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 40:sc= 1.14 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= -0.634 USER MOD Single : A 16 THR OG1 : rot 24:sc= 1.27 USER MOD Single : A 18 SER OG : rot -60:sc= 0.12 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.329 F(o=-1.2,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.329 0.000 0.000 1.00 12.00 N ATOM 2 CA CYS A 1 2.094 0.000 -1.241 1.00 20.31 C ATOM 3 C CYS A 1 1.779 -1.240 -2.074 1.00 1.51 C ATOM 4 O CYS A 1 1.852 -1.210 -3.302 1.00 35.14 O ATOM 5 CB CYS A 1 3.593 0.058 -0.940 1.00 50.12 C ATOM 6 SG CYS A 1 4.156 1.658 -0.277 1.00 4.43 S ATOM 0 HA CYS A 1 1.810 0.883 -1.814 1.00 20.31 H new ATOM 0 HB2 CYS A 1 3.840 -0.727 -0.225 1.00 50.12 H new ATOM 0 HB3 CYS A 1 4.145 -0.159 -1.854 1.00 50.12 H new ATOM 11 N GLY A 2 1.429 -2.328 -1.396 1.00 34.42 N ATOM 12 CA GLY A 2 1.108 -3.562 -2.089 1.00 33.42 C ATOM 13 C GLY A 2 2.278 -4.525 -2.131 1.00 31.04 C ATOM 14 O GLY A 2 2.582 -5.096 -3.177 1.00 62.12 O ATOM 0 H GLY A 2 1.362 -2.377 -0.379 1.00 34.42 H new ATOM 0 HA2 GLY A 2 0.263 -4.043 -1.596 1.00 33.42 H new ATOM 0 HA3 GLY A 2 0.794 -3.332 -3.107 1.00 33.42 H new ATOM 18 N GLU A 3 2.936 -4.704 -0.990 1.00 3.14 N ATOM 19 CA GLU A 3 4.081 -5.602 -0.902 1.00 64.30 C ATOM 20 C GLU A 3 4.054 -6.393 0.403 1.00 72.43 C ATOM 21 O GLU A 3 3.122 -6.269 1.198 1.00 20.34 O ATOM 22 CB GLU A 3 5.387 -4.812 -1.004 1.00 43.52 C ATOM 23 CG GLU A 3 5.745 -4.408 -2.425 1.00 10.13 C ATOM 24 CD GLU A 3 4.930 -3.229 -2.919 1.00 12.41 C ATOM 25 OE1 GLU A 3 4.376 -2.495 -2.073 1.00 44.22 O ATOM 26 OE2 GLU A 3 4.845 -3.040 -4.150 1.00 40.42 O ATOM 0 H GLU A 3 2.696 -4.239 -0.114 1.00 3.14 H new ATOM 0 HA GLU A 3 4.023 -6.304 -1.734 1.00 64.30 H new ATOM 0 HB2 GLU A 3 5.308 -3.915 -0.389 1.00 43.52 H new ATOM 0 HB3 GLU A 3 6.198 -5.412 -0.591 1.00 43.52 H new ATOM 0 HG2 GLU A 3 6.805 -4.157 -2.471 1.00 10.13 H new ATOM 0 HG3 GLU A 3 5.589 -5.257 -3.090 1.00 10.13 H new ATOM 33 N THR A 4 5.082 -7.208 0.616 1.00 63.32 N ATOM 34 CA THR A 4 5.176 -8.021 1.822 1.00 62.22 C ATOM 35 C THR A 4 6.624 -8.161 2.279 1.00 34.12 C ATOM 36 O THR A 4 7.486 -8.600 1.518 1.00 24.42 O ATOM 37 CB THR A 4 4.582 -9.425 1.601 1.00 53.12 C ATOM 38 OG1 THR A 4 4.993 -10.303 2.655 1.00 52.41 O ATOM 39 CG2 THR A 4 5.021 -9.994 0.260 1.00 10.20 C ATOM 0 H THR A 4 5.862 -7.323 -0.032 1.00 63.32 H new ATOM 0 HA THR A 4 4.602 -7.509 2.594 1.00 62.22 H new ATOM 0 HB THR A 4 3.495 -9.339 1.603 1.00 53.12 H new ATOM 0 HG1 THR A 4 4.973 -9.822 3.508 1.00 52.41 H new ATOM 0 HG21 THR A 4 4.589 -10.986 0.127 1.00 10.20 H new ATOM 0 HG22 THR A 4 4.681 -9.339 -0.542 1.00 10.20 H new ATOM 0 HG23 THR A 4 6.108 -10.065 0.233 1.00 10.20 H new ATOM 47 N CYS A 5 6.884 -7.786 3.527 1.00 12.30 N ATOM 48 CA CYS A 5 8.227 -7.869 4.087 1.00 62.30 C ATOM 49 C CYS A 5 8.341 -9.044 5.054 1.00 63.31 C ATOM 50 O CYS A 5 8.570 -8.859 6.249 1.00 2.13 O ATOM 51 CB CYS A 5 8.585 -6.567 4.805 1.00 11.25 C ATOM 52 SG CYS A 5 7.366 -6.048 6.056 1.00 73.32 S ATOM 0 H CYS A 5 6.181 -7.421 4.170 1.00 12.30 H new ATOM 0 HA CYS A 5 8.927 -8.027 3.266 1.00 62.30 H new ATOM 0 HB2 CYS A 5 9.556 -6.685 5.286 1.00 11.25 H new ATOM 0 HB3 CYS A 5 8.691 -5.774 4.065 1.00 11.25 H new ATOM 57 N VAL A 6 8.180 -10.254 4.528 1.00 63.43 N ATOM 58 CA VAL A 6 8.267 -11.460 5.343 1.00 75.11 C ATOM 59 C VAL A 6 9.594 -11.525 6.089 1.00 23.31 C ATOM 60 O VAL A 6 9.700 -12.165 7.134 1.00 23.24 O ATOM 61 CB VAL A 6 8.109 -12.730 4.485 1.00 3.23 C ATOM 62 CG1 VAL A 6 8.044 -13.966 5.369 1.00 71.44 C ATOM 63 CG2 VAL A 6 6.873 -12.628 3.605 1.00 41.34 C ATOM 0 H VAL A 6 7.989 -10.425 3.541 1.00 63.43 H new ATOM 0 HA VAL A 6 7.451 -11.414 6.064 1.00 75.11 H new ATOM 0 HB VAL A 6 8.981 -12.821 3.837 1.00 3.23 H new ATOM 0 HG11 VAL A 6 7.932 -14.853 4.746 1.00 71.44 H new ATOM 0 HG12 VAL A 6 8.962 -14.045 5.952 1.00 71.44 H new ATOM 0 HG13 VAL A 6 7.191 -13.887 6.043 1.00 71.44 H new ATOM 0 HG21 VAL A 6 6.777 -13.534 3.006 1.00 41.34 H new ATOM 0 HG22 VAL A 6 5.989 -12.512 4.232 1.00 41.34 H new ATOM 0 HG23 VAL A 6 6.966 -11.765 2.946 1.00 41.34 H new ATOM 73 N GLY A 7 10.607 -10.857 5.544 1.00 33.22 N ATOM 74 CA GLY A 7 11.915 -10.852 6.172 1.00 42.41 C ATOM 75 C GLY A 7 12.025 -9.818 7.275 1.00 15.11 C ATOM 76 O GLY A 7 12.920 -9.889 8.116 1.00 72.31 O ATOM 0 H GLY A 7 10.545 -10.320 4.679 1.00 33.22 H new ATOM 0 HA2 GLY A 7 12.121 -11.840 6.583 1.00 42.41 H new ATOM 0 HA3 GLY A 7 12.676 -10.656 5.417 1.00 42.41 H new ATOM 80 N GLY A 8 11.111 -8.852 7.272 1.00 40.44 N ATOM 81 CA GLY A 8 11.128 -7.811 8.283 1.00 33.33 C ATOM 82 C GLY A 8 11.901 -6.585 7.841 1.00 2.02 C ATOM 83 O GLY A 8 12.519 -5.902 8.659 1.00 31.21 O ATOM 0 H GLY A 8 10.359 -8.772 6.587 1.00 40.44 H new ATOM 0 HA2 GLY A 8 10.104 -7.524 8.522 1.00 33.33 H new ATOM 0 HA3 GLY A 8 11.570 -8.205 9.198 1.00 33.33 H new ATOM 87 N THR A 9 11.870 -6.304 6.542 1.00 0.11 N ATOM 88 CA THR A 9 12.576 -5.154 5.992 1.00 54.51 C ATOM 89 C THR A 9 11.750 -4.468 4.909 1.00 32.23 C ATOM 90 O THR A 9 11.647 -4.962 3.786 1.00 30.41 O ATOM 91 CB THR A 9 13.939 -5.560 5.401 1.00 32.43 C ATOM 92 OG1 THR A 9 14.496 -4.470 4.659 1.00 61.22 O ATOM 93 CG2 THR A 9 13.796 -6.776 4.497 1.00 11.34 C ATOM 0 H THR A 9 11.363 -6.858 5.851 1.00 0.11 H new ATOM 0 HA THR A 9 12.738 -4.460 6.817 1.00 54.51 H new ATOM 0 HB THR A 9 14.606 -5.816 6.225 1.00 32.43 H new ATOM 0 HG1 THR A 9 15.363 -4.736 4.288 1.00 61.22 H new ATOM 0 HG21 THR A 9 14.771 -7.044 4.091 1.00 11.34 H new ATOM 0 HG22 THR A 9 13.400 -7.613 5.072 1.00 11.34 H new ATOM 0 HG23 THR A 9 13.114 -6.543 3.679 1.00 11.34 H new ATOM 101 N CYS A 10 11.163 -3.327 5.253 1.00 13.22 N ATOM 102 CA CYS A 10 10.345 -2.572 4.311 1.00 64.43 C ATOM 103 C CYS A 10 10.399 -1.079 4.618 1.00 4.42 C ATOM 104 O CYS A 10 9.435 -0.351 4.384 1.00 22.33 O ATOM 105 CB CYS A 10 8.896 -3.061 4.355 1.00 64.33 C ATOM 106 SG CYS A 10 8.171 -3.386 2.715 1.00 22.25 S ATOM 0 H CYS A 10 11.239 -2.904 6.178 1.00 13.22 H new ATOM 0 HA CYS A 10 10.746 -2.734 3.310 1.00 64.43 H new ATOM 0 HB2 CYS A 10 8.850 -3.974 4.948 1.00 64.33 H new ATOM 0 HB3 CYS A 10 8.288 -2.316 4.868 1.00 64.33 H new ATOM 111 N ASN A 11 11.534 -0.629 5.144 1.00 43.03 N ATOM 112 CA ASN A 11 11.715 0.778 5.484 1.00 74.23 C ATOM 113 C ASN A 11 11.921 1.619 4.228 1.00 64.24 C ATOM 114 O ASN A 11 13.054 1.902 3.836 1.00 51.43 O ATOM 115 CB ASN A 11 12.908 0.947 6.427 1.00 55.24 C ATOM 116 CG ASN A 11 12.537 0.705 7.877 1.00 0.10 C ATOM 117 OD1 ASN A 11 11.959 1.571 8.534 1.00 32.34 O ATOM 118 ND2 ASN A 11 12.870 -0.477 8.383 1.00 13.32 N ATOM 0 H ASN A 11 12.342 -1.218 5.344 1.00 43.03 H new ATOM 0 HA ASN A 11 10.812 1.124 5.987 1.00 74.23 H new ATOM 0 HB2 ASN A 11 13.698 0.255 6.137 1.00 55.24 H new ATOM 0 HB3 ASN A 11 13.312 1.954 6.321 1.00 55.24 H new ATOM 0 HD21 ASN A 11 12.647 -0.697 9.354 1.00 13.32 H new ATOM 0 HD22 ASN A 11 13.348 -1.164 7.801 1.00 13.32 H new ATOM 125 N THR A 12 10.819 2.016 3.600 1.00 72.03 N ATOM 126 CA THR A 12 10.878 2.824 2.388 1.00 22.12 C ATOM 127 C THR A 12 10.360 4.235 2.642 1.00 32.32 C ATOM 128 O THR A 12 9.614 4.487 3.589 1.00 60.12 O ATOM 129 CB THR A 12 10.062 2.187 1.248 1.00 61.14 C ATOM 130 OG1 THR A 12 9.040 1.342 1.789 1.00 42.31 O ATOM 131 CG2 THR A 12 10.961 1.377 0.326 1.00 62.30 C ATOM 0 H THR A 12 9.874 1.791 3.911 1.00 72.03 H new ATOM 0 HA THR A 12 11.926 2.873 2.091 1.00 22.12 H new ATOM 0 HB THR A 12 9.602 2.988 0.669 1.00 61.14 H new ATOM 0 HG1 THR A 12 8.525 0.942 1.057 1.00 42.31 H new ATOM 0 HG21 THR A 12 10.362 0.937 -0.471 1.00 62.30 H new ATOM 0 HG22 THR A 12 11.720 2.029 -0.107 1.00 62.30 H new ATOM 0 HG23 THR A 12 11.446 0.584 0.895 1.00 62.30 H new ATOM 139 N PRO A 13 10.762 5.178 1.778 1.00 52.32 N ATOM 140 CA PRO A 13 10.348 6.580 1.888 1.00 42.35 C ATOM 141 C PRO A 13 8.871 6.776 1.565 1.00 34.23 C ATOM 142 O PRO A 13 8.505 7.051 0.423 1.00 24.41 O ATOM 143 CB PRO A 13 11.220 7.290 0.849 1.00 64.22 C ATOM 144 CG PRO A 13 11.557 6.235 -0.148 1.00 33.33 C ATOM 145 CD PRO A 13 11.651 4.949 0.626 1.00 35.13 C ATOM 0 HA PRO A 13 10.471 6.962 2.901 1.00 42.35 H new ATOM 0 HB2 PRO A 13 10.686 8.118 0.384 1.00 64.22 H new ATOM 0 HB3 PRO A 13 12.119 7.706 1.304 1.00 64.22 H new ATOM 0 HG2 PRO A 13 10.792 6.170 -0.921 1.00 33.33 H new ATOM 0 HG3 PRO A 13 12.499 6.458 -0.650 1.00 33.33 H new ATOM 0 HD2 PRO A 13 11.325 4.097 0.030 1.00 35.13 H new ATOM 0 HD3 PRO A 13 12.674 4.744 0.942 1.00 35.13 H new ATOM 153 N GLY A 14 8.024 6.632 2.581 1.00 50.45 N ATOM 154 CA GLY A 14 6.596 6.797 2.384 1.00 14.22 C ATOM 155 C GLY A 14 5.824 5.517 2.636 1.00 22.12 C ATOM 156 O GLY A 14 4.608 5.469 2.450 1.00 12.22 O ATOM 0 H GLY A 14 8.302 6.404 3.536 1.00 50.45 H new ATOM 0 HA2 GLY A 14 6.228 7.577 3.051 1.00 14.22 H new ATOM 0 HA3 GLY A 14 6.410 7.135 1.365 1.00 14.22 H new ATOM 160 N CYS A 15 6.532 4.475 3.059 1.00 1.14 N ATOM 161 CA CYS A 15 5.908 3.187 3.335 1.00 34.14 C ATOM 162 C CYS A 15 6.533 2.531 4.563 1.00 64.01 C ATOM 163 O CYS A 15 7.705 2.753 4.871 1.00 11.30 O ATOM 164 CB CYS A 15 6.042 2.261 2.125 1.00 43.44 C ATOM 165 SG CYS A 15 4.500 1.406 1.668 1.00 62.14 S ATOM 0 H CYS A 15 7.539 4.498 3.218 1.00 1.14 H new ATOM 0 HA CYS A 15 4.851 3.360 3.536 1.00 34.14 H new ATOM 0 HB2 CYS A 15 6.388 2.844 1.272 1.00 43.44 H new ATOM 0 HB3 CYS A 15 6.810 1.516 2.334 1.00 43.44 H new ATOM 170 N THR A 16 5.744 1.721 5.261 1.00 30.42 N ATOM 171 CA THR A 16 6.219 1.033 6.455 1.00 30.31 C ATOM 172 C THR A 16 6.032 -0.475 6.332 1.00 65.13 C ATOM 173 O THR A 16 5.239 -0.948 5.517 1.00 23.43 O ATOM 174 CB THR A 16 5.487 1.528 7.717 1.00 23.51 C ATOM 175 OG1 THR A 16 4.075 1.564 7.482 1.00 23.11 O ATOM 176 CG2 THR A 16 5.976 2.911 8.118 1.00 13.31 C ATOM 0 H THR A 16 4.772 1.525 5.020 1.00 30.42 H new ATOM 0 HA THR A 16 7.281 1.258 6.548 1.00 30.31 H new ATOM 0 HB THR A 16 5.701 0.835 8.530 1.00 23.51 H new ATOM 0 HG1 THR A 16 3.847 0.941 6.761 1.00 23.11 H new ATOM 0 HG21 THR A 16 5.445 3.240 9.011 1.00 13.31 H new ATOM 0 HG22 THR A 16 7.046 2.873 8.325 1.00 13.31 H new ATOM 0 HG23 THR A 16 5.788 3.613 7.306 1.00 13.31 H new ATOM 184 N CYS A 17 6.767 -1.226 7.145 1.00 23.03 N ATOM 185 CA CYS A 17 6.683 -2.681 7.128 1.00 61.40 C ATOM 186 C CYS A 17 5.542 -3.171 8.015 1.00 2.24 C ATOM 187 O CYS A 17 5.285 -2.609 9.080 1.00 23.12 O ATOM 188 CB CYS A 17 8.005 -3.295 7.593 1.00 20.22 C ATOM 189 SG CYS A 17 8.029 -5.117 7.569 1.00 55.54 S ATOM 0 H CYS A 17 7.428 -0.850 7.825 1.00 23.03 H new ATOM 0 HA CYS A 17 6.484 -2.996 6.104 1.00 61.40 H new ATOM 0 HB2 CYS A 17 8.809 -2.923 6.958 1.00 20.22 H new ATOM 0 HB3 CYS A 17 8.215 -2.953 8.606 1.00 20.22 H new ATOM 194 N SER A 18 4.862 -4.222 7.569 1.00 55.41 N ATOM 195 CA SER A 18 3.746 -4.785 8.320 1.00 31.11 C ATOM 196 C SER A 18 3.747 -6.308 8.234 1.00 63.30 C ATOM 197 O SER A 18 2.740 -6.922 7.882 1.00 14.34 O ATOM 198 CB SER A 18 2.419 -4.234 7.794 1.00 62.43 C ATOM 199 OG SER A 18 1.351 -4.553 8.669 1.00 24.31 O ATOM 0 H SER A 18 5.064 -4.701 6.691 1.00 55.41 H new ATOM 0 HA SER A 18 3.862 -4.497 9.365 1.00 31.11 H new ATOM 0 HB2 SER A 18 2.490 -3.152 7.681 1.00 62.43 H new ATOM 0 HB3 SER A 18 2.218 -4.645 6.805 1.00 62.43 H new ATOM 0 HG SER A 18 1.273 -5.527 8.748 1.00 24.31 H new ATOM 205 N TRP A 19 4.885 -6.911 8.557 1.00 24.44 N ATOM 206 CA TRP A 19 5.019 -8.363 8.517 1.00 61.31 C ATOM 207 C TRP A 19 3.723 -9.042 8.947 1.00 50.51 C ATOM 208 O TRP A 19 3.058 -8.620 9.893 1.00 1.43 O ATOM 209 CB TRP A 19 6.169 -8.815 9.418 1.00 21.52 C ATOM 210 CG TRP A 19 6.485 -10.275 9.291 1.00 33.13 C ATOM 211 CD1 TRP A 19 7.508 -10.834 8.580 1.00 3.43 C ATOM 212 CD2 TRP A 19 5.770 -11.362 9.891 1.00 44.42 C ATOM 213 NE1 TRP A 19 7.473 -12.202 8.702 1.00 43.24 N ATOM 214 CE2 TRP A 19 6.417 -12.551 9.501 1.00 2.22 C ATOM 215 CE3 TRP A 19 4.649 -11.446 10.720 1.00 0.43 C ATOM 216 CZ2 TRP A 19 5.977 -13.806 9.913 1.00 64.15 C ATOM 217 CZ3 TRP A 19 4.214 -12.692 11.127 1.00 34.35 C ATOM 218 CH2 TRP A 19 4.877 -13.859 10.724 1.00 10.22 C ATOM 0 H TRP A 19 5.728 -6.417 8.850 1.00 24.44 H new ATOM 0 HA TRP A 19 5.236 -8.654 7.489 1.00 61.31 H new ATOM 0 HB2 TRP A 19 7.060 -8.235 9.176 1.00 21.52 H new ATOM 0 HB3 TRP A 19 5.917 -8.594 10.455 1.00 21.52 H new ATOM 0 HD1 TRP A 19 8.237 -10.282 8.006 1.00 3.43 H new ATOM 0 HE1 TRP A 19 8.128 -12.852 8.268 1.00 43.24 H new ATOM 0 HE3 TRP A 19 4.132 -10.553 11.037 1.00 0.43 H new ATOM 0 HZ2 TRP A 19 6.487 -14.706 9.603 1.00 64.15 H new ATOM 0 HZ3 TRP A 19 3.348 -12.768 11.767 1.00 34.35 H new ATOM 0 HH2 TRP A 19 4.512 -14.818 11.060 1.00 10.22 H new ATOM 229 N PRO A 20 3.353 -10.118 8.237 1.00 24.02 N ATOM 230 CA PRO A 20 4.137 -10.629 7.108 1.00 35.13 C ATOM 231 C PRO A 20 4.091 -9.697 5.902 1.00 4.03 C ATOM 232 O PRO A 20 5.084 -9.537 5.191 1.00 14.34 O ATOM 233 CB PRO A 20 3.458 -11.961 6.780 1.00 20.41 C ATOM 234 CG PRO A 20 2.060 -11.805 7.270 1.00 72.20 C ATOM 235 CD PRO A 20 2.142 -10.919 8.482 1.00 42.10 C ATOM 0 HA PRO A 20 5.195 -10.723 7.355 1.00 35.13 H new ATOM 0 HB2 PRO A 20 3.482 -12.164 5.709 1.00 20.41 H new ATOM 0 HB3 PRO A 20 3.960 -12.793 7.274 1.00 20.41 H new ATOM 0 HG2 PRO A 20 1.425 -11.360 6.504 1.00 72.20 H new ATOM 0 HG3 PRO A 20 1.625 -12.772 7.522 1.00 72.20 H new ATOM 0 HD2 PRO A 20 1.257 -10.290 8.581 1.00 42.10 H new ATOM 0 HD3 PRO A 20 2.224 -11.501 9.400 1.00 42.10 H new ATOM 243 N VAL A 21 2.934 -9.084 5.677 1.00 12.53 N ATOM 244 CA VAL A 21 2.760 -8.166 4.558 1.00 51.32 C ATOM 245 C VAL A 21 3.581 -6.896 4.756 1.00 75.15 C ATOM 246 O VAL A 21 4.408 -6.814 5.664 1.00 41.34 O ATOM 247 CB VAL A 21 1.280 -7.783 4.370 1.00 32.23 C ATOM 248 CG1 VAL A 21 0.413 -9.030 4.280 1.00 42.01 C ATOM 249 CG2 VAL A 21 0.815 -6.882 5.504 1.00 1.13 C ATOM 0 H VAL A 21 2.103 -9.206 6.255 1.00 12.53 H new ATOM 0 HA VAL A 21 3.109 -8.686 3.666 1.00 51.32 H new ATOM 0 HB VAL A 21 1.181 -7.232 3.435 1.00 32.23 H new ATOM 0 HG11 VAL A 21 -0.629 -8.740 4.147 1.00 42.01 H new ATOM 0 HG12 VAL A 21 0.732 -9.635 3.431 1.00 42.01 H new ATOM 0 HG13 VAL A 21 0.514 -9.610 5.197 1.00 42.01 H new ATOM 0 HG21 VAL A 21 -0.233 -6.621 5.355 1.00 1.13 H new ATOM 0 HG22 VAL A 21 0.927 -7.405 6.454 1.00 1.13 H new ATOM 0 HG23 VAL A 21 1.417 -5.973 5.517 1.00 1.13 H new ATOM 259 N CYS A 22 3.346 -5.907 3.900 1.00 74.23 N ATOM 260 CA CYS A 22 4.062 -4.640 3.979 1.00 23.10 C ATOM 261 C CYS A 22 3.205 -3.496 3.446 1.00 12.10 C ATOM 262 O CYS A 22 2.488 -3.651 2.458 1.00 20.13 O ATOM 263 CB CYS A 22 5.372 -4.721 3.191 1.00 15.45 C ATOM 264 SG CYS A 22 6.237 -3.127 3.024 1.00 45.32 S ATOM 0 H CYS A 22 2.664 -5.959 3.143 1.00 74.23 H new ATOM 0 HA CYS A 22 4.287 -4.443 5.027 1.00 23.10 H new ATOM 0 HB2 CYS A 22 6.036 -5.433 3.682 1.00 15.45 H new ATOM 0 HB3 CYS A 22 5.162 -5.114 2.196 1.00 15.45 H new ATOM 269 N GLY A 23 3.285 -2.346 4.108 1.00 13.52 N ATOM 270 CA GLY A 23 2.512 -1.192 3.687 1.00 54.12 C ATOM 271 C GLY A 23 2.245 -0.226 4.824 1.00 4.30 C ATOM 272 O GLY A 23 3.130 0.531 5.225 1.00 10.33 O ATOM 0 H GLY A 23 3.871 -2.193 4.928 1.00 13.52 H new ATOM 0 HA2 GLY A 23 3.045 -0.672 2.891 1.00 54.12 H new ATOM 0 HA3 GLY A 23 1.563 -1.527 3.269 1.00 54.12 H new ATOM 276 N HIS A 24 1.022 -0.249 5.345 1.00 64.25 N ATOM 277 CA HIS A 24 0.642 0.633 6.442 1.00 33.32 C ATOM 278 C HIS A 24 -0.230 -0.105 7.454 1.00 3.14 C ATOM 279 O HIS A 24 -0.372 -1.326 7.393 1.00 71.31 O ATOM 280 CB HIS A 24 -0.103 1.856 5.907 1.00 43.14 C ATOM 281 CG HIS A 24 0.584 2.517 4.751 1.00 20.32 C ATOM 282 ND1 HIS A 24 0.694 2.142 3.455 1.00 73.32 N flip ATOM 283 CD2 HIS A 24 1.265 3.711 4.863 1.00 1.41 C flip ATOM 284 CE1 HIS A 24 1.431 3.108 2.814 1.00 2.21 C flip ATOM 285 NE2 HIS A 24 1.762 4.043 3.685 1.00 74.34 N flip ATOM 0 H HIS A 24 0.278 -0.869 5.025 1.00 64.25 H new ATOM 0 HA HIS A 24 1.552 0.962 6.943 1.00 33.32 H new ATOM 0 HB2 HIS A 24 -1.105 1.556 5.600 1.00 43.14 H new ATOM 0 HB3 HIS A 24 -0.220 2.581 6.712 1.00 43.14 H new ATOM 0 HD2 HIS A 24 1.375 4.285 5.771 1.00 1.41 H new ATOM 0 HE1 HIS A 24 1.697 3.103 1.767 1.00 2.21 H new ATOM 0 HE2 HIS A 24 2.309 4.880 3.483 1.00 74.34 H new ATOM 293 N PHE A 25 -0.810 0.645 8.386 1.00 61.23 N ATOM 294 CA PHE A 25 -1.666 0.062 9.412 1.00 22.15 C ATOM 295 C PHE A 25 -3.130 0.412 9.163 1.00 1.44 C ATOM 296 O PHE A 25 -4.032 -0.323 9.564 1.00 31.12 O ATOM 297 CB PHE A 25 -1.241 0.551 10.799 1.00 52.34 C ATOM 298 CG PHE A 25 -2.156 0.098 11.901 1.00 64.25 C ATOM 299 CD1 PHE A 25 -3.251 0.863 12.269 1.00 62.44 C ATOM 300 CD2 PHE A 25 -1.920 -1.093 12.568 1.00 74.41 C ATOM 301 CE1 PHE A 25 -4.093 0.448 13.283 1.00 73.03 C ATOM 302 CE2 PHE A 25 -2.760 -1.513 13.583 1.00 63.44 C ATOM 303 CZ PHE A 25 -3.848 -0.742 13.940 1.00 72.03 C ATOM 0 H PHE A 25 -0.703 1.657 8.451 1.00 61.23 H new ATOM 0 HA PHE A 25 -1.558 -1.022 9.367 1.00 22.15 H new ATOM 0 HB2 PHE A 25 -0.232 0.196 11.007 1.00 52.34 H new ATOM 0 HB3 PHE A 25 -1.202 1.640 10.795 1.00 52.34 H new ATOM 0 HD1 PHE A 25 -3.449 1.794 11.758 1.00 62.44 H new ATOM 0 HD2 PHE A 25 -1.071 -1.700 12.292 1.00 74.41 H new ATOM 0 HE1 PHE A 25 -4.942 1.054 13.562 1.00 73.03 H new ATOM 0 HE2 PHE A 25 -2.565 -2.443 14.096 1.00 63.44 H new ATOM 0 HZ PHE A 25 -4.506 -1.069 14.731 1.00 72.03 H new ATOM 313 N ARG A 26 -3.357 1.541 8.500 1.00 52.22 N ATOM 314 CA ARG A 26 -4.711 1.991 8.199 1.00 61.05 C ATOM 315 C ARG A 26 -5.214 1.369 6.899 1.00 1.11 C ATOM 316 O ARG A 26 -6.322 0.836 6.843 1.00 51.11 O ATOM 317 CB ARG A 26 -4.753 3.517 8.096 1.00 32.31 C ATOM 318 CG ARG A 26 -6.114 4.111 8.419 1.00 54.34 C ATOM 319 CD ARG A 26 -6.995 4.191 7.181 1.00 3.22 C ATOM 320 NE ARG A 26 -8.404 4.361 7.522 1.00 15.25 N ATOM 321 CZ ARG A 26 -8.946 5.530 7.847 1.00 74.14 C ATOM 322 NH1 ARG A 26 -8.201 6.626 7.873 1.00 65.30 N ATOM 323 NH2 ARG A 26 -10.237 5.604 8.145 1.00 52.12 N ATOM 0 H ARG A 26 -2.621 2.161 8.161 1.00 52.22 H new ATOM 0 HA ARG A 26 -5.363 1.670 9.012 1.00 61.05 H new ATOM 0 HB2 ARG A 26 -4.011 3.939 8.774 1.00 32.31 H new ATOM 0 HB3 ARG A 26 -4.467 3.813 7.087 1.00 32.31 H new ATOM 0 HG2 ARG A 26 -6.606 3.504 9.179 1.00 54.34 H new ATOM 0 HG3 ARG A 26 -5.986 5.108 8.841 1.00 54.34 H new ATOM 0 HD2 ARG A 26 -6.670 5.024 6.558 1.00 3.22 H new ATOM 0 HD3 ARG A 26 -6.872 3.284 6.589 1.00 3.22 H new ATOM 0 HE ARG A 26 -9.006 3.537 7.510 1.00 15.25 H new ATOM 0 HH11 ARG A 26 -7.209 6.574 7.643 1.00 65.30 H new ATOM 0 HH12 ARG A 26 -8.620 7.522 8.123 1.00 65.30 H new ATOM 0 HH21 ARG A 26 -10.814 4.763 8.125 1.00 52.12 H new ATOM 0 HH22 ARG A 26 -10.652 6.502 8.394 1.00 52.12 H new ATOM 337 N TRP A 27 -4.393 1.442 5.858 1.00 24.21 N ATOM 338 CA TRP A 27 -4.755 0.886 4.559 1.00 44.41 C ATOM 339 C TRP A 27 -4.184 -0.517 4.389 1.00 63.04 C ATOM 340 O TRP A 27 -4.924 -1.499 4.355 1.00 13.22 O ATOM 341 CB TRP A 27 -4.252 1.795 3.435 1.00 33.52 C ATOM 342 CG TRP A 27 -4.553 3.245 3.664 1.00 22.14 C ATOM 343 CD1 TRP A 27 -5.775 3.798 3.919 1.00 11.31 C ATOM 344 CD2 TRP A 27 -3.614 4.326 3.658 1.00 72.05 C ATOM 345 NE1 TRP A 27 -5.653 5.158 4.071 1.00 2.51 N ATOM 346 CE2 TRP A 27 -4.337 5.507 3.916 1.00 32.02 C ATOM 347 CE3 TRP A 27 -2.233 4.411 3.460 1.00 14.33 C ATOM 348 CZ2 TRP A 27 -3.724 6.755 3.981 1.00 54.53 C ATOM 349 CZ3 TRP A 27 -1.627 5.651 3.524 1.00 2.24 C ATOM 350 CH2 TRP A 27 -2.371 6.810 3.784 1.00 73.45 C ATOM 0 H TRP A 27 -3.473 1.880 5.888 1.00 24.21 H new ATOM 0 HA TRP A 27 -5.842 0.824 4.508 1.00 44.41 H new ATOM 0 HB2 TRP A 27 -3.175 1.667 3.329 1.00 33.52 H new ATOM 0 HB3 TRP A 27 -4.704 1.482 2.494 1.00 33.52 H new ATOM 0 HD1 TRP A 27 -6.701 3.247 3.991 1.00 11.31 H new ATOM 0 HE1 TRP A 27 -6.418 5.803 4.267 1.00 2.51 H new ATOM 0 HE3 TRP A 27 -1.650 3.524 3.261 1.00 14.33 H new ATOM 0 HZ2 TRP A 27 -4.296 7.649 4.180 1.00 54.53 H new ATOM 0 HZ3 TRP A 27 -0.561 5.729 3.371 1.00 2.24 H new ATOM 0 HH2 TRP A 27 -1.867 7.764 3.830 1.00 73.45 H new ATOM 361 N GLY A 28 -2.861 -0.605 4.281 1.00 12.35 N ATOM 362 CA GLY A 28 -2.214 -1.893 4.116 1.00 32.11 C ATOM 363 C GLY A 28 -1.691 -2.103 2.709 1.00 2.40 C ATOM 364 O GLY A 28 -1.669 -3.227 2.208 1.00 42.11 O ATOM 0 H GLY A 28 -2.226 0.193 4.305 1.00 12.35 H new ATOM 0 HA2 GLY A 28 -1.389 -1.975 4.823 1.00 32.11 H new ATOM 0 HA3 GLY A 28 -2.922 -2.685 4.359 1.00 32.11 H new ATOM 368 N VAL A 29 -1.269 -1.017 2.068 1.00 13.12 N ATOM 369 CA VAL A 29 -0.744 -1.087 0.710 1.00 51.42 C ATOM 370 C VAL A 29 0.335 -0.034 0.483 1.00 1.23 C ATOM 371 O VAL A 29 0.044 1.159 0.394 1.00 24.14 O ATOM 372 CB VAL A 29 -1.860 -0.895 -0.334 1.00 13.40 C ATOM 373 CG1 VAL A 29 -2.725 -2.143 -0.427 1.00 43.43 C ATOM 374 CG2 VAL A 29 -2.704 0.324 0.007 1.00 12.31 C ATOM 0 H VAL A 29 -1.281 -0.079 2.468 1.00 13.12 H new ATOM 0 HA VAL A 29 -0.310 -2.080 0.589 1.00 51.42 H new ATOM 0 HB VAL A 29 -1.398 -0.729 -1.307 1.00 13.40 H new ATOM 0 HG11 VAL A 29 -3.508 -1.989 -1.169 1.00 43.43 H new ATOM 0 HG12 VAL A 29 -2.108 -2.992 -0.721 1.00 43.43 H new ATOM 0 HG13 VAL A 29 -3.180 -2.344 0.543 1.00 43.43 H new ATOM 0 HG21 VAL A 29 -3.488 0.445 -0.741 1.00 12.31 H new ATOM 0 HG22 VAL A 29 -3.157 0.189 0.989 1.00 12.31 H new ATOM 0 HG23 VAL A 29 -2.073 1.212 0.018 1.00 12.31 H new TER 384 VAL A 29