USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 4 THR OG1 : rot 32:sc= 0.654 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0352 K(o=-0.035,f=-1.8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.849 USER MOD Single : A 16 THR OG1 : rot 46:sc= 1.26 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.759 X(o=-0.76,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.958 -0.430 -0.198 1.00 42.05 N ATOM 2 CA CYS A 1 2.104 -0.334 -1.095 1.00 73.11 C ATOM 3 C CYS A 1 2.115 -1.492 -2.089 1.00 22.23 C ATOM 4 O CYS A 1 2.586 -1.352 -3.217 1.00 12.23 O ATOM 5 CB CYS A 1 3.406 -0.323 -0.293 1.00 4.02 C ATOM 6 SG CYS A 1 3.623 1.153 0.753 1.00 32.32 S ATOM 0 HA CYS A 1 2.021 0.599 -1.652 1.00 73.11 H new ATOM 0 HB2 CYS A 1 3.439 -1.211 0.339 1.00 4.02 H new ATOM 0 HB3 CYS A 1 4.246 -0.392 -0.984 1.00 4.02 H new ATOM 11 N GLY A 2 1.593 -2.638 -1.660 1.00 40.43 N ATOM 12 CA GLY A 2 1.553 -3.803 -2.524 1.00 32.43 C ATOM 13 C GLY A 2 2.804 -4.651 -2.412 1.00 23.22 C ATOM 14 O GLY A 2 3.355 -5.092 -3.420 1.00 54.02 O ATOM 0 H GLY A 2 1.198 -2.780 -0.730 1.00 40.43 H new ATOM 0 HA2 GLY A 2 0.683 -4.409 -2.271 1.00 32.43 H new ATOM 0 HA3 GLY A 2 1.428 -3.481 -3.558 1.00 32.43 H new ATOM 18 N GLU A 3 3.255 -4.878 -1.182 1.00 64.41 N ATOM 19 CA GLU A 3 4.452 -5.677 -0.943 1.00 72.15 C ATOM 20 C GLU A 3 4.350 -6.426 0.382 1.00 63.50 C ATOM 21 O GLU A 3 3.388 -6.258 1.132 1.00 61.50 O ATOM 22 CB GLU A 3 5.696 -4.786 -0.944 1.00 55.30 C ATOM 23 CG GLU A 3 6.001 -4.167 -2.298 1.00 74.40 C ATOM 24 CD GLU A 3 6.384 -5.202 -3.338 1.00 45.45 C ATOM 25 OE1 GLU A 3 7.319 -5.987 -3.076 1.00 65.04 O ATOM 26 OE2 GLU A 3 5.751 -5.225 -4.414 1.00 72.51 O ATOM 0 H GLU A 3 2.810 -4.520 -0.337 1.00 64.41 H new ATOM 0 HA GLU A 3 4.537 -6.407 -1.748 1.00 72.15 H new ATOM 0 HB2 GLU A 3 5.563 -3.990 -0.212 1.00 55.30 H new ATOM 0 HB3 GLU A 3 6.555 -5.375 -0.622 1.00 55.30 H new ATOM 0 HG2 GLU A 3 5.129 -3.614 -2.645 1.00 74.40 H new ATOM 0 HG3 GLU A 3 6.813 -3.448 -2.190 1.00 74.40 H new ATOM 33 N THR A 4 5.350 -7.256 0.664 1.00 5.45 N ATOM 34 CA THR A 4 5.374 -8.032 1.897 1.00 22.53 C ATOM 35 C THR A 4 6.794 -8.167 2.435 1.00 2.12 C ATOM 36 O THR A 4 7.696 -8.622 1.731 1.00 75.34 O ATOM 37 CB THR A 4 4.782 -9.439 1.687 1.00 51.33 C ATOM 38 OG1 THR A 4 5.042 -10.257 2.833 1.00 42.32 O ATOM 39 CG2 THR A 4 5.370 -10.093 0.446 1.00 63.50 C ATOM 0 H THR A 4 6.154 -7.408 0.055 1.00 5.45 H new ATOM 0 HA THR A 4 4.764 -7.492 2.621 1.00 22.53 H new ATOM 0 HB THR A 4 3.705 -9.339 1.550 1.00 51.33 H new ATOM 0 HG1 THR A 4 5.057 -9.698 3.638 1.00 42.32 H new ATOM 0 HG21 THR A 4 4.937 -11.085 0.318 1.00 63.50 H new ATOM 0 HG22 THR A 4 5.144 -9.483 -0.429 1.00 63.50 H new ATOM 0 HG23 THR A 4 6.451 -10.180 0.558 1.00 63.50 H new ATOM 47 N CYS A 5 6.987 -7.769 3.688 1.00 4.41 N ATOM 48 CA CYS A 5 8.298 -7.845 4.322 1.00 42.43 C ATOM 49 C CYS A 5 8.362 -9.013 5.301 1.00 61.21 C ATOM 50 O CYS A 5 8.577 -8.823 6.498 1.00 31.22 O ATOM 51 CB CYS A 5 8.612 -6.537 5.050 1.00 3.54 C ATOM 52 SG CYS A 5 7.334 -6.024 6.243 1.00 21.51 S ATOM 0 H CYS A 5 6.252 -7.390 4.285 1.00 4.41 H new ATOM 0 HA CYS A 5 9.042 -8.007 3.542 1.00 42.43 H new ATOM 0 HB2 CYS A 5 9.561 -6.645 5.575 1.00 3.54 H new ATOM 0 HB3 CYS A 5 8.744 -5.746 4.312 1.00 3.54 H new ATOM 57 N VAL A 6 8.174 -10.223 4.783 1.00 23.01 N ATOM 58 CA VAL A 6 8.212 -11.423 5.610 1.00 12.04 C ATOM 59 C VAL A 6 9.512 -11.504 6.403 1.00 54.40 C ATOM 60 O VAL A 6 9.564 -12.115 7.469 1.00 11.24 O ATOM 61 CB VAL A 6 8.063 -12.697 4.758 1.00 21.21 C ATOM 62 CG1 VAL A 6 6.625 -12.864 4.292 1.00 13.54 C ATOM 63 CG2 VAL A 6 9.015 -12.658 3.572 1.00 20.51 C ATOM 0 H VAL A 6 7.994 -10.398 3.794 1.00 23.01 H new ATOM 0 HA VAL A 6 7.372 -11.357 6.301 1.00 12.04 H new ATOM 0 HB VAL A 6 8.321 -13.558 5.375 1.00 21.21 H new ATOM 0 HG11 VAL A 6 6.540 -13.770 3.692 1.00 13.54 H new ATOM 0 HG12 VAL A 6 5.968 -12.940 5.159 1.00 13.54 H new ATOM 0 HG13 VAL A 6 6.335 -12.002 3.691 1.00 13.54 H new ATOM 0 HG21 VAL A 6 8.897 -13.566 2.980 1.00 20.51 H new ATOM 0 HG22 VAL A 6 8.790 -11.790 2.953 1.00 20.51 H new ATOM 0 HG23 VAL A 6 10.042 -12.591 3.932 1.00 20.51 H new ATOM 73 N GLY A 7 10.561 -10.881 5.874 1.00 72.32 N ATOM 74 CA GLY A 7 11.847 -10.894 6.545 1.00 23.33 C ATOM 75 C GLY A 7 11.906 -9.920 7.705 1.00 32.11 C ATOM 76 O GLY A 7 12.709 -10.083 8.622 1.00 24.31 O ATOM 0 H GLY A 7 10.543 -10.368 4.993 1.00 72.32 H new ATOM 0 HA2 GLY A 7 12.053 -11.901 6.909 1.00 23.33 H new ATOM 0 HA3 GLY A 7 12.630 -10.648 5.828 1.00 23.33 H new ATOM 80 N GLY A 8 11.052 -8.902 7.664 1.00 11.44 N ATOM 81 CA GLY A 8 11.028 -7.911 8.725 1.00 75.22 C ATOM 82 C GLY A 8 11.783 -6.649 8.357 1.00 34.31 C ATOM 83 O GLY A 8 12.373 -5.996 9.218 1.00 12.12 O ATOM 0 H GLY A 8 10.377 -8.746 6.916 1.00 11.44 H new ATOM 0 HA2 GLY A 8 9.994 -7.657 8.957 1.00 75.22 H new ATOM 0 HA3 GLY A 8 11.462 -8.340 9.628 1.00 75.22 H new ATOM 87 N THR A 9 11.767 -6.305 7.073 1.00 13.32 N ATOM 88 CA THR A 9 12.457 -5.115 6.593 1.00 43.34 C ATOM 89 C THR A 9 11.721 -4.490 5.413 1.00 71.41 C ATOM 90 O THR A 9 11.663 -5.069 4.327 1.00 1.13 O ATOM 91 CB THR A 9 13.903 -5.437 6.169 1.00 53.34 C ATOM 92 OG1 THR A 9 14.472 -4.318 5.480 1.00 1.30 O ATOM 93 CG2 THR A 9 13.943 -6.665 5.272 1.00 53.45 C ATOM 0 H THR A 9 11.284 -6.834 6.347 1.00 13.32 H new ATOM 0 HA THR A 9 12.478 -4.406 7.421 1.00 43.34 H new ATOM 0 HB THR A 9 14.484 -5.644 7.068 1.00 53.34 H new ATOM 0 HG1 THR A 9 15.391 -4.530 5.215 1.00 1.30 H new ATOM 0 HG21 THR A 9 14.974 -6.873 4.985 1.00 53.45 H new ATOM 0 HG22 THR A 9 13.536 -7.522 5.809 1.00 53.45 H new ATOM 0 HG23 THR A 9 13.348 -6.482 4.377 1.00 53.45 H new ATOM 101 N CYS A 10 11.159 -3.306 5.632 1.00 63.24 N ATOM 102 CA CYS A 10 10.426 -2.602 4.586 1.00 21.24 C ATOM 103 C CYS A 10 10.517 -1.091 4.782 1.00 72.53 C ATOM 104 O CYS A 10 9.631 -0.347 4.364 1.00 33.22 O ATOM 105 CB CYS A 10 8.960 -3.040 4.580 1.00 41.43 C ATOM 106 SG CYS A 10 8.293 -3.378 2.919 1.00 53.02 S ATOM 0 H CYS A 10 11.197 -2.814 6.525 1.00 63.24 H new ATOM 0 HA CYS A 10 10.877 -2.854 3.626 1.00 21.24 H new ATOM 0 HB2 CYS A 10 8.857 -3.937 5.191 1.00 41.43 H new ATOM 0 HB3 CYS A 10 8.358 -2.263 5.051 1.00 41.43 H new ATOM 111 N ASN A 11 11.595 -0.646 5.419 1.00 32.41 N ATOM 112 CA ASN A 11 11.802 0.775 5.670 1.00 14.23 C ATOM 113 C ASN A 11 11.964 1.541 4.361 1.00 52.03 C ATOM 114 O ASN A 11 13.058 1.612 3.801 1.00 65.02 O ATOM 115 CB ASN A 11 13.034 0.985 6.552 1.00 21.54 C ATOM 116 CG ASN A 11 12.864 0.384 7.935 1.00 42.52 C ATOM 117 OD1 ASN A 11 12.682 -0.824 8.081 1.00 73.21 O ATOM 118 ND2 ASN A 11 12.924 1.229 8.958 1.00 55.33 N ATOM 0 H ASN A 11 12.339 -1.249 5.771 1.00 32.41 H new ATOM 0 HA ASN A 11 10.923 1.158 6.188 1.00 14.23 H new ATOM 0 HB2 ASN A 11 13.903 0.539 6.069 1.00 21.54 H new ATOM 0 HB3 ASN A 11 13.234 2.053 6.645 1.00 21.54 H new ATOM 0 HD21 ASN A 11 12.817 0.884 9.912 1.00 55.33 H new ATOM 0 HD22 ASN A 11 13.077 2.223 8.790 1.00 55.33 H new ATOM 125 N THR A 12 10.866 2.114 3.877 1.00 42.33 N ATOM 126 CA THR A 12 10.886 2.874 2.633 1.00 13.44 C ATOM 127 C THR A 12 10.171 4.211 2.795 1.00 75.11 C ATOM 128 O THR A 12 9.342 4.395 3.686 1.00 15.13 O ATOM 129 CB THR A 12 10.227 2.088 1.484 1.00 3.30 C ATOM 130 OG1 THR A 12 9.445 1.012 2.012 1.00 34.21 O ATOM 131 CG2 THR A 12 11.279 1.538 0.533 1.00 41.24 C ATOM 0 H THR A 12 9.952 2.066 4.328 1.00 42.33 H new ATOM 0 HA THR A 12 11.933 3.052 2.387 1.00 13.44 H new ATOM 0 HB THR A 12 9.580 2.769 0.931 1.00 3.30 H new ATOM 0 HG1 THR A 12 9.028 0.518 1.275 1.00 34.21 H new ATOM 0 HG21 THR A 12 10.791 0.987 -0.270 1.00 41.24 H new ATOM 0 HG22 THR A 12 11.854 2.362 0.110 1.00 41.24 H new ATOM 0 HG23 THR A 12 11.948 0.871 1.077 1.00 41.24 H new ATOM 139 N PRO A 13 10.496 5.168 1.913 1.00 61.52 N ATOM 140 CA PRO A 13 9.895 6.504 1.937 1.00 54.14 C ATOM 141 C PRO A 13 8.427 6.487 1.524 1.00 33.33 C ATOM 142 O PRO A 13 8.104 6.546 0.339 1.00 42.44 O ATOM 143 CB PRO A 13 10.727 7.286 0.917 1.00 21.14 C ATOM 144 CG PRO A 13 11.260 6.250 -0.011 1.00 24.23 C ATOM 145 CD PRO A 13 11.476 5.018 0.824 1.00 61.30 C ATOM 0 HA PRO A 13 9.904 6.937 2.937 1.00 54.14 H new ATOM 0 HB2 PRO A 13 10.117 8.017 0.386 1.00 21.14 H new ATOM 0 HB3 PRO A 13 11.534 7.836 1.402 1.00 21.14 H new ATOM 0 HG2 PRO A 13 10.558 6.054 -0.822 1.00 24.23 H new ATOM 0 HG3 PRO A 13 12.193 6.579 -0.469 1.00 24.23 H new ATOM 0 HD2 PRO A 13 11.303 4.108 0.250 1.00 61.30 H new ATOM 0 HD3 PRO A 13 12.496 4.965 1.205 1.00 61.30 H new ATOM 153 N GLY A 14 7.540 6.405 2.512 1.00 60.22 N ATOM 154 CA GLY A 14 6.117 6.381 2.231 1.00 55.44 C ATOM 155 C GLY A 14 5.510 5.006 2.423 1.00 61.41 C ATOM 156 O GLY A 14 4.326 4.798 2.155 1.00 23.40 O ATOM 0 H GLY A 14 7.782 6.355 3.502 1.00 60.22 H new ATOM 0 HA2 GLY A 14 5.609 7.093 2.882 1.00 55.44 H new ATOM 0 HA3 GLY A 14 5.947 6.710 1.206 1.00 55.44 H new ATOM 160 N CYS A 15 6.323 4.062 2.887 1.00 53.21 N ATOM 161 CA CYS A 15 5.861 2.698 3.113 1.00 20.10 C ATOM 162 C CYS A 15 6.339 2.179 4.466 1.00 12.33 C ATOM 163 O CYS A 15 7.509 2.323 4.822 1.00 41.42 O ATOM 164 CB CYS A 15 6.359 1.777 1.997 1.00 12.30 C ATOM 165 SG CYS A 15 5.427 1.927 0.439 1.00 71.32 S ATOM 0 H CYS A 15 7.305 4.217 3.114 1.00 53.21 H new ATOM 0 HA CYS A 15 4.771 2.705 3.110 1.00 20.10 H new ATOM 0 HB2 CYS A 15 7.409 1.995 1.802 1.00 12.30 H new ATOM 0 HB3 CYS A 15 6.306 0.744 2.342 1.00 12.30 H new ATOM 170 N THR A 16 5.425 1.574 5.218 1.00 15.13 N ATOM 171 CA THR A 16 5.751 1.035 6.532 1.00 31.42 C ATOM 172 C THR A 16 5.563 -0.478 6.568 1.00 52.31 C ATOM 173 O THR A 16 4.512 -0.992 6.185 1.00 74.14 O ATOM 174 CB THR A 16 4.884 1.674 7.633 1.00 4.53 C ATOM 175 OG1 THR A 16 3.575 1.954 7.126 1.00 41.44 O ATOM 176 CG2 THR A 16 5.521 2.958 8.145 1.00 15.11 C ATOM 0 H THR A 16 4.452 1.445 4.939 1.00 15.13 H new ATOM 0 HA THR A 16 6.798 1.274 6.720 1.00 31.42 H new ATOM 0 HB THR A 16 4.808 0.969 8.461 1.00 4.53 H new ATOM 0 HG1 THR A 16 3.242 1.176 6.631 1.00 41.44 H new ATOM 0 HG21 THR A 16 4.891 3.392 8.922 1.00 15.11 H new ATOM 0 HG22 THR A 16 6.505 2.737 8.557 1.00 15.11 H new ATOM 0 HG23 THR A 16 5.623 3.666 7.323 1.00 15.11 H new ATOM 184 N CYS A 17 6.587 -1.186 7.031 1.00 43.11 N ATOM 185 CA CYS A 17 6.535 -2.640 7.117 1.00 23.33 C ATOM 186 C CYS A 17 5.344 -3.093 7.957 1.00 24.11 C ATOM 187 O CYS A 17 5.009 -2.470 8.964 1.00 53.41 O ATOM 188 CB CYS A 17 7.833 -3.183 7.719 1.00 62.15 C ATOM 189 SG CYS A 17 7.945 -5.001 7.728 1.00 70.42 S ATOM 0 H CYS A 17 7.464 -0.776 7.353 1.00 43.11 H new ATOM 0 HA CYS A 17 6.417 -3.035 6.108 1.00 23.33 H new ATOM 0 HB2 CYS A 17 8.677 -2.780 7.159 1.00 62.15 H new ATOM 0 HB3 CYS A 17 7.927 -2.819 8.742 1.00 62.15 H new ATOM 194 N SER A 18 4.710 -4.182 7.535 1.00 20.44 N ATOM 195 CA SER A 18 3.554 -4.717 8.246 1.00 65.31 C ATOM 196 C SER A 18 3.543 -6.242 8.194 1.00 73.11 C ATOM 197 O SER A 18 2.554 -6.852 7.786 1.00 24.32 O ATOM 198 CB SER A 18 2.260 -4.165 7.646 1.00 31.31 C ATOM 199 OG SER A 18 1.204 -4.204 8.590 1.00 55.32 O ATOM 0 H SER A 18 4.977 -4.711 6.705 1.00 20.44 H new ATOM 0 HA SER A 18 3.623 -4.407 9.289 1.00 65.31 H new ATOM 0 HB2 SER A 18 2.418 -3.139 7.314 1.00 31.31 H new ATOM 0 HB3 SER A 18 1.987 -4.746 6.765 1.00 31.31 H new ATOM 0 HG SER A 18 0.388 -3.845 8.183 1.00 55.32 H new ATOM 205 N TRP A 19 4.648 -6.850 8.609 1.00 32.14 N ATOM 206 CA TRP A 19 4.766 -8.304 8.610 1.00 12.15 C ATOM 207 C TRP A 19 3.434 -8.958 8.962 1.00 2.22 C ATOM 208 O TRP A 19 2.711 -8.509 9.851 1.00 14.34 O ATOM 209 CB TRP A 19 5.844 -8.748 9.601 1.00 55.11 C ATOM 210 CG TRP A 19 6.198 -10.199 9.481 1.00 24.14 C ATOM 211 CD1 TRP A 19 7.261 -10.730 8.808 1.00 24.23 C ATOM 212 CD2 TRP A 19 5.488 -11.305 10.050 1.00 51.43 C ATOM 213 NE1 TRP A 19 7.254 -12.099 8.924 1.00 64.42 N ATOM 214 CE2 TRP A 19 6.177 -12.477 9.681 1.00 2.42 C ATOM 215 CE3 TRP A 19 4.338 -11.419 10.835 1.00 10.44 C ATOM 216 CZ2 TRP A 19 5.752 -13.744 10.071 1.00 1.44 C ATOM 217 CZ3 TRP A 19 3.917 -12.677 11.222 1.00 41.14 C ATOM 218 CH2 TRP A 19 4.623 -13.826 10.840 1.00 0.23 C ATOM 0 H TRP A 19 5.475 -6.359 8.949 1.00 32.14 H new ATOM 0 HA TRP A 19 5.051 -8.621 7.607 1.00 12.15 H new ATOM 0 HB2 TRP A 19 6.741 -8.148 9.445 1.00 55.11 H new ATOM 0 HB3 TRP A 19 5.500 -8.548 10.616 1.00 55.11 H new ATOM 0 HD1 TRP A 19 7.999 -10.158 8.265 1.00 24.23 H new ATOM 0 HE1 TRP A 19 7.940 -12.732 8.513 1.00 64.42 H new ATOM 0 HE3 TRP A 19 3.788 -10.539 11.134 1.00 10.44 H new ATOM 0 HZ2 TRP A 19 6.294 -14.631 9.777 1.00 1.44 H new ATOM 0 HZ3 TRP A 19 3.029 -12.777 11.829 1.00 41.14 H new ATOM 0 HH2 TRP A 19 4.269 -14.795 11.159 1.00 0.23 H new ATOM 229 N PRO A 20 3.101 -10.044 8.250 1.00 73.31 N ATOM 230 CA PRO A 20 3.954 -10.588 7.189 1.00 52.32 C ATOM 231 C PRO A 20 4.005 -9.680 5.964 1.00 31.24 C ATOM 232 O PRO A 20 5.051 -9.531 5.333 1.00 70.43 O ATOM 233 CB PRO A 20 3.282 -11.918 6.840 1.00 23.44 C ATOM 234 CG PRO A 20 1.856 -11.736 7.228 1.00 15.22 C ATOM 235 CD PRO A 20 1.865 -10.826 8.425 1.00 0.23 C ATOM 0 HA PRO A 20 4.990 -10.690 7.511 1.00 52.32 H new ATOM 0 HB2 PRO A 20 3.377 -12.143 5.778 1.00 23.44 H new ATOM 0 HB3 PRO A 20 3.737 -12.746 7.383 1.00 23.44 H new ATOM 0 HG2 PRO A 20 1.282 -11.300 6.411 1.00 15.22 H new ATOM 0 HG3 PRO A 20 1.392 -12.693 7.469 1.00 15.22 H new ATOM 0 HD2 PRO A 20 0.984 -10.185 8.449 1.00 0.23 H new ATOM 0 HD3 PRO A 20 1.875 -11.389 9.358 1.00 0.23 H new ATOM 243 N VAL A 21 2.868 -9.075 5.634 1.00 4.23 N ATOM 244 CA VAL A 21 2.784 -8.180 4.486 1.00 23.21 C ATOM 245 C VAL A 21 3.589 -6.907 4.721 1.00 1.13 C ATOM 246 O VAL A 21 4.359 -6.814 5.678 1.00 44.15 O ATOM 247 CB VAL A 21 1.324 -7.801 4.175 1.00 20.55 C ATOM 248 CG1 VAL A 21 0.460 -9.049 4.067 1.00 1.33 C ATOM 249 CG2 VAL A 21 0.781 -6.858 5.238 1.00 44.52 C ATOM 0 H VAL A 21 1.993 -9.188 6.145 1.00 4.23 H new ATOM 0 HA VAL A 21 3.201 -8.718 3.635 1.00 23.21 H new ATOM 0 HB VAL A 21 1.297 -7.285 3.215 1.00 20.55 H new ATOM 0 HG11 VAL A 21 -0.568 -8.762 3.847 1.00 1.33 H new ATOM 0 HG12 VAL A 21 0.838 -9.685 3.267 1.00 1.33 H new ATOM 0 HG13 VAL A 21 0.490 -9.595 5.010 1.00 1.33 H new ATOM 0 HG21 VAL A 21 -0.252 -6.600 5.003 1.00 44.52 H new ATOM 0 HG22 VAL A 21 0.820 -7.346 6.212 1.00 44.52 H new ATOM 0 HG23 VAL A 21 1.385 -5.951 5.262 1.00 44.52 H new ATOM 259 N CYS A 22 3.405 -5.927 3.843 1.00 3.21 N ATOM 260 CA CYS A 22 4.114 -4.657 3.954 1.00 73.41 C ATOM 261 C CYS A 22 3.295 -3.523 3.345 1.00 11.42 C ATOM 262 O CYS A 22 2.650 -3.693 2.312 1.00 71.45 O ATOM 263 CB CYS A 22 5.475 -4.747 3.261 1.00 1.05 C ATOM 264 SG CYS A 22 6.351 -3.155 3.135 1.00 51.35 S ATOM 0 H CYS A 22 2.771 -5.988 3.046 1.00 3.21 H new ATOM 0 HA CYS A 22 4.266 -4.445 5.012 1.00 73.41 H new ATOM 0 HB2 CYS A 22 6.102 -5.453 3.806 1.00 1.05 H new ATOM 0 HB3 CYS A 22 5.335 -5.153 2.259 1.00 1.05 H new ATOM 269 N GLY A 23 3.326 -2.363 3.995 1.00 44.23 N ATOM 270 CA GLY A 23 2.584 -1.217 3.503 1.00 12.12 C ATOM 271 C GLY A 23 2.053 -0.346 4.624 1.00 3.44 C ATOM 272 O GLY A 23 2.742 0.560 5.096 1.00 22.42 O ATOM 0 H GLY A 23 3.852 -2.197 4.853 1.00 44.23 H new ATOM 0 HA2 GLY A 23 3.229 -0.620 2.858 1.00 12.12 H new ATOM 0 HA3 GLY A 23 1.752 -1.563 2.890 1.00 12.12 H new ATOM 276 N HIS A 24 0.824 -0.617 5.052 1.00 42.02 N ATOM 277 CA HIS A 24 0.201 0.150 6.124 1.00 11.33 C ATOM 278 C HIS A 24 -0.757 -0.722 6.930 1.00 1.25 C ATOM 279 O HIS A 24 -0.792 -1.941 6.763 1.00 33.15 O ATOM 280 CB HIS A 24 -0.547 1.354 5.551 1.00 52.04 C ATOM 281 CG HIS A 24 0.287 2.197 4.636 1.00 52.21 C ATOM 282 ND1 HIS A 24 1.126 3.194 5.087 1.00 14.14 N ATOM 283 CD2 HIS A 24 0.409 2.186 3.288 1.00 41.41 C ATOM 284 CE1 HIS A 24 1.726 3.761 4.057 1.00 45.34 C ATOM 285 NE2 HIS A 24 1.309 3.168 2.953 1.00 63.22 N ATOM 0 H HIS A 24 0.240 -1.362 4.673 1.00 42.02 H new ATOM 0 HA HIS A 24 0.989 0.504 6.789 1.00 11.33 H new ATOM 0 HB2 HIS A 24 -1.424 1.002 5.008 1.00 52.04 H new ATOM 0 HB3 HIS A 24 -0.908 1.972 6.373 1.00 52.04 H new ATOM 0 HD2 HIS A 24 -0.105 1.528 2.603 1.00 41.41 H new ATOM 0 HE1 HIS A 24 2.437 4.572 4.108 1.00 45.34 H new ATOM 0 HE2 HIS A 24 1.607 3.401 2.006 1.00 63.22 H new ATOM 293 N PHE A 25 -1.531 -0.089 7.805 1.00 34.15 N ATOM 294 CA PHE A 25 -2.488 -0.807 8.639 1.00 33.50 C ATOM 295 C PHE A 25 -3.918 -0.386 8.312 1.00 31.50 C ATOM 296 O PHE A 25 -4.832 -1.211 8.300 1.00 30.24 O ATOM 297 CB PHE A 25 -2.197 -0.556 10.120 1.00 44.02 C ATOM 298 CG PHE A 25 -0.890 0.144 10.363 1.00 31.10 C ATOM 299 CD1 PHE A 25 0.286 -0.578 10.481 1.00 24.42 C ATOM 300 CD2 PHE A 25 -0.838 1.524 10.473 1.00 53.12 C ATOM 301 CE1 PHE A 25 1.490 0.063 10.706 1.00 53.22 C ATOM 302 CE2 PHE A 25 0.362 2.171 10.697 1.00 42.40 C ATOM 303 CZ PHE A 25 1.528 1.440 10.813 1.00 71.25 C ATOM 0 H PHE A 25 -1.514 0.920 7.955 1.00 34.15 H new ATOM 0 HA PHE A 25 -2.384 -1.872 8.431 1.00 33.50 H new ATOM 0 HB2 PHE A 25 -3.004 0.041 10.545 1.00 44.02 H new ATOM 0 HB3 PHE A 25 -2.193 -1.509 10.648 1.00 44.02 H new ATOM 0 HD1 PHE A 25 0.262 -1.654 10.396 1.00 24.42 H new ATOM 0 HD2 PHE A 25 -1.746 2.101 10.383 1.00 53.12 H new ATOM 0 HE1 PHE A 25 2.400 -0.512 10.798 1.00 53.22 H new ATOM 0 HE2 PHE A 25 0.388 3.247 10.781 1.00 42.40 H new ATOM 0 HZ PHE A 25 2.467 1.944 10.987 1.00 71.25 H new ATOM 313 N ARG A 26 -4.103 0.903 8.048 1.00 71.24 N ATOM 314 CA ARG A 26 -5.421 1.435 7.722 1.00 20.53 C ATOM 315 C ARG A 26 -5.838 1.028 6.312 1.00 51.52 C ATOM 316 O ARG A 26 -6.884 0.409 6.118 1.00 63.45 O ATOM 317 CB ARG A 26 -5.424 2.959 7.848 1.00 54.24 C ATOM 318 CG ARG A 26 -6.216 3.470 9.040 1.00 4.45 C ATOM 319 CD ARG A 26 -7.006 4.722 8.690 1.00 62.50 C ATOM 320 NE ARG A 26 -8.036 5.014 9.683 1.00 52.24 N ATOM 321 CZ ARG A 26 -7.773 5.458 10.907 1.00 44.14 C ATOM 322 NH1 ARG A 26 -6.518 5.660 11.286 1.00 35.14 N ATOM 323 NH2 ARG A 26 -8.765 5.702 11.753 1.00 22.43 N ATOM 0 H ARG A 26 -3.357 1.599 8.053 1.00 71.24 H new ATOM 0 HA ARG A 26 -6.139 1.018 8.428 1.00 20.53 H new ATOM 0 HB2 ARG A 26 -4.395 3.310 7.928 1.00 54.24 H new ATOM 0 HB3 ARG A 26 -5.838 3.390 6.936 1.00 54.24 H new ATOM 0 HG2 ARG A 26 -6.898 2.693 9.385 1.00 4.45 H new ATOM 0 HG3 ARG A 26 -5.536 3.686 9.864 1.00 4.45 H new ATOM 0 HD2 ARG A 26 -6.326 5.570 8.613 1.00 62.50 H new ATOM 0 HD3 ARG A 26 -7.471 4.596 7.712 1.00 62.50 H new ATOM 0 HE ARG A 26 -9.011 4.869 9.422 1.00 52.24 H new ATOM 0 HH11 ARG A 26 -5.753 5.474 10.637 1.00 35.14 H new ATOM 0 HH12 ARG A 26 -6.318 6.001 12.226 1.00 35.14 H new ATOM 0 HH21 ARG A 26 -9.731 5.549 11.464 1.00 22.43 H new ATOM 0 HH22 ARG A 26 -8.562 6.043 12.693 1.00 22.43 H new ATOM 337 N TRP A 27 -5.014 1.382 5.332 1.00 13.52 N ATOM 338 CA TRP A 27 -5.298 1.055 3.939 1.00 11.44 C ATOM 339 C TRP A 27 -4.817 -0.351 3.602 1.00 60.43 C ATOM 340 O TRP A 27 -5.621 -1.257 3.382 1.00 2.52 O ATOM 341 CB TRP A 27 -4.633 2.072 3.010 1.00 74.13 C ATOM 342 CG TRP A 27 -4.892 3.495 3.403 1.00 34.21 C ATOM 343 CD1 TRP A 27 -6.110 4.084 3.594 1.00 63.15 C ATOM 344 CD2 TRP A 27 -3.911 4.507 3.652 1.00 11.21 C ATOM 345 NE1 TRP A 27 -5.944 5.402 3.946 1.00 72.31 N ATOM 346 CE2 TRP A 27 -4.605 5.686 3.990 1.00 61.24 C ATOM 347 CE3 TRP A 27 -2.514 4.532 3.625 1.00 12.40 C ATOM 348 CZ2 TRP A 27 -3.948 6.874 4.296 1.00 44.44 C ATOM 349 CZ3 TRP A 27 -1.863 5.713 3.929 1.00 73.04 C ATOM 350 CH2 TRP A 27 -2.580 6.871 4.261 1.00 24.51 C ATOM 0 H TRP A 27 -4.144 1.895 5.476 1.00 13.52 H new ATOM 0 HA TRP A 27 -6.378 1.093 3.795 1.00 11.44 H new ATOM 0 HB2 TRP A 27 -3.557 1.895 3.000 1.00 74.13 H new ATOM 0 HB3 TRP A 27 -4.991 1.913 1.993 1.00 74.13 H new ATOM 0 HD1 TRP A 27 -7.063 3.587 3.484 1.00 63.15 H new ATOM 0 HE1 TRP A 27 -6.696 6.062 4.143 1.00 72.31 H new ATOM 0 HE3 TRP A 27 -1.953 3.645 3.371 1.00 12.40 H new ATOM 0 HZ2 TRP A 27 -4.499 7.767 4.552 1.00 44.44 H new ATOM 0 HZ3 TRP A 27 -0.784 5.744 3.910 1.00 73.04 H new ATOM 0 HH2 TRP A 27 -2.042 7.778 4.494 1.00 24.51 H new ATOM 361 N GLY A 28 -3.500 -0.528 3.562 1.00 23.50 N ATOM 362 CA GLY A 28 -2.935 -1.829 3.250 1.00 10.54 C ATOM 363 C GLY A 28 -2.511 -1.944 1.800 1.00 51.24 C ATOM 364 O GLY A 28 -2.781 -2.950 1.144 1.00 33.43 O ATOM 0 H GLY A 28 -2.814 0.206 3.740 1.00 23.50 H new ATOM 0 HA2 GLY A 28 -2.074 -2.011 3.893 1.00 10.54 H new ATOM 0 HA3 GLY A 28 -3.669 -2.603 3.473 1.00 10.54 H new ATOM 368 N VAL A 29 -1.846 -0.909 1.295 1.00 20.40 N ATOM 369 CA VAL A 29 -1.384 -0.898 -0.088 1.00 34.41 C ATOM 370 C VAL A 29 -0.107 -0.080 -0.234 1.00 42.54 C ATOM 371 O VAL A 29 -0.004 1.029 0.290 1.00 55.41 O ATOM 372 CB VAL A 29 -2.458 -0.328 -1.034 1.00 10.15 C ATOM 373 CG1 VAL A 29 -3.655 -1.263 -1.109 1.00 31.33 C ATOM 374 CG2 VAL A 29 -2.883 1.060 -0.580 1.00 14.41 C ATOM 0 H VAL A 29 -1.615 -0.067 1.823 1.00 20.40 H new ATOM 0 HA VAL A 29 -1.182 -1.933 -0.363 1.00 34.41 H new ATOM 0 HB VAL A 29 -2.030 -0.244 -2.033 1.00 10.15 H new ATOM 0 HG11 VAL A 29 -4.403 -0.843 -1.782 1.00 31.33 H new ATOM 0 HG12 VAL A 29 -3.334 -2.235 -1.484 1.00 31.33 H new ATOM 0 HG13 VAL A 29 -4.087 -1.382 -0.115 1.00 31.33 H new ATOM 0 HG21 VAL A 29 -3.642 1.448 -1.259 1.00 14.41 H new ATOM 0 HG22 VAL A 29 -3.293 1.003 0.428 1.00 14.41 H new ATOM 0 HG23 VAL A 29 -2.019 1.724 -0.584 1.00 14.41 H new