USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 16 THR OG1 : rot 64:sc= 0.842 USER MOD Set 1.2: A 18 SER OG : rot -143:sc= 0.956 USER MOD Set 1.3: A 23 THR OG1 : rot -112:sc= 1.83 USER MOD Single : A 1 CYS N :NH3+ -164:sc= -0.092 (180deg=-0.219) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.11 K(o=1.1,f=-0.093) USER MOD Single : A 12 THR OG1 : rot 88:sc= 1.28 USER MOD Single : A 25 ASN : amide:sc= -0.67 X(o=-0.67,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.853 2.003 -5.718 1.00 0.00 N ATOM 2 CA CYS A 1 4.275 0.620 -5.544 1.00 0.00 C ATOM 3 C CYS A 1 3.927 -0.188 -6.780 1.00 0.00 C ATOM 4 O CYS A 1 4.510 -1.239 -7.028 1.00 0.00 O ATOM 5 CB CYS A 1 3.591 0.013 -4.310 1.00 0.00 C ATOM 6 SG CYS A 1 3.662 1.097 -2.849 1.00 0.00 S ATOM 0 H3 CYS A 1 4.323 2.601 -5.009 1.00 0.00 H new ATOM 0 HA CYS A 1 5.355 0.596 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.549 -0.199 -4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.064 -0.940 -4.072 1.00 0.00 H new ATOM 11 N GLY A 2 2.941 0.299 -7.534 1.00 0.00 N ATOM 12 CA GLY A 2 2.492 -0.416 -8.715 1.00 0.00 C ATOM 13 C GLY A 2 1.888 -1.733 -8.298 1.00 0.00 C ATOM 14 O GLY A 2 1.975 -2.738 -9.000 1.00 0.00 O ATOM 0 H GLY A 2 2.448 1.172 -7.347 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.757 0.179 -9.257 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.329 -0.585 -9.393 1.00 0.00 H new ATOM 18 N GLU A 3 1.307 -1.706 -7.109 1.00 0.00 N ATOM 19 CA GLU A 3 0.708 -2.870 -6.501 1.00 0.00 C ATOM 20 C GLU A 3 -0.653 -2.523 -5.924 1.00 0.00 C ATOM 21 O GLU A 3 -0.883 -1.395 -5.475 1.00 0.00 O ATOM 22 CB GLU A 3 1.640 -3.376 -5.400 1.00 0.00 C ATOM 23 CG GLU A 3 1.107 -4.556 -4.621 1.00 0.00 C ATOM 24 CD GLU A 3 2.129 -5.129 -3.666 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.677 -4.368 -2.837 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.380 -6.345 -3.729 1.00 0.00 O ATOM 0 H GLU A 3 1.241 -0.864 -6.538 1.00 0.00 H new ATOM 0 HA GLU A 3 0.566 -3.648 -7.251 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.594 -3.654 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.839 -2.559 -4.706 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.224 -4.248 -4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.789 -5.333 -5.317 1.00 0.00 H new ATOM 33 N THR A 4 -1.544 -3.493 -5.928 1.00 0.00 N ATOM 34 CA THR A 4 -2.878 -3.305 -5.395 1.00 0.00 C ATOM 35 C THR A 4 -3.073 -4.137 -4.142 1.00 0.00 C ATOM 36 O THR A 4 -2.573 -5.256 -4.045 1.00 0.00 O ATOM 37 CB THR A 4 -3.970 -3.689 -6.410 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.670 -4.958 -7.005 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.112 -2.633 -7.497 1.00 0.00 C ATOM 0 H THR A 4 -1.366 -4.427 -6.298 1.00 0.00 H new ATOM 0 HA THR A 4 -2.973 -2.244 -5.165 1.00 0.00 H new ATOM 0 HB THR A 4 -4.915 -3.755 -5.872 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.372 -5.192 -7.647 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.891 -2.934 -8.197 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.381 -1.679 -7.044 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.166 -2.529 -8.029 1.00 0.00 H new ATOM 47 N CYS A 5 -3.824 -3.609 -3.194 1.00 0.00 N ATOM 48 CA CYS A 5 -4.094 -4.344 -1.972 1.00 0.00 C ATOM 49 C CYS A 5 -5.574 -4.628 -1.874 1.00 0.00 C ATOM 50 O CYS A 5 -6.203 -4.436 -0.836 1.00 0.00 O ATOM 51 CB CYS A 5 -3.584 -3.621 -0.721 1.00 0.00 C ATOM 52 SG CYS A 5 -4.418 -2.055 -0.310 1.00 0.00 S ATOM 0 H CYS A 5 -4.254 -2.685 -3.244 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.545 -5.285 -2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.681 -4.296 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.520 -3.421 -0.849 1.00 0.00 H new ATOM 57 N VAL A 6 -6.119 -5.103 -2.982 1.00 0.00 N ATOM 58 CA VAL A 6 -7.530 -5.446 -3.065 1.00 0.00 C ATOM 59 C VAL A 6 -7.869 -6.474 -1.988 1.00 0.00 C ATOM 60 O VAL A 6 -8.965 -6.472 -1.431 1.00 0.00 O ATOM 61 CB VAL A 6 -7.899 -6.005 -4.456 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.407 -6.097 -4.615 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.297 -5.145 -5.558 1.00 0.00 C ATOM 0 H VAL A 6 -5.599 -5.261 -3.845 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.109 -4.536 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.484 -7.009 -4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.645 -6.493 -5.602 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.814 -6.759 -3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.845 -5.105 -4.507 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.569 -5.556 -6.530 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.679 -4.127 -5.475 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.212 -5.135 -5.459 1.00 0.00 H new ATOM 73 N GLY A 7 -6.898 -7.329 -1.684 1.00 0.00 N ATOM 74 CA GLY A 7 -7.079 -8.330 -0.654 1.00 0.00 C ATOM 75 C GLY A 7 -6.472 -7.898 0.671 1.00 0.00 C ATOM 76 O GLY A 7 -6.168 -8.734 1.519 1.00 0.00 O ATOM 0 H GLY A 7 -5.984 -7.344 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.143 -8.524 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.622 -9.267 -0.974 1.00 0.00 H new ATOM 80 N GLY A 8 -6.296 -6.586 0.840 1.00 0.00 N ATOM 81 CA GLY A 8 -5.730 -6.048 2.066 1.00 0.00 C ATOM 82 C GLY A 8 -4.323 -6.540 2.324 1.00 0.00 C ATOM 83 O GLY A 8 -3.965 -6.850 3.459 1.00 0.00 O ATOM 0 H GLY A 8 -6.538 -5.883 0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.726 -4.959 2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.367 -6.323 2.907 1.00 0.00 H new ATOM 87 N THR A 9 -3.523 -6.621 1.272 1.00 0.00 N ATOM 88 CA THR A 9 -2.156 -7.096 1.396 1.00 0.00 C ATOM 89 C THR A 9 -1.239 -6.435 0.372 1.00 0.00 C ATOM 90 O THR A 9 -1.647 -6.167 -0.756 1.00 0.00 O ATOM 91 CB THR A 9 -2.094 -8.626 1.222 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.301 -9.095 0.598 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.905 -9.321 2.563 1.00 0.00 C ATOM 0 H THR A 9 -3.798 -6.364 0.324 1.00 0.00 H new ATOM 0 HA THR A 9 -1.812 -6.829 2.395 1.00 0.00 H new ATOM 0 HB THR A 9 -1.239 -8.863 0.589 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.256 -10.068 0.488 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.865 -10.400 2.411 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.975 -8.984 3.020 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.740 -9.078 3.220 1.00 0.00 H new ATOM 101 N CYS A 10 -0.001 -6.185 0.779 1.00 0.00 N ATOM 102 CA CYS A 10 0.996 -5.571 -0.088 1.00 0.00 C ATOM 103 C CYS A 10 2.324 -6.292 0.082 1.00 0.00 C ATOM 104 O CYS A 10 2.759 -6.547 1.208 1.00 0.00 O ATOM 105 CB CYS A 10 1.181 -4.083 0.235 1.00 0.00 C ATOM 106 SG CYS A 10 -0.329 -3.071 0.078 1.00 0.00 S ATOM 0 H CYS A 10 0.339 -6.401 1.716 1.00 0.00 H new ATOM 0 HA CYS A 10 0.648 -5.655 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.558 -3.991 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.945 -3.675 -0.426 1.00 0.00 H new ATOM 111 N ASN A 11 2.956 -6.618 -1.029 1.00 0.00 N ATOM 112 CA ASN A 11 4.236 -7.310 -1.018 1.00 0.00 C ATOM 113 C ASN A 11 5.374 -6.306 -0.944 1.00 0.00 C ATOM 114 O ASN A 11 6.426 -6.588 -0.367 1.00 0.00 O ATOM 115 CB ASN A 11 4.388 -8.177 -2.269 1.00 0.00 C ATOM 116 CG ASN A 11 3.321 -9.249 -2.373 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.383 -10.276 -1.698 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.316 -8.998 -3.196 1.00 0.00 N ATOM 0 H ASN A 11 2.601 -6.413 -1.963 1.00 0.00 H new ATOM 0 HA ASN A 11 4.271 -7.954 -0.139 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.346 -7.541 -3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.371 -8.648 -2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.553 -9.669 -3.289 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.304 -8.134 -3.737 1.00 0.00 H new ATOM 125 N THR A 12 5.161 -5.138 -1.543 1.00 0.00 N ATOM 126 CA THR A 12 6.171 -4.090 -1.554 1.00 0.00 C ATOM 127 C THR A 12 6.460 -3.604 -0.136 1.00 0.00 C ATOM 128 O THR A 12 5.579 -3.067 0.544 1.00 0.00 O ATOM 129 CB THR A 12 5.730 -2.891 -2.404 1.00 0.00 C ATOM 130 OG1 THR A 12 4.990 -3.339 -3.547 1.00 0.00 O ATOM 131 CG2 THR A 12 6.941 -2.095 -2.872 1.00 0.00 C ATOM 0 H THR A 12 4.297 -4.895 -2.027 1.00 0.00 H new ATOM 0 HA THR A 12 7.072 -4.522 -1.989 1.00 0.00 H new ATOM 0 HB THR A 12 5.097 -2.252 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.042 -3.417 -3.313 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.610 -1.248 -3.473 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.494 -1.731 -2.006 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.588 -2.735 -3.472 1.00 0.00 H new ATOM 139 N PRO A 13 7.700 -3.788 0.338 1.00 0.00 N ATOM 140 CA PRO A 13 8.094 -3.374 1.680 1.00 0.00 C ATOM 141 C PRO A 13 8.054 -1.864 1.855 1.00 0.00 C ATOM 142 O PRO A 13 8.808 -1.129 1.219 1.00 0.00 O ATOM 143 CB PRO A 13 9.530 -3.886 1.822 1.00 0.00 C ATOM 144 CG PRO A 13 9.710 -4.876 0.721 1.00 0.00 C ATOM 145 CD PRO A 13 8.808 -4.423 -0.388 1.00 0.00 C ATOM 0 HA PRO A 13 7.415 -3.771 2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.248 -3.070 1.738 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.687 -4.349 2.796 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.748 -4.910 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.448 -5.881 1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.308 -3.723 -1.057 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.466 -5.258 -0.999 1.00 0.00 H new ATOM 153 N GLY A 14 7.162 -1.416 2.719 1.00 0.00 N ATOM 154 CA GLY A 14 7.024 0.001 2.972 1.00 0.00 C ATOM 155 C GLY A 14 5.733 0.540 2.411 1.00 0.00 C ATOM 156 O GLY A 14 5.377 1.696 2.641 1.00 0.00 O ATOM 0 H GLY A 14 6.528 -2.010 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.060 0.185 4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.865 0.534 2.529 1.00 0.00 H new ATOM 160 N CYS A 15 5.032 -0.297 1.666 1.00 0.00 N ATOM 161 CA CYS A 15 3.773 0.109 1.068 1.00 0.00 C ATOM 162 C CYS A 15 2.593 -0.208 1.977 1.00 0.00 C ATOM 163 O CYS A 15 2.358 -1.358 2.347 1.00 0.00 O ATOM 164 CB CYS A 15 3.602 -0.541 -0.302 1.00 0.00 C ATOM 165 SG CYS A 15 4.802 0.071 -1.527 1.00 0.00 S ATOM 0 H CYS A 15 5.311 -1.256 1.462 1.00 0.00 H new ATOM 0 HA CYS A 15 3.796 1.191 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.710 -1.621 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.591 -0.353 -0.665 1.00 0.00 H new ATOM 170 N THR A 16 1.853 0.832 2.318 1.00 0.00 N ATOM 171 CA THR A 16 0.684 0.716 3.164 1.00 0.00 C ATOM 172 C THR A 16 -0.555 0.472 2.317 1.00 0.00 C ATOM 173 O THR A 16 -0.689 1.036 1.231 1.00 0.00 O ATOM 174 CB THR A 16 0.495 1.993 4.000 1.00 0.00 C ATOM 175 OG1 THR A 16 0.852 3.145 3.221 1.00 0.00 O ATOM 176 CG2 THR A 16 1.344 1.945 5.261 1.00 0.00 C ATOM 0 H THR A 16 2.049 1.785 2.013 1.00 0.00 H new ATOM 0 HA THR A 16 0.831 -0.129 3.837 1.00 0.00 H new ATOM 0 HB THR A 16 -0.554 2.060 4.290 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.246 3.223 2.455 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.194 2.859 5.836 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.052 1.085 5.864 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.396 1.857 4.988 1.00 0.00 H new ATOM 184 N CYS A 17 -1.457 -0.366 2.794 1.00 0.00 N ATOM 185 CA CYS A 17 -2.663 -0.649 2.041 1.00 0.00 C ATOM 186 C CYS A 17 -3.608 0.544 2.060 1.00 0.00 C ATOM 187 O CYS A 17 -3.868 1.144 3.102 1.00 0.00 O ATOM 188 CB CYS A 17 -3.384 -1.890 2.567 1.00 0.00 C ATOM 189 SG CYS A 17 -4.913 -2.300 1.650 1.00 0.00 S ATOM 0 H CYS A 17 -1.380 -0.856 3.685 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.357 -0.845 1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.704 -2.741 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.631 -1.737 3.617 1.00 0.00 H new ATOM 194 N SER A 18 -4.115 0.859 0.893 1.00 0.00 N ATOM 195 CA SER A 18 -5.049 1.946 0.696 1.00 0.00 C ATOM 196 C SER A 18 -5.976 1.520 -0.424 1.00 0.00 C ATOM 197 O SER A 18 -5.890 2.022 -1.546 1.00 0.00 O ATOM 198 CB SER A 18 -4.302 3.235 0.347 1.00 0.00 C ATOM 199 OG SER A 18 -3.303 3.514 1.319 1.00 0.00 O ATOM 0 H SER A 18 -3.886 0.358 0.035 1.00 0.00 H new ATOM 0 HA SER A 18 -5.618 2.153 1.602 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.843 3.140 -0.637 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.006 4.066 0.292 1.00 0.00 H new ATOM 0 HG SER A 18 -3.251 4.481 1.467 1.00 0.00 H new ATOM 205 N TRP A 19 -6.796 0.514 -0.099 1.00 0.00 N ATOM 206 CA TRP A 19 -7.723 -0.124 -1.032 1.00 0.00 C ATOM 207 C TRP A 19 -8.202 0.809 -2.144 1.00 0.00 C ATOM 208 O TRP A 19 -8.645 1.930 -1.892 1.00 0.00 O ATOM 209 CB TRP A 19 -8.935 -0.701 -0.289 1.00 0.00 C ATOM 210 CG TRP A 19 -9.587 -1.803 -1.066 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.365 -3.141 -0.929 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.515 -1.656 -2.144 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.103 -3.836 -1.856 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.819 -2.946 -2.612 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.121 -0.556 -2.756 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.697 -3.162 -3.670 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.987 -0.771 -3.805 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.267 -2.064 -4.253 1.00 0.00 C ATOM 0 H TRP A 19 -6.832 0.115 0.839 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.160 -0.928 -1.506 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.620 -1.079 0.684 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.660 0.092 -0.104 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.706 -3.588 -0.199 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.116 -4.850 -1.964 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.914 0.447 -2.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.920 -4.160 -4.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.457 0.073 -4.288 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.949 -2.200 -5.079 1.00 0.00 H new ATOM 229 N PRO A 20 -8.109 0.341 -3.401 1.00 0.00 N ATOM 230 CA PRO A 20 -7.591 -0.984 -3.736 1.00 0.00 C ATOM 231 C PRO A 20 -6.127 -0.972 -4.162 1.00 0.00 C ATOM 232 O PRO A 20 -5.683 -1.865 -4.877 1.00 0.00 O ATOM 233 CB PRO A 20 -8.464 -1.345 -4.933 1.00 0.00 C ATOM 234 CG PRO A 20 -8.706 -0.042 -5.637 1.00 0.00 C ATOM 235 CD PRO A 20 -8.514 1.062 -4.616 1.00 0.00 C ATOM 0 HA PRO A 20 -7.625 -1.670 -2.890 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.964 -2.061 -5.586 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.401 -1.803 -4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.013 0.080 -6.470 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.713 -0.011 -6.053 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.752 1.773 -4.933 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.432 1.628 -4.459 1.00 0.00 H new ATOM 243 N VAL A 21 -5.389 0.045 -3.761 1.00 0.00 N ATOM 244 CA VAL A 21 -3.993 0.166 -4.169 1.00 0.00 C ATOM 245 C VAL A 21 -3.036 0.396 -3.004 1.00 0.00 C ATOM 246 O VAL A 21 -3.373 1.037 -2.015 1.00 0.00 O ATOM 247 CB VAL A 21 -3.842 1.309 -5.191 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.195 0.827 -6.588 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.738 2.474 -4.802 1.00 0.00 C ATOM 0 H VAL A 21 -5.724 0.796 -3.158 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.720 -0.789 -4.617 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.803 1.640 -5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.082 1.648 -7.296 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.530 0.011 -6.870 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.227 0.475 -6.602 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.626 3.278 -5.529 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.777 2.144 -4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.455 2.836 -3.814 1.00 0.00 H new ATOM 259 N CYS A 22 -1.828 -0.133 -3.140 1.00 0.00 N ATOM 260 CA CYS A 22 -0.805 0.014 -2.116 1.00 0.00 C ATOM 261 C CYS A 22 -0.102 1.362 -2.258 1.00 0.00 C ATOM 262 O CYS A 22 0.443 1.682 -3.320 1.00 0.00 O ATOM 263 CB CYS A 22 0.211 -1.130 -2.216 1.00 0.00 C ATOM 264 SG CYS A 22 -0.511 -2.779 -1.925 1.00 0.00 S ATOM 0 H CYS A 22 -1.532 -0.671 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.282 -0.027 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.668 -1.113 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.009 -0.960 -1.493 1.00 0.00 H new ATOM 269 N THR A 23 -0.110 2.144 -1.190 1.00 0.00 N ATOM 270 CA THR A 23 0.535 3.444 -1.195 1.00 0.00 C ATOM 271 C THR A 23 1.938 3.343 -0.627 1.00 0.00 C ATOM 272 O THR A 23 2.185 2.611 0.325 1.00 0.00 O ATOM 273 CB THR A 23 -0.252 4.489 -0.385 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.586 3.967 0.909 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.520 4.900 -1.112 1.00 0.00 C ATOM 0 H THR A 23 -0.558 1.899 -0.307 1.00 0.00 H new ATOM 0 HA THR A 23 0.571 3.770 -2.235 1.00 0.00 H new ATOM 0 HB THR A 23 0.381 5.368 -0.267 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.556 3.839 0.970 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.057 5.639 -0.517 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.261 5.331 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.153 4.026 -1.262 1.00 0.00 H new ATOM 283 N ARG A 24 2.849 4.096 -1.196 1.00 0.00 N ATOM 284 CA ARG A 24 4.213 4.105 -0.723 1.00 0.00 C ATOM 285 C ARG A 24 4.435 5.372 0.076 1.00 0.00 C ATOM 286 O ARG A 24 4.404 6.468 -0.481 1.00 0.00 O ATOM 287 CB ARG A 24 5.197 4.020 -1.891 1.00 0.00 C ATOM 288 CG ARG A 24 6.604 3.636 -1.464 1.00 0.00 C ATOM 289 CD ARG A 24 7.521 3.438 -2.661 1.00 0.00 C ATOM 290 NE ARG A 24 7.806 4.696 -3.353 1.00 0.00 N ATOM 291 CZ ARG A 24 8.588 4.791 -4.430 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.117 3.697 -4.970 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.825 5.980 -4.978 1.00 0.00 N ATOM 0 H ARG A 24 2.670 4.712 -1.989 1.00 0.00 H new ATOM 0 HA ARG A 24 4.387 3.235 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.832 3.289 -2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.229 4.983 -2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.013 4.412 -0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.568 2.718 -0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.457 2.988 -2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.060 2.738 -3.358 1.00 0.00 H new ATOM 0 HE ARG A 24 7.382 5.550 -2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.925 2.782 -4.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.714 3.772 -5.793 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.409 6.819 -4.575 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.423 6.052 -5.801 1.00 0.00 H new ATOM 307 N ASN A 25 4.624 5.199 1.380 1.00 0.00 N ATOM 308 CA ASN A 25 4.835 6.300 2.333 1.00 0.00 C ATOM 309 C ASN A 25 3.832 7.448 2.157 1.00 0.00 C ATOM 310 O ASN A 25 4.145 8.603 2.440 1.00 0.00 O ATOM 311 CB ASN A 25 6.293 6.816 2.302 1.00 0.00 C ATOM 312 CG ASN A 25 6.730 7.436 0.978 1.00 0.00 C ATOM 313 OD1 ASN A 25 6.242 8.482 0.564 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.671 6.788 0.303 1.00 0.00 N ATOM 0 H ASN A 25 4.636 4.278 1.818 1.00 0.00 H new ATOM 0 HA ASN A 25 4.651 5.879 3.321 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.417 7.557 3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.961 5.987 2.536 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.007 7.158 -0.586 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.058 5.920 0.673 1.00 0.00 H new ATOM 321 N GLY A 26 2.610 7.122 1.741 1.00 0.00 N ATOM 322 CA GLY A 26 1.595 8.150 1.595 1.00 0.00 C ATOM 323 C GLY A 26 0.987 8.252 0.204 1.00 0.00 C ATOM 324 O GLY A 26 -0.152 8.695 0.062 1.00 0.00 O ATOM 0 H GLY A 26 2.308 6.177 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.797 7.958 2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.033 9.113 1.857 1.00 0.00 H new ATOM 328 N LEU A 27 1.729 7.871 -0.827 1.00 0.00 N ATOM 329 CA LEU A 27 1.216 7.969 -2.193 1.00 0.00 C ATOM 330 C LEU A 27 1.508 6.702 -2.986 1.00 0.00 C ATOM 331 O LEU A 27 2.588 6.130 -2.874 1.00 0.00 O ATOM 332 CB LEU A 27 1.789 9.202 -2.918 1.00 0.00 C ATOM 333 CG LEU A 27 3.310 9.224 -3.133 1.00 0.00 C ATOM 334 CD1 LEU A 27 3.668 10.216 -4.230 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.041 9.589 -1.849 1.00 0.00 C ATOM 0 H LEU A 27 2.674 7.496 -0.750 1.00 0.00 H new ATOM 0 HA LEU A 27 0.134 8.086 -2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.305 9.281 -3.892 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.511 10.091 -2.351 1.00 0.00 H new ATOM 0 HG LEU A 27 3.623 8.224 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.748 10.224 -4.375 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.180 9.923 -5.159 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.333 11.213 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.116 9.597 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.722 10.577 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.809 8.855 -1.077 1.00 0.00 H new ATOM 347 N PRO A 28 0.536 6.237 -3.788 1.00 0.00 N ATOM 348 CA PRO A 28 0.680 5.016 -4.588 1.00 0.00 C ATOM 349 C PRO A 28 1.821 5.087 -5.594 1.00 0.00 C ATOM 350 O PRO A 28 1.704 5.712 -6.646 1.00 0.00 O ATOM 351 CB PRO A 28 -0.659 4.889 -5.320 1.00 0.00 C ATOM 352 CG PRO A 28 -1.610 5.742 -4.554 1.00 0.00 C ATOM 353 CD PRO A 28 -0.789 6.856 -3.968 1.00 0.00 C ATOM 0 HA PRO A 28 0.919 4.163 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.575 5.224 -6.354 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.995 3.853 -5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.392 6.134 -5.204 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.104 5.168 -3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.744 7.717 -4.635 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.202 7.206 -3.022 1.00 0.00 H new ATOM 361 N VAL A 29 2.914 4.415 -5.263 1.00 0.00 N ATOM 362 CA VAL A 29 4.092 4.357 -6.123 1.00 0.00 C ATOM 363 C VAL A 29 4.714 2.972 -5.984 1.00 0.00 C ATOM 364 O VAL A 29 5.924 2.783 -6.098 1.00 0.00 O ATOM 365 CB VAL A 29 5.157 5.435 -5.767 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.149 5.612 -6.906 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.517 6.771 -5.422 1.00 0.00 C ATOM 0 H VAL A 29 3.011 3.894 -4.392 1.00 0.00 H new ATOM 0 HA VAL A 29 3.771 4.555 -7.146 1.00 0.00 H new ATOM 0 HB VAL A 29 5.689 5.080 -4.884 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.883 6.370 -6.634 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.657 4.667 -7.096 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.619 5.926 -7.805 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.295 7.495 -5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.940 7.129 -6.275 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.857 6.647 -4.564 1.00 0.00 H new TER 377 VAL A 29