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 34:sc= 0.917 USER MOD Single : A 9 THR OG1 : rot -66:sc= 0.285 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.727 USER MOD Single : A 16 THR OG1 : rot 21:sc= 1.23 USER MOD Single : A 18 SER OG : rot 179:sc= 1.27 USER MOD Single : A 24 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.555 0.029 -0.804 1.00 12.44 N ATOM 2 CA CYS A 1 2.810 -0.454 -1.365 1.00 62.04 C ATOM 3 C CYS A 1 2.613 -1.797 -2.062 1.00 72.31 C ATOM 4 O CYS A 1 3.312 -2.119 -3.022 1.00 34.40 O ATOM 5 CB CYS A 1 3.867 -0.587 -0.267 1.00 70.11 C ATOM 6 SG CYS A 1 5.049 0.798 -0.200 1.00 75.24 S ATOM 0 HA CYS A 1 3.152 0.272 -2.103 1.00 62.04 H new ATOM 0 HB2 CYS A 1 3.365 -0.669 0.697 1.00 70.11 H new ATOM 0 HB3 CYS A 1 4.419 -1.515 -0.419 1.00 70.11 H new ATOM 11 N GLY A 2 1.655 -2.578 -1.571 1.00 13.52 N ATOM 12 CA GLY A 2 1.382 -3.876 -2.158 1.00 30.42 C ATOM 13 C GLY A 2 2.589 -4.793 -2.125 1.00 1.45 C ATOM 14 O GLY A 2 2.899 -5.457 -3.113 1.00 12.11 O ATOM 0 H GLY A 2 1.063 -2.334 -0.777 1.00 13.52 H new ATOM 0 HA2 GLY A 2 0.557 -4.347 -1.623 1.00 30.42 H new ATOM 0 HA3 GLY A 2 1.058 -3.744 -3.190 1.00 30.42 H new ATOM 18 N GLU A 3 3.273 -4.827 -0.985 1.00 50.00 N ATOM 19 CA GLU A 3 4.455 -5.667 -0.829 1.00 74.01 C ATOM 20 C GLU A 3 4.366 -6.500 0.446 1.00 14.04 C ATOM 21 O GLU A 3 3.358 -6.468 1.154 1.00 4.33 O ATOM 22 CB GLU A 3 5.719 -4.806 -0.802 1.00 65.51 C ATOM 23 CG GLU A 3 6.688 -5.112 -1.932 1.00 61.41 C ATOM 24 CD GLU A 3 6.048 -4.983 -3.300 1.00 73.25 C ATOM 25 OE1 GLU A 3 5.468 -3.915 -3.586 1.00 75.22 O ATOM 26 OE2 GLU A 3 6.127 -5.951 -4.086 1.00 24.12 O ATOM 0 H GLU A 3 3.029 -4.283 -0.157 1.00 50.00 H new ATOM 0 HA GLU A 3 4.503 -6.344 -1.682 1.00 74.01 H new ATOM 0 HB2 GLU A 3 5.434 -3.755 -0.854 1.00 65.51 H new ATOM 0 HB3 GLU A 3 6.228 -4.952 0.151 1.00 65.51 H new ATOM 0 HG2 GLU A 3 7.540 -4.435 -1.868 1.00 61.41 H new ATOM 0 HG3 GLU A 3 7.075 -6.124 -1.810 1.00 61.41 H new ATOM 33 N THR A 4 5.427 -7.247 0.734 1.00 62.03 N ATOM 34 CA THR A 4 5.469 -8.090 1.922 1.00 65.02 C ATOM 35 C THR A 4 6.886 -8.187 2.477 1.00 12.43 C ATOM 36 O THR A 4 7.849 -8.338 1.726 1.00 65.22 O ATOM 37 CB THR A 4 4.950 -9.509 1.623 1.00 53.13 C ATOM 38 OG1 THR A 4 5.227 -10.375 2.729 1.00 73.35 O ATOM 39 CG2 THR A 4 5.593 -10.066 0.362 1.00 73.13 C ATOM 0 H THR A 4 6.269 -7.285 0.160 1.00 62.03 H new ATOM 0 HA THR A 4 4.821 -7.623 2.664 1.00 65.02 H new ATOM 0 HB THR A 4 3.873 -9.453 1.467 1.00 53.13 H new ATOM 0 HG1 THR A 4 5.173 -9.866 3.565 1.00 73.35 H new ATOM 0 HG21 THR A 4 5.211 -11.069 0.171 1.00 73.13 H new ATOM 0 HG22 THR A 4 5.355 -9.420 -0.483 1.00 73.13 H new ATOM 0 HG23 THR A 4 6.674 -10.109 0.493 1.00 73.13 H new ATOM 47 N CYS A 5 7.006 -8.099 3.798 1.00 53.33 N ATOM 48 CA CYS A 5 8.305 -8.176 4.455 1.00 73.51 C ATOM 49 C CYS A 5 8.298 -9.240 5.549 1.00 30.20 C ATOM 50 O CYS A 5 8.143 -8.930 6.730 1.00 32.44 O ATOM 51 CB CYS A 5 8.680 -6.818 5.051 1.00 22.41 C ATOM 52 SG CYS A 5 7.256 -5.841 5.630 1.00 31.22 S ATOM 0 H CYS A 5 6.219 -7.974 4.434 1.00 53.33 H new ATOM 0 HA CYS A 5 9.047 -8.454 3.707 1.00 73.51 H new ATOM 0 HB2 CYS A 5 9.362 -6.976 5.886 1.00 22.41 H new ATOM 0 HB3 CYS A 5 9.222 -6.241 4.301 1.00 22.41 H new ATOM 57 N VAL A 6 8.468 -10.496 5.147 1.00 13.20 N ATOM 58 CA VAL A 6 8.483 -11.606 6.092 1.00 12.23 C ATOM 59 C VAL A 6 9.632 -11.467 7.085 1.00 54.22 C ATOM 60 O VAL A 6 9.627 -12.089 8.146 1.00 4.33 O ATOM 61 CB VAL A 6 8.606 -12.959 5.367 1.00 23.00 C ATOM 62 CG1 VAL A 6 8.481 -14.108 6.356 1.00 63.24 C ATOM 63 CG2 VAL A 6 7.559 -13.072 4.270 1.00 71.53 C ATOM 0 H VAL A 6 8.597 -10.770 4.173 1.00 13.20 H new ATOM 0 HA VAL A 6 7.536 -11.576 6.630 1.00 12.23 H new ATOM 0 HB VAL A 6 9.591 -13.016 4.904 1.00 23.00 H new ATOM 0 HG11 VAL A 6 8.570 -15.056 5.826 1.00 63.24 H new ATOM 0 HG12 VAL A 6 9.272 -14.034 7.102 1.00 63.24 H new ATOM 0 HG13 VAL A 6 7.511 -14.059 6.850 1.00 63.24 H new ATOM 0 HG21 VAL A 6 7.660 -14.034 3.768 1.00 71.53 H new ATOM 0 HG22 VAL A 6 6.564 -12.994 4.708 1.00 71.53 H new ATOM 0 HG23 VAL A 6 7.701 -12.269 3.547 1.00 71.53 H new ATOM 73 N GLY A 7 10.616 -10.645 6.732 1.00 74.23 N ATOM 74 CA GLY A 7 11.758 -10.439 7.603 1.00 50.34 C ATOM 75 C GLY A 7 11.727 -9.087 8.288 1.00 25.12 C ATOM 76 O GLY A 7 12.628 -8.753 9.057 1.00 13.12 O ATOM 0 H GLY A 7 10.642 -10.119 5.859 1.00 74.23 H new ATOM 0 HA2 GLY A 7 11.782 -11.225 8.358 1.00 50.34 H new ATOM 0 HA3 GLY A 7 12.676 -10.527 7.021 1.00 50.34 H new ATOM 80 N GLY A 8 10.689 -8.306 8.008 1.00 75.12 N ATOM 81 CA GLY A 8 10.565 -6.992 8.610 1.00 51.50 C ATOM 82 C GLY A 8 11.520 -5.983 8.002 1.00 32.33 C ATOM 83 O GLY A 8 12.087 -5.149 8.709 1.00 61.14 O ATOM 0 H GLY A 8 9.931 -8.560 7.374 1.00 75.12 H new ATOM 0 HA2 GLY A 8 9.542 -6.636 8.491 1.00 51.50 H new ATOM 0 HA3 GLY A 8 10.754 -7.067 9.681 1.00 51.50 H new ATOM 87 N THR A 9 11.700 -6.059 6.687 1.00 25.43 N ATOM 88 CA THR A 9 12.595 -5.149 5.985 1.00 45.42 C ATOM 89 C THR A 9 11.853 -4.375 4.901 1.00 0.03 C ATOM 90 O THR A 9 11.864 -4.760 3.732 1.00 54.44 O ATOM 91 CB THR A 9 13.775 -5.904 5.344 1.00 42.53 C ATOM 92 OG1 THR A 9 14.436 -5.062 4.392 1.00 3.03 O ATOM 93 CG2 THR A 9 13.296 -7.174 4.658 1.00 61.11 C ATOM 0 H THR A 9 11.237 -6.742 6.087 1.00 25.43 H new ATOM 0 HA THR A 9 12.981 -4.450 6.727 1.00 45.42 H new ATOM 0 HB THR A 9 14.474 -6.178 6.134 1.00 42.53 H new ATOM 0 HG1 THR A 9 13.831 -4.876 3.644 1.00 3.03 H new ATOM 0 HG21 THR A 9 14.147 -7.690 4.213 1.00 61.11 H new ATOM 0 HG22 THR A 9 12.819 -7.825 5.390 1.00 61.11 H new ATOM 0 HG23 THR A 9 12.578 -6.918 3.878 1.00 61.11 H new ATOM 101 N CYS A 10 11.209 -3.282 5.297 1.00 3.00 N ATOM 102 CA CYS A 10 10.461 -2.453 4.360 1.00 41.02 C ATOM 103 C CYS A 10 10.731 -0.972 4.608 1.00 11.25 C ATOM 104 O CYS A 10 9.846 -0.233 5.038 1.00 41.10 O ATOM 105 CB CYS A 10 8.962 -2.737 4.479 1.00 5.23 C ATOM 106 SG CYS A 10 8.311 -3.847 3.190 1.00 30.25 S ATOM 0 H CYS A 10 11.190 -2.950 6.261 1.00 3.00 H new ATOM 0 HA CYS A 10 10.792 -2.700 3.351 1.00 41.02 H new ATOM 0 HB2 CYS A 10 8.763 -3.177 5.456 1.00 5.23 H new ATOM 0 HB3 CYS A 10 8.420 -1.792 4.438 1.00 5.23 H new ATOM 111 N ASN A 11 11.960 -0.546 4.335 1.00 53.33 N ATOM 112 CA ASN A 11 12.347 0.847 4.529 1.00 72.02 C ATOM 113 C ASN A 11 12.113 1.659 3.258 1.00 23.42 C ATOM 114 O ASN A 11 13.007 1.794 2.421 1.00 14.43 O ATOM 115 CB ASN A 11 13.817 0.937 4.942 1.00 63.54 C ATOM 116 CG ASN A 11 14.034 0.561 6.395 1.00 52.21 C ATOM 117 OD1 ASN A 11 14.146 1.428 7.262 1.00 53.45 O ATOM 118 ND2 ASN A 11 14.094 -0.737 6.668 1.00 70.01 N ATOM 0 H ASN A 11 12.705 -1.145 3.979 1.00 53.33 H new ATOM 0 HA ASN A 11 11.727 1.263 5.324 1.00 72.02 H new ATOM 0 HB2 ASN A 11 14.411 0.280 4.307 1.00 63.54 H new ATOM 0 HB3 ASN A 11 14.177 1.952 4.775 1.00 63.54 H new ATOM 0 HD21 ASN A 11 14.238 -1.050 7.628 1.00 70.01 H new ATOM 0 HD22 ASN A 11 13.996 -1.421 5.918 1.00 70.01 H new ATOM 125 N THR A 12 10.906 2.198 3.120 1.00 31.32 N ATOM 126 CA THR A 12 10.554 2.995 1.952 1.00 10.44 C ATOM 127 C THR A 12 10.117 4.399 2.357 1.00 60.25 C ATOM 128 O THR A 12 9.589 4.621 3.446 1.00 33.12 O ATOM 129 CB THR A 12 9.426 2.333 1.139 1.00 40.22 C ATOM 130 OG1 THR A 12 8.869 1.239 1.875 1.00 73.41 O ATOM 131 CG2 THR A 12 9.946 1.837 -0.202 1.00 75.11 C ATOM 0 H THR A 12 10.155 2.097 3.803 1.00 31.32 H new ATOM 0 HA THR A 12 11.448 3.060 1.332 1.00 10.44 H new ATOM 0 HB THR A 12 8.652 3.079 0.957 1.00 40.22 H new ATOM 0 HG1 THR A 12 8.267 0.728 1.295 1.00 73.41 H new ATOM 0 HG21 THR A 12 9.132 1.373 -0.759 1.00 75.11 H new ATOM 0 HG22 THR A 12 10.343 2.677 -0.772 1.00 75.11 H new ATOM 0 HG23 THR A 12 10.736 1.105 -0.037 1.00 75.11 H new ATOM 139 N PRO A 13 10.341 5.370 1.459 1.00 14.43 N ATOM 140 CA PRO A 13 9.976 6.770 1.700 1.00 31.43 C ATOM 141 C PRO A 13 8.466 6.983 1.701 1.00 1.23 C ATOM 142 O PRO A 13 7.863 7.226 0.657 1.00 40.41 O ATOM 143 CB PRO A 13 10.620 7.511 0.526 1.00 1.34 C ATOM 144 CG PRO A 13 10.728 6.491 -0.553 1.00 70.53 C ATOM 145 CD PRO A 13 10.966 5.178 0.140 1.00 22.22 C ATOM 0 HA PRO A 13 10.312 7.117 2.677 1.00 31.43 H new ATOM 0 HB2 PRO A 13 10.011 8.358 0.210 1.00 1.34 H new ATOM 0 HB3 PRO A 13 11.599 7.906 0.797 1.00 1.34 H new ATOM 0 HG2 PRO A 13 9.817 6.457 -1.151 1.00 70.53 H new ATOM 0 HG3 PRO A 13 11.547 6.727 -1.233 1.00 70.53 H new ATOM 0 HD2 PRO A 13 10.512 4.349 -0.403 1.00 22.22 H new ATOM 0 HD3 PRO A 13 12.030 4.957 0.228 1.00 22.22 H new ATOM 153 N GLY A 14 7.861 6.891 2.882 1.00 55.25 N ATOM 154 CA GLY A 14 6.426 7.077 2.996 1.00 51.43 C ATOM 155 C GLY A 14 5.681 5.766 3.143 1.00 72.43 C ATOM 156 O GLY A 14 4.450 5.737 3.126 1.00 72.20 O ATOM 0 H GLY A 14 8.339 6.691 3.761 1.00 55.25 H new ATOM 0 HA2 GLY A 14 6.212 7.711 3.856 1.00 51.43 H new ATOM 0 HA3 GLY A 14 6.060 7.602 2.114 1.00 51.43 H new ATOM 160 N CYS A 15 6.427 4.676 3.285 1.00 24.35 N ATOM 161 CA CYS A 15 5.831 3.354 3.434 1.00 60.33 C ATOM 162 C CYS A 15 6.397 2.636 4.655 1.00 30.54 C ATOM 163 O CYS A 15 7.562 2.817 5.013 1.00 74.44 O ATOM 164 CB CYS A 15 6.077 2.516 2.177 1.00 50.50 C ATOM 165 SG CYS A 15 4.556 1.921 1.371 1.00 72.12 S ATOM 0 H CYS A 15 7.447 4.682 3.300 1.00 24.35 H new ATOM 0 HA CYS A 15 4.758 3.481 3.574 1.00 60.33 H new ATOM 0 HB2 CYS A 15 6.645 3.111 1.462 1.00 50.50 H new ATOM 0 HB3 CYS A 15 6.695 1.658 2.441 1.00 50.50 H new ATOM 170 N THR A 16 5.564 1.819 5.293 1.00 23.34 N ATOM 171 CA THR A 16 5.980 1.074 6.475 1.00 60.30 C ATOM 172 C THR A 16 5.826 -0.428 6.261 1.00 54.40 C ATOM 173 O THR A 16 5.390 -0.872 5.198 1.00 24.12 O ATOM 174 CB THR A 16 5.168 1.490 7.716 1.00 2.11 C ATOM 175 OG1 THR A 16 3.769 1.479 7.412 1.00 32.25 O ATOM 176 CG2 THR A 16 5.578 2.876 8.191 1.00 61.11 C ATOM 0 H THR A 16 4.597 1.657 5.011 1.00 23.34 H new ATOM 0 HA THR A 16 7.031 1.309 6.642 1.00 60.30 H new ATOM 0 HB THR A 16 5.372 0.775 8.513 1.00 2.11 H new ATOM 0 HG1 THR A 16 3.609 0.915 6.627 1.00 32.25 H new ATOM 0 HG21 THR A 16 4.991 3.148 9.068 1.00 61.11 H new ATOM 0 HG22 THR A 16 6.637 2.874 8.449 1.00 61.11 H new ATOM 0 HG23 THR A 16 5.400 3.600 7.396 1.00 61.11 H new ATOM 184 N CYS A 17 6.184 -1.205 7.277 1.00 30.40 N ATOM 185 CA CYS A 17 6.085 -2.658 7.201 1.00 41.12 C ATOM 186 C CYS A 17 4.875 -3.162 7.981 1.00 32.44 C ATOM 187 O CYS A 17 4.402 -2.504 8.907 1.00 12.34 O ATOM 188 CB CYS A 17 7.361 -3.306 7.742 1.00 40.11 C ATOM 189 SG CYS A 17 7.506 -5.084 7.373 1.00 42.15 S ATOM 0 H CYS A 17 6.546 -0.853 8.163 1.00 30.40 H new ATOM 0 HA CYS A 17 5.961 -2.935 6.154 1.00 41.12 H new ATOM 0 HB2 CYS A 17 8.224 -2.788 7.324 1.00 40.11 H new ATOM 0 HB3 CYS A 17 7.397 -3.166 8.822 1.00 40.11 H new ATOM 194 N SER A 18 4.379 -4.335 7.600 1.00 30.45 N ATOM 195 CA SER A 18 3.222 -4.927 8.262 1.00 71.23 C ATOM 196 C SER A 18 3.282 -6.451 8.201 1.00 12.51 C ATOM 197 O SER A 18 2.347 -7.101 7.734 1.00 31.11 O ATOM 198 CB SER A 18 1.928 -4.430 7.614 1.00 61.21 C ATOM 199 OG SER A 18 1.747 -3.042 7.836 1.00 31.53 O ATOM 0 H SER A 18 4.760 -4.894 6.837 1.00 30.45 H new ATOM 0 HA SER A 18 3.237 -4.622 9.308 1.00 71.23 H new ATOM 0 HB2 SER A 18 1.954 -4.630 6.543 1.00 61.21 H new ATOM 0 HB3 SER A 18 1.079 -4.980 8.020 1.00 61.21 H new ATOM 0 HG SER A 18 0.925 -2.745 7.394 1.00 31.53 H new ATOM 205 N TRP A 19 4.388 -7.012 8.676 1.00 14.23 N ATOM 206 CA TRP A 19 4.571 -8.459 8.676 1.00 14.15 C ATOM 207 C TRP A 19 3.252 -9.174 8.950 1.00 63.30 C ATOM 208 O TRP A 19 2.462 -8.766 9.801 1.00 10.11 O ATOM 209 CB TRP A 19 5.611 -8.862 9.723 1.00 15.12 C ATOM 210 CG TRP A 19 5.997 -10.308 9.650 1.00 24.01 C ATOM 211 CD1 TRP A 19 7.119 -10.828 9.069 1.00 33.14 C ATOM 212 CD2 TRP A 19 5.262 -11.419 10.174 1.00 23.32 C ATOM 213 NE1 TRP A 19 7.125 -12.196 9.201 1.00 40.10 N ATOM 214 CE2 TRP A 19 5.998 -12.583 9.876 1.00 74.12 C ATOM 215 CE3 TRP A 19 4.056 -11.544 10.868 1.00 31.42 C ATOM 216 CZ2 TRP A 19 5.564 -13.853 10.247 1.00 53.01 C ATOM 217 CZ3 TRP A 19 3.627 -12.805 11.236 1.00 75.44 C ATOM 218 CH2 TRP A 19 4.379 -13.946 10.925 1.00 30.03 C ATOM 0 H TRP A 19 5.171 -6.488 9.066 1.00 14.23 H new ATOM 0 HA TRP A 19 4.926 -8.756 7.689 1.00 14.15 H new ATOM 0 HB2 TRP A 19 6.503 -8.248 9.594 1.00 15.12 H new ATOM 0 HB3 TRP A 19 5.218 -8.648 10.717 1.00 15.12 H new ATOM 0 HD1 TRP A 19 7.888 -10.249 8.578 1.00 33.14 H new ATOM 0 HE1 TRP A 19 7.851 -12.822 8.853 1.00 40.10 H new ATOM 0 HE3 TRP A 19 3.469 -10.671 11.113 1.00 31.42 H new ATOM 0 HZ2 TRP A 19 6.142 -14.733 10.008 1.00 53.01 H new ATOM 0 HZ3 TRP A 19 2.696 -12.913 11.773 1.00 75.44 H new ATOM 0 HH2 TRP A 19 4.016 -14.918 11.226 1.00 30.03 H new ATOM 229 N PRO A 20 3.007 -10.268 8.213 1.00 40.21 N ATOM 230 CA PRO A 20 3.940 -10.763 7.196 1.00 1.15 C ATOM 231 C PRO A 20 4.017 -9.843 5.983 1.00 4.31 C ATOM 232 O PRO A 20 5.089 -9.643 5.410 1.00 14.43 O ATOM 233 CB PRO A 20 3.349 -12.119 6.803 1.00 53.35 C ATOM 234 CG PRO A 20 1.896 -12.003 7.113 1.00 41.14 C ATOM 235 CD PRO A 20 1.800 -11.105 8.315 1.00 53.44 C ATOM 0 HA PRO A 20 4.961 -10.821 7.573 1.00 1.15 H new ATOM 0 HB2 PRO A 20 3.513 -12.331 5.746 1.00 53.35 H new ATOM 0 HB3 PRO A 20 3.810 -12.930 7.366 1.00 53.35 H new ATOM 0 HG2 PRO A 20 1.349 -11.584 6.268 1.00 41.14 H new ATOM 0 HG3 PRO A 20 1.462 -12.981 7.321 1.00 41.14 H new ATOM 0 HD2 PRO A 20 0.891 -10.504 8.296 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.784 -11.676 9.243 1.00 53.44 H new ATOM 243 N VAL A 21 2.875 -9.284 5.596 1.00 70.11 N ATOM 244 CA VAL A 21 2.814 -8.383 4.451 1.00 32.31 C ATOM 245 C VAL A 21 3.550 -7.080 4.738 1.00 45.34 C ATOM 246 O VAL A 21 4.274 -6.967 5.728 1.00 62.25 O ATOM 247 CB VAL A 21 1.357 -8.063 4.066 1.00 63.21 C ATOM 248 CG1 VAL A 21 0.554 -9.344 3.904 1.00 72.54 C ATOM 249 CG2 VAL A 21 0.720 -7.152 5.104 1.00 31.43 C ATOM 0 H VAL A 21 1.979 -9.439 6.059 1.00 70.11 H new ATOM 0 HA VAL A 21 3.298 -8.895 3.619 1.00 32.31 H new ATOM 0 HB VAL A 21 1.358 -7.540 3.109 1.00 63.21 H new ATOM 0 HG11 VAL A 21 -0.472 -9.098 3.632 1.00 72.54 H new ATOM 0 HG12 VAL A 21 1.000 -9.956 3.120 1.00 72.54 H new ATOM 0 HG13 VAL A 21 0.558 -9.897 4.843 1.00 72.54 H new ATOM 0 HG21 VAL A 21 -0.309 -6.936 4.816 1.00 31.43 H new ATOM 0 HG22 VAL A 21 0.729 -7.646 6.076 1.00 31.43 H new ATOM 0 HG23 VAL A 21 1.283 -6.220 5.165 1.00 31.43 H new ATOM 259 N CYS A 22 3.361 -6.095 3.865 1.00 22.51 N ATOM 260 CA CYS A 22 4.007 -4.798 4.023 1.00 21.11 C ATOM 261 C CYS A 22 3.092 -3.673 3.547 1.00 21.42 C ATOM 262 O CYS A 22 2.079 -3.918 2.893 1.00 45.44 O ATOM 263 CB CYS A 22 5.324 -4.763 3.245 1.00 1.52 C ATOM 264 SG CYS A 22 6.810 -4.831 4.296 1.00 24.12 S ATOM 0 H CYS A 22 2.765 -6.171 3.041 1.00 22.51 H new ATOM 0 HA CYS A 22 4.215 -4.650 5.083 1.00 21.11 H new ATOM 0 HB2 CYS A 22 5.345 -5.602 2.549 1.00 1.52 H new ATOM 0 HB3 CYS A 22 5.356 -3.852 2.647 1.00 1.52 H new ATOM 269 N GLY A 23 3.457 -2.439 3.881 1.00 21.35 N ATOM 270 CA GLY A 23 2.659 -1.295 3.480 1.00 22.34 C ATOM 271 C GLY A 23 2.303 -0.398 4.649 1.00 31.53 C ATOM 272 O GLY A 23 3.120 0.409 5.094 1.00 61.43 O ATOM 0 H GLY A 23 4.291 -2.211 4.422 1.00 21.35 H new ATOM 0 HA2 GLY A 23 3.207 -0.717 2.736 1.00 22.34 H new ATOM 0 HA3 GLY A 23 1.744 -1.644 3.002 1.00 22.34 H new ATOM 276 N HIS A 24 1.079 -0.538 5.148 1.00 12.44 N ATOM 277 CA HIS A 24 0.615 0.268 6.273 1.00 64.14 C ATOM 278 C HIS A 24 -0.259 -0.560 7.210 1.00 1.50 C ATOM 279 O HIS A 24 -0.393 -1.772 7.042 1.00 50.22 O ATOM 280 CB HIS A 24 -0.164 1.483 5.770 1.00 40.34 C ATOM 281 CG HIS A 24 0.625 2.362 4.849 1.00 65.14 C ATOM 282 ND1 HIS A 24 1.473 3.353 5.297 1.00 62.23 N ATOM 283 CD2 HIS A 24 0.694 2.393 3.497 1.00 12.12 C ATOM 284 CE1 HIS A 24 2.027 3.957 4.261 1.00 64.23 C ATOM 285 NE2 HIS A 24 1.571 3.393 3.157 1.00 65.23 N ATOM 0 H HIS A 24 0.391 -1.201 4.792 1.00 12.44 H new ATOM 0 HA HIS A 24 1.488 0.611 6.828 1.00 64.14 H new ATOM 0 HB2 HIS A 24 -1.060 1.141 5.253 1.00 40.34 H new ATOM 0 HB3 HIS A 24 -0.495 2.072 6.626 1.00 40.34 H new ATOM 0 HD2 HIS A 24 0.159 1.751 2.813 1.00 12.12 H new ATOM 0 HE1 HIS A 24 2.733 4.773 4.309 1.00 64.23 H new ATOM 0 HE2 HIS A 24 1.829 3.658 2.206 1.00 65.23 H new ATOM 293 N PHE A 25 -0.851 0.103 8.198 1.00 51.20 N ATOM 294 CA PHE A 25 -1.711 -0.571 9.163 1.00 31.33 C ATOM 295 C PHE A 25 -3.183 -0.308 8.858 1.00 63.13 C ATOM 296 O PHE A 25 -4.059 -1.070 9.267 1.00 23.13 O ATOM 297 CB PHE A 25 -1.382 -0.106 10.583 1.00 34.25 C ATOM 298 CG PHE A 25 -2.245 -0.740 11.637 1.00 74.23 C ATOM 299 CD1 PHE A 25 -1.938 -1.993 12.142 1.00 65.13 C ATOM 300 CD2 PHE A 25 -3.365 -0.083 12.121 1.00 20.23 C ATOM 301 CE1 PHE A 25 -2.729 -2.579 13.111 1.00 34.22 C ATOM 302 CE2 PHE A 25 -4.160 -0.664 13.091 1.00 33.00 C ATOM 303 CZ PHE A 25 -3.843 -1.914 13.586 1.00 62.03 C ATOM 0 H PHE A 25 -0.751 1.106 8.351 1.00 51.20 H new ATOM 0 HA PHE A 25 -1.529 -1.643 9.087 1.00 31.33 H new ATOM 0 HB2 PHE A 25 -0.337 -0.330 10.797 1.00 34.25 H new ATOM 0 HB3 PHE A 25 -1.493 0.977 10.637 1.00 34.25 H new ATOM 0 HD1 PHE A 25 -1.069 -2.518 11.773 1.00 65.13 H new ATOM 0 HD2 PHE A 25 -3.619 0.894 11.736 1.00 20.23 H new ATOM 0 HE1 PHE A 25 -2.477 -3.556 13.497 1.00 34.22 H new ATOM 0 HE2 PHE A 25 -5.029 -0.141 13.462 1.00 33.00 H new ATOM 0 HZ PHE A 25 -4.464 -2.370 14.342 1.00 62.03 H new ATOM 313 N ARG A 26 -3.446 0.776 8.136 1.00 52.30 N ATOM 314 CA ARG A 26 -4.811 1.142 7.777 1.00 71.23 C ATOM 315 C ARG A 26 -5.141 0.685 6.359 1.00 71.42 C ATOM 316 O ARG A 26 -5.978 -0.196 6.159 1.00 10.31 O ATOM 317 CB ARG A 26 -5.004 2.655 7.894 1.00 32.10 C ATOM 318 CG ARG A 26 -6.458 3.074 8.037 1.00 51.00 C ATOM 319 CD ARG A 26 -6.582 4.557 8.349 1.00 12.12 C ATOM 320 NE ARG A 26 -6.032 4.888 9.661 1.00 41.21 N ATOM 321 CZ ARG A 26 -6.006 6.120 10.157 1.00 4.11 C ATOM 322 NH1 ARG A 26 -6.496 7.132 9.455 1.00 73.02 N ATOM 323 NH2 ARG A 26 -5.488 6.342 11.359 1.00 71.23 N ATOM 0 H ARG A 26 -2.732 1.416 7.788 1.00 52.30 H new ATOM 0 HA ARG A 26 -5.488 0.642 8.469 1.00 71.23 H new ATOM 0 HB2 ARG A 26 -4.443 3.019 8.755 1.00 32.10 H new ATOM 0 HB3 ARG A 26 -4.581 3.136 7.012 1.00 32.10 H new ATOM 0 HG2 ARG A 26 -6.995 2.849 7.116 1.00 51.00 H new ATOM 0 HG3 ARG A 26 -6.929 2.493 8.830 1.00 51.00 H new ATOM 0 HD2 ARG A 26 -6.064 5.133 7.583 1.00 12.12 H new ATOM 0 HD3 ARG A 26 -7.632 4.849 8.312 1.00 12.12 H new ATOM 0 HE ARG A 26 -5.647 4.132 10.227 1.00 41.21 H new ATOM 0 HH11 ARG A 26 -6.895 6.966 8.531 1.00 73.02 H new ATOM 0 HH12 ARG A 26 -6.474 8.077 9.839 1.00 73.02 H new ATOM 0 HH21 ARG A 26 -5.110 5.566 11.902 1.00 71.23 H new ATOM 0 HH22 ARG A 26 -5.468 7.288 11.739 1.00 71.23 H new ATOM 337 N TRP A 27 -4.479 1.289 5.379 1.00 25.41 N ATOM 338 CA TRP A 27 -4.702 0.944 3.980 1.00 70.34 C ATOM 339 C TRP A 27 -3.721 -0.129 3.520 1.00 33.41 C ATOM 340 O TRP A 27 -4.108 -1.269 3.266 1.00 70.24 O ATOM 341 CB TRP A 27 -4.567 2.187 3.099 1.00 64.22 C ATOM 342 CG TRP A 27 -5.317 3.372 3.625 1.00 14.41 C ATOM 343 CD1 TRP A 27 -6.584 3.380 4.136 1.00 71.33 C ATOM 344 CD2 TRP A 27 -4.849 4.724 3.690 1.00 24.44 C ATOM 345 NE1 TRP A 27 -6.931 4.654 4.514 1.00 1.23 N ATOM 346 CE2 TRP A 27 -5.883 5.497 4.252 1.00 32.14 C ATOM 347 CE3 TRP A 27 -3.655 5.355 3.331 1.00 51.22 C ATOM 348 CZ2 TRP A 27 -5.758 6.868 4.461 1.00 75.23 C ATOM 349 CZ3 TRP A 27 -3.533 6.716 3.538 1.00 41.01 C ATOM 350 CH2 TRP A 27 -4.579 7.460 4.099 1.00 11.33 C ATOM 0 H TRP A 27 -3.783 2.020 5.527 1.00 25.41 H new ATOM 0 HA TRP A 27 -5.713 0.549 3.886 1.00 70.34 H new ATOM 0 HB2 TRP A 27 -3.512 2.445 3.007 1.00 64.22 H new ATOM 0 HB3 TRP A 27 -4.927 1.954 2.097 1.00 64.22 H new ATOM 0 HD1 TRP A 27 -7.220 2.512 4.229 1.00 71.33 H new ATOM 0 HE1 TRP A 27 -7.824 4.928 4.923 1.00 1.23 H new ATOM 0 HE3 TRP A 27 -2.842 4.789 2.900 1.00 51.22 H new ATOM 0 HZ2 TRP A 27 -6.563 7.443 4.893 1.00 75.23 H new ATOM 0 HZ3 TRP A 27 -2.615 7.215 3.263 1.00 41.01 H new ATOM 0 HH2 TRP A 27 -4.452 8.522 4.249 1.00 11.33 H new ATOM 361 N GLY A 28 -2.449 0.243 3.416 1.00 20.21 N ATOM 362 CA GLY A 28 -1.433 -0.700 2.987 1.00 21.42 C ATOM 363 C GLY A 28 -1.461 -0.943 1.491 1.00 13.31 C ATOM 364 O GLY A 28 -1.971 -1.964 1.030 1.00 51.12 O ATOM 0 H GLY A 28 -2.104 1.181 3.621 1.00 20.21 H new ATOM 0 HA2 GLY A 28 -0.450 -0.325 3.273 1.00 21.42 H new ATOM 0 HA3 GLY A 28 -1.577 -1.646 3.508 1.00 21.42 H new ATOM 368 N VAL A 29 -0.914 -0.001 0.730 1.00 44.50 N ATOM 369 CA VAL A 29 -0.879 -0.116 -0.723 1.00 63.00 C ATOM 370 C VAL A 29 0.486 0.283 -1.273 1.00 71.14 C ATOM 371 O VAL A 29 0.623 1.310 -1.937 1.00 52.41 O ATOM 372 CB VAL A 29 -1.962 0.759 -1.382 1.00 4.12 C ATOM 373 CG1 VAL A 29 -3.337 0.136 -1.198 1.00 62.54 C ATOM 374 CG2 VAL A 29 -1.926 2.169 -0.812 1.00 10.01 C ATOM 0 H VAL A 29 -0.489 0.851 1.096 1.00 44.50 H new ATOM 0 HA VAL A 29 -1.072 -1.162 -0.962 1.00 63.00 H new ATOM 0 HB VAL A 29 -1.757 0.818 -2.451 1.00 4.12 H new ATOM 0 HG11 VAL A 29 -4.089 0.768 -1.670 1.00 62.54 H new ATOM 0 HG12 VAL A 29 -3.353 -0.852 -1.658 1.00 62.54 H new ATOM 0 HG13 VAL A 29 -3.556 0.045 -0.134 1.00 62.54 H new ATOM 0 HG21 VAL A 29 -2.697 2.774 -1.288 1.00 10.01 H new ATOM 0 HG22 VAL A 29 -2.106 2.132 0.262 1.00 10.01 H new ATOM 0 HG23 VAL A 29 -0.949 2.613 -1.001 1.00 10.01 H new TER 384 VAL A 29