 1.00 10.34 H new ATOM 0 HA GLU A 9 0.062 6.693 -7.745 1.00 12.04 H new ATOM 0 HB2 GLU A 9 1.243 6.437 -4.926 1.00 23.41 H new ATOM 0 HB3 GLU A 9 2.016 7.263 -6.265 1.00 23.41 H new ATOM 0 HG2 GLU A 9 -0.577 8.110 -4.907 1.00 10.14 H new ATOM 0 HG3 GLU A 9 0.993 8.855 -4.681 1.00 10.14 H new ATOM 106 N PRO A 10 2.022 5.024 -8.172 1.00 52.01 N ATOM 107 CA PRO A 10 3.104 4.039 -8.354 1.00 34.44 C ATOM 108 C PRO A 10 3.991 3.969 -7.083 1.00 64.03 C ATOM 109 O PRO A 10 4.423 2.889 -6.670 1.00 34.34 O ATOM 110 CB PRO A 10 3.875 4.569 -9.602 1.00 44.21 C ATOM 111 CG PRO A 10 3.480 6.010 -9.727 1.00 72.14 C ATOM 112 CD PRO A 10 2.061 6.082 -9.224 1.00 44.12 C ATOM 0 HA PRO A 10 2.752 3.019 -8.505 1.00 34.44 H new ATOM 0 HB2 PRO A 10 4.952 4.466 -9.472 1.00 44.21 H new ATOM 0 HB3 PRO A 10 3.607 4.008 -10.498 1.00 44.21 H new ATOM 0 HG2 PRO A 10 4.138 6.650 -9.139 1.00 72.14 H new ATOM 0 HG3 PRO A 10 3.548 6.347 -10.761 1.00 72.14 H new ATOM 0 HD2 PRO A 10 1.827 7.065 -8.816 1.00 44.12 H new ATOM 0 HD3 PRO A 10 1.341 5.887 -10.019 1.00 44.12 H new ATOM 120 N ASP A 11 4.217 5.148 -6.461 1.00 65.35 N ATOM 121 CA ASP A 11 4.853 5.271 -5.136 1.00 52.33 C ATOM 122 C ASP A 11 3.751 5.477 -4.072 1.00 35.04 C ATOM 123 O ASP A 11 3.470 6.600 -3.627 1.00 43.24 O ATOM 124 CB ASP A 11 5.897 6.429 -5.127 1.00 75.45 C ATOM 125 CG ASP A 11 6.587 6.621 -3.758 1.00 60.03 C ATOM 126 OD1 ASP A 11 7.567 5.905 -3.467 1.00 43.21 O ATOM 127 OD2 ASP A 11 6.145 7.484 -2.959 1.00 31.23 O ATOM 0 H ASP A 11 3.960 6.046 -6.870 1.00 65.35 H new ATOM 0 HA ASP A 11 5.400 4.358 -4.901 1.00 52.33 H new ATOM 0 HB2 ASP A 11 6.656 6.230 -5.884 1.00 75.45 H new ATOM 0 HB3 ASP A 11 5.401 7.358 -5.409 1.00 75.45 H new ATOM 132 N CYS A 12 3.069 4.379 -3.735 1.00 62.24 N ATOM 133 CA CYS A 12 2.051 4.343 -2.665 1.00 42.24 C ATOM 134 C CYS A 12 2.698 4.505 -1.281 1.00 53.52 C ATOM 135 O CYS A 12 2.015 4.858 -0.306 1.00 50.31 O ATOM 136 CB CYS A 12 1.301 3.010 -2.694 1.00 60.44 C ATOM 137 SG CYS A 12 2.283 1.582 -2.167 1.00 54.53 S ATOM 0 H CYS A 12 3.204 3.480 -4.197 1.00 62.24 H new ATOM 0 HA CYS A 12 1.361 5.168 -2.840 1.00 42.24 H new ATOM 0 HB2 CYS A 12 0.423 3.088 -2.052 1.00 60.44 H new ATOM 0 HB3 CYS A 12 0.940 2.833 -3.707 1.00 60.44 H new ATOM 142 N TRP A 13 4.025 4.230 -1.222 1.00 63.42 N ATOM 143 CA TRP A 13 4.874 4.400 -0.042 1.00 4.41 C ATOM 144 C TRP A 13 4.676 5.790 0.590 1.00 34.44 C ATOM 145 O TRP A 13 4.625 5.935 1.813 1.00 11.42 O ATOM 146 CB TRP A 13 6.352 4.242 -0.464 1.00 73.01 C ATOM 147 CG TRP A 13 6.699 2.958 -1.184 1.00 21.01 C ATOM 148 CD1 TRP A 13 6.880 2.791 -2.519 1.00 1.54 C ATOM 149 CD2 TRP A 13 6.916 1.676 -0.595 1.00 10.22 C ATOM 150 NE1 TRP A 13 7.181 1.482 -2.799 1.00 33.24 N ATOM 151 CE2 TRP A 13 7.208 0.775 -1.628 1.00 62.22 C ATOM 152 CE3 TRP A 13 6.884 1.221 0.707 1.00 10.24 C ATOM 153 CZ2 TRP A 13 7.474 -0.575 -1.386 1.00 41.11 C ATOM 154 CZ3 TRP A 13 7.139 -0.116 0.960 1.00 12.32 C ATOM 155 CH2 TRP A 13 7.433 -1.002 -0.086 1.00 51.23 C ATOM 0 H TRP A 13 4.539 3.873 -2.027 1.00 63.42 H new ATOM 0 HA TRP A 13 4.601 3.645 0.696 1.00 4.41 H new ATOM 0 HB2 TRP A 13 6.618 5.080 -1.108 1.00 73.01 H new ATOM 0 HB3 TRP A 13 6.974 4.316 0.428 1.00 73.01 H new ATOM 0 HD1 TRP A 13 6.799 3.577 -3.256 1.00 1.54 H new ATOM 0 HE1 TRP A 13 7.356 1.099 -3.728 1.00 33.24 H new ATOM 0 HE3 TRP A 13 6.663 1.899 1.518 1.00 10.24 H new ATOM 0 HZ2 TRP A 13 7.703 -1.255 -2.193 1.00 41.11 H new ATOM 0 HZ3 TRP A 13 7.111 -0.481 1.976 1.00 12.32 H new ATOM 0 HH2 TRP A 13 7.631 -2.040 0.138 1.00 51.23 H new ATOM 166 N GLY A 14 4.488 6.790 -0.287 1.00 65.33 N ATOM 167 CA GLY A 14 4.367 8.203 0.113 1.00 5.32 C ATOM 168 C GLY A 14 2.939 8.611 0.476 1.00 70.04 C ATOM 169 O GLY A 14 2.487 9.709 0.140 1.00 61.53 O ATOM 0 H GLY A 14 4.416 6.642 -1.294 1.00 65.33 H new ATOM 0 HA2 GLY A 14 5.018 8.388 0.967 1.00 5.32 H new ATOM 0 HA3 GLY A 14 4.722 8.835 -0.701 1.00 5.32 H new ATOM 173 N CYS A 15 2.240 7.701 1.162 1.00 22.22 N ATOM 174 CA CYS A 15 0.862 7.876 1.625 1.00 15.33 C ATOM 175 C CYS A 15 0.604 6.878 2.757 1.00 42.10 C ATOM 176 O CYS A 15 0.095 7.208 3.827 1.00 70.22 O ATOM 177 CB CYS A 15 -0.124 7.584 0.471 1.00 30.44 C ATOM 178 SG CYS A 15 -1.840 8.151 0.771 1.00 23.44 S ATOM 0 H CYS A 15 2.631 6.794 1.418 1.00 22.22 H new ATOM 0 HA CYS A 15 0.718 8.900 1.970 1.00 15.33 H new ATOM 0 HB2 CYS A 15 0.248 8.060 -0.436 1.00 30.44 H new ATOM 0 HB3 CYS A 15 -0.138 6.510 0.285 1.00 30.44 H new ATOM 183 N CYS A 16 0.989 5.639 2.455 1.00 40.40 N ATOM 184 CA CYS A 16 0.720 4.443 3.256 1.00 62.03 C ATOM 185 C CYS A 16 1.641 4.348 4.472 1.00 20.41 C ATOM 186 O CYS A 16 1.178 4.060 5.571 1.00 60.12 O ATOM 187 CB CYS A 16 0.870 3.241 2.304 1.00 60.42 C ATOM 188 SG CYS A 16 0.923 1.596 3.077 1.00 4.10 S ATOM 0 H CYS A 16 1.520 5.431 1.609 1.00 40.40 H new ATOM 0 HA CYS A 16 -0.285 4.472 3.676 1.00 62.03 H new ATOM 0 HB2 CYS A 16 0.040 3.260 1.598 1.00 60.42 H new ATOM 0 HB3 CYS A 16 1.784 3.376 1.726 1.00 60.42 H new ATOM 193 N LEU A 17 2.931 4.660 4.282 1.00 22.52 N ATOM 194 CA LEU A 17 3.976 4.477 5.330 1.00 12.54 C ATOM 195 C LEU A 17 3.795 5.350 6.597 1.00 71.34 C ATOM 196 O LEU A 17 4.493 5.112 7.594 1.00 61.11 O ATOM 197 CB LEU A 17 5.402 4.688 4.748 1.00 4.15 C ATOM 198 CG LEU A 17 5.927 3.557 3.813 1.00 13.42 C ATOM 199 CD1 LEU A 17 7.355 3.851 3.317 1.00 73.40 C ATOM 200 CD2 LEU A 17 5.866 2.185 4.513 1.00 13.24 C ATOM 0 H LEU A 17 3.290 5.044 3.408 1.00 22.52 H new ATOM 0 HA LEU A 17 3.851 3.444 5.656 1.00 12.54 H new ATOM 0 HB2 LEU A 17 5.412 5.626 4.193 1.00 4.15 H new ATOM 0 HB3 LEU A 17 6.100 4.801 5.578 1.00 4.15 H new ATOM 0 HG LEU A 17 5.272 3.525 2.942 1.00 13.42 H new ATOM 0 HD11 LEU A 17 7.689 3.041 2.668 1.00 73.40 H new ATOM 0 HD12 LEU A 17 7.361 4.788 2.761 1.00 73.40 H new ATOM 0 HD13 LEU A 17 8.027 3.932 4.171 1.00 73.40 H new ATOM 0 HD21 LEU A 17 6.238 1.415 3.837 1.00 13.24 H new ATOM 0 HD22 LEU A 17 6.482 2.208 5.412 1.00 13.24 H new ATOM 0 HD23 LEU A 17 4.835 1.961 4.785 1.00 13.24 H new ATOM 212 N VAL A 18 2.883 6.344 6.578 1.00 23.34 N ATOM 213 CA VAL A 18 2.633 7.191 7.774 1.00 10.54 C ATOM 214 C VAL A 18 1.688 6.464 8.763 1.00 63.03 C ATOM 215 O VAL A 18 1.760 6.661 9.979 1.00 44.42 O ATOM 216 CB VAL A 18 2.052 8.614 7.384 1.00 74.04 C ATOM 217 CG1 VAL A 18 0.699 8.513 6.643 1.00 73.14 C ATOM 218 CG2 VAL A 18 1.938 9.545 8.622 1.00 11.04 C ATOM 0 H VAL A 18 2.314 6.581 5.765 1.00 23.34 H new ATOM 0 HA VAL A 18 3.593 7.359 8.263 1.00 10.54 H new ATOM 0 HB VAL A 18 2.767 9.060 6.692 1.00 74.04 H new ATOM 0 HG11 VAL A 18 0.343 9.514 6.398 1.00 73.14 H new ATOM 0 HG12 VAL A 18 0.829 7.939 5.726 1.00 73.14 H new ATOM 0 HG13 VAL A 18 -0.030 8.015 7.283 1.00 73.14 H new ATOM 0 HG21 VAL A 18 1.536 10.511 8.315 1.00 11.04 H new ATOM 0 HG22 VAL A 18 1.273 9.092 9.358 1.00 11.04 H new ATOM 0 HG23 VAL A 18 2.925 9.686 9.063 1.00 11.04 H new ATOM 228 N GLN A 19 0.859 5.564 8.222 1.00 52.20 N ATOM 229 CA GLN A 19 -0.271 4.938 8.942 1.00 13.14 C ATOM 230 C GLN A 19 -0.292 3.406 8.745 1.00 71.50 C ATOM 231 O GLN A 19 -1.173 2.718 9.270 1.00 64.52 O ATOM 232 CB GLN A 19 -1.578 5.597 8.421 1.00 74.21 C ATOM 233 CG GLN A 19 -1.735 5.547 6.889 1.00 65.31 C ATOM 234 CD GLN A 19 -2.851 6.428 6.328 1.00 12.13 C ATOM 235 OE1 GLN A 19 -3.902 6.611 6.942 1.00 62.34 O ATOM 236 NE2 GLN A 19 -2.595 7.026 5.177 1.00 32.53 N ATOM 0 H GLN A 19 0.950 5.241 7.259 1.00 52.20 H new ATOM 0 HA GLN A 19 -0.168 5.101 10.015 1.00 13.14 H new ATOM 0 HB2 GLN A 19 -2.432 5.099 8.880 1.00 74.21 H new ATOM 0 HB3 GLN A 19 -1.603 6.637 8.745 1.00 74.21 H new ATOM 0 HG2 GLN A 19 -0.792 5.845 6.432 1.00 65.31 H new ATOM 0 HG3 GLN A 19 -1.922 4.515 6.591 1.00 65.31 H new ATOM 0 HE21 GLN A 19 -1.713 6.850 4.696 1.00 32.53 H new ATOM 0 HE22 GLN A 19 -3.280 7.663 4.770 1.00 32.53 H new ATOM 245 N CYS A 20 0.689 2.879 7.995 1.00 62.24 N ATOM 246 CA CYS A 20 0.813 1.441 7.707 1.00 14.31 C ATOM 247 C CYS A 20 2.298 1.046 7.645 1.00 54.24 C ATOM 248 O CYS A 20 3.179 1.906 7.518 1.00 73.22 O ATOM 249 CB CYS A 20 0.137 1.094 6.357 1.00 62.23 C ATOM 250 SG CYS A 20 -1.591 1.657 6.160 1.00 41.35 S ATOM 0 H CYS A 20 1.424 3.443 7.568 1.00 62.24 H new ATOM 0 HA CYS A 20 0.317 0.888 8.505 1.00 14.31 H new ATOM 0 HB2 CYS A 20 0.733 1.526 5.553 1.00 62.23 H new ATOM 0 HB3 CYS A 20 0.163 0.012 6.227 1.00 62.23 H new ATOM 255 N ALA A 21 2.555 -0.264 7.707 1.00 40.15 N ATOM 256 CA ALA A 21 3.915 -0.833 7.641 1.00 12.33 C ATOM 257 C ALA A 21 4.370 -0.985 6.169 1.00 53.43 C ATOM 258 O ALA A 21 3.515 -1.074 5.277 1.00 31.05 O ATOM 259 CB ALA A 21 3.940 -2.196 8.364 1.00 52.30 C ATOM 0 H ALA A 21 1.824 -0.969 7.805 1.00 40.15 H new ATOM 0 HA ALA A 21 4.610 -0.156 8.138 1.00 12.33 H new ATOM 0 HB1 ALA A 21 4.945 -2.616 8.315 1.00 52.30 H new ATOM 0 HB2 ALA A 21 3.654 -2.060 9.407 1.00 52.30 H new ATOM 0 HB3 ALA A 21 3.239 -2.877 7.882 1.00 52.30 H new ATOM 265 N PRO A 22 5.723 -0.999 5.886 1.00 20.33 N ATOM 266 CA PRO A 22 6.276 -1.369 4.551 1.00 62.33 C ATOM 267 C PRO A 22 5.754 -2.706 4.001 1.00 2.32 C ATOM 268 O PRO A 22 5.775 -2.908 2.797 1.00 61.10 O ATOM 269 CB PRO A 22 7.808 -1.421 4.795 1.00 53.42 C ATOM 270 CG PRO A 22 8.044 -0.463 5.919 1.00 64.23 C ATOM 271 CD PRO A 22 6.818 -0.570 6.810 1.00 53.11 C ATOM 0 HA PRO A 22 5.973 -0.650 3.790 1.00 62.33 H new ATOM 0 HB2 PRO A 22 8.134 -2.428 5.057 1.00 53.42 H new ATOM 0 HB3 PRO A 22 8.362 -1.129 3.903 1.00 53.42 H new ATOM 0 HG2 PRO A 22 8.951 -0.718 6.468 1.00 64.23 H new ATOM 0 HG3 PRO A 22 8.171 0.554 5.547 1.00 64.23 H new ATOM 0 HD2 PRO A 22 6.970 -1.295 7.610 1.00 53.11 H new ATOM 0 HD3 PRO A 22 6.587 0.384 7.284 1.00 53.11 H new ATOM 279 N SER A 23 5.297 -3.608 4.895 1.00 23.12 N ATOM 280 CA SER A 23 4.639 -4.866 4.503 1.00 12.10 C ATOM 281 C SER A 23 3.308 -4.579 3.765 1.00 51.32 C ATOM 282 O SER A 23 3.042 -5.163 2.706 1.00 40.03 O ATOM 283 CB SER A 23 4.397 -5.756 5.745 1.00 54.42 C ATOM 284 OG SER A 23 3.885 -7.034 5.384 1.00 71.12 O ATOM 0 H SER A 23 5.375 -3.483 5.904 1.00 23.12 H new ATOM 0 HA SER A 23 5.296 -5.402 3.819 1.00 12.10 H new ATOM 0 HB2 SER A 23 5.332 -5.880 6.292 1.00 54.42 H new ATOM 0 HB3 SER A 23 3.697 -5.260 6.418 1.00 54.42 H new ATOM 0 HG SER A 23 3.745 -7.571 6.192 1.00 71.12 H new ATOM 290 N ILE A 24 2.506 -3.632 4.313 1.00 11.03 N ATOM 291 CA ILE A 24 1.208 -3.243 3.728 1.00 55.24 C ATOM 292 C ILE A 24 1.437 -2.522 2.392 1.00 55.40 C ATOM 293 O ILE A 24 0.854 -2.880 1.360 1.00 75.00 O ATOM 294 CB ILE A 24 0.385 -2.291 4.690 1.00 73.23 C ATOM 295 CG1 ILE A 24 0.085 -2.952 6.070 1.00 61.23 C ATOM 296 CG2 ILE A 24 -0.929 -1.819 4.034 1.00 64.11 C ATOM 297 CD1 ILE A 24 -0.620 -4.303 5.990 1.00 13.10 C ATOM 0 H ILE A 24 2.742 -3.123 5.165 1.00 11.03 H new ATOM 0 HA ILE A 24 0.632 -4.156 3.577 1.00 55.24 H new ATOM 0 HB ILE A 24 1.019 -1.422 4.868 1.00 73.23 H new ATOM 0 HG12 ILE A 24 1.024 -3.079 6.609 1.00 61.23 H new ATOM 0 HG13 ILE A 24 -0.530 -2.271 6.658 1.00 61.23 H new ATOM 0 HG21 ILE A 24 -1.467 -1.168 4.723 1.00 64.11 H new ATOM 0 HG22 ILE A 24 -0.703 -1.271 3.119 1.00 64.11 H new ATOM 0 HG23 ILE A 24 -1.548 -2.684 3.795 1.00 64.11 H new ATOM 0 HD11 ILE A 24 -0.787 -4.686 6.997 1.00 13.10 H new ATOM 0 HD12 ILE A 24 -1.578 -4.184 5.483 1.00 13.10 H new ATOM 0 HD13 ILE A 24 0.001 -5.005 5.433 1.00 13.10 H new ATOM 309 N CYS A 25 2.329 -1.520 2.435 1.00 42.12 N ATOM 310 CA CYS A 25 2.610 -0.637 1.300 1.00 22.14 C ATOM 311 C CYS A 25 3.296 -1.394 0.147 1.00 22.41 C ATOM 312 O CYS A 25 3.156 -1.009 -1.002 1.00 13.21 O ATOM 313 CB CYS A 25 3.470 0.542 1.775 1.00 4.21 C ATOM 314 SG CYS A 25 2.904 1.267 3.352 1.00 3.04 S ATOM 0 H CYS A 25 2.878 -1.301 3.266 1.00 42.12 H new ATOM 0 HA CYS A 25 1.665 -0.259 0.910 1.00 22.14 H new ATOM 0 HB2 CYS A 25 4.501 0.207 1.888 1.00 4.21 H new ATOM 0 HB3 CYS A 25 3.468 1.316 1.007 1.00 4.21 H new ATOM 319 N ALA A 26 4.036 -2.475 0.475 1.00 1.14 N ATOM 320 CA ALA A 26 4.624 -3.384 -0.542 1.00 42.22 C ATOM 321 C ALA A 26 3.540 -4.132 -1.345 1.00 74.40 C ATOM 322 O ALA A 26 3.774 -4.533 -2.487 1.00 33.01 O ATOM 323 CB ALA A 26 5.585 -4.388 0.108 1.00 54.11 C ATOM 0 H ALA A 26 4.243 -2.743 1.437 1.00 1.14 H new ATOM 0 HA ALA A 26 5.183 -2.759 -1.238 1.00 42.22 H new ATOM 0 HB1 ALA A 26 6.002 -5.042 -0.658 1.00 54.11 H new ATOM 0 HB2 ALA A 26 6.393 -3.850 0.604 1.00 54.11 H new ATOM 0 HB3 ALA A 26 5.044 -4.987 0.841 1.00 54.11 H new ATOM 329 N GLY A 27 2.350 -4.300 -0.739 1.00 10.42 N ATOM 330 CA GLY A 27 1.238 -5.000 -1.390 1.00 31.04 C ATOM 331 C GLY A 27 0.409 -4.075 -2.265 1.00 4.35 C ATOM 332 O GLY A 27 -0.331 -4.533 -3.146 1.00 52.44 O ATOM 0 H GLY A 27 2.139 -3.959 0.199 1.00 10.42 H new ATOM 0 HA2 GLY A 27 1.630 -5.816 -1.997 1.00 31.04 H new ATOM 0 HA3 GLY A 27 0.598 -5.448 -0.630 1.00 31.04 H new ATOM 336 N TRP A 28 0.528 -2.763 -2.007 1.00 11.13 N ATOM 337 CA TRP A 28 -0.204 -1.718 -2.739 1.00 50.24 C ATOM 338 C TRP A 28 0.681 -1.061 -3.812 1.00 5.51 C ATOM 339 O TRP A 28 0.176 -0.510 -4.793 1.00 51.41 O ATOM 340 CB TRP A 28 -0.738 -0.674 -1.735 1.00 43.32 C ATOM 341 CG TRP A 28 -1.690 -1.240 -0.689 1.00 12.31 C ATOM 342 CD1 TRP A 28 -1.633 -1.030 0.654 1.00 2.11 C ATOM 343 CD2 TRP A 28 -2.817 -2.127 -0.903 1.00 35.20 C ATOM 344 NE1 TRP A 28 -2.660 -1.690 1.288 1.00 75.21 N ATOM 345 CE2 TRP A 28 -3.388 -2.378 0.360 1.00 42.51 C ATOM 346 CE3 TRP A 28 -3.404 -2.724 -2.032 1.00 25.31 C ATOM 347 CZ2 TRP A 28 -4.504 -3.199 0.526 1.00 24.24 C ATOM 348 CZ3 TRP A 28 -4.508 -3.540 -1.867 1.00 53.14 C ATOM 349 CH2 TRP A 28 -5.045 -3.771 -0.594 1.00 62.11 C ATOM 0 H TRP A 28 1.140 -2.395 -1.279 1.00 11.13 H new ATOM 0 HA TRP A 28 -1.046 -2.173 -3.261 1.00 50.24 H new ATOM 0 HB2 TRP A 28 0.107 -0.210 -1.227 1.00 43.32 H new ATOM 0 HB3 TRP A 28 -1.250 0.115 -2.287 1.00 43.32 H new ATOM 0 HD1 TRP A 28 -0.886 -0.430 1.152 1.00 2.11 H new ATOM 0 HE1 TRP A 28 -2.848 -1.669 2.290 1.00 75.21 H new ATOM 0 HE3 TRP A 28 -2.997 -2.547 -3.017 1.00 25.31 H new ATOM 0 HZ2 TRP A 28 -4.926 -3.377 1.504 1.00 24.24 H new ATOM 0 HZ3 TRP A 28 -4.962 -4.005 -2.730 1.00 53.14 H new ATOM 0 HH2 TRP A 28 -5.906 -4.415 -0.494 1.00 62.11 H new ATOM 360 N CYS A 29 2.003 -1.103 -3.598 1.00 33.42 N ATOM 361 CA CYS A 29 3.004 -0.607 -4.565 1.00 70.22 C ATOM 362 C CYS A 29 3.500 -1.751 -5.457 1.00 30.10 C ATOM 363 O CYS A 29 3.150 -1.850 -6.642 1.00 5.33 O ATOM 364 CB CYS A 29 4.211 0.021 -3.832 1.00 73.53 C ATOM 365 SG CYS A 29 3.959 1.719 -3.280 1.00 62.55 S ATOM 0 H CYS A 29 2.415 -1.483 -2.746 1.00 33.42 H new ATOM 0 HA CYS A 29 2.523 0.153 -5.181 1.00 70.22 H new ATOM 0 HB2 CYS A 29 4.454 -0.596 -2.966 1.00 73.53 H new ATOM 0 HB3 CYS A 29 5.076 -0.006 -4.495 1.00 73.53 H new ATOM 370 N GLY A 30 4.305 -2.627 -4.837 1.00 63.13 N ATOM 371 CA GLY A 30 5.045 -3.655 -5.532 1.00 52.34 C ATOM 372 C GLY A 30 6.153 -4.236 -4.662 1.00 45.25 C ATOM 373 O GLY A 30 6.539 -3.630 -3.648 1.00 71.14 O ATOM 0 H GLY A 30 4.452 -2.630 -3.828 1.00 63.13 H new ATOM 0 HA2 GLY A 30 4.365 -4.451 -5.835 1.00 52.34 H new ATOM 0 HA3 GLY A 30 5.477 -3.240 -6.443 1.00 52.34 H new ATOM 377 N GLY A 31 6.662 -5.406 -5.062 1.00 4.53 N ATOM 378 CA GLY A 31 7.740 -6.094 -4.344 1.00 52.31 C ATOM 379 C GLY A 31 8.578 -6.947 -5.286 1.00 63.45 C ATOM 380 O GLY A 31 8.855 -8.121 -5.009 1.00 52.14 O ATOM 0 H GLY A 31 6.338 -5.902 -5.892 1.00 4.53 H new ATOM 0 HA2 GLY A 31 8.377 -5.360 -3.851 1.00 52.31 H new ATOM 0 HA3 GLY A 31 7.315 -6.723 -3.562 1.00 52.31 H new ATOM 384 N SER A 32 8.972 -6.336 -6.417 1.00 62.35 N ATOM 385 CA SER A 32 9.741 -6.992 -7.480 1.00 21.32 C ATOM 386 C SER A 32 10.489 -5.904 -8.300 1.00 1.41 C ATOM 387 O SER A 32 9.868 -5.272 -9.189 1.00 54.14 O ATOM 388 CB SER A 32 8.786 -7.842 -8.369 1.00 73.43 C ATOM 389 OG SER A 32 9.486 -8.510 -9.409 1.00 43.53 O ATOM 390 OXT SER A 32 11.685 -5.659 -8.035 1.00 38.80 O ATOM 0 H SER A 32 8.760 -5.359 -6.618 1.00 62.35 H new ATOM 0 HA SER A 32 10.482 -7.671 -7.058 1.00 21.32 H new ATOM 0 HB2 SER A 32 8.270 -8.575 -7.749 1.00 73.43 H new ATOM 0 HB3 SER A 32 8.022 -7.196 -8.802 1.00 73.43 H new ATOM 0 HG SER A 32 8.854 -9.034 -9.944 1.00 43.53 H new TER 396 SER A 32