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= 1.14 USER MOD Set 1.2: A 18 SER OG : rot 94:sc= 0.509 USER MOD Set 1.3: A 23 THR OG1 : rot 98:sc= -0.0713 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.215) USER MOD Single : A 4 THR OG1 : rot 37:sc= 0.0568 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.99 USER MOD Single : A 11 ASN : amide:sc= -0.947 K(o=-0.95,f=-1.5) USER MOD Single : A 12 THR OG1 : rot 95:sc= 1.24 USER MOD Single : A 25 ASN : amide:sc= -0.0435 K(o=-0.044,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.595 -2.749 -2.581 1.00 0.00 N ATOM 2 CA CYS A 1 3.560 -3.581 -1.991 1.00 0.00 C ATOM 3 C CYS A 1 2.896 -4.387 -3.109 1.00 0.00 C ATOM 4 O CYS A 1 2.702 -5.595 -2.977 1.00 0.00 O ATOM 5 CB CYS A 1 2.543 -2.748 -1.207 1.00 0.00 C ATOM 6 SG CYS A 1 3.156 -2.089 0.386 1.00 0.00 S ATOM 0 H3 CYS A 1 5.270 -2.460 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 1 4.007 -4.264 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.221 -1.913 -1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.662 -3.361 -1.016 1.00 0.00 H new ATOM 11 N GLY A 2 2.567 -3.687 -4.185 1.00 0.00 N ATOM 12 CA GLY A 2 1.929 -4.323 -5.325 1.00 0.00 C ATOM 13 C GLY A 2 0.406 -4.302 -5.184 1.00 0.00 C ATOM 14 O GLY A 2 -0.315 -4.495 -6.162 1.00 0.00 O ATOM 0 H GLY A 2 2.730 -2.686 -4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.220 -3.810 -6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.275 -5.353 -5.412 1.00 0.00 H new ATOM 18 N GLU A 3 -0.039 -4.066 -3.959 1.00 0.00 N ATOM 19 CA GLU A 3 -1.464 -4.017 -3.677 1.00 0.00 C ATOM 20 C GLU A 3 -2.000 -2.601 -3.897 1.00 0.00 C ATOM 21 O GLU A 3 -1.231 -1.643 -3.947 1.00 0.00 O ATOM 22 CB GLU A 3 -1.758 -4.500 -2.255 1.00 0.00 C ATOM 23 CG GLU A 3 -3.133 -5.167 -2.176 1.00 0.00 C ATOM 24 CD GLU A 3 -3.391 -5.728 -0.776 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.482 -6.418 -0.265 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.491 -5.455 -0.249 1.00 0.00 O ATOM 0 H GLU A 3 0.562 -3.907 -3.150 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.975 -4.689 -4.367 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.989 -5.205 -1.940 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.719 -3.657 -1.565 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.907 -4.443 -2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.194 -5.970 -2.910 1.00 0.00 H new ATOM 33 N THR A 4 -3.317 -2.514 -4.022 1.00 0.00 N ATOM 34 CA THR A 4 -3.965 -1.231 -4.235 1.00 0.00 C ATOM 35 C THR A 4 -4.976 -0.952 -3.121 1.00 0.00 C ATOM 36 O THR A 4 -5.717 -1.845 -2.713 1.00 0.00 O ATOM 37 CB THR A 4 -4.589 -1.243 -5.632 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.398 -2.416 -5.641 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.556 -1.496 -6.733 1.00 0.00 C ATOM 0 H THR A 4 -3.952 -3.311 -3.980 1.00 0.00 H new ATOM 0 HA THR A 4 -3.246 -0.413 -4.191 1.00 0.00 H new ATOM 0 HB THR A 4 -5.089 -0.291 -5.814 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.812 -2.534 -4.761 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.051 -1.495 -7.704 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.800 -0.711 -6.710 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.080 -2.463 -6.570 1.00 0.00 H new ATOM 47 N CYS A 5 -4.973 0.290 -2.660 1.00 0.00 N ATOM 48 CA CYS A 5 -5.880 0.697 -1.601 1.00 0.00 C ATOM 49 C CYS A 5 -6.985 1.556 -2.219 1.00 0.00 C ATOM 50 O CYS A 5 -7.261 2.656 -1.744 1.00 0.00 O ATOM 51 CB CYS A 5 -5.146 1.434 -0.479 1.00 0.00 C ATOM 52 SG CYS A 5 -4.668 3.155 -0.875 1.00 0.00 S ATOM 0 H CYS A 5 -4.357 1.028 -3.001 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.322 -0.186 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.781 1.443 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.248 0.873 -0.222 1.00 0.00 H new ATOM 57 N VAL A 6 -7.588 1.020 -3.271 1.00 0.00 N ATOM 58 CA VAL A 6 -8.657 1.724 -3.959 1.00 0.00 C ATOM 59 C VAL A 6 -9.795 2.002 -2.975 1.00 0.00 C ATOM 60 O VAL A 6 -10.573 2.936 -3.167 1.00 0.00 O ATOM 61 CB VAL A 6 -9.107 0.924 -5.183 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.517 1.331 -5.617 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.112 1.078 -6.335 1.00 0.00 C ATOM 0 H VAL A 6 -7.357 0.107 -3.663 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.304 2.687 -4.328 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.134 -0.129 -4.903 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.812 0.747 -6.489 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.216 1.145 -4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.528 2.391 -5.870 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.456 0.499 -7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.037 2.129 -6.613 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.133 0.715 -6.021 1.00 0.00 H new ATOM 73 N GLY A 7 -9.858 1.174 -1.942 1.00 0.00 N ATOM 74 CA GLY A 7 -10.888 1.319 -0.928 1.00 0.00 C ATOM 75 C GLY A 7 -10.481 2.354 0.122 1.00 0.00 C ATOM 76 O GLY A 7 -11.334 3.034 0.691 1.00 0.00 O ATOM 0 H GLY A 7 -9.212 0.400 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.825 1.620 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.067 0.358 -0.446 1.00 0.00 H new ATOM 80 N GLY A 8 -9.165 2.395 0.380 1.00 0.00 N ATOM 81 CA GLY A 8 -8.636 3.366 1.322 1.00 0.00 C ATOM 82 C GLY A 8 -7.801 2.681 2.406 1.00 0.00 C ATOM 83 O GLY A 8 -7.485 3.288 3.428 1.00 0.00 O ATOM 0 H GLY A 8 -8.471 1.780 -0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.023 4.095 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.457 3.915 1.783 1.00 0.00 H new ATOM 87 N THR A 9 -7.469 1.425 2.146 1.00 0.00 N ATOM 88 CA THR A 9 -6.677 0.650 3.087 1.00 0.00 C ATOM 89 C THR A 9 -5.828 -0.383 2.344 1.00 0.00 C ATOM 90 O THR A 9 -6.084 -0.681 1.179 1.00 0.00 O ATOM 91 CB THR A 9 -7.632 0.030 4.109 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.393 1.135 4.588 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.903 -0.487 5.352 1.00 0.00 C ATOM 0 H THR A 9 -7.734 0.925 1.298 1.00 0.00 H new ATOM 0 HA THR A 9 -5.969 1.281 3.623 1.00 0.00 H new ATOM 0 HB THR A 9 -8.181 -0.788 3.643 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.039 0.822 5.255 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.626 -0.917 6.045 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.182 -1.250 5.060 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.381 0.338 5.837 1.00 0.00 H new ATOM 101 N CYS A 10 -4.834 -0.902 3.050 1.00 0.00 N ATOM 102 CA CYS A 10 -3.945 -1.896 2.473 1.00 0.00 C ATOM 103 C CYS A 10 -4.035 -3.169 3.316 1.00 0.00 C ATOM 104 O CYS A 10 -4.162 -3.102 4.538 1.00 0.00 O ATOM 105 CB CYS A 10 -2.508 -1.379 2.372 1.00 0.00 C ATOM 106 SG CYS A 10 -2.278 0.033 1.232 1.00 0.00 S ATOM 0 H CYS A 10 -4.625 -0.653 4.017 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.256 -2.115 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.173 -1.083 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.864 -2.197 2.049 1.00 0.00 H new ATOM 111 N ASN A 11 -3.967 -4.301 2.630 1.00 0.00 N ATOM 112 CA ASN A 11 -4.040 -5.588 3.301 1.00 0.00 C ATOM 113 C ASN A 11 -2.629 -6.039 3.684 1.00 0.00 C ATOM 114 O ASN A 11 -2.396 -6.467 4.814 1.00 0.00 O ATOM 115 CB ASN A 11 -4.644 -6.653 2.384 1.00 0.00 C ATOM 116 CG ASN A 11 -6.073 -6.283 1.981 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.738 -5.483 2.618 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.506 -6.908 0.889 1.00 0.00 N ATOM 0 H ASN A 11 -3.862 -4.353 1.617 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.669 -5.473 4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.027 -6.762 1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.644 -7.618 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.447 -6.729 0.538 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.897 -7.566 0.403 1.00 0.00 H new ATOM 125 N THR A 12 -1.725 -5.928 2.722 1.00 0.00 N ATOM 126 CA THR A 12 -0.343 -6.320 2.944 1.00 0.00 C ATOM 127 C THR A 12 0.231 -5.583 4.157 1.00 0.00 C ATOM 128 O THR A 12 -0.076 -4.413 4.379 1.00 0.00 O ATOM 129 CB THR A 12 0.435 -6.062 1.653 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.061 -7.044 0.747 1.00 0.00 O ATOM 131 CG2 THR A 12 1.922 -6.397 1.788 1.00 0.00 C ATOM 0 H THR A 12 -1.922 -5.572 1.787 1.00 0.00 H new ATOM 0 HA THR A 12 -0.266 -7.381 3.180 1.00 0.00 H new ATOM 0 HB THR A 12 0.323 -5.017 1.365 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.777 -6.655 0.203 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.428 -6.196 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.363 -5.784 2.574 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.036 -7.451 2.043 1.00 0.00 H new ATOM 139 N PRO A 13 1.069 -6.313 4.922 1.00 0.00 N ATOM 140 CA PRO A 13 1.491 -5.841 6.230 1.00 0.00 C ATOM 141 C PRO A 13 2.526 -4.721 6.102 1.00 0.00 C ATOM 142 O PRO A 13 3.491 -4.846 5.349 1.00 0.00 O ATOM 143 CB PRO A 13 2.033 -7.073 6.937 1.00 0.00 C ATOM 144 CG PRO A 13 2.337 -8.081 5.840 1.00 0.00 C ATOM 145 CD PRO A 13 1.443 -7.702 4.670 1.00 0.00 C ATOM 0 HA PRO A 13 0.675 -5.398 6.800 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.930 -6.833 7.507 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.304 -7.471 7.643 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.389 -8.045 5.556 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.132 -9.098 6.175 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.969 -7.804 3.721 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.565 -8.345 4.619 1.00 0.00 H new ATOM 153 N GLY A 14 2.291 -3.653 6.848 1.00 0.00 N ATOM 154 CA GLY A 14 3.191 -2.512 6.828 1.00 0.00 C ATOM 155 C GLY A 14 3.018 -1.701 5.542 1.00 0.00 C ATOM 156 O GLY A 14 3.836 -0.835 5.235 1.00 0.00 O ATOM 0 H GLY A 14 1.490 -3.553 7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.998 -1.876 7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.222 -2.856 6.910 1.00 0.00 H new ATOM 160 N CYS A 15 1.948 -2.009 4.825 1.00 0.00 N ATOM 161 CA CYS A 15 1.657 -1.320 3.579 1.00 0.00 C ATOM 162 C CYS A 15 0.676 -0.184 3.877 1.00 0.00 C ATOM 163 O CYS A 15 -0.383 -0.411 4.460 1.00 0.00 O ATOM 164 CB CYS A 15 1.117 -2.277 2.515 1.00 0.00 C ATOM 165 SG CYS A 15 2.355 -3.433 1.823 1.00 0.00 S ATOM 0 H CYS A 15 1.271 -2.727 5.083 1.00 0.00 H new ATOM 0 HA CYS A 15 2.577 -0.906 3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.302 -2.857 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.693 -1.690 1.700 1.00 0.00 H new ATOM 170 N THR A 16 1.063 1.013 3.462 1.00 0.00 N ATOM 171 CA THR A 16 0.231 2.185 3.677 1.00 0.00 C ATOM 172 C THR A 16 -0.655 2.441 2.456 1.00 0.00 C ATOM 173 O THR A 16 -0.327 2.019 1.348 1.00 0.00 O ATOM 174 CB THR A 16 1.148 3.360 4.019 1.00 0.00 C ATOM 175 OG1 THR A 16 1.812 3.651 2.792 1.00 0.00 O ATOM 176 CG2 THR A 16 2.279 2.963 4.970 1.00 0.00 C ATOM 0 H THR A 16 1.942 1.197 2.978 1.00 0.00 H new ATOM 0 HA THR A 16 -0.454 2.036 4.511 1.00 0.00 H new ATOM 0 HB THR A 16 0.560 4.160 4.469 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.426 4.403 2.923 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.900 3.834 5.180 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.856 2.586 5.901 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.888 2.186 4.507 1.00 0.00 H new ATOM 184 N CYS A 17 -1.759 3.131 2.700 1.00 0.00 N ATOM 185 CA CYS A 17 -2.694 3.448 1.634 1.00 0.00 C ATOM 186 C CYS A 17 -2.167 4.672 0.881 1.00 0.00 C ATOM 187 O CYS A 17 -2.427 5.807 1.276 1.00 0.00 O ATOM 188 CB CYS A 17 -4.109 3.674 2.171 1.00 0.00 C ATOM 189 SG CYS A 17 -5.357 4.084 0.897 1.00 0.00 S ATOM 0 H CYS A 17 -2.027 3.480 3.620 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.767 2.604 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.430 2.776 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.080 4.480 2.904 1.00 0.00 H new ATOM 194 N SER A 18 -1.437 4.398 -0.190 1.00 0.00 N ATOM 195 CA SER A 18 -0.975 5.457 -1.071 1.00 0.00 C ATOM 196 C SER A 18 -1.860 5.524 -2.317 1.00 0.00 C ATOM 197 O SER A 18 -1.402 5.244 -3.424 1.00 0.00 O ATOM 198 CB SER A 18 0.487 5.244 -1.469 1.00 0.00 C ATOM 199 OG SER A 18 1.385 5.866 -0.554 1.00 0.00 O ATOM 0 H SER A 18 -1.154 3.458 -0.468 1.00 0.00 H new ATOM 0 HA SER A 18 -1.043 6.403 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.698 4.176 -1.515 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.653 5.645 -2.469 1.00 0.00 H new ATOM 0 HG SER A 18 1.669 5.214 0.120 1.00 0.00 H new ATOM 205 N TRP A 19 -3.112 5.897 -2.096 1.00 0.00 N ATOM 206 CA TRP A 19 -4.098 5.881 -3.163 1.00 0.00 C ATOM 207 C TRP A 19 -3.400 6.305 -4.457 1.00 0.00 C ATOM 208 O TRP A 19 -2.465 7.103 -4.430 1.00 0.00 O ATOM 209 CB TRP A 19 -5.298 6.763 -2.815 1.00 0.00 C ATOM 210 CG TRP A 19 -6.652 6.120 -3.118 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.360 5.283 -2.347 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.438 6.296 -4.316 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.540 4.909 -2.957 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.589 5.544 -4.192 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.186 7.065 -5.465 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.578 5.488 -5.182 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.184 6.998 -6.445 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.347 6.246 -6.336 1.00 0.00 C ATOM 0 H TRP A 19 -3.466 6.212 -1.193 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.504 4.878 -3.298 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.256 7.014 -1.755 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.220 7.699 -3.368 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.046 4.944 -1.371 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.246 4.282 -2.572 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.293 7.661 -5.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.471 4.892 -5.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.039 7.571 -7.349 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.070 6.246 -7.138 1.00 0.00 H new ATOM 229 N PRO A 20 -3.895 5.737 -5.590 1.00 0.00 N ATOM 230 CA PRO A 20 -4.878 4.669 -5.523 1.00 0.00 C ATOM 231 C PRO A 20 -4.226 3.349 -5.105 1.00 0.00 C ATOM 232 O PRO A 20 -4.919 2.386 -4.782 1.00 0.00 O ATOM 233 CB PRO A 20 -5.493 4.613 -6.912 1.00 0.00 C ATOM 234 CG PRO A 20 -4.515 5.330 -7.830 1.00 0.00 C ATOM 235 CD PRO A 20 -3.533 6.095 -6.958 1.00 0.00 C ATOM 0 HA PRO A 20 -5.644 4.849 -4.769 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.644 3.582 -7.231 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.469 5.097 -6.927 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.988 4.614 -8.461 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.045 6.011 -8.496 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.504 5.815 -7.181 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.613 7.170 -7.120 1.00 0.00 H new ATOM 243 N VAL A 21 -2.901 3.348 -5.124 1.00 0.00 N ATOM 244 CA VAL A 21 -2.151 2.126 -4.890 1.00 0.00 C ATOM 245 C VAL A 21 -1.651 2.109 -3.444 1.00 0.00 C ATOM 246 O VAL A 21 -1.905 3.043 -2.685 1.00 0.00 O ATOM 247 CB VAL A 21 -1.021 2.002 -5.914 1.00 0.00 C ATOM 248 CG1 VAL A 21 -0.589 0.543 -6.078 1.00 0.00 C ATOM 249 CG2 VAL A 21 -1.431 2.607 -7.258 1.00 0.00 C ATOM 0 H VAL A 21 -2.328 4.174 -5.298 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.791 1.254 -5.024 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.166 2.565 -5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.215 0.482 -6.811 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.237 0.158 -5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.437 -0.051 -6.419 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.610 2.506 -7.968 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.308 2.084 -7.640 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.668 3.663 -7.125 1.00 0.00 H new ATOM 259 N CYS A 22 -0.950 1.037 -3.106 1.00 0.00 N ATOM 260 CA CYS A 22 -0.412 0.886 -1.765 1.00 0.00 C ATOM 261 C CYS A 22 1.078 1.232 -1.803 1.00 0.00 C ATOM 262 O CYS A 22 1.661 1.362 -2.878 1.00 0.00 O ATOM 263 CB CYS A 22 -0.658 -0.519 -1.211 1.00 0.00 C ATOM 264 SG CYS A 22 -2.380 -0.846 -0.685 1.00 0.00 S ATOM 0 H CYS A 22 -0.742 0.264 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.925 1.567 -1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.381 -1.248 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.004 -0.680 -0.360 1.00 0.00 H new ATOM 269 N THR A 23 1.650 1.372 -0.616 1.00 0.00 N ATOM 270 CA THR A 23 3.061 1.700 -0.500 1.00 0.00 C ATOM 271 C THR A 23 3.671 1.010 0.722 1.00 0.00 C ATOM 272 O THR A 23 2.947 0.526 1.591 1.00 0.00 O ATOM 273 CB THR A 23 3.191 3.224 -0.464 1.00 0.00 C ATOM 274 OG1 THR A 23 1.994 3.659 0.175 1.00 0.00 O ATOM 275 CG2 THR A 23 3.117 3.850 -1.858 1.00 0.00 C ATOM 0 H THR A 23 1.162 1.264 0.273 1.00 0.00 H new ATOM 0 HA THR A 23 3.624 1.331 -1.357 1.00 0.00 H new ATOM 0 HB THR A 23 4.135 3.497 0.008 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.170 3.819 1.126 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.214 4.933 -1.776 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.925 3.459 -2.476 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.159 3.605 -2.316 1.00 0.00 H new ATOM 283 N ARG A 24 4.995 0.986 0.749 1.00 0.00 N ATOM 284 CA ARG A 24 5.710 0.363 1.850 1.00 0.00 C ATOM 285 C ARG A 24 6.826 1.283 2.347 1.00 0.00 C ATOM 286 O ARG A 24 7.765 1.580 1.609 1.00 0.00 O ATOM 287 CB ARG A 24 6.314 -0.978 1.426 1.00 0.00 C ATOM 288 CG ARG A 24 7.365 -1.448 2.434 1.00 0.00 C ATOM 289 CD ARG A 24 7.165 -2.924 2.785 1.00 0.00 C ATOM 290 NE ARG A 24 8.456 -3.529 3.183 1.00 0.00 N ATOM 291 CZ ARG A 24 9.352 -4.024 2.318 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.102 -3.989 1.002 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.497 -4.554 2.769 1.00 0.00 N ATOM 0 H ARG A 24 5.592 1.388 0.026 1.00 0.00 H new ATOM 0 HA ARG A 24 4.994 0.188 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.526 -1.726 1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.768 -0.881 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.363 -1.301 2.020 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.303 -0.843 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.444 -3.019 3.597 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.753 -3.457 1.929 1.00 0.00 H new ATOM 0 HE ARG A 24 8.677 -3.572 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.230 -3.586 0.659 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.784 -4.366 0.343 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.687 -4.581 3.771 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.179 -4.931 2.110 1.00 0.00 H new ATOM 307 N ASN A 25 6.687 1.710 3.593 1.00 0.00 N ATOM 308 CA ASN A 25 7.673 2.591 4.197 1.00 0.00 C ATOM 309 C ASN A 25 7.802 3.860 3.352 1.00 0.00 C ATOM 310 O ASN A 25 8.825 4.541 3.400 1.00 0.00 O ATOM 311 CB ASN A 25 9.047 1.921 4.257 1.00 0.00 C ATOM 312 CG ASN A 25 9.103 0.884 5.380 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.552 1.064 6.454 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.798 -0.208 5.074 1.00 0.00 N ATOM 0 H ASN A 25 5.907 1.463 4.201 1.00 0.00 H new ATOM 0 HA ASN A 25 7.342 2.825 5.209 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.263 1.441 3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.817 2.676 4.416 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.895 -0.959 5.757 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.234 -0.294 4.156 1.00 0.00 H new ATOM 321 N GLY A 26 6.749 4.140 2.598 1.00 0.00 N ATOM 322 CA GLY A 26 6.732 5.315 1.743 1.00 0.00 C ATOM 323 C GLY A 26 7.402 5.025 0.399 1.00 0.00 C ATOM 324 O GLY A 26 7.872 5.941 -0.274 1.00 0.00 O ATOM 0 H GLY A 26 5.902 3.574 2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.703 5.635 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.246 6.138 2.240 1.00 0.00 H new ATOM 328 N LEU A 27 7.425 3.748 0.048 1.00 0.00 N ATOM 329 CA LEU A 27 8.031 3.326 -1.203 1.00 0.00 C ATOM 330 C LEU A 27 7.204 2.189 -1.807 1.00 0.00 C ATOM 331 O LEU A 27 6.890 1.215 -1.124 1.00 0.00 O ATOM 332 CB LEU A 27 9.504 2.971 -0.993 1.00 0.00 C ATOM 333 CG LEU A 27 10.326 3.974 -0.181 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.544 3.298 0.453 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.720 5.180 -1.036 1.00 0.00 C ATOM 0 H LEU A 27 7.033 2.991 0.609 1.00 0.00 H new ATOM 0 HA LEU A 27 8.025 4.144 -1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.557 2.002 -0.497 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.972 2.854 -1.970 1.00 0.00 H new ATOM 0 HG LEU A 27 9.704 4.346 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.111 4.033 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.213 2.499 1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.177 2.880 -0.330 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.303 5.877 -0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.317 4.845 -1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.821 5.678 -1.399 1.00 0.00 H new ATOM 347 N PRO A 28 6.869 2.354 -3.105 1.00 0.00 N ATOM 348 CA PRO A 28 5.885 1.493 -3.739 1.00 0.00 C ATOM 349 C PRO A 28 6.473 0.110 -4.030 1.00 0.00 C ATOM 350 O PRO A 28 7.025 -0.121 -5.104 1.00 0.00 O ATOM 351 CB PRO A 28 5.465 2.236 -4.996 1.00 0.00 C ATOM 352 CG PRO A 28 6.567 3.248 -5.269 1.00 0.00 C ATOM 353 CD PRO A 28 7.235 3.504 -3.927 1.00 0.00 C ATOM 0 HA PRO A 28 5.023 1.298 -3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.348 1.550 -5.835 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.505 2.732 -4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.282 2.861 -5.995 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.158 4.169 -5.684 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.317 3.587 -4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.886 4.436 -3.482 1.00 0.00 H new ATOM 361 N VAL A 29 6.333 -0.774 -3.053 1.00 0.00 N ATOM 362 CA VAL A 29 6.843 -2.128 -3.190 1.00 0.00 C ATOM 363 C VAL A 29 5.870 -3.104 -2.525 1.00 0.00 C ATOM 364 O VAL A 29 6.284 -4.131 -1.990 1.00 0.00 O ATOM 365 CB VAL A 29 8.260 -2.214 -2.619 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.204 -1.256 -3.349 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.261 -1.945 -1.113 1.00 0.00 C ATOM 0 H VAL A 29 5.874 -0.579 -2.163 1.00 0.00 H new ATOM 0 HA VAL A 29 6.914 -2.405 -4.242 1.00 0.00 H new ATOM 0 HB VAL A 29 8.625 -3.229 -2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.204 -1.337 -2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.237 -1.514 -4.407 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.843 -0.234 -3.236 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.280 -2.012 -0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.867 -0.947 -0.921 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.637 -2.684 -0.611 1.00 0.00 H new