USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 173 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 CYS N :NH3+ -145:sc= 0.507 (180deg=0.0973) USER MOD Single : A 2 LYS NZ :NH3+ 138:sc= -0.333 (180deg=-0.69) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.0551 F(o=-1.8,f=-0.055) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.162 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.529 -0.268 9.123 1.00 53.12 N ATOM 2 CA CYS A 1 2.888 0.222 7.909 1.00 62.12 C ATOM 3 C CYS A 1 3.839 0.136 6.719 1.00 63.33 C ATOM 4 O CYS A 1 5.059 0.153 6.881 1.00 15.14 O ATOM 5 CB CYS A 1 2.424 1.667 8.100 1.00 52.41 C ATOM 6 SG CYS A 1 3.682 2.763 8.831 1.00 23.05 S ATOM 0 H1 CYS A 1 2.825 -0.752 9.716 1.00 53.12 H new ATOM 0 H2 CYS A 1 4.287 -0.934 8.871 1.00 53.12 H new ATOM 0 H3 CYS A 1 3.933 0.533 9.649 1.00 53.12 H new ATOM 0 HA CYS A 1 2.022 -0.408 7.706 1.00 62.12 H new ATOM 0 HB2 CYS A 1 2.123 2.071 7.133 1.00 52.41 H new ATOM 0 HB3 CYS A 1 1.539 1.672 8.737 1.00 52.41 H new ATOM 13 N LYS A 2 3.271 0.043 5.521 1.00 3.14 N ATOM 14 CA LYS A 2 4.067 -0.045 4.302 1.00 43.02 C ATOM 15 C LYS A 2 4.725 1.294 3.984 1.00 45.32 C ATOM 16 O LYS A 2 4.059 2.328 3.939 1.00 14.53 O ATOM 17 CB LYS A 2 3.190 -0.486 3.128 1.00 44.30 C ATOM 18 CG LYS A 2 2.428 -1.774 3.388 1.00 2.30 C ATOM 19 CD LYS A 2 3.347 -2.874 3.893 1.00 55.42 C ATOM 20 CE LYS A 2 3.222 -3.056 5.398 1.00 51.11 C ATOM 21 NZ LYS A 2 4.543 -2.964 6.079 1.00 60.01 N ATOM 0 H LYS A 2 2.263 0.027 5.368 1.00 3.14 H new ATOM 0 HA LYS A 2 4.851 -0.786 4.461 1.00 43.02 H new ATOM 0 HB2 LYS A 2 2.478 0.307 2.899 1.00 44.30 H new ATOM 0 HB3 LYS A 2 3.817 -0.616 2.246 1.00 44.30 H new ATOM 0 HG2 LYS A 2 1.642 -1.591 4.120 1.00 2.30 H new ATOM 0 HG3 LYS A 2 1.939 -2.100 2.470 1.00 2.30 H new ATOM 0 HD2 LYS A 2 3.106 -3.811 3.391 1.00 55.42 H new ATOM 0 HD3 LYS A 2 4.379 -2.633 3.639 1.00 55.42 H new ATOM 0 HE2 LYS A 2 2.552 -2.297 5.801 1.00 51.11 H new ATOM 0 HE3 LYS A 2 2.771 -4.025 5.610 1.00 51.11 H new ATOM 0 HZ1 LYS A 2 4.445 -2.408 6.952 1.00 60.01 H new ATOM 0 HZ2 LYS A 2 4.880 -3.920 6.313 1.00 60.01 H new ATOM 0 HZ3 LYS A 2 5.227 -2.500 5.448 1.00 60.01 H new ATOM 35 N SER A 3 6.035 1.267 3.762 1.00 63.22 N ATOM 36 CA SER A 3 6.783 2.479 3.450 1.00 32.34 C ATOM 37 C SER A 3 6.915 2.663 1.941 1.00 4.23 C ATOM 38 O SER A 3 7.853 3.300 1.462 1.00 74.43 O ATOM 39 CB SER A 3 8.171 2.426 4.092 1.00 55.31 C ATOM 40 OG SER A 3 8.257 3.313 5.194 1.00 73.33 O ATOM 0 H SER A 3 6.601 0.419 3.792 1.00 63.22 H new ATOM 0 HA SER A 3 6.235 3.329 3.855 1.00 32.34 H new ATOM 0 HB2 SER A 3 8.384 1.409 4.422 1.00 55.31 H new ATOM 0 HB3 SER A 3 8.928 2.686 3.352 1.00 55.31 H new ATOM 0 HG SER A 3 9.153 3.259 5.588 1.00 73.33 H new ATOM 46 N GLY A 4 5.968 2.099 1.197 1.00 13.45 N ATOM 47 CA GLY A 4 5.996 2.212 -0.249 1.00 14.21 C ATOM 48 C GLY A 4 6.548 0.968 -0.917 1.00 1.22 C ATOM 49 O GLY A 4 7.390 0.272 -0.350 1.00 13.22 O ATOM 0 H GLY A 4 5.182 1.566 1.570 1.00 13.45 H new ATOM 0 HA2 GLY A 4 4.987 2.400 -0.615 1.00 14.21 H new ATOM 0 HA3 GLY A 4 6.603 3.072 -0.532 1.00 14.21 H new ATOM 53 N GLY A 5 6.072 0.686 -2.125 1.00 61.25 N ATOM 54 CA GLY A 5 6.533 -0.483 -2.851 1.00 35.14 C ATOM 55 C GLY A 5 6.486 -1.744 -2.008 1.00 5.21 C ATOM 56 O GLY A 5 7.339 -2.620 -2.143 1.00 31.22 O ATOM 0 H GLY A 5 5.375 1.247 -2.615 1.00 61.25 H new ATOM 0 HA2 GLY A 5 5.918 -0.621 -3.740 1.00 35.14 H new ATOM 0 HA3 GLY A 5 7.554 -0.316 -3.193 1.00 35.14 H new ATOM 60 N ALA A 6 5.487 -1.834 -1.136 1.00 62.21 N ATOM 61 CA ALA A 6 5.333 -2.995 -0.270 1.00 70.13 C ATOM 62 C ALA A 6 4.134 -3.839 -0.692 1.00 54.20 C ATOM 63 O ALA A 6 3.108 -3.309 -1.117 1.00 2.41 O ATOM 64 CB ALA A 6 5.188 -2.557 1.179 1.00 12.31 C ATOM 0 H ALA A 6 4.773 -1.117 -1.011 1.00 62.21 H new ATOM 0 HA ALA A 6 6.228 -3.609 -0.364 1.00 70.13 H new ATOM 0 HB1 ALA A 6 5.074 -3.435 1.815 1.00 12.31 H new ATOM 0 HB2 ALA A 6 6.076 -2.003 1.482 1.00 12.31 H new ATOM 0 HB3 ALA A 6 4.310 -1.919 1.280 1.00 12.31 H new ATOM 70 N TRP A 7 4.272 -5.154 -0.572 1.00 13.23 N ATOM 71 CA TRP A 7 3.200 -6.071 -0.941 1.00 33.51 C ATOM 72 C TRP A 7 2.063 -6.020 0.075 1.00 1.33 C ATOM 73 O TRP A 7 2.295 -6.076 1.283 1.00 13.21 O ATOM 74 CB TRP A 7 3.737 -7.499 -1.050 1.00 30.41 C ATOM 75 CG TRP A 7 3.152 -8.268 -2.196 1.00 21.11 C ATOM 76 CD1 TRP A 7 3.759 -8.556 -3.386 1.00 13.02 C ATOM 77 CD2 TRP A 7 1.843 -8.845 -2.262 1.00 35.11 C ATOM 78 NE1 TRP A 7 2.906 -9.278 -4.186 1.00 65.10 N ATOM 79 CE2 TRP A 7 1.726 -9.468 -3.520 1.00 75.22 C ATOM 80 CE3 TRP A 7 0.760 -8.897 -1.380 1.00 2.02 C ATOM 81 CZ2 TRP A 7 0.568 -10.134 -3.915 1.00 52.23 C ATOM 82 CZ3 TRP A 7 -0.388 -9.558 -1.774 1.00 41.43 C ATOM 83 CH2 TRP A 7 -0.477 -10.169 -3.032 1.00 60.31 C ATOM 0 H TRP A 7 5.115 -5.609 -0.222 1.00 13.23 H new ATOM 0 HA TRP A 7 2.810 -5.761 -1.910 1.00 33.51 H new ATOM 0 HB2 TRP A 7 4.821 -7.464 -1.161 1.00 30.41 H new ATOM 0 HB3 TRP A 7 3.528 -8.030 -0.121 1.00 30.41 H new ATOM 0 HD1 TRP A 7 4.761 -8.260 -3.658 1.00 13.02 H new ATOM 0 HE1 TRP A 7 3.118 -9.617 -5.124 1.00 65.10 H new ATOM 0 HE3 TRP A 7 0.819 -8.429 -0.408 1.00 2.02 H new ATOM 0 HZ2 TRP A 7 0.497 -10.606 -4.884 1.00 52.23 H new ATOM 0 HZ3 TRP A 7 -1.231 -9.604 -1.101 1.00 41.43 H new ATOM 0 HH2 TRP A 7 -1.388 -10.678 -3.310 1.00 60.31 H new ATOM 94 N CYS A 8 0.836 -5.911 -0.422 1.00 60.11 N ATOM 95 CA CYS A 8 -0.337 -5.850 0.443 1.00 30.43 C ATOM 96 C CYS A 8 -1.410 -6.828 -0.028 1.00 23.21 C ATOM 97 O CYS A 8 -1.680 -7.833 0.627 1.00 22.33 O ATOM 98 CB CYS A 8 -0.902 -4.430 0.472 1.00 43.24 C ATOM 99 SG CYS A 8 -0.460 -3.424 -0.980 1.00 42.34 S ATOM 0 H CYS A 8 0.627 -5.863 -1.419 1.00 60.11 H new ATOM 0 HA CYS A 8 -0.031 -6.131 1.450 1.00 30.43 H new ATOM 0 HB2 CYS A 8 -1.988 -4.484 0.546 1.00 43.24 H new ATOM 0 HB3 CYS A 8 -0.546 -3.927 1.371 1.00 43.24 H new ATOM 104 N GLY A 9 -2.020 -6.524 -1.170 1.00 63.21 N ATOM 105 CA GLY A 9 -3.056 -7.384 -1.710 1.00 54.45 C ATOM 106 C GLY A 9 -4.367 -7.252 -0.960 1.00 22.31 C ATOM 107 O GLY A 9 -5.247 -6.490 -1.361 1.00 23.44 O ATOM 0 H GLY A 9 -1.815 -5.697 -1.731 1.00 63.21 H new ATOM 0 HA2 GLY A 9 -3.216 -7.140 -2.760 1.00 54.45 H new ATOM 0 HA3 GLY A 9 -2.721 -8.420 -1.671 1.00 54.45 H new ATOM 111 N PHE A 10 -4.500 -7.999 0.132 1.00 45.34 N ATOM 112 CA PHE A 10 -5.714 -7.964 0.939 1.00 42.24 C ATOM 113 C PHE A 10 -6.071 -6.532 1.324 1.00 45.43 C ATOM 114 O PHE A 10 -7.245 -6.165 1.375 1.00 52.33 O ATOM 115 CB PHE A 10 -5.539 -8.814 2.198 1.00 13.32 C ATOM 116 CG PHE A 10 -4.355 -8.415 3.032 1.00 65.43 C ATOM 117 CD1 PHE A 10 -4.478 -7.449 4.016 1.00 2.44 C ATOM 118 CD2 PHE A 10 -3.118 -9.007 2.829 1.00 62.35 C ATOM 119 CE1 PHE A 10 -3.389 -7.080 4.785 1.00 64.55 C ATOM 120 CE2 PHE A 10 -2.027 -8.643 3.594 1.00 60.54 C ATOM 121 CZ PHE A 10 -2.162 -7.678 4.572 1.00 42.43 C ATOM 0 H PHE A 10 -3.782 -8.636 0.478 1.00 45.34 H new ATOM 0 HA PHE A 10 -6.529 -8.374 0.342 1.00 42.24 H new ATOM 0 HB2 PHE A 10 -6.442 -8.740 2.805 1.00 13.32 H new ATOM 0 HB3 PHE A 10 -5.434 -9.860 1.909 1.00 13.32 H new ATOM 0 HD1 PHE A 10 -5.435 -6.978 4.185 1.00 2.44 H new ATOM 0 HD2 PHE A 10 -3.006 -9.761 2.064 1.00 62.35 H new ATOM 0 HE1 PHE A 10 -3.498 -6.326 5.550 1.00 64.55 H new ATOM 0 HE2 PHE A 10 -1.069 -9.113 3.427 1.00 60.54 H new ATOM 0 HZ PHE A 10 -1.310 -7.391 5.170 1.00 42.43 H new ATOM 131 N ASP A 11 -5.049 -5.726 1.593 1.00 44.42 N ATOM 132 CA ASP A 11 -5.254 -4.333 1.973 1.00 3.52 C ATOM 133 C ASP A 11 -4.793 -3.393 0.863 1.00 25.54 C ATOM 134 O ASP A 11 -3.661 -2.907 0.857 1.00 72.41 O ATOM 135 CB ASP A 11 -4.501 -4.020 3.268 1.00 55.13 C ATOM 136 CG ASP A 11 -5.405 -4.052 4.485 1.00 73.14 C ATOM 137 OD1 ASP A 11 -6.381 -4.831 4.480 1.00 61.55 O ATOM 138 OD2 ASP A 11 -5.136 -3.298 5.443 1.00 60.43 O ATOM 0 H ASP A 11 -4.071 -6.013 1.555 1.00 44.42 H new ATOM 0 HA ASP A 11 -6.321 -4.179 2.135 1.00 3.52 H new ATOM 0 HB2 ASP A 11 -3.694 -4.741 3.399 1.00 55.13 H new ATOM 0 HB3 ASP A 11 -4.039 -3.036 3.188 1.00 55.13 H new ATOM 143 N PRO A 12 -5.689 -3.131 -0.100 1.00 64.31 N ATOM 144 CA PRO A 12 -5.396 -2.249 -1.234 1.00 11.14 C ATOM 145 C PRO A 12 -5.274 -0.789 -0.814 1.00 45.14 C ATOM 146 O PRO A 12 -4.923 0.072 -1.623 1.00 41.41 O ATOM 147 CB PRO A 12 -6.604 -2.442 -2.154 1.00 20.33 C ATOM 148 CG PRO A 12 -7.706 -2.871 -1.247 1.00 43.11 C ATOM 149 CD PRO A 12 -7.056 -3.677 -0.157 1.00 3.41 C ATOM 0 HA PRO A 12 -4.443 -2.491 -1.704 1.00 11.14 H new ATOM 0 HB2 PRO A 12 -6.857 -1.518 -2.675 1.00 20.33 H new ATOM 0 HB3 PRO A 12 -6.404 -3.194 -2.917 1.00 20.33 H new ATOM 0 HG2 PRO A 12 -8.230 -2.009 -0.835 1.00 43.11 H new ATOM 0 HG3 PRO A 12 -8.444 -3.466 -1.785 1.00 43.11 H new ATOM 0 HD2 PRO A 12 -7.576 -3.560 0.794 1.00 3.41 H new ATOM 0 HD3 PRO A 12 -7.054 -4.742 -0.391 1.00 3.41 H new ATOM 157 N HIS A 13 -5.563 -0.515 0.453 1.00 75.11 N ATOM 158 CA HIS A 13 -5.485 0.843 0.980 1.00 24.41 C ATOM 159 C HIS A 13 -4.822 0.855 2.354 1.00 3.50 C ATOM 160 O HIS A 13 -5.026 1.775 3.144 1.00 5.33 O ATOM 161 CB HIS A 13 -6.880 1.460 1.068 1.00 15.30 C ATOM 162 CG HIS A 13 -7.344 2.082 -0.213 1.00 4.21 C ATOM 163 ND1 HIS A 13 -7.177 3.419 -0.504 1.00 44.12 N ATOM 164 CD2 HIS A 13 -7.969 1.540 -1.285 1.00 13.33 C ATOM 165 CE1 HIS A 13 -7.682 3.674 -1.698 1.00 23.23 C ATOM 166 NE2 HIS A 13 -8.168 2.550 -2.193 1.00 42.32 N ATOM 0 H HIS A 13 -5.854 -1.216 1.135 1.00 75.11 H new ATOM 0 HA HIS A 13 -4.877 1.437 0.298 1.00 24.41 H new ATOM 0 HB2 HIS A 13 -7.591 0.689 1.366 1.00 15.30 H new ATOM 0 HB3 HIS A 13 -6.884 2.217 1.852 1.00 15.30 H new ATOM 0 HD2 HIS A 13 -8.257 0.506 -1.403 1.00 13.33 H new ATOM 0 HE1 HIS A 13 -7.695 4.637 -2.186 1.00 23.23 H new ATOM 0 HE2 HIS A 13 -8.618 2.449 -3.103 1.00 42.32 H new ATOM 175 N GLY A 14 -4.028 -0.175 2.633 1.00 63.13 N ATOM 176 CA GLY A 14 -3.348 -0.263 3.911 1.00 51.31 C ATOM 177 C GLY A 14 -1.884 0.116 3.817 1.00 3.33 C ATOM 178 O GLY A 14 -1.021 -0.745 3.642 1.00 74.33 O ATOM 0 H GLY A 14 -3.844 -0.950 1.996 1.00 63.13 H new ATOM 0 HA2 GLY A 14 -3.844 0.391 4.628 1.00 51.31 H new ATOM 0 HA3 GLY A 14 -3.433 -1.280 4.295 1.00 51.31 H new ATOM 182 N CYS A 15 -1.600 1.409 3.932 1.00 12.45 N ATOM 183 CA CYS A 15 -0.230 1.902 3.858 1.00 44.13 C ATOM 184 C CYS A 15 -0.002 3.031 4.859 1.00 34.13 C ATOM 185 O CYS A 15 -0.953 3.628 5.365 1.00 53.23 O ATOM 186 CB CYS A 15 0.081 2.392 2.442 1.00 41.33 C ATOM 187 SG CYS A 15 -0.300 1.181 1.135 1.00 31.22 S ATOM 0 H CYS A 15 -2.302 2.135 4.077 1.00 12.45 H new ATOM 0 HA CYS A 15 0.440 1.079 4.107 1.00 44.13 H new ATOM 0 HB2 CYS A 15 -0.484 3.305 2.253 1.00 41.33 H new ATOM 0 HB3 CYS A 15 1.138 2.653 2.383 1.00 41.33 H new ATOM 192 N CYS A 16 1.264 3.317 5.141 1.00 34.24 N ATOM 193 CA CYS A 16 1.619 4.372 6.082 1.00 54.34 C ATOM 194 C CYS A 16 1.084 5.723 5.612 1.00 34.11 C ATOM 195 O CYS A 16 0.509 6.480 6.393 1.00 3.53 O ATOM 196 CB CYS A 16 3.138 4.445 6.251 1.00 75.20 C ATOM 197 SG CYS A 16 3.689 4.537 7.985 1.00 21.13 S ATOM 0 H CYS A 16 2.062 2.832 4.731 1.00 34.24 H new ATOM 0 HA CYS A 16 1.164 4.134 7.044 1.00 54.34 H new ATOM 0 HB2 CYS A 16 3.587 3.569 5.784 1.00 75.20 H new ATOM 0 HB3 CYS A 16 3.511 5.318 5.715 1.00 75.20 H new ATOM 202 N GLY A 17 1.276 6.016 4.329 1.00 21.55 N ATOM 203 CA GLY A 17 0.807 7.273 3.777 1.00 22.23 C ATOM 204 C GLY A 17 -0.342 7.087 2.806 1.00 44.40 C ATOM 205 O GLY A 17 -1.169 6.193 2.978 1.00 72.04 O ATOM 0 H GLY A 17 1.748 5.405 3.663 1.00 21.55 H new ATOM 0 HA2 GLY A 17 0.490 7.927 4.589 1.00 22.23 H new ATOM 0 HA3 GLY A 17 1.631 7.773 3.268 1.00 22.23 H new ATOM 209 N ASN A 18 -0.394 7.935 1.784 1.00 42.42 N ATOM 210 CA ASN A 18 -1.452 7.861 0.783 1.00 43.42 C ATOM 211 C ASN A 18 -1.060 6.924 -0.355 1.00 52.11 C ATOM 212 O ASN A 18 -1.309 7.212 -1.525 1.00 43.23 O ATOM 213 CB ASN A 18 -1.756 9.255 0.229 1.00 22.14 C ATOM 214 CG ASN A 18 -1.405 10.357 1.210 1.00 11.14 C ATOM 215 OD1 ASN A 18 -0.142 10.767 1.213 1.00 65.41 O flip ATOM 216 ND2 ASN A 18 -2.260 10.833 1.957 1.00 31.42 N flip ATOM 0 H ASN A 18 0.284 8.681 1.627 1.00 42.42 H new ATOM 0 HA ASN A 18 -2.346 7.465 1.264 1.00 43.42 H new ATOM 0 HB2 ASN A 18 -1.199 9.405 -0.696 1.00 22.14 H new ATOM 0 HB3 ASN A 18 -2.815 9.320 -0.023 1.00 22.14 H new ATOM 0 HD21 ASN A 18 -3.219 10.487 1.920 1.00 31.42 H new ATOM 0 HD22 ASN A 18 -2.010 11.573 2.613 1.00 31.42 H new ATOM 223 N CYS A 19 -0.445 5.800 -0.003 1.00 75.14 N ATOM 224 CA CYS A 19 -0.018 4.818 -0.993 1.00 53.50 C ATOM 225 C CYS A 19 -1.125 3.803 -1.264 1.00 22.41 C ATOM 226 O CYS A 19 -1.845 3.396 -0.354 1.00 41.24 O ATOM 227 CB CYS A 19 1.244 4.098 -0.516 1.00 11.14 C ATOM 228 SG CYS A 19 2.749 5.124 -0.562 1.00 32.20 S ATOM 0 H CYS A 19 -0.231 5.546 0.961 1.00 75.14 H new ATOM 0 HA CYS A 19 0.202 5.346 -1.921 1.00 53.50 H new ATOM 0 HB2 CYS A 19 1.086 3.749 0.505 1.00 11.14 H new ATOM 0 HB3 CYS A 19 1.401 3.214 -1.134 1.00 11.14 H new ATOM 233 N GLY A 20 -1.253 3.399 -2.524 1.00 62.43 N ATOM 234 CA GLY A 20 -2.273 2.435 -2.894 1.00 63.40 C ATOM 235 C GLY A 20 -1.701 1.238 -3.628 1.00 24.12 C ATOM 236 O GLY A 20 -0.704 1.356 -4.342 1.00 12.45 O ATOM 0 H GLY A 20 -0.669 3.722 -3.295 1.00 62.43 H new ATOM 0 HA2 GLY A 20 -2.789 2.094 -1.996 1.00 63.40 H new ATOM 0 HA3 GLY A 20 -3.017 2.922 -3.524 1.00 63.40 H new ATOM 240 N CYS A 21 -2.332 0.082 -3.454 1.00 50.32 N ATOM 241 CA CYS A 21 -1.879 -1.143 -4.104 1.00 52.40 C ATOM 242 C CYS A 21 -2.520 -1.297 -5.480 1.00 22.33 C ATOM 243 O CYS A 21 -3.277 -2.237 -5.722 1.00 33.32 O ATOM 244 CB CYS A 21 -2.211 -2.357 -3.234 1.00 70.45 C ATOM 245 SG CYS A 21 -1.778 -2.155 -1.477 1.00 33.41 S ATOM 0 H CYS A 21 -3.159 -0.033 -2.868 1.00 50.32 H new ATOM 0 HA CYS A 21 -0.798 -1.081 -4.232 1.00 52.40 H new ATOM 0 HB2 CYS A 21 -3.278 -2.565 -3.312 1.00 70.45 H new ATOM 0 HB3 CYS A 21 -1.686 -3.227 -3.628 1.00 70.45 H new ATOM 250 N LEU A 22 -2.211 -0.368 -6.378 1.00 55.41 N ATOM 251 CA LEU A 22 -2.756 -0.400 -7.731 1.00 13.31 C ATOM 252 C LEU A 22 -2.578 -1.779 -8.357 1.00 35.32 C ATOM 253 O LEU A 22 -3.360 -2.190 -9.214 1.00 55.20 O ATOM 254 CB LEU A 22 -2.077 0.659 -8.600 1.00 24.01 C ATOM 255 CG LEU A 22 -0.682 0.307 -9.119 1.00 44.10 C ATOM 256 CD1 LEU A 22 -0.257 1.279 -10.209 1.00 74.12 C ATOM 257 CD2 LEU A 22 0.327 0.306 -7.980 1.00 2.33 C ATOM 0 H LEU A 22 -1.586 0.417 -6.194 1.00 55.41 H new ATOM 0 HA LEU A 22 -3.823 -0.183 -7.672 1.00 13.31 H new ATOM 0 HB2 LEU A 22 -2.720 0.865 -9.456 1.00 24.01 H new ATOM 0 HB3 LEU A 22 -2.007 1.582 -8.025 1.00 24.01 H new ATOM 0 HG LEU A 22 -0.717 -0.695 -9.547 1.00 44.10 H new ATOM 0 HD11 LEU A 22 0.738 1.013 -10.566 1.00 74.12 H new ATOM 0 HD12 LEU A 22 -0.965 1.230 -11.037 1.00 74.12 H new ATOM 0 HD13 LEU A 22 -0.239 2.292 -9.807 1.00 74.12 H new ATOM 0 HD21 LEU A 22 1.314 0.053 -8.368 1.00 2.33 H new ATOM 0 HD22 LEU A 22 0.359 1.294 -7.522 1.00 2.33 H new ATOM 0 HD23 LEU A 22 0.032 -0.431 -7.233 1.00 2.33 H new ATOM 269 N VAL A 23 -1.544 -2.492 -7.921 1.00 21.33 N ATOM 270 CA VAL A 23 -1.265 -3.827 -8.436 1.00 33.00 C ATOM 271 C VAL A 23 -0.695 -4.729 -7.347 1.00 2.32 C ATOM 272 O VAL A 23 -0.082 -5.756 -7.634 1.00 1.22 O ATOM 273 CB VAL A 23 -0.276 -3.779 -9.616 1.00 2.22 C ATOM 274 CG1 VAL A 23 1.134 -3.493 -9.120 1.00 72.04 C ATOM 275 CG2 VAL A 23 -0.320 -5.080 -10.402 1.00 52.03 C ATOM 0 H VAL A 23 -0.886 -2.167 -7.213 1.00 21.33 H new ATOM 0 HA VAL A 23 -2.214 -4.236 -8.783 1.00 33.00 H new ATOM 0 HB VAL A 23 -0.572 -2.969 -10.283 1.00 2.22 H new ATOM 0 HG11 VAL A 23 1.819 -3.463 -9.968 1.00 72.04 H new ATOM 0 HG12 VAL A 23 1.151 -2.532 -8.606 1.00 72.04 H new ATOM 0 HG13 VAL A 23 1.444 -4.279 -8.431 1.00 72.04 H new ATOM 0 HG21 VAL A 23 0.385 -5.028 -11.232 1.00 52.03 H new ATOM 0 HG22 VAL A 23 -0.050 -5.909 -9.748 1.00 52.03 H new ATOM 0 HG23 VAL A 23 -1.326 -5.237 -10.790 1.00 52.03 H new ATOM 285 N GLY A 24 -0.902 -4.336 -6.093 1.00 74.51 N ATOM 286 CA GLY A 24 -0.403 -5.120 -4.978 1.00 61.40 C ATOM 287 C GLY A 24 0.744 -4.440 -4.258 1.00 63.15 C ATOM 288 O GLY A 24 1.159 -4.876 -3.184 1.00 21.12 O ATOM 0 H GLY A 24 -1.406 -3.489 -5.830 1.00 74.51 H new ATOM 0 HA2 GLY A 24 -1.214 -5.300 -4.273 1.00 61.40 H new ATOM 0 HA3 GLY A 24 -0.074 -6.094 -5.341 1.00 61.40 H new ATOM 292 N PHE A 25 1.260 -3.368 -4.851 1.00 52.02 N ATOM 293 CA PHE A 25 2.368 -2.627 -4.260 1.00 71.24 C ATOM 294 C PHE A 25 1.935 -1.215 -3.877 1.00 52.34 C ATOM 295 O PHE A 25 1.353 -0.491 -4.685 1.00 51.14 O ATOM 296 CB PHE A 25 3.545 -2.564 -5.237 1.00 12.02 C ATOM 297 CG PHE A 25 3.830 -3.873 -5.916 1.00 42.23 C ATOM 298 CD1 PHE A 25 4.228 -4.978 -5.181 1.00 74.32 C ATOM 299 CD2 PHE A 25 3.700 -3.999 -7.290 1.00 51.31 C ATOM 300 CE1 PHE A 25 4.492 -6.183 -5.804 1.00 50.02 C ATOM 301 CE2 PHE A 25 3.962 -5.201 -7.918 1.00 1.13 C ATOM 302 CZ PHE A 25 4.358 -6.295 -7.174 1.00 71.41 C ATOM 0 H PHE A 25 0.929 -2.993 -5.740 1.00 52.02 H new ATOM 0 HA PHE A 25 2.681 -3.150 -3.356 1.00 71.24 H new ATOM 0 HB2 PHE A 25 3.338 -1.808 -5.995 1.00 12.02 H new ATOM 0 HB3 PHE A 25 4.436 -2.241 -4.699 1.00 12.02 H new ATOM 0 HD1 PHE A 25 4.333 -4.897 -4.109 1.00 74.32 H new ATOM 0 HD2 PHE A 25 3.390 -3.147 -7.877 1.00 51.31 H new ATOM 0 HE1 PHE A 25 4.803 -7.037 -5.220 1.00 50.02 H new ATOM 0 HE2 PHE A 25 3.857 -5.285 -8.990 1.00 1.13 H new ATOM 0 HZ PHE A 25 4.562 -7.236 -7.663 1.00 71.41 H new ATOM 312 N CYS A 26 2.223 -0.830 -2.639 1.00 14.14 N ATOM 313 CA CYS A 26 1.864 0.494 -2.145 1.00 40.14 C ATOM 314 C CYS A 26 2.510 1.584 -2.995 1.00 3.44 C ATOM 315 O CYS A 26 3.721 1.577 -3.218 1.00 74.51 O ATOM 316 CB CYS A 26 2.291 0.651 -0.685 1.00 33.15 C ATOM 317 SG CYS A 26 1.071 0.028 0.518 1.00 60.24 S ATOM 0 H CYS A 26 2.705 -1.417 -1.958 1.00 14.14 H new ATOM 0 HA CYS A 26 0.781 0.598 -2.212 1.00 40.14 H new ATOM 0 HB2 CYS A 26 3.234 0.126 -0.535 1.00 33.15 H new ATOM 0 HB3 CYS A 26 2.478 1.706 -0.484 1.00 33.15 H new ATOM 322 N TYR A 27 1.695 2.522 -3.465 1.00 13.13 N ATOM 323 CA TYR A 27 2.185 3.618 -4.291 1.00 25.01 C ATOM 324 C TYR A 27 1.335 4.870 -4.098 1.00 75.02 C ATOM 325 O TYR A 27 0.144 4.878 -4.405 1.00 74.22 O ATOM 326 CB TYR A 27 2.187 3.212 -5.765 1.00 65.01 C ATOM 327 CG TYR A 27 1.543 4.233 -6.676 1.00 1.13 C ATOM 328 CD1 TYR A 27 2.200 5.413 -7.002 1.00 41.51 C ATOM 329 CD2 TYR A 27 0.278 4.019 -7.209 1.00 21.23 C ATOM 330 CE1 TYR A 27 1.615 6.350 -7.833 1.00 31.13 C ATOM 331 CE2 TYR A 27 -0.313 4.949 -8.041 1.00 71.32 C ATOM 332 CZ TYR A 27 0.359 6.113 -8.350 1.00 74.21 C ATOM 333 OH TYR A 27 -0.228 7.042 -9.178 1.00 1.50 O ATOM 0 H TYR A 27 0.691 2.545 -3.287 1.00 13.13 H new ATOM 0 HA TYR A 27 3.205 3.843 -3.981 1.00 25.01 H new ATOM 0 HB2 TYR A 27 3.216 3.048 -6.087 1.00 65.01 H new ATOM 0 HB3 TYR A 27 1.664 2.261 -5.872 1.00 65.01 H new ATOM 0 HD1 TYR A 27 3.184 5.601 -6.599 1.00 41.51 H new ATOM 0 HD2 TYR A 27 -0.252 3.109 -6.968 1.00 21.23 H new ATOM 0 HE1 TYR A 27 2.139 7.263 -8.076 1.00 31.13 H new ATOM 0 HE2 TYR A 27 -1.297 4.766 -8.448 1.00 71.32 H new ATOM 0 HH TYR A 27 -1.111 6.721 -9.456 1.00 1.50 H new ATOM 343 N GLY A 28 1.956 5.928 -3.585 1.00 21.44 N ATOM 344 CA GLY A 28 1.242 7.170 -3.360 1.00 24.04 C ATOM 345 C GLY A 28 2.159 8.378 -3.380 1.00 34.43 C ATOM 346 O GLY A 28 3.004 8.511 -4.267 1.00 53.24 O ATOM 0 H GLY A 28 2.941 5.946 -3.321 1.00 21.44 H new ATOM 0 HA2 GLY A 28 0.474 7.288 -4.125 1.00 24.04 H new ATOM 0 HA3 GLY A 28 0.730 7.122 -2.399 1.00 24.04 H new ATOM 350 N THR A 29 1.993 9.261 -2.400 1.00 64.10 N ATOM 351 CA THR A 29 2.810 10.465 -2.311 1.00 25.43 C ATOM 352 C THR A 29 2.969 10.915 -0.864 1.00 1.03 C ATOM 353 O THR A 29 3.063 12.109 -0.581 1.00 63.15 O ATOM 354 CB THR A 29 2.204 11.618 -3.132 1.00 44.34 C ATOM 355 OG1 THR A 29 1.714 11.124 -4.384 1.00 65.31 O ATOM 356 CG2 THR A 29 3.235 12.708 -3.380 1.00 3.25 C ATOM 0 H THR A 29 1.301 9.165 -1.657 1.00 64.10 H new ATOM 0 HA THR A 29 3.788 10.214 -2.720 1.00 25.43 H new ATOM 0 HB THR A 29 1.379 12.044 -2.562 1.00 44.34 H new ATOM 0 HG1 THR A 29 1.329 11.863 -4.899 1.00 65.31 H new ATOM 0 HG21 THR A 29 2.783 13.511 -3.962 1.00 3.25 H new ATOM 0 HG22 THR A 29 3.583 13.103 -2.426 1.00 3.25 H new ATOM 0 HG23 THR A 29 4.079 12.292 -3.930 1.00 3.25 H new ATOM 364 N GLY A 30 2.999 9.951 0.052 1.00 53.21 N ATOM 365 CA GLY A 30 3.147 10.269 1.459 1.00 13.53 C ATOM 366 C GLY A 30 3.852 9.171 2.231 1.00 5.54 C ATOM 367 O GLY A 30 3.808 9.140 3.462 1.00 62.20 O ATOM 0 H GLY A 30 2.923 8.955 -0.156 1.00 53.21 H new ATOM 0 HA2 GLY A 30 3.708 11.198 1.561 1.00 13.53 H new ATOM 0 HA3 GLY A 30 2.163 10.441 1.895 1.00 13.53 H new ATOM 371 N CYS A 31 4.506 8.268 1.508 1.00 71.04 N ATOM 372 CA CYS A 31 5.223 7.163 2.131 1.00 60.40 C ATOM 373 C CYS A 31 6.729 7.314 1.939 1.00 21.31 C ATOM 374 O CYS A 31 7.189 7.762 0.888 1.00 73.32 O ATOM 375 CB CYS A 31 4.755 5.828 1.544 1.00 43.14 C ATOM 376 SG CYS A 31 2.952 5.709 1.315 1.00 15.02 S ATOM 377 OXT CYS A 31 7.492 6.985 2.844 1.00 0.00 O ATOM 0 H CYS A 31 4.554 8.280 0.489 1.00 71.04 H new ATOM 0 HA CYS A 31 5.007 7.179 3.199 1.00 60.40 H new ATOM 0 HB2 CYS A 31 5.244 5.675 0.582 1.00 43.14 H new ATOM 0 HB3 CYS A 31 5.082 5.021 2.199 1.00 43.14 H new TER 382 CYS A 31