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+ -126:sc= 0.15 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0834 USER MOD Single : A 4 SER OG : rot -78:sc= 1.43 USER MOD Single : A 19 GLN : amide:sc= -1.26 X(o=-1.3,f=-0.83) 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 -7.538 -6.516 6.195 1.00 10.32 N ATOM 2 CA SER A 1 -6.563 -5.722 5.417 1.00 70.51 C ATOM 3 C SER A 1 -6.841 -4.222 5.617 1.00 60.43 C ATOM 4 O SER A 1 -7.675 -3.842 6.450 1.00 44.42 O ATOM 5 CB SER A 1 -6.635 -6.135 3.921 1.00 63.24 C ATOM 6 OG SER A 1 -5.659 -5.467 3.134 1.00 62.42 O ATOM 0 H1 SER A 1 -7.030 -7.181 6.813 1.00 10.32 H new ATOM 0 H2 SER A 1 -8.120 -5.879 6.776 1.00 10.32 H new ATOM 0 H3 SER A 1 -8.151 -7.048 5.544 1.00 10.32 H new ATOM 0 HA SER A 1 -5.550 -5.919 5.768 1.00 70.51 H new ATOM 0 HB2 SER A 1 -6.493 -7.212 3.836 1.00 63.24 H new ATOM 0 HB3 SER A 1 -7.628 -5.912 3.531 1.00 63.24 H new ATOM 0 HG SER A 1 -5.738 -5.756 2.201 1.00 62.42 H new ATOM 14 N CYS A 2 -6.117 -3.368 4.881 1.00 74.40 N ATOM 15 CA CYS A 2 -6.309 -1.909 4.921 1.00 33.14 C ATOM 16 C CYS A 2 -7.310 -1.457 3.835 1.00 61.44 C ATOM 17 O CYS A 2 -7.802 -2.280 3.056 1.00 2.35 O ATOM 18 CB CYS A 2 -4.935 -1.229 4.786 1.00 33.24 C ATOM 19 SG CYS A 2 -3.744 -1.813 6.039 1.00 51.21 S ATOM 0 H CYS A 2 -5.382 -3.667 4.241 1.00 74.40 H new ATOM 0 HA CYS A 2 -6.746 -1.610 5.874 1.00 33.14 H new ATOM 0 HB2 CYS A 2 -4.534 -1.420 3.791 1.00 33.24 H new ATOM 0 HB3 CYS A 2 -5.056 -0.150 4.879 1.00 33.24 H new ATOM 24 N GLY A 3 -7.571 -0.140 3.775 1.00 41.54 N ATOM 25 CA GLY A 3 -8.718 0.427 3.037 1.00 53.13 C ATOM 26 C GLY A 3 -8.600 0.478 1.523 1.00 25.34 C ATOM 27 O GLY A 3 -9.485 1.049 0.868 1.00 51.23 O ATOM 0 H GLY A 3 -6.994 0.563 4.236 1.00 41.54 H new ATOM 0 HA2 GLY A 3 -9.605 -0.154 3.289 1.00 53.13 H new ATOM 0 HA3 GLY A 3 -8.887 1.441 3.399 1.00 53.13 H new ATOM 31 N SER A 4 -7.499 -0.064 0.975 1.00 50.22 N ATOM 32 CA SER A 4 -7.197 -0.061 -0.470 1.00 31.14 C ATOM 33 C SER A 4 -6.886 1.362 -0.981 1.00 41.04 C ATOM 34 O SER A 4 -6.602 1.554 -2.166 1.00 43.35 O ATOM 35 CB SER A 4 -8.341 -0.696 -1.307 1.00 43.04 C ATOM 36 OG SER A 4 -8.747 -1.942 -0.776 1.00 63.02 O ATOM 0 H SER A 4 -6.780 -0.525 1.532 1.00 50.22 H new ATOM 0 HA SER A 4 -6.307 -0.676 -0.601 1.00 31.14 H new ATOM 0 HB2 SER A 4 -9.193 -0.017 -1.334 1.00 43.04 H new ATOM 0 HB3 SER A 4 -8.008 -0.830 -2.336 1.00 43.04 H new ATOM 0 HG SER A 4 -8.104 -2.634 -1.036 1.00 63.02 H new ATOM 42 N GLU A 5 -6.905 2.353 -0.067 1.00 54.11 N ATOM 43 CA GLU A 5 -6.799 3.777 -0.412 1.00 3.44 C ATOM 44 C GLU A 5 -5.325 4.148 -0.626 1.00 23.23 C ATOM 45 O GLU A 5 -5.005 5.170 -1.239 1.00 71.54 O ATOM 46 CB GLU A 5 -7.464 4.633 0.702 1.00 31.21 C ATOM 47 CG GLU A 5 -7.651 6.128 0.359 1.00 3.11 C ATOM 48 CD GLU A 5 -8.392 6.908 1.459 1.00 12.54 C ATOM 49 OE1 GLU A 5 -9.642 6.871 1.482 1.00 72.30 O ATOM 50 OE2 GLU A 5 -7.736 7.543 2.314 1.00 1.20 O ATOM 0 H GLU A 5 -6.995 2.183 0.935 1.00 54.11 H new ATOM 0 HA GLU A 5 -7.327 3.980 -1.344 1.00 3.44 H new ATOM 0 HB2 GLU A 5 -8.439 4.205 0.933 1.00 31.21 H new ATOM 0 HB3 GLU A 5 -6.860 4.557 1.606 1.00 31.21 H new ATOM 0 HG2 GLU A 5 -6.674 6.582 0.194 1.00 3.11 H new ATOM 0 HG3 GLU A 5 -8.205 6.214 -0.576 1.00 3.11 H new ATOM 57 N CYS A 6 -4.433 3.290 -0.106 1.00 64.32 N ATOM 58 CA CYS A 6 -2.993 3.372 -0.329 1.00 72.15 C ATOM 59 C CYS A 6 -2.529 2.302 -1.345 1.00 11.22 C ATOM 60 O CYS A 6 -1.501 1.640 -1.169 1.00 11.15 O ATOM 61 CB CYS A 6 -2.317 3.213 1.024 1.00 20.50 C ATOM 62 SG CYS A 6 -2.686 4.556 2.207 1.00 32.21 S ATOM 0 H CYS A 6 -4.704 2.508 0.491 1.00 64.32 H new ATOM 0 HA CYS A 6 -2.720 4.333 -0.764 1.00 72.15 H new ATOM 0 HB2 CYS A 6 -2.624 2.263 1.462 1.00 20.50 H new ATOM 0 HB3 CYS A 6 -1.238 3.161 0.875 1.00 20.50 H new ATOM 67 N ALA A 7 -3.329 2.164 -2.409 1.00 60.15 N ATOM 68 CA ALA A 7 -2.991 1.393 -3.626 1.00 41.52 C ATOM 69 C ALA A 7 -2.746 2.253 -4.936 1.00 21.14 C ATOM 70 O ALA A 7 -2.362 1.641 -5.942 1.00 54.33 O ATOM 71 CB ALA A 7 -4.114 0.379 -3.880 1.00 22.33 C ATOM 0 H ALA A 7 -4.253 2.593 -2.455 1.00 60.15 H new ATOM 0 HA ALA A 7 -2.032 0.915 -3.425 1.00 41.52 H new ATOM 0 HB1 ALA A 7 -3.885 -0.201 -4.774 1.00 22.33 H new ATOM 0 HB2 ALA A 7 -4.199 -0.291 -3.025 1.00 22.33 H new ATOM 0 HB3 ALA A 7 -5.056 0.908 -4.022 1.00 22.33 H new ATOM 77 N PRO A 8 -2.953 3.641 -5.006 1.00 45.24 N ATOM 78 CA PRO A 8 -2.876 4.393 -6.303 1.00 5.52 C ATOM 79 C PRO A 8 -1.484 4.366 -6.948 1.00 71.54 C ATOM 80 O PRO A 8 -1.316 3.912 -8.085 1.00 61.02 O ATOM 81 CB PRO A 8 -3.241 5.860 -5.913 1.00 74.21 C ATOM 82 CG PRO A 8 -3.909 5.754 -4.578 1.00 64.30 C ATOM 83 CD PRO A 8 -3.231 4.597 -3.899 1.00 74.52 C ATOM 0 HA PRO A 8 -3.539 3.944 -7.042 1.00 5.52 H new ATOM 0 HB2 PRO A 8 -2.351 6.487 -5.860 1.00 74.21 H new ATOM 0 HB3 PRO A 8 -3.904 6.311 -6.651 1.00 74.21 H new ATOM 0 HG2 PRO A 8 -3.793 6.673 -4.004 1.00 64.30 H new ATOM 0 HG3 PRO A 8 -4.979 5.578 -4.684 1.00 64.30 H new ATOM 0 HD2 PRO A 8 -2.313 4.909 -3.401 1.00 74.52 H new ATOM 0 HD3 PRO A 8 -3.871 4.151 -3.138 1.00 74.52 H new ATOM 91 N GLU A 9 -0.503 4.864 -6.188 1.00 3.43 N ATOM 92 CA GLU A 9 0.846 5.127 -6.668 1.00 72.25 C ATOM 93 C GLU A 9 1.680 3.830 -6.780 1.00 2.50 C ATOM 94 O GLU A 9 1.298 2.799 -6.235 1.00 72.32 O ATOM 95 CB GLU A 9 1.521 6.117 -5.678 1.00 23.54 C ATOM 96 CG GLU A 9 0.958 7.548 -5.717 1.00 34.00 C ATOM 97 CD GLU A 9 1.217 8.248 -7.060 1.00 23.24 C ATOM 98 OE1 GLU A 9 2.361 8.688 -7.294 1.00 71.33 O ATOM 99 OE2 GLU A 9 0.290 8.351 -7.892 1.00 14.05 O ATOM 0 H GLU A 9 -0.633 5.098 -5.204 1.00 3.43 H new ATOM 0 HA GLU A 9 0.793 5.555 -7.669 1.00 72.25 H new ATOM 0 HB2 GLU A 9 1.415 5.727 -4.666 1.00 23.54 H new ATOM 0 HB3 GLU A 9 2.589 6.155 -5.895 1.00 23.54 H new ATOM 0 HG2 GLU A 9 -0.115 7.518 -5.528 1.00 34.00 H new ATOM 0 HG3 GLU A 9 1.406 8.133 -4.914 1.00 34.00 H new ATOM 106 N PRO A 10 2.818 3.862 -7.537 1.00 34.21 N ATOM 107 CA PRO A 10 3.911 2.859 -7.386 1.00 14.43 C ATOM 108 C PRO A 10 4.638 3.052 -6.032 1.00 72.32 C ATOM 109 O PRO A 10 5.203 2.113 -5.462 1.00 71.02 O ATOM 110 CB PRO A 10 4.841 3.168 -8.592 1.00 62.23 C ATOM 111 CG PRO A 10 4.580 4.613 -8.904 1.00 34.24 C ATOM 112 CD PRO A 10 3.108 4.827 -8.640 1.00 42.31 C ATOM 0 HA PRO A 10 3.564 1.826 -7.383 1.00 14.43 H new ATOM 0 HB2 PRO A 10 5.888 2.999 -8.340 1.00 62.23 H new ATOM 0 HB3 PRO A 10 4.611 2.529 -9.445 1.00 62.23 H new ATOM 0 HG2 PRO A 10 5.189 5.265 -8.278 1.00 34.24 H new ATOM 0 HG3 PRO A 10 4.830 4.841 -9.940 1.00 34.24 H new ATOM 0 HD2 PRO A 10 2.897 5.854 -8.343 1.00 42.31 H new ATOM 0 HD3 PRO A 10 2.506 4.621 -9.525 1.00 42.31 H new ATOM 120 N ASP A 11 4.564 4.301 -5.524 1.00 2.43 N ATOM 121 CA ASP A 11 5.152 4.737 -4.242 1.00 0.34 C ATOM 122 C ASP A 11 4.097 4.619 -3.098 1.00 34.40 C ATOM 123 O ASP A 11 4.206 5.255 -2.049 1.00 72.41 O ATOM 124 CB ASP A 11 5.658 6.202 -4.431 1.00 32.32 C ATOM 125 CG ASP A 11 6.474 6.765 -3.249 1.00 23.22 C ATOM 126 OD1 ASP A 11 7.670 6.425 -3.124 1.00 33.24 O ATOM 127 OD2 ASP A 11 5.937 7.566 -2.451 1.00 15.01 O ATOM 0 H ASP A 11 4.079 5.055 -6.010 1.00 2.43 H new ATOM 0 HA ASP A 11 5.991 4.103 -3.955 1.00 0.34 H new ATOM 0 HB2 ASP A 11 6.272 6.246 -5.331 1.00 32.32 H new ATOM 0 HB3 ASP A 11 4.797 6.849 -4.600 1.00 32.32 H new ATOM 132 N CYS A 12 3.098 3.739 -3.312 1.00 34.22 N ATOM 133 CA CYS A 12 1.983 3.487 -2.375 1.00 62.31 C ATOM 134 C CYS A 12 2.442 2.934 -1.008 1.00 22.23 C ATOM 135 O CYS A 12 1.677 2.982 -0.033 1.00 2.23 O ATOM 136 CB CYS A 12 1.002 2.514 -3.028 1.00 15.34 C ATOM 137 SG CYS A 12 1.803 1.161 -3.939 1.00 21.23 S ATOM 0 H CYS A 12 3.042 3.172 -4.158 1.00 34.22 H new ATOM 0 HA CYS A 12 1.507 4.446 -2.170 1.00 62.31 H new ATOM 0 HB2 CYS A 12 0.359 2.089 -2.257 1.00 15.34 H new ATOM 0 HB3 CYS A 12 0.357 3.067 -3.711 1.00 15.34 H new ATOM 142 N TRP A 13 3.679 2.411 -0.952 1.00 70.35 N ATOM 143 CA TRP A 13 4.323 1.959 0.281 1.00 12.14 C ATOM 144 C TRP A 13 4.411 3.100 1.311 1.00 0.34 C ATOM 145 O TRP A 13 4.289 2.876 2.508 1.00 74.32 O ATOM 146 CB TRP A 13 5.736 1.450 -0.045 1.00 33.00 C ATOM 147 CG TRP A 13 5.780 0.259 -0.958 1.00 23.21 C ATOM 148 CD1 TRP A 13 5.870 0.260 -2.313 1.00 52.11 C ATOM 149 CD2 TRP A 13 5.742 -1.105 -0.557 1.00 23.35 C ATOM 150 NE1 TRP A 13 5.868 -1.027 -2.782 1.00 15.14 N ATOM 151 CE2 TRP A 13 5.792 -1.888 -1.716 1.00 65.41 C ATOM 152 CE3 TRP A 13 5.666 -1.725 0.676 1.00 2.25 C ATOM 153 CZ2 TRP A 13 5.764 -3.276 -1.672 1.00 22.10 C ATOM 154 CZ3 TRP A 13 5.639 -3.106 0.732 1.00 42.30 C ATOM 155 CH2 TRP A 13 5.686 -3.870 -0.440 1.00 1.20 C ATOM 0 H TRP A 13 4.264 2.291 -1.779 1.00 70.35 H new ATOM 0 HA TRP A 13 3.724 1.157 0.712 1.00 12.14 H new ATOM 0 HB2 TRP A 13 6.303 2.261 -0.501 1.00 33.00 H new ATOM 0 HB3 TRP A 13 6.239 1.194 0.887 1.00 33.00 H new ATOM 0 HD1 TRP A 13 5.934 1.144 -2.929 1.00 52.11 H new ATOM 0 HE1 TRP A 13 5.915 -1.301 -3.763 1.00 15.14 H new ATOM 0 HE3 TRP A 13 5.628 -1.139 1.582 1.00 2.25 H new ATOM 0 HZ2 TRP A 13 5.802 -3.865 -2.576 1.00 22.10 H new ATOM 0 HZ3 TRP A 13 5.581 -3.601 1.690 1.00 42.30 H new ATOM 0 HH2 TRP A 13 5.660 -4.948 -0.372 1.00 1.20 H new ATOM 166 N GLY A 14 4.582 4.325 0.803 1.00 74.45 N ATOM 167 CA GLY A 14 4.688 5.521 1.657 1.00 32.22 C ATOM 168 C GLY A 14 3.397 5.797 2.421 1.00 23.12 C ATOM 169 O GLY A 14 3.413 6.232 3.578 1.00 33.44 O ATOM 0 H GLY A 14 4.650 4.518 -0.196 1.00 74.45 H new ATOM 0 HA2 GLY A 14 5.506 5.389 2.365 1.00 32.22 H new ATOM 0 HA3 GLY A 14 4.936 6.385 1.041 1.00 32.22 H new ATOM 173 N CYS A 15 2.286 5.476 1.761 1.00 55.41 N ATOM 174 CA CYS A 15 0.927 5.689 2.265 1.00 35.33 C ATOM 175 C CYS A 15 0.563 4.603 3.281 1.00 50.11 C ATOM 176 O CYS A 15 0.060 4.870 4.361 1.00 12.01 O ATOM 177 CB CYS A 15 -0.055 5.608 1.079 1.00 1.22 C ATOM 178 SG CYS A 15 -1.748 6.190 1.440 1.00 1.55 S ATOM 0 H CYS A 15 2.305 5.049 0.835 1.00 55.41 H new ATOM 0 HA CYS A 15 0.870 6.664 2.748 1.00 35.33 H new ATOM 0 HB2 CYS A 15 0.347 6.195 0.253 1.00 1.22 H new ATOM 0 HB3 CYS A 15 -0.107 4.574 0.739 1.00 1.22 H new ATOM 183 N CYS A 16 0.846 3.374 2.876 1.00 72.44 N ATOM 184 CA CYS A 16 0.373 2.153 3.530 1.00 52.43 C ATOM 185 C CYS A 16 1.213 1.799 4.766 1.00 64.10 C ATOM 186 O CYS A 16 0.661 1.522 5.826 1.00 64.31 O ATOM 187 CB CYS A 16 0.405 1.047 2.469 1.00 50.24 C ATOM 188 SG CYS A 16 -0.001 -0.620 3.075 1.00 45.23 S ATOM 0 H CYS A 16 1.428 3.188 2.059 1.00 72.44 H new ATOM 0 HA CYS A 16 -0.640 2.287 3.910 1.00 52.43 H new ATOM 0 HB2 CYS A 16 -0.294 1.308 1.674 1.00 50.24 H new ATOM 0 HB3 CYS A 16 1.399 1.022 2.023 1.00 50.24 H new ATOM 193 N LEU A 17 2.545 1.876 4.636 1.00 64.00 N ATOM 194 CA LEU A 17 3.496 1.458 5.707 1.00 23.11 C ATOM 195 C LEU A 17 3.436 2.324 6.996 1.00 15.54 C ATOM 196 O LEU A 17 4.105 1.986 7.978 1.00 31.40 O ATOM 197 CB LEU A 17 4.952 1.424 5.162 1.00 12.11 C ATOM 198 CG LEU A 17 5.270 0.313 4.109 1.00 2.42 C ATOM 199 CD1 LEU A 17 6.730 0.398 3.631 1.00 71.51 C ATOM 200 CD2 LEU A 17 4.960 -1.094 4.652 1.00 40.31 C ATOM 0 H LEU A 17 3.004 2.226 3.795 1.00 64.00 H new ATOM 0 HA LEU A 17 3.177 0.458 6.000 1.00 23.11 H new ATOM 0 HB2 LEU A 17 5.173 2.393 4.715 1.00 12.11 H new ATOM 0 HB3 LEU A 17 5.631 1.300 6.006 1.00 12.11 H new ATOM 0 HG LEU A 17 4.619 0.490 3.253 1.00 2.42 H new ATOM 0 HD11 LEU A 17 6.920 -0.388 2.900 1.00 71.51 H new ATOM 0 HD12 LEU A 17 6.907 1.371 3.172 1.00 71.51 H new ATOM 0 HD13 LEU A 17 7.399 0.271 4.482 1.00 71.51 H new ATOM 0 HD21 LEU A 17 5.194 -1.838 3.890 1.00 40.31 H new ATOM 0 HD22 LEU A 17 5.563 -1.282 5.540 1.00 40.31 H new ATOM 0 HD23 LEU A 17 3.903 -1.160 4.910 1.00 40.31 H new ATOM 212 N VAL A 18 2.649 3.422 7.012 1.00 65.12 N ATOM 213 CA VAL A 18 2.502 4.266 8.231 1.00 40.11 C ATOM 214 C VAL A 18 1.363 3.728 9.131 1.00 11.24 C ATOM 215 O VAL A 18 1.320 3.986 10.339 1.00 41.20 O ATOM 216 CB VAL A 18 2.261 5.785 7.868 1.00 11.05 C ATOM 217 CG1 VAL A 18 0.981 5.982 7.036 1.00 13.11 C ATOM 218 CG2 VAL A 18 2.237 6.683 9.130 1.00 74.22 C ATOM 0 H VAL A 18 2.110 3.746 6.209 1.00 65.12 H new ATOM 0 HA VAL A 18 3.439 4.210 8.785 1.00 40.11 H new ATOM 0 HB VAL A 18 3.107 6.094 7.254 1.00 11.05 H new ATOM 0 HG11 VAL A 18 0.854 7.040 6.809 1.00 13.11 H new ATOM 0 HG12 VAL A 18 1.061 5.418 6.106 1.00 13.11 H new ATOM 0 HG13 VAL A 18 0.120 5.627 7.603 1.00 13.11 H new ATOM 0 HG21 VAL A 18 2.069 7.719 8.836 1.00 74.22 H new ATOM 0 HG22 VAL A 18 1.434 6.359 9.792 1.00 74.22 H new ATOM 0 HG23 VAL A 18 3.191 6.604 9.651 1.00 74.22 H new ATOM 228 N GLN A 19 0.484 2.925 8.532 1.00 11.45 N ATOM 229 CA GLN A 19 -0.776 2.475 9.148 1.00 72.42 C ATOM 230 C GLN A 19 -0.989 0.961 8.935 1.00 45.22 C ATOM 231 O GLN A 19 -1.971 0.396 9.426 1.00 60.02 O ATOM 232 CB GLN A 19 -1.929 3.289 8.512 1.00 22.13 C ATOM 233 CG GLN A 19 -1.982 3.175 6.982 1.00 35.13 C ATOM 234 CD GLN A 19 -3.060 4.022 6.313 1.00 3.03 C ATOM 235 OE1 GLN A 19 -4.154 4.220 6.845 1.00 31.03 O ATOM 236 NE2 GLN A 19 -2.731 4.560 5.155 1.00 54.54 N ATOM 0 H GLN A 19 0.624 2.560 7.590 1.00 11.45 H new ATOM 0 HA GLN A 19 -0.746 2.641 10.225 1.00 72.42 H new ATOM 0 HB2 GLN A 19 -2.877 2.948 8.928 1.00 22.13 H new ATOM 0 HB3 GLN A 19 -1.819 4.338 8.787 1.00 22.13 H new ATOM 0 HG2 GLN A 19 -1.012 3.461 6.577 1.00 35.13 H new ATOM 0 HG3 GLN A 19 -2.143 2.131 6.715 1.00 35.13 H new ATOM 0 HE21 GLN A 19 -1.815 4.372 4.747 1.00 54.54 H new ATOM 0 HE22 GLN A 19 -3.392 5.164 4.667 1.00 54.54 H new ATOM 245 N CYS A 20 -0.066 0.309 8.202 1.00 61.32 N ATOM 246 CA CYS A 20 -0.173 -1.113 7.836 1.00 63.43 C ATOM 247 C CYS A 20 1.212 -1.778 7.860 1.00 14.44 C ATOM 248 O CYS A 20 2.241 -1.101 7.995 1.00 15.13 O ATOM 249 CB CYS A 20 -0.785 -1.249 6.417 1.00 42.01 C ATOM 250 SG CYS A 20 -2.350 -0.344 6.162 1.00 63.11 S ATOM 0 H CYS A 20 0.778 0.758 7.846 1.00 61.32 H new ATOM 0 HA CYS A 20 -0.819 -1.609 8.561 1.00 63.43 H new ATOM 0 HB2 CYS A 20 -0.056 -0.896 5.688 1.00 42.01 H new ATOM 0 HB3 CYS A 20 -0.956 -2.306 6.211 1.00 42.01 H new ATOM 255 N ALA A 21 1.216 -3.112 7.725 1.00 34.31 N ATOM 256 CA ALA A 21 2.442 -3.916 7.579 1.00 50.15 C ATOM 257 C ALA A 21 2.757 -4.112 6.076 1.00 41.32 C ATOM 258 O ALA A 21 1.841 -4.023 5.247 1.00 31.11 O ATOM 259 CB ALA A 21 2.259 -5.274 8.289 1.00 62.44 C ATOM 0 H ALA A 21 0.362 -3.670 7.714 1.00 34.31 H new ATOM 0 HA ALA A 21 3.282 -3.398 8.042 1.00 50.15 H new ATOM 0 HB1 ALA A 21 3.167 -5.867 8.180 1.00 62.44 H new ATOM 0 HB2 ALA A 21 2.060 -5.107 9.348 1.00 62.44 H new ATOM 0 HB3 ALA A 21 1.421 -5.808 7.842 1.00 62.44 H new ATOM 265 N PRO A 22 4.056 -4.362 5.681 1.00 74.13 N ATOM 266 CA PRO A 22 4.424 -4.693 4.273 1.00 14.12 C ATOM 267 C PRO A 22 3.708 -5.950 3.722 1.00 42.12 C ATOM 268 O PRO A 22 3.686 -6.147 2.510 1.00 74.05 O ATOM 269 CB PRO A 22 5.971 -4.865 4.316 1.00 2.22 C ATOM 270 CG PRO A 22 6.309 -5.054 5.766 1.00 14.35 C ATOM 271 CD PRO A 22 5.268 -4.271 6.541 1.00 64.45 C ATOM 0 HA PRO A 22 4.106 -3.909 3.585 1.00 14.12 H new ATOM 0 HB2 PRO A 22 6.288 -5.723 3.723 1.00 2.22 H new ATOM 0 HB3 PRO A 22 6.475 -3.990 3.905 1.00 2.22 H new ATOM 0 HG2 PRO A 22 6.286 -6.109 6.038 1.00 14.35 H new ATOM 0 HG3 PRO A 22 7.313 -4.690 5.984 1.00 14.35 H new ATOM 0 HD2 PRO A 22 5.094 -4.701 7.527 1.00 64.45 H new ATOM 0 HD3 PRO A 22 5.575 -3.236 6.694 1.00 64.45 H new ATOM 279 N SER A 23 3.129 -6.785 4.612 1.00 64.34 N ATOM 280 CA SER A 23 2.261 -7.909 4.202 1.00 70.13 C ATOM 281 C SER A 23 0.982 -7.394 3.503 1.00 43.02 C ATOM 282 O SER A 23 0.494 -8.012 2.544 1.00 41.13 O ATOM 283 CB SER A 23 1.893 -8.769 5.428 1.00 3.33 C ATOM 284 OG SER A 23 3.049 -9.309 6.046 1.00 33.51 O ATOM 0 H SER A 23 3.248 -6.701 5.622 1.00 64.34 H new ATOM 0 HA SER A 23 2.811 -8.524 3.490 1.00 70.13 H new ATOM 0 HB2 SER A 23 1.343 -8.163 6.148 1.00 3.33 H new ATOM 0 HB3 SER A 23 1.231 -9.578 5.121 1.00 3.33 H new ATOM 0 HG SER A 23 2.784 -9.848 6.821 1.00 33.51 H new ATOM 290 N ILE A 24 0.454 -6.251 3.997 1.00 30.51 N ATOM 291 CA ILE A 24 -0.719 -5.586 3.405 1.00 1.15 C ATOM 292 C ILE A 24 -0.288 -4.857 2.121 1.00 74.14 C ATOM 293 O ILE A 24 -0.867 -5.051 1.047 1.00 51.30 O ATOM 294 CB ILE A 24 -1.368 -4.522 4.379 1.00 73.43 C ATOM 295 CG1 ILE A 24 -1.785 -5.120 5.755 1.00 1.22 C ATOM 296 CG2 ILE A 24 -2.576 -3.833 3.719 1.00 74.52 C ATOM 297 CD1 ILE A 24 -2.771 -6.284 5.694 1.00 2.04 C ATOM 0 H ILE A 24 0.830 -5.769 4.813 1.00 30.51 H new ATOM 0 HA ILE A 24 -1.460 -6.359 3.201 1.00 1.15 H new ATOM 0 HB ILE A 24 -0.590 -3.784 4.574 1.00 73.43 H new ATOM 0 HG12 ILE A 24 -0.886 -5.455 6.273 1.00 1.22 H new ATOM 0 HG13 ILE A 24 -2.224 -4.326 6.359 1.00 1.22 H new ATOM 0 HG21 ILE A 24 -3.003 -3.107 4.410 1.00 74.52 H new ATOM 0 HG22 ILE A 24 -2.253 -3.324 2.811 1.00 74.52 H new ATOM 0 HG23 ILE A 24 -3.329 -4.580 3.468 1.00 74.52 H new ATOM 0 HD11 ILE A 24 -2.994 -6.625 6.705 1.00 2.04 H new ATOM 0 HD12 ILE A 24 -3.691 -5.956 5.210 1.00 2.04 H new ATOM 0 HD13 ILE A 24 -2.333 -7.103 5.124 1.00 2.04 H new ATOM 309 N CYS A 25 0.756 -4.024 2.275 1.00 73.41 N ATOM 310 CA CYS A 25 1.214 -3.082 1.247 1.00 32.33 C ATOM 311 C CYS A 25 1.753 -3.792 -0.002 1.00 21.34 C ATOM 312 O CYS A 25 1.722 -3.225 -1.085 1.00 30.21 O ATOM 313 CB CYS A 25 2.285 -2.158 1.849 1.00 32.11 C ATOM 314 SG CYS A 25 1.808 -1.442 3.453 1.00 60.40 S ATOM 0 H CYS A 25 1.311 -3.988 3.130 1.00 73.41 H new ATOM 0 HA CYS A 25 0.355 -2.494 0.922 1.00 32.33 H new ATOM 0 HB2 CYS A 25 3.211 -2.720 1.972 1.00 32.11 H new ATOM 0 HB3 CYS A 25 2.493 -1.350 1.147 1.00 32.11 H new ATOM 319 N ALA A 26 2.250 -5.036 0.160 1.00 62.33 N ATOM 320 CA ALA A 26 2.710 -5.859 -0.978 1.00 24.23 C ATOM 321 C ALA A 26 1.540 -6.239 -1.896 1.00 43.22 C ATOM 322 O ALA A 26 1.709 -6.350 -3.112 1.00 14.15 O ATOM 323 CB ALA A 26 3.439 -7.116 -0.485 1.00 43.43 C ATOM 0 H ALA A 26 2.343 -5.492 1.067 1.00 62.33 H new ATOM 0 HA ALA A 26 3.413 -5.260 -1.557 1.00 24.23 H new ATOM 0 HB1 ALA A 26 3.768 -7.705 -1.341 1.00 43.43 H new ATOM 0 HB2 ALA A 26 4.305 -6.825 0.109 1.00 43.43 H new ATOM 0 HB3 ALA A 26 2.763 -7.712 0.127 1.00 43.43 H new ATOM 329 N GLY A 27 0.344 -6.394 -1.297 1.00 13.42 N ATOM 330 CA GLY A 27 -0.843 -6.828 -2.033 1.00 20.41 C ATOM 331 C GLY A 27 -1.446 -5.705 -2.867 1.00 34.25 C ATOM 332 O GLY A 27 -2.003 -5.947 -3.941 1.00 72.33 O ATOM 0 H GLY A 27 0.181 -6.223 -0.305 1.00 13.42 H new ATOM 0 HA2 GLY A 27 -0.580 -7.661 -2.685 1.00 20.41 H new ATOM 0 HA3 GLY A 27 -1.590 -7.197 -1.330 1.00 20.41 H new ATOM 336 N TRP A 28 -1.317 -4.466 -2.363 1.00 4.11 N ATOM 337 CA TRP A 28 -1.853 -3.264 -3.028 1.00 60.01 C ATOM 338 C TRP A 28 -0.830 -2.674 -4.018 1.00 12.42 C ATOM 339 O TRP A 28 -1.201 -2.195 -5.096 1.00 21.11 O ATOM 340 CB TRP A 28 -2.259 -2.216 -1.961 1.00 64.44 C ATOM 341 CG TRP A 28 -3.270 -2.728 -0.950 1.00 44.14 C ATOM 342 CD1 TRP A 28 -3.120 -2.757 0.406 1.00 60.02 C ATOM 343 CD2 TRP A 28 -4.565 -3.313 -1.217 1.00 1.31 C ATOM 344 NE1 TRP A 28 -4.242 -3.288 0.995 1.00 3.10 N ATOM 345 CE2 TRP A 28 -5.130 -3.645 0.028 1.00 13.45 C ATOM 346 CE3 TRP A 28 -5.298 -3.580 -2.378 1.00 53.53 C ATOM 347 CZ2 TRP A 28 -6.386 -4.229 0.148 1.00 13.02 C ATOM 348 CZ3 TRP A 28 -6.545 -4.169 -2.260 1.00 33.43 C ATOM 349 CH2 TRP A 28 -7.077 -4.485 -1.003 1.00 61.53 C ATOM 0 H TRP A 28 -0.839 -4.269 -1.484 1.00 4.11 H new ATOM 0 HA TRP A 28 -2.736 -3.545 -3.602 1.00 60.01 H new ATOM 0 HB2 TRP A 28 -1.365 -1.886 -1.431 1.00 64.44 H new ATOM 0 HB3 TRP A 28 -2.673 -1.342 -2.463 1.00 64.44 H new ATOM 0 HD1 TRP A 28 -2.246 -2.413 0.939 1.00 60.02 H new ATOM 0 HE1 TRP A 28 -4.386 -3.397 1.999 1.00 3.10 H new ATOM 0 HE3 TRP A 28 -4.898 -3.331 -3.350 1.00 53.53 H new ATOM 0 HZ2 TRP A 28 -6.800 -4.471 1.115 1.00 13.02 H new ATOM 0 HZ3 TRP A 28 -7.116 -4.388 -3.150 1.00 33.43 H new ATOM 0 HH2 TRP A 28 -8.054 -4.941 -0.942 1.00 61.53 H new ATOM 360 N CYS A 29 0.458 -2.725 -3.634 1.00 60.40 N ATOM 361 CA CYS A 29 1.568 -2.209 -4.455 1.00 31.11 C ATOM 362 C CYS A 29 2.143 -3.292 -5.379 1.00 0.14 C ATOM 363 O CYS A 29 1.792 -3.359 -6.563 1.00 43.10 O ATOM 364 CB CYS A 29 2.688 -1.657 -3.554 1.00 1.03 C ATOM 365 SG CYS A 29 2.210 -0.231 -2.539 1.00 21.02 S ATOM 0 H CYS A 29 0.759 -3.125 -2.745 1.00 60.40 H new ATOM 0 HA CYS A 29 1.167 -1.408 -5.076 1.00 31.11 H new ATOM 0 HB2 CYS A 29 3.033 -2.455 -2.896 1.00 1.03 H new ATOM 0 HB3 CYS A 29 3.533 -1.373 -4.181 1.00 1.03 H new ATOM 370 N GLY A 30 3.008 -4.163 -4.811 1.00 43.00 N ATOM 371 CA GLY A 30 3.831 -5.058 -5.609 1.00 31.21 C ATOM 372 C GLY A 30 4.551 -6.104 -4.768 1.00 72.32 C ATOM 373 O GLY A 30 4.064 -7.232 -4.617 1.00 35.43 O ATOM 0 H GLY A 30 3.143 -4.254 -3.804 1.00 43.00 H new ATOM 0 HA2 GLY A 30 3.205 -5.560 -6.347 1.00 31.21 H new ATOM 0 HA3 GLY A 30 4.567 -4.473 -6.161 1.00 31.21 H new ATOM 377 N GLY A 31 5.716 -5.721 -4.214 1.00 53.34 N ATOM 378 CA GLY A 31 6.532 -6.619 -3.390 1.00 60.42 C ATOM 379 C GLY A 31 7.780 -5.926 -2.841 1.00 1.55 C ATOM 380 O GLY A 31 8.247 -4.937 -3.423 1.00 12.30 O ATOM 0 H GLY A 31 6.112 -4.788 -4.326 1.00 53.34 H new ATOM 0 HA2 GLY A 31 5.932 -6.993 -2.561 1.00 60.42 H new ATOM 0 HA3 GLY A 31 6.830 -7.483 -3.984 1.00 60.42 H new ATOM 384 N SER A 32 8.314 -6.445 -1.724 1.00 65.03 N ATOM 385 CA SER A 32 9.499 -5.889 -1.041 1.00 10.40 C ATOM 386 C SER A 32 10.199 -7.021 -0.247 1.00 32.20 C ATOM 387 O SER A 32 9.604 -7.520 0.731 1.00 23.33 O ATOM 388 CB SER A 32 9.085 -4.724 -0.103 1.00 42.01 C ATOM 389 OG SER A 32 10.196 -4.131 0.553 1.00 31.33 O ATOM 390 OXT SER A 32 11.335 -7.406 -0.604 1.00 37.50 O ATOM 0 H SER A 32 7.933 -7.271 -1.263 1.00 65.03 H new ATOM 0 HA SER A 32 10.195 -5.488 -1.778 1.00 10.40 H new ATOM 0 HB2 SER A 32 8.562 -3.964 -0.683 1.00 42.01 H new ATOM 0 HB3 SER A 32 8.383 -5.095 0.643 1.00 42.01 H new ATOM 0 HG SER A 32 9.885 -3.403 1.130 1.00 31.33 H new TER 396 SER A 32