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 180:sc= 0.993 USER MOD Set 1.2: A 23 THR OG1 : rot 93:sc= -1.8! USER MOD Single : A 1 CYS N :NH3+ -159:sc= 0 (180deg=-0.208) USER MOD Single : A 4 THR OG1 : rot 26:sc= 0.12 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.495 USER MOD Single : A 11 ASN : amide:sc= -0.441 K(o=-0.44,f=-2.9!) USER MOD Single : A 12 THR OG1 : rot 75:sc= 1 USER MOD Single : A 18 SER OG : rot -66:sc= 1.2 USER MOD Single : A 25 ASN : amide:sc= -1.58 K(o=-1.6,f=-0.85!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.655 -2.704 -2.561 1.00 0.00 N ATOM 2 CA CYS A 1 3.625 -3.529 -1.952 1.00 0.00 C ATOM 3 C CYS A 1 3.027 -4.429 -3.035 1.00 0.00 C ATOM 4 O CYS A 1 3.060 -5.653 -2.918 1.00 0.00 O ATOM 5 CB CYS A 1 2.556 -2.680 -1.261 1.00 0.00 C ATOM 6 SG CYS A 1 3.062 -1.968 0.347 1.00 0.00 S ATOM 0 H3 CYS A 1 5.303 -2.358 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 1 4.066 -4.147 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.270 -1.867 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.668 -3.293 -1.107 1.00 0.00 H new ATOM 11 N GLY A 2 2.495 -3.787 -4.065 1.00 0.00 N ATOM 12 CA GLY A 2 1.890 -4.515 -5.168 1.00 0.00 C ATOM 13 C GLY A 2 0.365 -4.527 -5.046 1.00 0.00 C ATOM 14 O GLY A 2 -0.332 -4.931 -5.975 1.00 0.00 O ATOM 0 H GLY A 2 2.470 -2.772 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.179 -4.056 -6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.265 -5.538 -5.182 1.00 0.00 H new ATOM 18 N GLU A 3 -0.108 -4.080 -3.892 1.00 0.00 N ATOM 19 CA GLU A 3 -1.538 -4.035 -3.636 1.00 0.00 C ATOM 20 C GLU A 3 -2.073 -2.620 -3.865 1.00 0.00 C ATOM 21 O GLU A 3 -1.305 -1.661 -3.902 1.00 0.00 O ATOM 22 CB GLU A 3 -1.858 -4.521 -2.221 1.00 0.00 C ATOM 23 CG GLU A 3 -3.232 -5.191 -2.169 1.00 0.00 C ATOM 24 CD GLU A 3 -3.512 -5.759 -0.776 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.617 -6.462 -0.260 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.615 -5.478 -0.259 1.00 0.00 O ATOM 0 H GLU A 3 0.474 -3.746 -3.124 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.034 -4.708 -4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.093 -5.225 -1.893 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.834 -3.679 -1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.004 -4.468 -2.433 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.279 -5.991 -2.908 1.00 0.00 H new ATOM 33 N THR A 4 -3.388 -2.536 -4.011 1.00 0.00 N ATOM 34 CA THR A 4 -4.035 -1.254 -4.234 1.00 0.00 C ATOM 35 C THR A 4 -5.039 -0.962 -3.117 1.00 0.00 C ATOM 36 O THR A 4 -5.775 -1.850 -2.691 1.00 0.00 O ATOM 37 CB THR A 4 -4.666 -1.280 -5.628 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.614 -2.342 -5.560 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.681 -1.728 -6.709 1.00 0.00 C ATOM 0 H THR A 4 -4.022 -3.334 -3.979 1.00 0.00 H new ATOM 0 HA THR A 4 -3.315 -0.436 -4.202 1.00 0.00 H new ATOM 0 HB THR A 4 -5.046 -0.288 -5.873 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.895 -2.470 -4.630 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.180 -1.729 -7.678 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.835 -1.042 -6.737 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.326 -2.733 -6.483 1.00 0.00 H new ATOM 47 N CYS A 5 -5.036 0.287 -2.675 1.00 0.00 N ATOM 48 CA CYS A 5 -5.937 0.708 -1.616 1.00 0.00 C ATOM 49 C CYS A 5 -7.022 1.593 -2.232 1.00 0.00 C ATOM 50 O CYS A 5 -7.275 2.697 -1.752 1.00 0.00 O ATOM 51 CB CYS A 5 -5.190 1.422 -0.488 1.00 0.00 C ATOM 52 SG CYS A 5 -4.664 3.131 -0.878 1.00 0.00 S ATOM 0 H CYS A 5 -4.424 1.021 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.399 -0.167 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.830 1.446 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.309 0.836 -0.227 1.00 0.00 H new ATOM 57 N VAL A 6 -7.636 1.075 -3.286 1.00 0.00 N ATOM 58 CA VAL A 6 -8.688 1.805 -3.973 1.00 0.00 C ATOM 59 C VAL A 6 -9.821 2.104 -2.989 1.00 0.00 C ATOM 60 O VAL A 6 -10.587 3.046 -3.187 1.00 0.00 O ATOM 61 CB VAL A 6 -9.154 1.020 -5.201 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.524 1.507 -5.676 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.122 1.101 -6.328 1.00 0.00 C ATOM 0 H VAL A 6 -7.425 0.159 -3.681 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.314 2.761 -4.338 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.253 -0.026 -4.912 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.832 0.932 -6.550 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.254 1.373 -4.878 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.464 2.563 -5.939 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.478 0.535 -7.189 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.977 2.143 -6.614 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.175 0.683 -5.985 1.00 0.00 H new ATOM 73 N GLY A 7 -9.892 1.284 -1.951 1.00 0.00 N ATOM 74 CA GLY A 7 -10.918 1.449 -0.936 1.00 0.00 C ATOM 75 C GLY A 7 -10.478 2.454 0.131 1.00 0.00 C ATOM 76 O GLY A 7 -11.309 3.152 0.711 1.00 0.00 O ATOM 0 H GLY A 7 -9.255 0.503 -1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.843 1.789 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.131 0.487 -0.469 1.00 0.00 H new ATOM 80 N GLY A 8 -9.160 2.439 0.393 1.00 0.00 N ATOM 81 CA GLY A 8 -8.600 3.384 1.344 1.00 0.00 C ATOM 82 C GLY A 8 -7.800 2.661 2.429 1.00 0.00 C ATOM 83 O GLY A 8 -7.523 3.230 3.484 1.00 0.00 O ATOM 0 H GLY A 8 -8.488 1.799 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.955 4.091 0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.402 3.962 1.803 1.00 0.00 H new ATOM 87 N THR A 9 -7.451 1.418 2.132 1.00 0.00 N ATOM 88 CA THR A 9 -6.688 0.611 3.070 1.00 0.00 C ATOM 89 C THR A 9 -5.814 -0.395 2.319 1.00 0.00 C ATOM 90 O THR A 9 -6.006 -0.620 1.125 1.00 0.00 O ATOM 91 CB THR A 9 -7.673 -0.044 4.040 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.978 -1.193 4.517 1.00 0.00 O ATOM 93 CG2 THR A 9 -8.900 -0.620 3.329 1.00 0.00 C ATOM 0 H THR A 9 -7.682 0.950 1.256 1.00 0.00 H new ATOM 0 HA THR A 9 -5.998 1.224 3.650 1.00 0.00 H new ATOM 0 HB THR A 9 -7.993 0.688 4.781 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.544 -1.677 5.154 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.567 -1.073 4.063 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.426 0.179 2.806 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.583 -1.377 2.611 1.00 0.00 H new ATOM 101 N CYS A 10 -4.873 -0.975 3.050 1.00 0.00 N ATOM 102 CA CYS A 10 -3.969 -1.952 2.468 1.00 0.00 C ATOM 103 C CYS A 10 -4.032 -3.227 3.312 1.00 0.00 C ATOM 104 O CYS A 10 -4.145 -3.161 4.535 1.00 0.00 O ATOM 105 CB CYS A 10 -2.543 -1.409 2.359 1.00 0.00 C ATOM 106 SG CYS A 10 -2.350 0.023 1.236 1.00 0.00 S ATOM 0 H CYS A 10 -4.717 -0.787 4.040 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.280 -2.177 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.202 -1.121 3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.889 -2.211 2.017 1.00 0.00 H new ATOM 111 N ASN A 11 -3.955 -4.357 2.626 1.00 0.00 N ATOM 112 CA ASN A 11 -4.002 -5.645 3.297 1.00 0.00 C ATOM 113 C ASN A 11 -2.580 -6.076 3.664 1.00 0.00 C ATOM 114 O ASN A 11 -2.322 -6.477 4.798 1.00 0.00 O ATOM 115 CB ASN A 11 -4.601 -6.719 2.387 1.00 0.00 C ATOM 116 CG ASN A 11 -6.077 -6.435 2.101 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.534 -5.304 2.130 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.793 -7.520 1.824 1.00 0.00 N ATOM 0 H ASN A 11 -3.860 -4.408 1.612 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.623 -5.539 4.187 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.046 -6.757 1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.500 -7.697 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.789 -7.435 1.619 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.347 -8.437 1.817 1.00 0.00 H new ATOM 125 N THR A 12 -1.694 -5.977 2.683 1.00 0.00 N ATOM 126 CA THR A 12 -0.305 -6.351 2.889 1.00 0.00 C ATOM 127 C THR A 12 0.268 -5.625 4.107 1.00 0.00 C ATOM 128 O THR A 12 -0.055 -4.463 4.350 1.00 0.00 O ATOM 129 CB THR A 12 0.458 -6.064 1.595 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.019 -7.050 0.684 1.00 0.00 O ATOM 131 CG2 THR A 12 1.954 -6.364 1.719 1.00 0.00 C ATOM 0 H THR A 12 -1.911 -5.643 1.744 1.00 0.00 H new ATOM 0 HA THR A 12 -0.210 -7.414 3.110 1.00 0.00 H new ATOM 0 HB THR A 12 0.319 -5.020 1.316 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.920 -6.809 0.384 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.449 -6.143 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.385 -5.746 2.507 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.095 -7.416 1.965 1.00 0.00 H new ATOM 139 N PRO A 13 1.125 -6.353 4.855 1.00 0.00 N ATOM 140 CA PRO A 13 1.550 -5.894 6.166 1.00 0.00 C ATOM 141 C PRO A 13 2.567 -4.757 6.045 1.00 0.00 C ATOM 142 O PRO A 13 3.534 -4.860 5.291 1.00 0.00 O ATOM 143 CB PRO A 13 2.117 -7.127 6.850 1.00 0.00 C ATOM 144 CG PRO A 13 2.427 -8.114 5.735 1.00 0.00 C ATOM 145 CD PRO A 13 1.517 -7.732 4.578 1.00 0.00 C ATOM 0 HA PRO A 13 0.732 -5.472 6.750 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.016 -6.882 7.416 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.400 -7.547 7.556 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.476 -8.057 5.443 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.241 -9.139 6.057 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.036 -7.812 3.623 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.648 -8.388 4.524 1.00 0.00 H new ATOM 153 N GLY A 14 2.314 -3.697 6.800 1.00 0.00 N ATOM 154 CA GLY A 14 3.195 -2.542 6.788 1.00 0.00 C ATOM 155 C GLY A 14 3.019 -1.732 5.502 1.00 0.00 C ATOM 156 O GLY A 14 3.853 -0.888 5.176 1.00 0.00 O ATOM 0 H GLY A 14 1.511 -3.615 7.424 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.985 -1.911 7.651 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.231 -2.869 6.877 1.00 0.00 H new ATOM 160 N CYS A 15 1.928 -2.016 4.806 1.00 0.00 N ATOM 161 CA CYS A 15 1.631 -1.325 3.563 1.00 0.00 C ATOM 162 C CYS A 15 0.646 -0.194 3.866 1.00 0.00 C ATOM 163 O CYS A 15 -0.411 -0.427 4.450 1.00 0.00 O ATOM 164 CB CYS A 15 1.092 -2.281 2.498 1.00 0.00 C ATOM 165 SG CYS A 15 2.343 -3.397 1.764 1.00 0.00 S ATOM 0 H CYS A 15 1.238 -2.716 5.080 1.00 0.00 H new ATOM 0 HA CYS A 15 2.548 -0.906 3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.301 -2.886 2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.636 -1.694 1.700 1.00 0.00 H new ATOM 170 N THR A 16 1.027 1.006 3.455 1.00 0.00 N ATOM 171 CA THR A 16 0.191 2.174 3.675 1.00 0.00 C ATOM 172 C THR A 16 -0.691 2.436 2.453 1.00 0.00 C ATOM 173 O THR A 16 -0.381 1.985 1.351 1.00 0.00 O ATOM 174 CB THR A 16 1.103 3.350 4.030 1.00 0.00 C ATOM 175 OG1 THR A 16 1.713 3.702 2.791 1.00 0.00 O ATOM 176 CG2 THR A 16 2.277 2.932 4.918 1.00 0.00 C ATOM 0 H THR A 16 1.904 1.195 2.970 1.00 0.00 H new ATOM 0 HA THR A 16 -0.497 2.017 4.506 1.00 0.00 H new ATOM 0 HB THR A 16 0.522 4.121 4.536 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.320 4.459 2.929 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.893 3.803 5.141 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.897 2.509 5.848 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.878 2.186 4.399 1.00 0.00 H new ATOM 184 N CYS A 17 -1.773 3.164 2.688 1.00 0.00 N ATOM 185 CA CYS A 17 -2.701 3.492 1.620 1.00 0.00 C ATOM 186 C CYS A 17 -2.145 4.692 0.851 1.00 0.00 C ATOM 187 O CYS A 17 -2.373 5.839 1.232 1.00 0.00 O ATOM 188 CB CYS A 17 -4.109 3.761 2.156 1.00 0.00 C ATOM 189 SG CYS A 17 -5.370 4.087 0.872 1.00 0.00 S ATOM 0 H CYS A 17 -2.027 3.536 3.603 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.796 2.642 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.427 2.903 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.068 4.616 2.831 1.00 0.00 H new ATOM 194 N SER A 18 -1.425 4.386 -0.219 1.00 0.00 N ATOM 195 CA SER A 18 -0.939 5.422 -1.115 1.00 0.00 C ATOM 196 C SER A 18 -1.827 5.497 -2.358 1.00 0.00 C ATOM 197 O SER A 18 -1.377 5.206 -3.465 1.00 0.00 O ATOM 198 CB SER A 18 0.516 5.165 -1.516 1.00 0.00 C ATOM 199 OG SER A 18 0.846 5.790 -2.753 1.00 0.00 O ATOM 0 H SER A 18 -1.167 3.436 -0.485 1.00 0.00 H new ATOM 0 HA SER A 18 -0.980 6.376 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.179 5.536 -0.734 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.686 4.091 -1.595 1.00 0.00 H new ATOM 0 HG SER A 18 0.339 5.368 -3.478 1.00 0.00 H new ATOM 205 N TRP A 19 -3.072 5.889 -2.134 1.00 0.00 N ATOM 206 CA TRP A 19 -4.061 5.884 -3.198 1.00 0.00 C ATOM 207 C TRP A 19 -3.361 6.291 -4.496 1.00 0.00 C ATOM 208 O TRP A 19 -2.415 7.075 -4.476 1.00 0.00 O ATOM 209 CB TRP A 19 -5.246 6.788 -2.850 1.00 0.00 C ATOM 210 CG TRP A 19 -6.612 6.162 -3.140 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.327 5.342 -2.358 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.403 6.341 -4.334 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.516 4.981 -2.957 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.564 5.608 -4.197 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.147 7.098 -5.491 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.560 5.559 -5.180 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.152 7.038 -6.463 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.326 6.305 -6.341 1.00 0.00 C ATOM 0 H TRP A 19 -3.419 6.212 -1.231 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.483 4.887 -3.327 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.194 7.047 -1.793 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.157 7.718 -3.411 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.012 5.006 -1.381 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.229 4.367 -2.563 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.246 7.680 -5.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.460 4.977 -5.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.005 7.601 -7.373 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.055 6.311 -7.138 1.00 0.00 H new ATOM 229 N PRO A 20 -3.867 5.723 -5.624 1.00 0.00 N ATOM 230 CA PRO A 20 -4.867 4.671 -5.549 1.00 0.00 C ATOM 231 C PRO A 20 -4.235 3.344 -5.123 1.00 0.00 C ATOM 232 O PRO A 20 -4.942 2.391 -4.801 1.00 0.00 O ATOM 233 CB PRO A 20 -5.485 4.616 -6.936 1.00 0.00 C ATOM 234 CG PRO A 20 -4.499 5.312 -7.860 1.00 0.00 C ATOM 235 CD PRO A 20 -3.503 6.067 -6.995 1.00 0.00 C ATOM 0 HA PRO A 20 -5.630 4.868 -4.796 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.652 3.585 -7.248 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.454 5.115 -6.952 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.985 4.584 -8.488 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.020 5.997 -8.528 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.479 5.770 -7.219 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.567 7.142 -7.164 1.00 0.00 H new ATOM 243 N VAL A 21 -2.910 3.325 -5.136 1.00 0.00 N ATOM 244 CA VAL A 21 -2.177 2.095 -4.891 1.00 0.00 C ATOM 245 C VAL A 21 -1.677 2.084 -3.445 1.00 0.00 C ATOM 246 O VAL A 21 -1.925 3.024 -2.692 1.00 0.00 O ATOM 247 CB VAL A 21 -1.049 1.945 -5.915 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.161 2.798 -5.527 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.653 0.477 -6.083 1.00 0.00 C ATOM 0 H VAL A 21 -2.325 4.142 -5.312 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.829 1.230 -5.016 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.418 2.305 -6.875 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.948 2.673 -6.271 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.133 3.847 -5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.531 2.482 -4.551 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.150 0.398 -6.816 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.312 0.080 -5.127 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.515 -0.095 -6.426 1.00 0.00 H new ATOM 259 N CYS A 22 -0.982 1.009 -3.101 1.00 0.00 N ATOM 260 CA CYS A 22 -0.445 0.863 -1.759 1.00 0.00 C ATOM 261 C CYS A 22 1.047 1.199 -1.799 1.00 0.00 C ATOM 262 O CYS A 22 1.638 1.291 -2.875 1.00 0.00 O ATOM 263 CB CYS A 22 -0.700 -0.537 -1.197 1.00 0.00 C ATOM 264 SG CYS A 22 -2.430 -0.858 -0.693 1.00 0.00 S ATOM 0 H CYS A 22 -0.779 0.231 -3.729 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.953 1.552 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.413 -1.273 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.051 -0.691 -0.335 1.00 0.00 H new ATOM 269 N THR A 23 1.614 1.372 -0.615 1.00 0.00 N ATOM 270 CA THR A 23 3.027 1.695 -0.501 1.00 0.00 C ATOM 271 C THR A 23 3.630 1.023 0.734 1.00 0.00 C ATOM 272 O THR A 23 2.902 0.547 1.604 1.00 0.00 O ATOM 273 CB THR A 23 3.163 3.219 -0.491 1.00 0.00 C ATOM 274 OG1 THR A 23 1.969 3.671 0.142 1.00 0.00 O ATOM 275 CG2 THR A 23 3.093 3.823 -1.895 1.00 0.00 C ATOM 0 H THR A 23 1.121 1.295 0.275 1.00 0.00 H new ATOM 0 HA THR A 23 3.591 1.309 -1.350 1.00 0.00 H new ATOM 0 HB THR A 23 4.109 3.495 -0.024 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.127 3.772 1.104 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.195 4.906 -1.831 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.900 3.418 -2.506 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.134 3.575 -2.350 1.00 0.00 H new ATOM 283 N ARG A 24 4.954 1.005 0.770 1.00 0.00 N ATOM 284 CA ARG A 24 5.664 0.398 1.884 1.00 0.00 C ATOM 285 C ARG A 24 6.810 1.303 2.339 1.00 0.00 C ATOM 286 O ARG A 24 7.712 1.607 1.560 1.00 0.00 O ATOM 287 CB ARG A 24 6.226 -0.971 1.499 1.00 0.00 C ATOM 288 CG ARG A 24 7.215 -1.474 2.552 1.00 0.00 C ATOM 289 CD ARG A 24 7.229 -3.003 2.606 1.00 0.00 C ATOM 290 NE ARG A 24 8.554 -3.481 3.062 1.00 0.00 N ATOM 291 CZ ARG A 24 8.898 -4.774 3.145 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.018 -5.725 2.804 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.122 -5.115 3.570 1.00 0.00 N ATOM 0 H ARG A 24 5.554 1.401 0.046 1.00 0.00 H new ATOM 0 HA ARG A 24 4.953 0.269 2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.410 -1.686 1.391 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.722 -0.905 0.531 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.215 -1.106 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.945 -1.075 3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.452 -3.358 3.283 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.005 -3.412 1.621 1.00 0.00 H new ATOM 0 HE ARG A 24 9.248 -2.783 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.086 -5.465 2.481 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.280 -6.709 2.867 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.792 -4.391 3.830 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.384 -6.099 3.633 1.00 0.00 H new ATOM 307 N ASN A 25 6.738 1.708 3.598 1.00 0.00 N ATOM 308 CA ASN A 25 7.759 2.572 4.166 1.00 0.00 C ATOM 309 C ASN A 25 7.876 3.841 3.319 1.00 0.00 C ATOM 310 O ASN A 25 8.925 4.483 3.297 1.00 0.00 O ATOM 311 CB ASN A 25 9.124 1.881 4.173 1.00 0.00 C ATOM 312 CG ASN A 25 10.088 2.581 5.133 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.096 3.793 5.273 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.899 1.752 5.785 1.00 0.00 N ATOM 0 H ASN A 25 5.988 1.454 4.241 1.00 0.00 H new ATOM 0 HA ASN A 25 7.469 2.808 5.190 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.006 0.838 4.467 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.542 1.883 3.166 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.580 2.121 6.449 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.840 0.747 5.621 1.00 0.00 H new ATOM 321 N GLY A 26 6.784 4.166 2.643 1.00 0.00 N ATOM 322 CA GLY A 26 6.750 5.346 1.797 1.00 0.00 C ATOM 323 C GLY A 26 7.431 5.078 0.454 1.00 0.00 C ATOM 324 O GLY A 26 7.959 5.995 -0.173 1.00 0.00 O ATOM 0 H GLY A 26 5.915 3.632 2.664 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.716 5.649 1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.247 6.174 2.302 1.00 0.00 H new ATOM 328 N LEU A 27 7.397 3.816 0.051 1.00 0.00 N ATOM 329 CA LEU A 27 8.005 3.415 -1.207 1.00 0.00 C ATOM 330 C LEU A 27 7.193 2.271 -1.818 1.00 0.00 C ATOM 331 O LEU A 27 6.857 1.308 -1.131 1.00 0.00 O ATOM 332 CB LEU A 27 9.484 3.080 -1.004 1.00 0.00 C ATOM 333 CG LEU A 27 10.352 4.199 -0.425 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.704 3.658 0.043 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.509 5.346 -1.426 1.00 0.00 C ATOM 0 H LEU A 27 6.958 3.058 0.573 1.00 0.00 H new ATOM 0 HA LEU A 27 7.984 4.238 -1.921 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.553 2.215 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.904 2.782 -1.965 1.00 0.00 H new ATOM 0 HG LEU A 27 9.846 4.604 0.452 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.301 4.474 0.450 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.547 2.904 0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.229 3.210 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.130 6.128 -0.989 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.981 4.973 -2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.528 5.755 -1.668 1.00 0.00 H new ATOM 347 N PRO A 28 6.897 2.418 -3.127 1.00 0.00 N ATOM 348 CA PRO A 28 5.930 1.551 -3.778 1.00 0.00 C ATOM 349 C PRO A 28 6.523 0.162 -4.032 1.00 0.00 C ATOM 350 O PRO A 28 7.073 -0.096 -5.101 1.00 0.00 O ATOM 351 CB PRO A 28 5.549 2.277 -5.058 1.00 0.00 C ATOM 352 CG PRO A 28 6.661 3.282 -5.311 1.00 0.00 C ATOM 353 CD PRO A 28 7.290 3.556 -3.954 1.00 0.00 C ATOM 0 HA PRO A 28 5.049 1.367 -3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.456 1.579 -5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.586 2.777 -4.952 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.397 2.883 -6.009 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.267 4.198 -5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.375 3.635 -4.029 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.930 4.495 -3.533 1.00 0.00 H new ATOM 361 N VAL A 29 6.389 -0.695 -3.030 1.00 0.00 N ATOM 362 CA VAL A 29 6.904 -2.050 -3.131 1.00 0.00 C ATOM 363 C VAL A 29 5.938 -3.011 -2.435 1.00 0.00 C ATOM 364 O VAL A 29 6.364 -3.984 -1.815 1.00 0.00 O ATOM 365 CB VAL A 29 8.323 -2.114 -2.564 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.303 -1.341 -3.450 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.362 -1.599 -1.124 1.00 0.00 C ATOM 0 H VAL A 29 5.931 -0.477 -2.145 1.00 0.00 H new ATOM 0 HA VAL A 29 6.972 -2.356 -4.175 1.00 0.00 H new ATOM 0 HB VAL A 29 8.633 -3.159 -2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.305 -1.402 -3.024 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.307 -1.773 -4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.996 -0.297 -3.507 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.382 -1.655 -0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.022 -0.564 -1.099 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.709 -2.211 -0.501 1.00 0.00 H new