USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 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 41:sc= 1.09 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc=3.01e-05 USER MOD Single : A 16 THR OG1 : rot 25:sc= 1.29 USER MOD Single : A 18 SER OG : rot -166:sc= 0.297 USER MOD Single : A 24 HIS :FLIP no HE2:sc= -0.792 F(o=-1.6,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.357 -0.409 -0.201 1.00 64.10 N ATOM 2 CA CYS A 1 2.395 -0.486 -1.222 1.00 52.35 C ATOM 3 C CYS A 1 2.193 -1.709 -2.112 1.00 54.34 C ATOM 4 O CYS A 1 2.586 -1.713 -3.278 1.00 73.21 O ATOM 5 CB CYS A 1 3.778 -0.538 -0.571 1.00 62.23 C ATOM 6 SG CYS A 1 4.668 1.052 -0.586 1.00 34.44 S ATOM 0 HA CYS A 1 2.327 0.408 -1.842 1.00 52.35 H new ATOM 0 HB2 CYS A 1 3.670 -0.872 0.461 1.00 62.23 H new ATOM 0 HB3 CYS A 1 4.382 -1.285 -1.086 1.00 62.23 H new ATOM 11 N GLY A 2 1.576 -2.746 -1.553 1.00 51.50 N ATOM 12 CA GLY A 2 1.332 -3.960 -2.309 1.00 50.23 C ATOM 13 C GLY A 2 2.510 -4.913 -2.272 1.00 42.30 C ATOM 14 O GLY A 2 2.738 -5.665 -3.219 1.00 13.12 O ATOM 0 H GLY A 2 1.241 -2.767 -0.590 1.00 51.50 H new ATOM 0 HA2 GLY A 2 0.450 -4.462 -1.910 1.00 50.23 H new ATOM 0 HA3 GLY A 2 1.110 -3.701 -3.344 1.00 50.23 H new ATOM 18 N GLU A 3 3.262 -4.879 -1.176 1.00 71.40 N ATOM 19 CA GLU A 3 4.425 -5.746 -1.022 1.00 13.45 C ATOM 20 C GLU A 3 4.343 -6.540 0.279 1.00 13.51 C ATOM 21 O GLU A 3 3.350 -6.465 1.005 1.00 44.03 O ATOM 22 CB GLU A 3 5.712 -4.918 -1.047 1.00 34.33 C ATOM 23 CG GLU A 3 5.841 -4.031 -2.273 1.00 52.21 C ATOM 24 CD GLU A 3 6.150 -4.817 -3.532 1.00 74.14 C ATOM 25 OE1 GLU A 3 5.209 -5.391 -4.120 1.00 21.44 O ATOM 26 OE2 GLU A 3 7.333 -4.858 -3.931 1.00 13.35 O ATOM 0 H GLU A 3 3.087 -4.262 -0.383 1.00 71.40 H new ATOM 0 HA GLU A 3 4.437 -6.448 -1.856 1.00 13.45 H new ATOM 0 HB2 GLU A 3 5.751 -4.296 -0.153 1.00 34.33 H new ATOM 0 HB3 GLU A 3 6.568 -5.591 -1.004 1.00 34.33 H new ATOM 0 HG2 GLU A 3 4.914 -3.476 -2.414 1.00 52.21 H new ATOM 0 HG3 GLU A 3 6.629 -3.297 -2.105 1.00 52.21 H new ATOM 33 N THR A 4 5.394 -7.301 0.568 1.00 14.01 N ATOM 34 CA THR A 4 5.441 -8.110 1.779 1.00 20.32 C ATOM 35 C THR A 4 6.857 -8.181 2.338 1.00 4.12 C ATOM 36 O THR A 4 7.802 -8.518 1.623 1.00 10.54 O ATOM 37 CB THR A 4 4.932 -9.541 1.519 1.00 0.33 C ATOM 38 OG1 THR A 4 5.302 -10.397 2.606 1.00 74.22 O ATOM 39 CG2 THR A 4 5.500 -10.089 0.219 1.00 74.11 C ATOM 0 H THR A 4 6.224 -7.374 -0.020 1.00 14.01 H new ATOM 0 HA THR A 4 4.789 -7.627 2.507 1.00 20.32 H new ATOM 0 HB THR A 4 3.846 -9.508 1.437 1.00 0.33 H new ATOM 0 HG1 THR A 4 5.179 -9.921 3.454 1.00 74.22 H new ATOM 0 HG21 THR A 4 5.127 -11.100 0.057 1.00 74.11 H new ATOM 0 HG22 THR A 4 5.193 -9.451 -0.610 1.00 74.11 H new ATOM 0 HG23 THR A 4 6.588 -10.109 0.277 1.00 74.11 H new ATOM 47 N CYS A 5 6.999 -7.862 3.620 1.00 21.14 N ATOM 48 CA CYS A 5 8.301 -7.889 4.276 1.00 33.54 C ATOM 49 C CYS A 5 8.395 -9.061 5.250 1.00 13.20 C ATOM 50 O CYS A 5 8.566 -8.869 6.454 1.00 63.30 O ATOM 51 CB CYS A 5 8.549 -6.574 5.018 1.00 61.50 C ATOM 52 SG CYS A 5 7.225 -6.115 6.182 1.00 71.53 S ATOM 0 H CYS A 5 6.228 -7.582 4.226 1.00 21.14 H new ATOM 0 HA CYS A 5 9.064 -8.015 3.508 1.00 33.54 H new ATOM 0 HB2 CYS A 5 9.489 -6.650 5.565 1.00 61.50 H new ATOM 0 HB3 CYS A 5 8.669 -5.774 4.287 1.00 61.50 H new ATOM 57 N VAL A 6 8.281 -10.274 4.720 1.00 62.43 N ATOM 58 CA VAL A 6 8.355 -11.477 5.540 1.00 34.25 C ATOM 59 C VAL A 6 9.621 -11.487 6.389 1.00 10.12 C ATOM 60 O VAL A 6 9.657 -12.087 7.463 1.00 71.15 O ATOM 61 CB VAL A 6 8.320 -12.751 4.675 1.00 44.45 C ATOM 62 CG1 VAL A 6 8.271 -13.992 5.552 1.00 73.10 C ATOM 63 CG2 VAL A 6 7.136 -12.714 3.721 1.00 51.03 C ATOM 0 H VAL A 6 8.137 -10.450 3.726 1.00 62.43 H new ATOM 0 HA VAL A 6 7.483 -11.467 6.193 1.00 34.25 H new ATOM 0 HB VAL A 6 9.234 -12.792 4.082 1.00 44.45 H new ATOM 0 HG11 VAL A 6 8.247 -14.882 4.923 1.00 73.10 H new ATOM 0 HG12 VAL A 6 9.155 -14.022 6.189 1.00 73.10 H new ATOM 0 HG13 VAL A 6 7.376 -13.963 6.174 1.00 73.10 H new ATOM 0 HG21 VAL A 6 7.127 -13.622 3.117 1.00 51.03 H new ATOM 0 HG22 VAL A 6 6.210 -12.649 4.293 1.00 51.03 H new ATOM 0 HG23 VAL A 6 7.222 -11.845 3.068 1.00 51.03 H new ATOM 73 N GLY A 7 10.660 -10.817 5.900 1.00 11.52 N ATOM 74 CA GLY A 7 11.915 -10.760 6.627 1.00 71.12 C ATOM 75 C GLY A 7 11.846 -9.844 7.833 1.00 70.33 C ATOM 76 O GLY A 7 12.586 -10.022 8.799 1.00 21.22 O ATOM 0 H GLY A 7 10.655 -10.313 5.013 1.00 11.52 H new ATOM 0 HA2 GLY A 7 12.189 -11.764 6.952 1.00 71.12 H new ATOM 0 HA3 GLY A 7 12.704 -10.416 5.958 1.00 71.12 H new ATOM 80 N GLY A 8 10.955 -8.859 7.776 1.00 73.21 N ATOM 81 CA GLY A 8 10.810 -7.925 8.877 1.00 32.43 C ATOM 82 C GLY A 8 11.496 -6.601 8.608 1.00 11.24 C ATOM 83 O GLY A 8 11.978 -5.943 9.531 1.00 22.44 O ATOM 0 H GLY A 8 10.331 -8.691 6.987 1.00 73.21 H new ATOM 0 HA2 GLY A 8 9.750 -7.750 9.064 1.00 32.43 H new ATOM 0 HA3 GLY A 8 11.225 -8.368 9.782 1.00 32.43 H new ATOM 87 N THR A 9 11.542 -6.207 7.339 1.00 4.15 N ATOM 88 CA THR A 9 12.177 -4.954 6.951 1.00 41.30 C ATOM 89 C THR A 9 11.515 -4.363 5.712 1.00 74.03 C ATOM 90 O THR A 9 11.569 -4.946 4.628 1.00 21.04 O ATOM 91 CB THR A 9 13.680 -5.148 6.673 1.00 53.40 C ATOM 92 OG1 THR A 9 14.230 -3.956 6.100 1.00 13.14 O ATOM 93 CG2 THR A 9 13.909 -6.321 5.732 1.00 10.22 C ATOM 0 H THR A 9 11.147 -6.738 6.563 1.00 4.15 H new ATOM 0 HA THR A 9 12.056 -4.266 7.788 1.00 41.30 H new ATOM 0 HB THR A 9 14.178 -5.359 7.619 1.00 53.40 H new ATOM 0 HG1 THR A 9 15.186 -4.087 5.928 1.00 13.14 H new ATOM 0 HG21 THR A 9 14.977 -6.439 5.550 1.00 10.22 H new ATOM 0 HG22 THR A 9 13.515 -7.232 6.183 1.00 10.22 H new ATOM 0 HG23 THR A 9 13.399 -6.134 4.787 1.00 10.22 H new ATOM 101 N CYS A 10 10.889 -3.202 5.877 1.00 25.21 N ATOM 102 CA CYS A 10 10.216 -2.531 4.772 1.00 61.43 C ATOM 103 C CYS A 10 10.221 -1.018 4.969 1.00 23.34 C ATOM 104 O CYS A 10 9.184 -0.365 4.865 1.00 1.02 O ATOM 105 CB CYS A 10 8.777 -3.035 4.642 1.00 2.05 C ATOM 106 SG CYS A 10 8.229 -3.288 2.924 1.00 45.24 S ATOM 0 H CYS A 10 10.834 -2.706 6.767 1.00 25.21 H new ATOM 0 HA CYS A 10 10.759 -2.762 3.855 1.00 61.43 H new ATOM 0 HB2 CYS A 10 8.683 -3.976 5.184 1.00 2.05 H new ATOM 0 HB3 CYS A 10 8.109 -2.321 5.124 1.00 2.05 H new ATOM 111 N ASN A 11 11.397 -0.468 5.255 1.00 21.40 N ATOM 112 CA ASN A 11 11.538 0.968 5.468 1.00 71.53 C ATOM 113 C ASN A 11 11.633 1.708 4.137 1.00 32.20 C ATOM 114 O ASN A 11 12.725 1.936 3.617 1.00 45.03 O ATOM 115 CB ASN A 11 12.777 1.259 6.316 1.00 3.40 C ATOM 116 CG ASN A 11 12.532 1.033 7.795 1.00 31.33 C ATOM 117 OD1 ASN A 11 11.839 1.814 8.448 1.00 61.33 O ATOM 118 ND2 ASN A 11 13.101 -0.041 8.332 1.00 50.45 N ATOM 0 H ASN A 11 12.266 -0.995 5.345 1.00 21.40 H new ATOM 0 HA ASN A 11 10.653 1.321 5.997 1.00 71.53 H new ATOM 0 HB2 ASN A 11 13.598 0.623 5.985 1.00 3.40 H new ATOM 0 HB3 ASN A 11 13.089 2.291 6.156 1.00 3.40 H new ATOM 0 HD21 ASN A 11 12.971 -0.245 9.323 1.00 50.45 H new ATOM 0 HD22 ASN A 11 13.667 -0.661 7.753 1.00 50.45 H new ATOM 125 N THR A 12 10.480 2.082 3.590 1.00 20.34 N ATOM 126 CA THR A 12 10.432 2.796 2.321 1.00 62.53 C ATOM 127 C THR A 12 9.915 4.217 2.508 1.00 5.34 C ATOM 128 O THR A 12 9.235 4.532 3.485 1.00 51.42 O ATOM 129 CB THR A 12 9.538 2.067 1.300 1.00 73.01 C ATOM 130 OG1 THR A 12 8.622 1.202 1.981 1.00 52.03 O ATOM 131 CG2 THR A 12 10.378 1.257 0.325 1.00 65.03 C ATOM 0 H THR A 12 9.567 1.902 4.007 1.00 20.34 H new ATOM 0 HA THR A 12 11.453 2.831 1.940 1.00 62.53 H new ATOM 0 HB THR A 12 8.981 2.817 0.738 1.00 73.01 H new ATOM 0 HG1 THR A 12 8.056 0.743 1.325 1.00 52.03 H new ATOM 0 HG21 THR A 12 9.724 0.752 -0.386 1.00 65.03 H new ATOM 0 HG22 THR A 12 11.054 1.922 -0.213 1.00 65.03 H new ATOM 0 HG23 THR A 12 10.959 0.516 0.874 1.00 65.03 H new ATOM 139 N PRO A 13 10.244 5.098 1.552 1.00 41.31 N ATOM 140 CA PRO A 13 9.822 6.502 1.589 1.00 30.43 C ATOM 141 C PRO A 13 8.323 6.662 1.359 1.00 2.53 C ATOM 142 O PRO A 13 7.871 6.806 0.224 1.00 23.41 O ATOM 143 CB PRO A 13 10.610 7.140 0.443 1.00 24.10 C ATOM 144 CG PRO A 13 10.889 6.018 -0.496 1.00 70.42 C ATOM 145 CD PRO A 13 11.053 4.792 0.360 1.00 53.21 C ATOM 0 HA PRO A 13 10.011 6.959 2.560 1.00 30.43 H new ATOM 0 HB2 PRO A 13 10.035 7.928 -0.042 1.00 24.10 H new ATOM 0 HB3 PRO A 13 11.533 7.594 0.802 1.00 24.10 H new ATOM 0 HG2 PRO A 13 10.072 5.891 -1.206 1.00 70.42 H new ATOM 0 HG3 PRO A 13 11.790 6.211 -1.078 1.00 70.42 H new ATOM 0 HD2 PRO A 13 10.697 3.896 -0.148 1.00 53.21 H new ATOM 0 HD3 PRO A 13 12.098 4.618 0.617 1.00 53.21 H new ATOM 153 N GLY A 14 7.556 6.638 2.445 1.00 3.33 N ATOM 154 CA GLY A 14 6.116 6.783 2.340 1.00 42.01 C ATOM 155 C GLY A 14 5.382 5.482 2.596 1.00 64.41 C ATOM 156 O GLY A 14 4.165 5.404 2.430 1.00 33.35 O ATOM 0 H GLY A 14 7.907 6.521 3.396 1.00 3.33 H new ATOM 0 HA2 GLY A 14 5.777 7.534 3.053 1.00 42.01 H new ATOM 0 HA3 GLY A 14 5.862 7.150 1.345 1.00 42.01 H new ATOM 160 N CYS A 15 6.124 4.456 2.999 1.00 21.53 N ATOM 161 CA CYS A 15 5.538 3.150 3.277 1.00 71.13 C ATOM 162 C CYS A 15 6.187 2.511 4.502 1.00 54.54 C ATOM 163 O CYS A 15 7.339 2.797 4.828 1.00 1.34 O ATOM 164 CB CYS A 15 5.695 2.229 2.065 1.00 53.21 C ATOM 165 SG CYS A 15 4.192 2.078 1.047 1.00 73.32 S ATOM 0 H CYS A 15 7.133 4.504 3.140 1.00 21.53 H new ATOM 0 HA CYS A 15 4.477 3.292 3.483 1.00 71.13 H new ATOM 0 HB2 CYS A 15 6.507 2.602 1.441 1.00 53.21 H new ATOM 0 HB3 CYS A 15 5.988 1.238 2.411 1.00 53.21 H new ATOM 170 N THR A 16 5.438 1.644 5.177 1.00 42.35 N ATOM 171 CA THR A 16 5.939 0.966 6.365 1.00 33.22 C ATOM 172 C THR A 16 5.812 -0.547 6.229 1.00 33.22 C ATOM 173 O THR A 16 5.218 -1.047 5.273 1.00 23.31 O ATOM 174 CB THR A 16 5.187 1.421 7.630 1.00 20.03 C ATOM 175 OG1 THR A 16 3.774 1.363 7.408 1.00 33.51 O ATOM 176 CG2 THR A 16 5.587 2.837 8.017 1.00 35.00 C ATOM 0 H THR A 16 4.483 1.395 4.921 1.00 42.35 H new ATOM 0 HA THR A 16 6.992 1.232 6.461 1.00 33.22 H new ATOM 0 HB THR A 16 5.454 0.749 8.446 1.00 20.03 H new ATOM 0 HG1 THR A 16 3.580 0.710 6.703 1.00 33.51 H new ATOM 0 HG21 THR A 16 5.043 3.137 8.913 1.00 35.00 H new ATOM 0 HG22 THR A 16 6.658 2.871 8.214 1.00 35.00 H new ATOM 0 HG23 THR A 16 5.346 3.519 7.201 1.00 35.00 H new ATOM 184 N CYS A 17 6.372 -1.272 7.192 1.00 72.23 N ATOM 185 CA CYS A 17 6.321 -2.729 7.180 1.00 22.21 C ATOM 186 C CYS A 17 5.118 -3.238 7.968 1.00 13.03 C ATOM 187 O CYS A 17 4.725 -2.645 8.973 1.00 22.43 O ATOM 188 CB CYS A 17 7.610 -3.310 7.765 1.00 2.30 C ATOM 189 SG CYS A 17 7.699 -5.128 7.708 1.00 22.45 S ATOM 0 H CYS A 17 6.866 -0.874 7.991 1.00 72.23 H new ATOM 0 HA CYS A 17 6.220 -3.055 6.145 1.00 22.21 H new ATOM 0 HB2 CYS A 17 8.461 -2.898 7.222 1.00 2.30 H new ATOM 0 HB3 CYS A 17 7.705 -2.985 8.801 1.00 2.30 H new ATOM 194 N SER A 18 4.537 -4.340 7.505 1.00 54.13 N ATOM 195 CA SER A 18 3.376 -4.927 8.164 1.00 72.05 C ATOM 196 C SER A 18 3.412 -6.450 8.074 1.00 44.44 C ATOM 197 O SER A 18 2.459 -7.078 7.614 1.00 61.04 O ATOM 198 CB SER A 18 2.085 -4.399 7.535 1.00 12.42 C ATOM 199 OG SER A 18 2.023 -2.985 7.610 1.00 14.12 O ATOM 0 H SER A 18 4.851 -4.844 6.676 1.00 54.13 H new ATOM 0 HA SER A 18 3.403 -4.641 9.216 1.00 72.05 H new ATOM 0 HB2 SER A 18 2.029 -4.714 6.493 1.00 12.42 H new ATOM 0 HB3 SER A 18 1.225 -4.832 8.045 1.00 12.42 H new ATOM 0 HG SER A 18 1.112 -2.686 7.407 1.00 14.12 H new ATOM 205 N TRP A 19 4.519 -7.035 8.516 1.00 22.20 N ATOM 206 CA TRP A 19 4.681 -8.484 8.486 1.00 63.42 C ATOM 207 C TRP A 19 3.362 -9.186 8.789 1.00 22.24 C ATOM 208 O TRP A 19 2.603 -8.779 9.669 1.00 50.32 O ATOM 209 CB TRP A 19 5.748 -8.920 9.492 1.00 42.14 C ATOM 210 CG TRP A 19 6.146 -10.358 9.350 1.00 43.10 C ATOM 211 CD1 TRP A 19 7.241 -10.845 8.694 1.00 54.43 C ATOM 212 CD2 TRP A 19 5.452 -11.495 9.875 1.00 4.10 C ATOM 213 NE1 TRP A 19 7.269 -12.216 8.779 1.00 12.32 N ATOM 214 CE2 TRP A 19 6.183 -12.639 9.499 1.00 23.05 C ATOM 215 CE3 TRP A 19 4.286 -11.658 10.628 1.00 42.25 C ATOM 216 CZ2 TRP A 19 5.784 -13.926 9.851 1.00 53.33 C ATOM 217 CZ3 TRP A 19 3.891 -12.936 10.975 1.00 52.50 C ATOM 218 CH2 TRP A 19 4.638 -14.056 10.587 1.00 11.25 C ATOM 0 H TRP A 19 5.317 -6.529 8.899 1.00 22.20 H new ATOM 0 HA TRP A 19 5.000 -8.768 7.483 1.00 63.42 H new ATOM 0 HB2 TRP A 19 6.631 -8.292 9.369 1.00 42.14 H new ATOM 0 HB3 TRP A 19 5.375 -8.752 10.502 1.00 42.14 H new ATOM 0 HD1 TRP A 19 7.977 -10.241 8.184 1.00 54.43 H new ATOM 0 HE1 TRP A 19 7.983 -12.821 8.372 1.00 12.32 H new ATOM 0 HE3 TRP A 19 3.704 -10.801 10.933 1.00 42.25 H new ATOM 0 HZ2 TRP A 19 6.359 -14.791 9.554 1.00 53.33 H new ATOM 0 HZ3 TRP A 19 2.991 -13.074 11.555 1.00 52.50 H new ATOM 0 HH2 TRP A 19 4.303 -15.041 10.875 1.00 11.25 H new ATOM 229 N PRO A 20 3.081 -10.267 8.046 1.00 14.42 N ATOM 230 CA PRO A 20 3.976 -10.761 6.996 1.00 4.43 C ATOM 231 C PRO A 20 4.030 -9.826 5.793 1.00 50.32 C ATOM 232 O PRO A 20 5.086 -9.634 5.190 1.00 51.52 O ATOM 233 CB PRO A 20 3.355 -12.103 6.603 1.00 25.40 C ATOM 234 CG PRO A 20 1.914 -11.973 6.958 1.00 45.33 C ATOM 235 CD PRO A 20 1.866 -11.089 8.173 1.00 33.04 C ATOM 0 HA PRO A 20 5.007 -10.838 7.342 1.00 4.43 H new ATOM 0 HB2 PRO A 20 3.484 -12.302 5.539 1.00 25.40 H new ATOM 0 HB3 PRO A 20 3.822 -12.928 7.141 1.00 25.40 H new ATOM 0 HG2 PRO A 20 1.347 -11.537 6.135 1.00 45.33 H new ATOM 0 HG3 PRO A 20 1.474 -12.948 7.167 1.00 45.33 H new ATOM 0 HD2 PRO A 20 0.965 -10.475 8.188 1.00 33.04 H new ATOM 0 HD3 PRO A 20 1.870 -11.672 9.094 1.00 33.04 H new ATOM 243 N VAL A 21 2.885 -9.246 5.448 1.00 14.22 N ATOM 244 CA VAL A 21 2.802 -8.329 4.317 1.00 33.24 C ATOM 245 C VAL A 21 3.582 -7.048 4.590 1.00 71.11 C ATOM 246 O VAL A 21 4.322 -6.955 5.570 1.00 72.32 O ATOM 247 CB VAL A 21 1.340 -7.968 3.994 1.00 52.12 C ATOM 248 CG1 VAL A 21 0.502 -9.227 3.832 1.00 53.10 C ATOM 249 CG2 VAL A 21 0.762 -7.068 5.076 1.00 72.13 C ATOM 0 H VAL A 21 2.002 -9.395 5.936 1.00 14.22 H new ATOM 0 HA VAL A 21 3.240 -8.842 3.461 1.00 33.24 H new ATOM 0 HB VAL A 21 1.319 -7.423 3.050 1.00 52.12 H new ATOM 0 HG11 VAL A 21 -0.528 -8.952 3.604 1.00 53.10 H new ATOM 0 HG12 VAL A 21 0.905 -9.830 3.018 1.00 53.10 H new ATOM 0 HG13 VAL A 21 0.527 -9.803 4.757 1.00 53.10 H new ATOM 0 HG21 VAL A 21 -0.272 -6.823 4.832 1.00 72.13 H new ATOM 0 HG22 VAL A 21 0.795 -7.585 6.035 1.00 72.13 H new ATOM 0 HG23 VAL A 21 1.348 -6.151 5.138 1.00 72.13 H new ATOM 259 N CYS A 22 3.412 -6.061 3.717 1.00 74.13 N ATOM 260 CA CYS A 22 4.099 -4.784 3.862 1.00 43.21 C ATOM 261 C CYS A 22 3.252 -3.643 3.306 1.00 74.43 C ATOM 262 O CYS A 22 2.590 -3.791 2.279 1.00 42.10 O ATOM 263 CB CYS A 22 5.451 -4.825 3.147 1.00 43.41 C ATOM 264 SG CYS A 22 6.281 -3.207 3.034 1.00 65.04 S ATOM 0 H CYS A 22 2.803 -6.122 2.901 1.00 74.13 H new ATOM 0 HA CYS A 22 4.262 -4.607 4.925 1.00 43.21 H new ATOM 0 HB2 CYS A 22 6.106 -5.522 3.670 1.00 43.41 H new ATOM 0 HB3 CYS A 22 5.306 -5.218 2.141 1.00 43.41 H new ATOM 269 N GLY A 23 3.277 -2.505 3.992 1.00 1.13 N ATOM 270 CA GLY A 23 2.508 -1.356 3.552 1.00 13.22 C ATOM 271 C GLY A 23 2.094 -0.460 4.703 1.00 44.33 C ATOM 272 O GLY A 23 2.870 0.385 5.151 1.00 23.12 O ATOM 0 H GLY A 23 3.816 -2.358 4.845 1.00 1.13 H new ATOM 0 HA2 GLY A 23 3.098 -0.779 2.840 1.00 13.22 H new ATOM 0 HA3 GLY A 23 1.618 -1.699 3.024 1.00 13.22 H new ATOM 276 N HIS A 24 0.868 -0.642 5.182 1.00 53.35 N ATOM 277 CA HIS A 24 0.352 0.158 6.287 1.00 51.32 C ATOM 278 C HIS A 24 -0.633 -0.648 7.128 1.00 25.32 C ATOM 279 O HIS A 24 -0.766 -1.860 6.955 1.00 24.01 O ATOM 280 CB HIS A 24 -0.328 1.421 5.756 1.00 3.14 C ATOM 281 CG HIS A 24 0.541 2.230 4.843 1.00 1.34 C ATOM 282 ND1 HIS A 24 0.675 2.206 3.497 1.00 4.25 N flip ATOM 283 CD2 HIS A 24 1.407 3.203 5.295 1.00 60.33 C flip ATOM 284 CE1 HIS A 24 1.609 3.155 3.163 1.00 3.22 C flip ATOM 285 NE2 HIS A 24 2.035 3.743 4.266 1.00 42.20 N flip ATOM 0 H HIS A 24 0.213 -1.336 4.822 1.00 53.35 H new ATOM 0 HA HIS A 24 1.193 0.445 6.919 1.00 51.32 H new ATOM 0 HB2 HIS A 24 -1.236 1.138 5.224 1.00 3.14 H new ATOM 0 HB3 HIS A 24 -0.632 2.042 6.599 1.00 3.14 H new ATOM 0 HD1 HIS A 24 0.175 1.596 2.850 1.00 4.25 H new ATOM 0 HD2 HIS A 24 1.550 3.480 6.329 1.00 60.33 H new ATOM 0 HE1 HIS A 24 1.941 3.384 2.161 1.00 3.22 H new ATOM 293 N PHE A 25 -1.320 0.032 8.040 1.00 22.50 N ATOM 294 CA PHE A 25 -2.291 -0.622 8.910 1.00 62.13 C ATOM 295 C PHE A 25 -3.704 -0.129 8.615 1.00 52.44 C ATOM 296 O PHE A 25 -4.656 -0.909 8.604 1.00 71.23 O ATOM 297 CB PHE A 25 -1.945 -0.366 10.378 1.00 34.32 C ATOM 298 CG PHE A 25 -0.579 0.224 10.579 1.00 61.14 C ATOM 299 CD1 PHE A 25 -0.396 1.597 10.575 1.00 4.33 C ATOM 300 CD2 PHE A 25 0.523 -0.595 10.770 1.00 54.34 C ATOM 301 CE1 PHE A 25 0.861 2.144 10.760 1.00 74.33 C ATOM 302 CE2 PHE A 25 1.781 -0.054 10.955 1.00 31.10 C ATOM 303 CZ PHE A 25 1.950 1.317 10.949 1.00 63.32 C ATOM 0 H PHE A 25 -1.222 1.035 8.196 1.00 22.50 H new ATOM 0 HA PHE A 25 -2.252 -1.694 8.716 1.00 62.13 H new ATOM 0 HB2 PHE A 25 -2.689 0.306 10.806 1.00 34.32 H new ATOM 0 HB3 PHE A 25 -2.011 -1.305 10.927 1.00 34.32 H new ATOM 0 HD1 PHE A 25 -1.245 2.248 10.426 1.00 4.33 H new ATOM 0 HD2 PHE A 25 0.397 -1.668 10.774 1.00 54.34 H new ATOM 0 HE1 PHE A 25 0.990 3.216 10.757 1.00 74.33 H new ATOM 0 HE2 PHE A 25 2.632 -0.703 11.104 1.00 31.10 H new ATOM 0 HZ PHE A 25 2.933 1.741 11.092 1.00 63.32 H new ATOM 313 N ARG A 26 -3.832 1.173 8.376 1.00 34.43 N ATOM 314 CA ARG A 26 -5.129 1.771 8.083 1.00 42.52 C ATOM 315 C ARG A 26 -5.600 1.388 6.683 1.00 15.22 C ATOM 316 O ARG A 26 -6.726 0.925 6.502 1.00 34.33 O ATOM 317 CB ARG A 26 -5.051 3.294 8.207 1.00 1.22 C ATOM 318 CG ARG A 26 -6.010 3.871 9.235 1.00 12.24 C ATOM 319 CD ARG A 26 -6.520 5.241 8.815 1.00 72.44 C ATOM 320 NE ARG A 26 -7.979 5.289 8.764 1.00 0.50 N ATOM 321 CZ ARG A 26 -8.750 5.343 9.844 1.00 34.21 C ATOM 322 NH1 ARG A 26 -8.205 5.355 11.053 1.00 61.55 N ATOM 323 NH2 ARG A 26 -10.070 5.385 9.717 1.00 55.14 N ATOM 0 H ARG A 26 -3.054 1.833 8.380 1.00 34.43 H new ATOM 0 HA ARG A 26 -5.849 1.390 8.807 1.00 42.52 H new ATOM 0 HB2 ARG A 26 -4.033 3.577 8.474 1.00 1.22 H new ATOM 0 HB3 ARG A 26 -5.262 3.740 7.235 1.00 1.22 H new ATOM 0 HG2 ARG A 26 -6.853 3.193 9.368 1.00 12.24 H new ATOM 0 HG3 ARG A 26 -5.508 3.949 10.199 1.00 12.24 H new ATOM 0 HD2 ARG A 26 -6.157 5.993 9.515 1.00 72.44 H new ATOM 0 HD3 ARG A 26 -6.114 5.494 7.836 1.00 72.44 H new ATOM 0 HE ARG A 26 -8.430 5.281 7.849 1.00 0.50 H new ATOM 0 HH11 ARG A 26 -7.191 5.323 11.156 1.00 61.55 H new ATOM 0 HH12 ARG A 26 -8.800 5.397 11.880 1.00 61.55 H new ATOM 0 HH21 ARG A 26 -10.494 5.376 8.789 1.00 55.14 H new ATOM 0 HH22 ARG A 26 -10.661 5.426 10.547 1.00 55.14 H new ATOM 337 N TRP A 27 -4.732 1.585 5.698 1.00 54.43 N ATOM 338 CA TRP A 27 -5.061 1.261 4.314 1.00 24.11 C ATOM 339 C TRP A 27 -4.614 -0.155 3.966 1.00 10.14 C ATOM 340 O TRP A 27 -5.440 -1.045 3.766 1.00 44.42 O ATOM 341 CB TRP A 27 -4.404 2.264 3.364 1.00 71.21 C ATOM 342 CG TRP A 27 -4.628 3.692 3.760 1.00 31.23 C ATOM 343 CD1 TRP A 27 -5.830 4.303 3.980 1.00 24.52 C ATOM 344 CD2 TRP A 27 -3.623 4.687 3.982 1.00 52.32 C ATOM 345 NE1 TRP A 27 -5.632 5.618 4.325 1.00 73.10 N ATOM 346 CE2 TRP A 27 -4.288 5.879 4.334 1.00 65.41 C ATOM 347 CE3 TRP A 27 -2.227 4.688 3.919 1.00 53.00 C ATOM 348 CZ2 TRP A 27 -3.602 7.056 4.620 1.00 0.11 C ATOM 349 CZ3 TRP A 27 -1.548 5.858 4.203 1.00 73.40 C ATOM 350 CH2 TRP A 27 -2.236 7.028 4.551 1.00 44.23 C ATOM 0 H TRP A 27 -3.796 1.967 5.831 1.00 54.43 H new ATOM 0 HA TRP A 27 -6.144 1.319 4.200 1.00 24.11 H new ATOM 0 HB2 TRP A 27 -3.332 2.069 3.326 1.00 71.21 H new ATOM 0 HB3 TRP A 27 -4.792 2.108 2.358 1.00 71.21 H new ATOM 0 HD1 TRP A 27 -6.794 3.823 3.895 1.00 24.52 H new ATOM 0 HE1 TRP A 27 -6.368 6.291 4.540 1.00 73.10 H new ATOM 0 HE3 TRP A 27 -1.688 3.791 3.653 1.00 53.00 H new ATOM 0 HZ2 TRP A 27 -4.130 7.960 4.887 1.00 0.11 H new ATOM 0 HZ3 TRP A 27 -0.469 5.871 4.156 1.00 73.40 H new ATOM 0 HH2 TRP A 27 -1.677 7.926 4.769 1.00 44.23 H new ATOM 361 N GLY A 28 -3.302 -0.357 3.897 1.00 44.13 N ATOM 362 CA GLY A 28 -2.769 -1.667 3.573 1.00 21.41 C ATOM 363 C GLY A 28 -2.308 -1.766 2.132 1.00 34.43 C ATOM 364 O GLY A 28 -2.670 -2.703 1.420 1.00 31.32 O ATOM 0 H GLY A 28 -2.599 0.363 4.060 1.00 44.13 H new ATOM 0 HA2 GLY A 28 -1.932 -1.889 4.235 1.00 21.41 H new ATOM 0 HA3 GLY A 28 -3.532 -2.423 3.760 1.00 21.41 H new ATOM 368 N VAL A 29 -1.509 -0.796 1.700 1.00 20.31 N ATOM 369 CA VAL A 29 -0.999 -0.778 0.334 1.00 2.44 C ATOM 370 C VAL A 29 0.445 -0.289 0.294 1.00 53.04 C ATOM 371 O VAL A 29 0.746 0.826 0.719 1.00 53.21 O ATOM 372 CB VAL A 29 -1.859 0.121 -0.574 1.00 32.21 C ATOM 373 CG1 VAL A 29 -1.394 0.021 -2.019 1.00 13.03 C ATOM 374 CG2 VAL A 29 -3.329 -0.250 -0.451 1.00 73.53 C ATOM 0 H VAL A 29 -1.201 -0.012 2.276 1.00 20.31 H new ATOM 0 HA VAL A 29 -1.043 -1.803 -0.035 1.00 2.44 H new ATOM 0 HB VAL A 29 -1.740 1.155 -0.250 1.00 32.21 H new ATOM 0 HG11 VAL A 29 -2.013 0.663 -2.646 1.00 13.03 H new ATOM 0 HG12 VAL A 29 -0.354 0.339 -2.089 1.00 13.03 H new ATOM 0 HG13 VAL A 29 -1.481 -1.011 -2.359 1.00 13.03 H new ATOM 0 HG21 VAL A 29 -3.922 0.395 -1.099 1.00 73.53 H new ATOM 0 HG22 VAL A 29 -3.468 -1.290 -0.748 1.00 73.53 H new ATOM 0 HG23 VAL A 29 -3.651 -0.122 0.582 1.00 73.53 H new