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= 0.738 USER MOD Set 1.2: A 23 THR OG1 : rot 79:sc= -1.15 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.111) USER MOD Single : A 4 THR OG1 : rot 42:sc= 0.351 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1 USER MOD Single : A 11 ASN : amide:sc= -0.0127 X(o=-0.013,f=0) USER MOD Single : A 12 THR OG1 : rot 44:sc= 0.0932 USER MOD Single : A 18 SER OG : rot -58:sc= 1.05 USER MOD Single : A 25 ASN : amide:sc= -0.76 X(o=-0.76,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.660 -2.754 -2.481 1.00 0.00 N ATOM 2 CA CYS A 1 3.551 -3.559 -1.997 1.00 0.00 C ATOM 3 C CYS A 1 2.929 -4.286 -3.191 1.00 0.00 C ATOM 4 O CYS A 1 2.894 -5.515 -3.224 1.00 0.00 O ATOM 5 CB CYS A 1 2.523 -2.712 -1.245 1.00 0.00 C ATOM 6 SG CYS A 1 3.105 -2.039 0.354 1.00 0.00 S ATOM 0 H3 CYS A 1 5.296 -2.527 -1.690 1.00 0.00 H new ATOM 0 HA CYS A 1 3.916 -4.291 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.220 -1.882 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.635 -3.318 -1.066 1.00 0.00 H new ATOM 11 N GLY A 2 2.452 -3.496 -4.142 1.00 0.00 N ATOM 12 CA GLY A 2 1.833 -4.049 -5.334 1.00 0.00 C ATOM 13 C GLY A 2 0.319 -4.181 -5.154 1.00 0.00 C ATOM 14 O GLY A 2 -0.361 -4.763 -5.997 1.00 0.00 O ATOM 0 H GLY A 2 2.482 -2.477 -4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.047 -3.409 -6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.264 -5.026 -5.552 1.00 0.00 H new ATOM 18 N GLU A 3 -0.164 -3.631 -4.050 1.00 0.00 N ATOM 19 CA GLU A 3 -1.584 -3.680 -3.749 1.00 0.00 C ATOM 20 C GLU A 3 -2.250 -2.351 -4.112 1.00 0.00 C ATOM 21 O GLU A 3 -1.569 -1.348 -4.322 1.00 0.00 O ATOM 22 CB GLU A 3 -1.821 -4.028 -2.278 1.00 0.00 C ATOM 23 CG GLU A 3 -1.328 -5.441 -1.963 1.00 0.00 C ATOM 24 CD GLU A 3 -1.623 -5.814 -0.508 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.763 -7.029 -0.251 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.703 -4.875 0.313 1.00 0.00 O ATOM 0 H GLU A 3 0.403 -3.149 -3.353 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.036 -4.467 -4.352 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.304 -3.309 -1.643 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.884 -3.950 -2.049 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.810 -6.155 -2.630 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.256 -5.506 -2.148 1.00 0.00 H new ATOM 33 N THR A 4 -3.573 -2.385 -4.173 1.00 0.00 N ATOM 34 CA THR A 4 -4.338 -1.196 -4.507 1.00 0.00 C ATOM 35 C THR A 4 -5.317 -0.858 -3.381 1.00 0.00 C ATOM 36 O THR A 4 -6.241 -1.623 -3.106 1.00 0.00 O ATOM 37 CB THR A 4 -5.022 -1.436 -5.855 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.654 -2.704 -5.702 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.019 -1.654 -6.990 1.00 0.00 C ATOM 0 H THR A 4 -4.135 -3.218 -3.997 1.00 0.00 H new ATOM 0 HA THR A 4 -3.691 -0.325 -4.605 1.00 0.00 H new ATOM 0 HB THR A 4 -5.661 -0.586 -6.094 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.063 -2.760 -4.813 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.556 -1.820 -7.924 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.384 -0.774 -7.088 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.401 -2.524 -6.768 1.00 0.00 H new ATOM 47 N CYS A 5 -5.081 0.288 -2.759 1.00 0.00 N ATOM 48 CA CYS A 5 -5.930 0.736 -1.669 1.00 0.00 C ATOM 49 C CYS A 5 -7.050 1.598 -2.255 1.00 0.00 C ATOM 50 O CYS A 5 -7.302 2.703 -1.777 1.00 0.00 O ATOM 51 CB CYS A 5 -5.131 1.487 -0.601 1.00 0.00 C ATOM 52 SG CYS A 5 -4.681 3.204 -1.045 1.00 0.00 S ATOM 0 H CYS A 5 -4.314 0.919 -2.989 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.364 -0.127 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.712 1.505 0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.218 0.930 -0.392 1.00 0.00 H new ATOM 57 N VAL A 6 -7.691 1.061 -3.283 1.00 0.00 N ATOM 58 CA VAL A 6 -8.777 1.767 -3.939 1.00 0.00 C ATOM 59 C VAL A 6 -9.882 2.056 -2.921 1.00 0.00 C ATOM 60 O VAL A 6 -10.661 2.992 -3.093 1.00 0.00 O ATOM 61 CB VAL A 6 -9.271 0.964 -5.145 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.659 1.434 -5.585 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.273 1.043 -6.302 1.00 0.00 C ATOM 0 H VAL A 6 -7.478 0.145 -3.677 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.430 2.726 -4.323 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.351 -0.080 -4.842 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.987 0.847 -6.443 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.365 1.302 -4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.616 2.488 -5.861 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.648 0.464 -7.146 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.146 2.083 -6.603 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.313 0.638 -5.982 1.00 0.00 H new ATOM 73 N GLY A 7 -9.913 1.235 -1.881 1.00 0.00 N ATOM 74 CA GLY A 7 -10.909 1.390 -0.835 1.00 0.00 C ATOM 75 C GLY A 7 -10.457 2.419 0.204 1.00 0.00 C ATOM 76 O GLY A 7 -11.282 3.117 0.792 1.00 0.00 O ATOM 0 H GLY A 7 -9.264 0.461 -1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.857 1.703 -1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.084 0.430 -0.349 1.00 0.00 H new ATOM 80 N GLY A 8 -9.134 2.436 0.426 1.00 0.00 N ATOM 81 CA GLY A 8 -8.566 3.395 1.358 1.00 0.00 C ATOM 82 C GLY A 8 -7.723 2.692 2.424 1.00 0.00 C ATOM 83 O GLY A 8 -7.360 3.296 3.432 1.00 0.00 O ATOM 0 H GLY A 8 -8.461 1.811 -0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.949 4.112 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.366 3.960 1.836 1.00 0.00 H new ATOM 87 N THR A 9 -7.437 1.424 2.164 1.00 0.00 N ATOM 88 CA THR A 9 -6.644 0.632 3.089 1.00 0.00 C ATOM 89 C THR A 9 -5.849 -0.434 2.332 1.00 0.00 C ATOM 90 O THR A 9 -6.171 -0.760 1.190 1.00 0.00 O ATOM 91 CB THR A 9 -7.587 0.051 4.143 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.516 1.102 4.395 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.896 -0.166 5.491 1.00 0.00 C ATOM 0 H THR A 9 -7.740 0.926 1.327 1.00 0.00 H new ATOM 0 HA THR A 9 -5.902 1.246 3.599 1.00 0.00 H new ATOM 0 HB THR A 9 -7.991 -0.896 3.785 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.166 0.810 5.067 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.610 -0.580 6.203 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.064 -0.860 5.366 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.521 0.787 5.865 1.00 0.00 H new ATOM 101 N CYS A 10 -4.824 -0.946 2.997 1.00 0.00 N ATOM 102 CA CYS A 10 -3.981 -1.968 2.402 1.00 0.00 C ATOM 103 C CYS A 10 -4.068 -3.227 3.267 1.00 0.00 C ATOM 104 O CYS A 10 -4.386 -3.149 4.452 1.00 0.00 O ATOM 105 CB CYS A 10 -2.538 -1.487 2.239 1.00 0.00 C ATOM 106 SG CYS A 10 -2.328 -0.060 1.112 1.00 0.00 S ATOM 0 H CYS A 10 -4.558 -0.672 3.943 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.335 -2.194 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.146 -1.218 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.933 -2.315 1.870 1.00 0.00 H new ATOM 111 N ASN A 11 -3.779 -4.358 2.640 1.00 0.00 N ATOM 112 CA ASN A 11 -3.820 -5.632 3.338 1.00 0.00 C ATOM 113 C ASN A 11 -2.404 -6.018 3.772 1.00 0.00 C ATOM 114 O ASN A 11 -2.147 -6.212 4.959 1.00 0.00 O ATOM 115 CB ASN A 11 -4.354 -6.741 2.429 1.00 0.00 C ATOM 116 CG ASN A 11 -4.314 -8.097 3.137 1.00 0.00 C ATOM 117 OD1 ASN A 11 -5.139 -8.411 3.979 1.00 0.00 O ATOM 118 ND2 ASN A 11 -3.312 -8.880 2.749 1.00 0.00 N ATOM 0 H ASN A 11 -3.516 -4.419 1.656 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.479 -5.523 4.200 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.377 -6.512 2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.760 -6.786 1.516 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.199 -9.806 3.162 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.656 -8.555 2.039 1.00 0.00 H new ATOM 125 N THR A 12 -1.524 -6.116 2.787 1.00 0.00 N ATOM 126 CA THR A 12 -0.141 -6.474 3.052 1.00 0.00 C ATOM 127 C THR A 12 0.391 -5.693 4.255 1.00 0.00 C ATOM 128 O THR A 12 0.058 -4.523 4.437 1.00 0.00 O ATOM 129 CB THR A 12 0.662 -6.239 1.771 1.00 0.00 C ATOM 130 OG1 THR A 12 0.299 -7.329 0.929 1.00 0.00 O ATOM 131 CG2 THR A 12 2.167 -6.416 1.983 1.00 0.00 C ATOM 0 H THR A 12 -1.742 -5.954 1.804 1.00 0.00 H new ATOM 0 HA THR A 12 -0.049 -7.526 3.322 1.00 0.00 H new ATOM 0 HB THR A 12 0.464 -5.234 1.397 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.670 -7.466 0.971 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.690 -6.238 1.043 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.515 -5.705 2.732 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.369 -7.431 2.324 1.00 0.00 H new ATOM 139 N PRO A 13 1.224 -6.385 5.061 1.00 0.00 N ATOM 140 CA PRO A 13 1.607 -5.868 6.364 1.00 0.00 C ATOM 141 C PRO A 13 2.625 -4.734 6.227 1.00 0.00 C ATOM 142 O PRO A 13 3.631 -4.878 5.535 1.00 0.00 O ATOM 143 CB PRO A 13 2.153 -7.069 7.119 1.00 0.00 C ATOM 144 CG PRO A 13 2.501 -8.102 6.059 1.00 0.00 C ATOM 145 CD PRO A 13 1.628 -7.774 4.858 1.00 0.00 C ATOM 0 HA PRO A 13 0.770 -5.423 6.902 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.032 -6.797 7.703 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.414 -7.460 7.818 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.558 -8.054 5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.307 -9.112 6.419 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.178 -7.894 3.924 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.762 -8.434 4.805 1.00 0.00 H new ATOM 153 N GLY A 14 2.326 -3.630 6.897 1.00 0.00 N ATOM 154 CA GLY A 14 3.203 -2.472 6.858 1.00 0.00 C ATOM 155 C GLY A 14 3.012 -1.682 5.562 1.00 0.00 C ATOM 156 O GLY A 14 3.807 -0.798 5.247 1.00 0.00 O ATOM 0 H GLY A 14 1.490 -3.513 7.469 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.999 -1.828 7.714 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.241 -2.795 6.942 1.00 0.00 H new ATOM 160 N CYS A 15 1.954 -2.031 4.844 1.00 0.00 N ATOM 161 CA CYS A 15 1.649 -1.367 3.589 1.00 0.00 C ATOM 162 C CYS A 15 0.638 -0.253 3.868 1.00 0.00 C ATOM 163 O CYS A 15 -0.418 -0.499 4.448 1.00 0.00 O ATOM 164 CB CYS A 15 1.136 -2.352 2.537 1.00 0.00 C ATOM 165 SG CYS A 15 2.421 -3.427 1.800 1.00 0.00 S ATOM 0 H CYS A 15 1.297 -2.765 5.108 1.00 0.00 H new ATOM 0 HA CYS A 15 2.559 -0.935 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.372 -2.982 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.651 -1.790 1.739 1.00 0.00 H new ATOM 170 N THR A 16 0.998 0.950 3.443 1.00 0.00 N ATOM 171 CA THR A 16 0.136 2.102 3.640 1.00 0.00 C ATOM 172 C THR A 16 -0.723 2.345 2.397 1.00 0.00 C ATOM 173 O THR A 16 -0.368 1.916 1.300 1.00 0.00 O ATOM 174 CB THR A 16 1.019 3.295 4.011 1.00 0.00 C ATOM 175 OG1 THR A 16 2.067 3.265 3.045 1.00 0.00 O ATOM 176 CG2 THR A 16 1.738 3.099 5.347 1.00 0.00 C ATOM 0 H THR A 16 1.875 1.151 2.963 1.00 0.00 H new ATOM 0 HA THR A 16 -0.568 1.934 4.455 1.00 0.00 H new ATOM 0 HB THR A 16 0.409 4.197 4.056 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.686 4.007 3.211 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.351 3.974 5.562 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.002 2.967 6.140 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.374 2.216 5.292 1.00 0.00 H new ATOM 184 N CYS A 17 -1.836 3.031 2.611 1.00 0.00 N ATOM 185 CA CYS A 17 -2.748 3.336 1.521 1.00 0.00 C ATOM 186 C CYS A 17 -2.229 4.578 0.794 1.00 0.00 C ATOM 187 O CYS A 17 -2.499 5.704 1.210 1.00 0.00 O ATOM 188 CB CYS A 17 -4.182 3.524 2.020 1.00 0.00 C ATOM 189 SG CYS A 17 -5.359 4.135 0.759 1.00 0.00 S ATOM 0 H CYS A 17 -2.127 3.384 3.523 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.782 2.497 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.546 2.571 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.172 4.223 2.856 1.00 0.00 H new ATOM 194 N SER A 18 -1.493 4.331 -0.280 1.00 0.00 N ATOM 195 CA SER A 18 -1.044 5.410 -1.144 1.00 0.00 C ATOM 196 C SER A 18 -1.936 5.495 -2.384 1.00 0.00 C ATOM 197 O SER A 18 -1.474 5.271 -3.501 1.00 0.00 O ATOM 198 CB SER A 18 0.417 5.215 -1.553 1.00 0.00 C ATOM 199 OG SER A 18 0.780 6.048 -2.651 1.00 0.00 O ATOM 0 H SER A 18 -1.196 3.400 -0.572 1.00 0.00 H new ATOM 0 HA SER A 18 -1.117 6.345 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.064 5.433 -0.703 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.583 4.171 -1.820 1.00 0.00 H new ATOM 0 HG SER A 18 0.199 5.853 -3.416 1.00 0.00 H new ATOM 205 N TRP A 19 -3.198 5.818 -2.144 1.00 0.00 N ATOM 206 CA TRP A 19 -4.187 5.812 -3.209 1.00 0.00 C ATOM 207 C TRP A 19 -3.501 6.277 -4.495 1.00 0.00 C ATOM 208 O TRP A 19 -2.605 7.119 -4.455 1.00 0.00 O ATOM 209 CB TRP A 19 -5.400 6.666 -2.835 1.00 0.00 C ATOM 210 CG TRP A 19 -6.735 6.099 -3.322 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.581 5.297 -2.660 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.347 6.323 -4.610 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.688 4.990 -3.424 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.542 5.634 -4.647 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.905 7.084 -5.706 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.394 5.636 -5.758 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.768 7.076 -6.809 1.00 0.00 C ATOM 218 CH2 TRP A 19 -8.974 6.387 -6.862 1.00 0.00 C ATOM 0 H TRP A 19 -3.559 6.086 -1.228 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.577 4.807 -3.368 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.436 6.772 -1.751 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.269 7.666 -3.249 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.417 4.937 -1.655 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.470 4.399 -3.143 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.974 7.631 -5.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.325 5.088 -5.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.476 7.645 -7.679 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.585 6.431 -7.752 1.00 0.00 H new ATOM 229 N PRO A 20 -3.959 5.693 -5.634 1.00 0.00 N ATOM 230 CA PRO A 20 -4.890 4.578 -5.582 1.00 0.00 C ATOM 231 C PRO A 20 -4.178 3.289 -5.167 1.00 0.00 C ATOM 232 O PRO A 20 -4.825 2.308 -4.803 1.00 0.00 O ATOM 233 CB PRO A 20 -5.491 4.502 -6.976 1.00 0.00 C ATOM 234 CG PRO A 20 -4.543 5.271 -7.881 1.00 0.00 C ATOM 235 CD PRO A 20 -3.605 6.077 -6.997 1.00 0.00 C ATOM 0 HA PRO A 20 -5.670 4.716 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.589 3.467 -7.303 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.490 4.939 -6.995 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.978 4.585 -8.512 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.101 5.930 -8.546 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.562 5.848 -7.215 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.736 7.148 -7.153 1.00 0.00 H new ATOM 243 N VAL A 21 -2.856 3.333 -5.235 1.00 0.00 N ATOM 244 CA VAL A 21 -2.055 2.140 -5.015 1.00 0.00 C ATOM 245 C VAL A 21 -1.594 2.104 -3.556 1.00 0.00 C ATOM 246 O VAL A 21 -1.867 3.028 -2.792 1.00 0.00 O ATOM 247 CB VAL A 21 -0.894 2.098 -6.010 1.00 0.00 C ATOM 248 CG1 VAL A 21 -1.371 1.638 -7.389 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.195 3.456 -6.096 1.00 0.00 C ATOM 0 H VAL A 21 -2.319 4.176 -5.439 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.648 1.243 -5.192 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.168 1.371 -5.647 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.526 1.617 -8.078 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.801 0.639 -7.311 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.126 2.330 -7.762 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.626 3.398 -6.810 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.908 4.212 -6.424 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.196 3.727 -5.115 1.00 0.00 H new ATOM 259 N CYS A 22 -0.902 1.027 -3.215 1.00 0.00 N ATOM 260 CA CYS A 22 -0.400 0.858 -1.862 1.00 0.00 C ATOM 261 C CYS A 22 1.092 1.199 -1.856 1.00 0.00 C ATOM 262 O CYS A 22 1.711 1.308 -2.914 1.00 0.00 O ATOM 263 CB CYS A 22 -0.664 -0.553 -1.332 1.00 0.00 C ATOM 264 SG CYS A 22 -2.388 -0.863 -0.800 1.00 0.00 S ATOM 0 H CYS A 22 -0.677 0.263 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.929 1.533 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.403 -1.272 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.001 -0.739 -0.489 1.00 0.00 H new ATOM 269 N THR A 23 1.626 1.358 -0.654 1.00 0.00 N ATOM 270 CA THR A 23 3.033 1.684 -0.498 1.00 0.00 C ATOM 271 C THR A 23 3.601 1.009 0.752 1.00 0.00 C ATOM 272 O THR A 23 2.852 0.468 1.564 1.00 0.00 O ATOM 273 CB THR A 23 3.165 3.208 -0.478 1.00 0.00 C ATOM 274 OG1 THR A 23 1.973 3.652 0.164 1.00 0.00 O ATOM 275 CG2 THR A 23 3.085 3.821 -1.878 1.00 0.00 C ATOM 0 H THR A 23 1.110 1.267 0.221 1.00 0.00 H new ATOM 0 HA THR A 23 3.623 1.303 -1.332 1.00 0.00 H new ATOM 0 HB THR A 23 4.112 3.484 -0.014 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.059 3.532 1.133 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.184 4.904 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.890 3.423 -2.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.124 3.573 -2.329 1.00 0.00 H new ATOM 283 N ARG A 24 4.920 1.063 0.867 1.00 0.00 N ATOM 284 CA ARG A 24 5.597 0.463 2.004 1.00 0.00 C ATOM 285 C ARG A 24 6.774 1.337 2.443 1.00 0.00 C ATOM 286 O ARG A 24 7.710 1.554 1.675 1.00 0.00 O ATOM 287 CB ARG A 24 6.110 -0.938 1.664 1.00 0.00 C ATOM 288 CG ARG A 24 7.174 -1.390 2.665 1.00 0.00 C ATOM 289 CD ARG A 24 6.993 -2.866 3.028 1.00 0.00 C ATOM 290 NE ARG A 24 8.297 -3.564 2.974 1.00 0.00 N ATOM 291 CZ ARG A 24 9.188 -3.571 3.975 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.921 -2.918 5.114 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.346 -4.232 3.837 1.00 0.00 N ATOM 0 H ARG A 24 5.538 1.513 0.192 1.00 0.00 H new ATOM 0 HA ARG A 24 4.874 0.385 2.816 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.279 -1.644 1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.528 -0.942 0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.166 -1.235 2.241 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.113 -0.780 3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.565 -2.954 4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.291 -3.335 2.339 1.00 0.00 H new ATOM 0 HE ARG A 24 8.532 -4.072 2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.040 -2.416 5.219 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.599 -2.923 5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.549 -4.730 2.970 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.024 -4.237 4.599 1.00 0.00 H new ATOM 307 N ASN A 25 6.687 1.815 3.676 1.00 0.00 N ATOM 308 CA ASN A 25 7.733 2.661 4.225 1.00 0.00 C ATOM 309 C ASN A 25 7.912 3.890 3.332 1.00 0.00 C ATOM 310 O ASN A 25 8.974 4.510 3.329 1.00 0.00 O ATOM 311 CB ASN A 25 9.070 1.918 4.280 1.00 0.00 C ATOM 312 CG ASN A 25 9.123 0.973 5.483 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.633 1.270 6.560 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.744 -0.177 5.240 1.00 0.00 N ATOM 0 H ASN A 25 5.909 1.633 4.310 1.00 0.00 H new ATOM 0 HA ASN A 25 7.438 2.949 5.234 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.213 1.350 3.361 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.887 2.637 4.341 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.833 -0.875 5.979 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.132 -0.362 4.315 1.00 0.00 H new ATOM 321 N GLY A 26 6.856 4.205 2.595 1.00 0.00 N ATOM 322 CA GLY A 26 6.883 5.348 1.700 1.00 0.00 C ATOM 323 C GLY A 26 7.557 4.991 0.373 1.00 0.00 C ATOM 324 O GLY A 26 8.071 5.865 -0.322 1.00 0.00 O ATOM 0 H GLY A 26 5.977 3.688 2.600 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.866 5.693 1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.417 6.172 2.173 1.00 0.00 H new ATOM 328 N LEU A 27 7.532 3.703 0.062 1.00 0.00 N ATOM 329 CA LEU A 27 8.134 3.218 -1.168 1.00 0.00 C ATOM 330 C LEU A 27 7.280 2.082 -1.736 1.00 0.00 C ATOM 331 O LEU A 27 6.940 1.140 -1.021 1.00 0.00 O ATOM 332 CB LEU A 27 9.595 2.831 -0.934 1.00 0.00 C ATOM 333 CG LEU A 27 10.442 3.845 -0.162 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.639 3.165 0.506 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.871 5.003 -1.065 1.00 0.00 C ATOM 0 H LEU A 27 7.104 2.981 0.641 1.00 0.00 H new ATOM 0 HA LEU A 27 8.154 4.008 -1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.617 1.884 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.064 2.658 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 27 9.827 4.268 0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.224 3.908 1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.284 2.405 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.263 2.697 -0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.472 5.709 -0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.461 4.617 -1.896 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.987 5.510 -1.452 1.00 0.00 H new ATOM 347 N PRO A 28 6.952 2.211 -3.039 1.00 0.00 N ATOM 348 CA PRO A 28 5.949 1.354 -3.647 1.00 0.00 C ATOM 349 C PRO A 28 6.502 -0.053 -3.888 1.00 0.00 C ATOM 350 O PRO A 28 6.929 -0.374 -4.996 1.00 0.00 O ATOM 351 CB PRO A 28 5.550 2.064 -4.930 1.00 0.00 C ATOM 352 CG PRO A 28 6.678 3.038 -5.233 1.00 0.00 C ATOM 353 CD PRO A 28 7.349 3.322 -3.899 1.00 0.00 C ATOM 0 HA PRO A 28 5.081 1.202 -3.006 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.418 1.353 -5.745 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.602 2.589 -4.808 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.385 2.609 -5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.294 3.955 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.433 3.373 -4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.023 4.277 -3.487 1.00 0.00 H new ATOM 361 N VAL A 29 6.476 -0.853 -2.833 1.00 0.00 N ATOM 362 CA VAL A 29 6.969 -2.217 -2.916 1.00 0.00 C ATOM 363 C VAL A 29 5.911 -3.172 -2.360 1.00 0.00 C ATOM 364 O VAL A 29 6.242 -4.240 -1.846 1.00 0.00 O ATOM 365 CB VAL A 29 8.315 -2.332 -2.197 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.352 -1.396 -2.822 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.162 -2.059 -0.699 1.00 0.00 C ATOM 0 H VAL A 29 6.121 -0.583 -1.916 1.00 0.00 H new ATOM 0 HA VAL A 29 7.146 -2.496 -3.955 1.00 0.00 H new ATOM 0 HB VAL A 29 8.672 -3.355 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.299 -1.497 -2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.493 -1.657 -3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.004 -0.366 -2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.133 -2.147 -0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.772 -1.052 -0.551 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.472 -2.783 -0.266 1.00 0.00 H new TER 377 VAL A 29