USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 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 Set 1.1: A 16 THR OG1 : rot 67:sc= 0.526 USER MOD Set 1.2: A 18 SER OG : rot -141:sc= 1.02 USER MOD Set 1.3: A 23 THR OG1 : rot -108:sc= 1.67 USER MOD Single : A 1 CYS N :NH3+ -169:sc= -0.0538 (180deg=-0.148) 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= 1.1 K(o=1.1,f=-0.081) USER MOD Single : A 12 THR OG1 : rot 88:sc= 1.3 USER MOD Single : A 25 ASN : amide:sc= -0.0489 X(o=-0.049,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.779 2.040 -5.678 1.00 0.00 N ATOM 2 CA CYS A 1 4.230 0.667 -5.499 1.00 0.00 C ATOM 3 C CYS A 1 3.909 -0.151 -6.734 1.00 0.00 C ATOM 4 O CYS A 1 4.522 -1.187 -6.975 1.00 0.00 O ATOM 5 CB CYS A 1 3.562 0.044 -4.264 1.00 0.00 C ATOM 6 SG CYS A 1 3.694 1.095 -2.783 1.00 0.00 S ATOM 0 H1 CYS A 1 4.164 2.634 -4.916 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.111 2.397 -6.596 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.740 2.071 -5.650 1.00 0.00 H new ATOM 0 HA CYS A 1 5.309 0.670 -5.348 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.510 -0.140 -4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.020 -0.924 -4.059 1.00 0.00 H new ATOM 11 N GLY A 2 2.918 0.311 -7.498 1.00 0.00 N ATOM 12 CA GLY A 2 2.498 -0.416 -8.680 1.00 0.00 C ATOM 13 C GLY A 2 1.915 -1.742 -8.265 1.00 0.00 C ATOM 14 O GLY A 2 2.063 -2.756 -8.942 1.00 0.00 O ATOM 0 H GLY A 2 2.403 1.173 -7.317 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.759 0.163 -9.234 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.346 -0.571 -9.347 1.00 0.00 H new ATOM 18 N GLU A 3 1.283 -1.711 -7.104 1.00 0.00 N ATOM 19 CA GLU A 3 0.695 -2.885 -6.503 1.00 0.00 C ATOM 20 C GLU A 3 -0.665 -2.554 -5.911 1.00 0.00 C ATOM 21 O GLU A 3 -0.894 -1.441 -5.430 1.00 0.00 O ATOM 22 CB GLU A 3 1.634 -3.396 -5.413 1.00 0.00 C ATOM 23 CG GLU A 3 1.094 -4.563 -4.621 1.00 0.00 C ATOM 24 CD GLU A 3 2.119 -5.150 -3.680 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.694 -4.397 -2.863 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.344 -6.370 -3.742 1.00 0.00 O ATOM 0 H GLU A 3 1.165 -0.862 -6.552 1.00 0.00 H new ATOM 0 HA GLU A 3 0.554 -3.654 -7.262 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.578 -3.690 -5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.854 -2.578 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.225 -4.238 -4.049 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.752 -5.337 -5.308 1.00 0.00 H new ATOM 33 N THR A 4 -1.555 -3.525 -5.947 1.00 0.00 N ATOM 34 CA THR A 4 -2.892 -3.357 -5.409 1.00 0.00 C ATOM 35 C THR A 4 -3.075 -4.182 -4.151 1.00 0.00 C ATOM 36 O THR A 4 -2.592 -5.308 -4.066 1.00 0.00 O ATOM 37 CB THR A 4 -3.976 -3.779 -6.410 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.681 -5.085 -6.925 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.098 -2.784 -7.554 1.00 0.00 C ATOM 0 H THR A 4 -1.375 -4.446 -6.346 1.00 0.00 H new ATOM 0 HA THR A 4 -2.999 -2.295 -5.190 1.00 0.00 H new ATOM 0 HB THR A 4 -4.930 -3.800 -5.884 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.377 -5.350 -7.562 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.875 -3.115 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.359 -1.803 -7.157 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.147 -2.720 -8.083 1.00 0.00 H new ATOM 47 N CYS A 5 -3.813 -3.643 -3.197 1.00 0.00 N ATOM 48 CA CYS A 5 -4.084 -4.374 -1.971 1.00 0.00 C ATOM 49 C CYS A 5 -5.568 -4.643 -1.868 1.00 0.00 C ATOM 50 O CYS A 5 -6.189 -4.446 -0.827 1.00 0.00 O ATOM 51 CB CYS A 5 -3.569 -3.648 -0.724 1.00 0.00 C ATOM 52 SG CYS A 5 -4.387 -2.070 -0.328 1.00 0.00 S ATOM 0 H CYS A 5 -4.231 -2.714 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.542 -5.318 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.676 -4.315 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.503 -3.461 -0.851 1.00 0.00 H new ATOM 57 N VAL A 6 -6.124 -5.109 -2.975 1.00 0.00 N ATOM 58 CA VAL A 6 -7.540 -5.436 -3.053 1.00 0.00 C ATOM 59 C VAL A 6 -7.894 -6.451 -1.969 1.00 0.00 C ATOM 60 O VAL A 6 -8.992 -6.431 -1.415 1.00 0.00 O ATOM 61 CB VAL A 6 -7.916 -6.000 -4.439 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.425 -6.074 -4.597 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.303 -5.156 -5.548 1.00 0.00 C ATOM 0 H VAL A 6 -5.610 -5.271 -3.841 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.107 -4.518 -2.900 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.514 -7.010 -4.515 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.669 -6.474 -5.581 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.840 -6.725 -3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.851 -5.076 -4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.581 -5.571 -6.517 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.671 -4.133 -5.473 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.217 -5.159 -5.450 1.00 0.00 H new ATOM 73 N GLY A 7 -6.936 -7.316 -1.654 1.00 0.00 N ATOM 74 CA GLY A 7 -7.137 -8.307 -0.619 1.00 0.00 C ATOM 75 C GLY A 7 -6.509 -7.884 0.699 1.00 0.00 C ATOM 76 O GLY A 7 -6.201 -8.727 1.541 1.00 0.00 O ATOM 0 H GLY A 7 -6.020 -7.346 -2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.205 -8.472 -0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.708 -9.257 -0.937 1.00 0.00 H new ATOM 80 N GLY A 8 -6.317 -6.574 0.871 1.00 0.00 N ATOM 81 CA GLY A 8 -5.729 -6.047 2.091 1.00 0.00 C ATOM 82 C GLY A 8 -4.327 -6.563 2.332 1.00 0.00 C ATOM 83 O GLY A 8 -3.962 -6.886 3.461 1.00 0.00 O ATOM 0 H GLY A 8 -6.562 -5.866 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.707 -4.958 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.361 -6.313 2.939 1.00 0.00 H new ATOM 87 N THR A 9 -3.542 -6.651 1.271 1.00 0.00 N ATOM 88 CA THR A 9 -2.181 -7.147 1.375 1.00 0.00 C ATOM 89 C THR A 9 -1.264 -6.485 0.351 1.00 0.00 C ATOM 90 O THR A 9 -1.675 -6.207 -0.774 1.00 0.00 O ATOM 91 CB THR A 9 -2.146 -8.674 1.177 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.358 -9.110 0.540 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.973 -9.395 2.506 1.00 0.00 C ATOM 0 H THR A 9 -3.825 -6.385 0.328 1.00 0.00 H new ATOM 0 HA THR A 9 -1.822 -6.899 2.374 1.00 0.00 H new ATOM 0 HB THR A 9 -1.293 -8.917 0.544 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.331 -10.082 0.415 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.952 -10.471 2.336 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.038 -9.082 2.970 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.806 -9.148 3.165 1.00 0.00 H new ATOM 101 N CYS A 10 -0.024 -6.248 0.756 1.00 0.00 N ATOM 102 CA CYS A 10 0.974 -5.635 -0.111 1.00 0.00 C ATOM 103 C CYS A 10 2.297 -6.367 0.047 1.00 0.00 C ATOM 104 O CYS A 10 2.737 -6.632 1.168 1.00 0.00 O ATOM 105 CB CYS A 10 1.173 -4.152 0.224 1.00 0.00 C ATOM 106 SG CYS A 10 -0.327 -3.125 0.068 1.00 0.00 S ATOM 0 H CYS A 10 0.318 -6.474 1.690 1.00 0.00 H new ATOM 0 HA CYS A 10 0.621 -5.708 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.547 -4.071 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.944 -3.746 -0.431 1.00 0.00 H new ATOM 111 N ASN A 11 2.918 -6.691 -1.069 1.00 0.00 N ATOM 112 CA ASN A 11 4.192 -7.392 -1.072 1.00 0.00 C ATOM 113 C ASN A 11 5.336 -6.396 -0.989 1.00 0.00 C ATOM 114 O ASN A 11 6.390 -6.694 -0.427 1.00 0.00 O ATOM 115 CB ASN A 11 4.336 -8.241 -2.337 1.00 0.00 C ATOM 116 CG ASN A 11 3.262 -9.306 -2.451 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.320 -10.344 -1.792 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.256 -9.038 -3.267 1.00 0.00 N ATOM 0 H ASN A 11 2.557 -6.478 -1.999 1.00 0.00 H new ATOM 0 HA ASN A 11 4.225 -8.050 -0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.293 -7.592 -3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.316 -8.717 -2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.490 -9.704 -3.368 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.246 -8.166 -3.795 1.00 0.00 H new ATOM 125 N THR A 12 5.125 -5.213 -1.562 1.00 0.00 N ATOM 126 CA THR A 12 6.145 -4.176 -1.557 1.00 0.00 C ATOM 127 C THR A 12 6.447 -3.718 -0.133 1.00 0.00 C ATOM 128 O THR A 12 5.574 -3.181 0.557 1.00 0.00 O ATOM 129 CB THR A 12 5.722 -2.950 -2.374 1.00 0.00 C ATOM 130 OG1 THR A 12 4.992 -3.350 -3.541 1.00 0.00 O ATOM 131 CG2 THR A 12 6.948 -2.160 -2.800 1.00 0.00 C ATOM 0 H THR A 12 4.259 -4.953 -2.033 1.00 0.00 H new ATOM 0 HA THR A 12 7.033 -4.617 -2.009 1.00 0.00 H new ATOM 0 HB THR A 12 5.083 -2.327 -1.748 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.040 -3.423 -3.322 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.637 -1.291 -3.380 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.494 -1.830 -1.916 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.594 -2.791 -3.410 1.00 0.00 H new ATOM 139 N PRO A 13 7.686 -3.920 0.331 1.00 0.00 N ATOM 140 CA PRO A 13 8.089 -3.527 1.676 1.00 0.00 C ATOM 141 C PRO A 13 8.055 -2.020 1.870 1.00 0.00 C ATOM 142 O PRO A 13 8.794 -1.278 1.222 1.00 0.00 O ATOM 143 CB PRO A 13 9.522 -4.047 1.805 1.00 0.00 C ATOM 144 CG PRO A 13 9.693 -5.024 0.689 1.00 0.00 C ATOM 145 CD PRO A 13 8.787 -4.550 -0.410 1.00 0.00 C ATOM 0 HA PRO A 13 7.413 -3.932 2.429 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.243 -3.233 1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.681 -4.524 2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.730 -5.058 0.354 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.428 -6.032 1.007 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.288 -3.843 -1.071 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.438 -5.375 -1.031 1.00 0.00 H new ATOM 153 N GLY A 14 7.186 -1.578 2.760 1.00 0.00 N ATOM 154 CA GLY A 14 7.055 -0.165 3.034 1.00 0.00 C ATOM 155 C GLY A 14 5.773 0.397 2.474 1.00 0.00 C ATOM 156 O GLY A 14 5.424 1.549 2.730 1.00 0.00 O ATOM 0 H GLY A 14 6.564 -2.177 3.302 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.085 0.001 4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.904 0.369 2.606 1.00 0.00 H new ATOM 160 N CYS A 15 5.071 -0.414 1.701 1.00 0.00 N ATOM 161 CA CYS A 15 3.821 0.022 1.104 1.00 0.00 C ATOM 162 C CYS A 15 2.630 -0.291 2.002 1.00 0.00 C ATOM 163 O CYS A 15 2.382 -1.445 2.358 1.00 0.00 O ATOM 164 CB CYS A 15 3.645 -0.604 -0.276 1.00 0.00 C ATOM 165 SG CYS A 15 4.838 0.023 -1.503 1.00 0.00 S ATOM 0 H CYS A 15 5.343 -1.370 1.474 1.00 0.00 H new ATOM 0 HA CYS A 15 3.864 1.105 0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.752 -1.686 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.633 -0.410 -0.630 1.00 0.00 H new ATOM 170 N THR A 16 1.894 0.752 2.348 1.00 0.00 N ATOM 171 CA THR A 16 0.716 0.637 3.182 1.00 0.00 C ATOM 172 C THR A 16 -0.516 0.408 2.321 1.00 0.00 C ATOM 173 O THR A 16 -0.625 0.960 1.227 1.00 0.00 O ATOM 174 CB THR A 16 0.522 1.908 4.027 1.00 0.00 C ATOM 175 OG1 THR A 16 0.861 3.068 3.251 1.00 0.00 O ATOM 176 CG2 THR A 16 1.379 1.860 5.280 1.00 0.00 C ATOM 0 H THR A 16 2.101 1.707 2.055 1.00 0.00 H new ATOM 0 HA THR A 16 0.854 -0.213 3.850 1.00 0.00 H new ATOM 0 HB THR A 16 -0.525 1.965 4.326 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.209 3.180 2.528 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.225 2.769 5.861 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.099 0.994 5.880 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.429 1.782 5.000 1.00 0.00 H new ATOM 184 N CYS A 17 -1.442 -0.404 2.799 1.00 0.00 N ATOM 185 CA CYS A 17 -2.645 -0.673 2.035 1.00 0.00 C ATOM 186 C CYS A 17 -3.580 0.528 2.048 1.00 0.00 C ATOM 187 O CYS A 17 -3.839 1.135 3.088 1.00 0.00 O ATOM 188 CB CYS A 17 -3.381 -1.907 2.556 1.00 0.00 C ATOM 189 SG CYS A 17 -4.905 -2.302 1.627 1.00 0.00 S ATOM 0 H CYS A 17 -1.386 -0.882 3.698 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.333 -0.869 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.709 -2.764 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.635 -1.751 3.604 1.00 0.00 H new ATOM 194 N SER A 18 -4.081 0.845 0.878 1.00 0.00 N ATOM 195 CA SER A 18 -5.005 1.939 0.673 1.00 0.00 C ATOM 196 C SER A 18 -5.931 1.517 -0.453 1.00 0.00 C ATOM 197 O SER A 18 -5.835 2.018 -1.574 1.00 0.00 O ATOM 198 CB SER A 18 -4.251 3.224 0.326 1.00 0.00 C ATOM 199 OG SER A 18 -3.274 3.513 1.314 1.00 0.00 O ATOM 0 H SER A 18 -3.854 0.339 0.022 1.00 0.00 H new ATOM 0 HA SER A 18 -5.575 2.151 1.577 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.772 3.119 -0.647 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.953 4.054 0.248 1.00 0.00 H new ATOM 0 HG SER A 18 -3.248 4.479 1.475 1.00 0.00 H new ATOM 205 N TRP A 19 -6.760 0.518 -0.129 1.00 0.00 N ATOM 206 CA TRP A 19 -7.688 -0.113 -1.065 1.00 0.00 C ATOM 207 C TRP A 19 -8.150 0.817 -2.186 1.00 0.00 C ATOM 208 O TRP A 19 -8.587 1.943 -1.942 1.00 0.00 O ATOM 209 CB TRP A 19 -8.912 -0.671 -0.328 1.00 0.00 C ATOM 210 CG TRP A 19 -9.573 -1.769 -1.099 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.376 -3.109 -0.948 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.490 -1.619 -2.189 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.116 -3.802 -1.874 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.809 -2.908 -2.646 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.071 -0.515 -2.818 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.682 -3.122 -3.710 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.930 -0.728 -3.872 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.228 -2.020 -4.310 1.00 0.00 C ATOM 0 H TRP A 19 -6.803 0.121 0.809 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.129 -0.925 -1.530 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.608 -1.046 0.649 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.628 0.132 -0.153 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.732 -3.560 -0.208 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.145 -4.817 -1.971 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.850 0.488 -2.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.919 -4.120 -4.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.381 0.118 -4.369 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.905 -2.153 -5.141 1.00 0.00 H new ATOM 229 N PRO A 20 -8.048 0.346 -3.442 1.00 0.00 N ATOM 230 CA PRO A 20 -7.536 -0.983 -3.767 1.00 0.00 C ATOM 231 C PRO A 20 -6.069 -0.982 -4.184 1.00 0.00 C ATOM 232 O PRO A 20 -5.626 -1.877 -4.896 1.00 0.00 O ATOM 233 CB PRO A 20 -8.403 -1.345 -4.969 1.00 0.00 C ATOM 234 CG PRO A 20 -8.639 -0.042 -5.677 1.00 0.00 C ATOM 235 CD PRO A 20 -8.436 1.066 -4.661 1.00 0.00 C ATOM 0 HA PRO A 20 -7.580 -1.665 -2.918 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.900 -2.062 -5.618 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.342 -1.801 -4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.949 0.072 -6.513 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.647 -0.006 -6.089 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.662 1.765 -4.978 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.347 1.646 -4.512 1.00 0.00 H new ATOM 243 N VAL A 21 -5.327 0.030 -3.775 1.00 0.00 N ATOM 244 CA VAL A 21 -3.927 0.140 -4.172 1.00 0.00 C ATOM 245 C VAL A 21 -2.976 0.379 -3.003 1.00 0.00 C ATOM 246 O VAL A 21 -3.320 1.026 -2.021 1.00 0.00 O ATOM 247 CB VAL A 21 -3.762 1.270 -5.207 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.105 0.767 -6.601 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.655 2.445 -4.843 1.00 0.00 C ATOM 0 H VAL A 21 -5.662 0.783 -3.174 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.656 -0.823 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.723 1.599 -5.201 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.983 1.577 -7.320 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.440 -0.055 -6.865 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.138 0.418 -6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.531 3.238 -5.580 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.696 2.121 -4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.379 2.820 -3.857 1.00 0.00 H new ATOM 259 N CYS A 22 -1.769 -0.154 -3.128 1.00 0.00 N ATOM 260 CA CYS A 22 -0.749 -0.005 -2.099 1.00 0.00 C ATOM 261 C CYS A 22 -0.038 1.339 -2.242 1.00 0.00 C ATOM 262 O CYS A 22 0.484 1.668 -3.314 1.00 0.00 O ATOM 263 CB CYS A 22 0.258 -1.156 -2.189 1.00 0.00 C ATOM 264 SG CYS A 22 -0.486 -2.801 -1.931 1.00 0.00 S ATOM 0 H CYS A 22 -1.470 -0.697 -3.938 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.230 -0.035 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.737 -1.133 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.041 -1.001 -1.447 1.00 0.00 H new ATOM 269 N THR A 23 -0.019 2.110 -1.165 1.00 0.00 N ATOM 270 CA THR A 23 0.625 3.410 -1.162 1.00 0.00 C ATOM 271 C THR A 23 1.991 3.337 -0.497 1.00 0.00 C ATOM 272 O THR A 23 2.192 2.594 0.456 1.00 0.00 O ATOM 273 CB THR A 23 -0.224 4.467 -0.431 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.605 3.982 0.865 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.466 4.816 -1.233 1.00 0.00 C ATOM 0 H THR A 23 -0.447 1.852 -0.276 1.00 0.00 H new ATOM 0 HA THR A 23 0.736 3.706 -2.205 1.00 0.00 H new ATOM 0 HB THR A 23 0.379 5.368 -0.318 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.561 3.767 0.866 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.048 5.564 -0.695 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.172 5.214 -2.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.070 3.920 -1.376 1.00 0.00 H new ATOM 283 N ARG A 24 2.917 4.126 -0.988 1.00 0.00 N ATOM 284 CA ARG A 24 4.247 4.175 -0.426 1.00 0.00 C ATOM 285 C ARG A 24 4.481 5.574 0.110 1.00 0.00 C ATOM 286 O ARG A 24 4.452 6.540 -0.648 1.00 0.00 O ATOM 287 CB ARG A 24 5.286 3.819 -1.487 1.00 0.00 C ATOM 288 CG ARG A 24 6.688 3.611 -0.940 1.00 0.00 C ATOM 289 CD ARG A 24 7.659 3.266 -2.057 1.00 0.00 C ATOM 290 NE ARG A 24 7.260 2.054 -2.776 1.00 0.00 N ATOM 291 CZ ARG A 24 7.805 1.656 -3.927 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.750 2.388 -4.507 1.00 0.00 N ATOM 293 NH2 ARG A 24 7.401 0.528 -4.499 1.00 0.00 N ATOM 0 H ARG A 24 2.772 4.748 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 24 4.342 3.450 0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.969 2.910 -1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.313 4.613 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.021 4.514 -0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.679 2.811 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.718 4.100 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.657 3.128 -1.640 1.00 0.00 H new ATOM 0 HE ARG A 24 6.520 1.479 -2.372 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.061 3.257 -4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.165 2.081 -5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.673 -0.035 -4.059 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.818 0.225 -5.379 1.00 0.00 H new ATOM 307 N ASN A 25 4.673 5.674 1.417 1.00 0.00 N ATOM 308 CA ASN A 25 4.878 6.962 2.079 1.00 0.00 C ATOM 309 C ASN A 25 3.671 7.874 1.870 1.00 0.00 C ATOM 310 O ASN A 25 3.804 9.095 1.804 1.00 0.00 O ATOM 311 CB ASN A 25 6.153 7.657 1.577 1.00 0.00 C ATOM 312 CG ASN A 25 7.407 6.844 1.831 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.701 6.466 2.961 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.161 6.576 0.775 1.00 0.00 N ATOM 0 H ASN A 25 4.692 4.873 2.048 1.00 0.00 H new ATOM 0 HA ASN A 25 4.995 6.766 3.145 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.060 7.848 0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.249 8.626 2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.020 6.038 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.882 6.908 -0.148 1.00 0.00 H new ATOM 321 N GLY A 26 2.490 7.271 1.787 1.00 0.00 N ATOM 322 CA GLY A 26 1.272 8.041 1.610 1.00 0.00 C ATOM 323 C GLY A 26 0.853 8.230 0.157 1.00 0.00 C ATOM 324 O GLY A 26 -0.268 8.663 -0.105 1.00 0.00 O ATOM 0 H GLY A 26 2.354 6.261 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.463 7.547 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.406 9.021 2.067 1.00 0.00 H new