USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 ALA H1 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -140:sc= 1.01 USER MOD Set 1.2: A 23 THR OG1 : rot -89:sc= 1.21 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) 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= 0.876 K(o=0.88,f=0) USER MOD Single : A 12 THR OG1 : rot 66:sc= 0.737 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.804 2.231 -3.366 1.00 0.00 N ATOM 2 CA ALA A 1 4.478 2.346 -4.781 1.00 0.00 C ATOM 3 C ALA A 1 3.683 1.148 -5.289 1.00 0.00 C ATOM 4 O ALA A 1 4.130 0.008 -5.194 1.00 0.00 O ATOM 5 CB ALA A 1 5.751 2.517 -5.597 1.00 0.00 C ATOM 0 H3 ALA A 1 5.344 3.067 -3.065 1.00 0.00 H new ATOM 0 HA ALA A 1 3.847 3.227 -4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.497 2.602 -6.654 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.271 3.419 -5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.398 1.652 -5.448 1.00 0.00 H new ATOM 11 N GLY A 2 2.508 1.434 -5.842 1.00 0.00 N ATOM 12 CA GLY A 2 1.649 0.396 -6.385 1.00 0.00 C ATOM 13 C GLY A 2 1.057 -0.510 -5.323 1.00 0.00 C ATOM 14 O GLY A 2 0.660 -1.635 -5.618 1.00 0.00 O ATOM 0 H GLY A 2 2.132 2.379 -5.924 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.840 0.861 -6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.221 -0.208 -7.090 1.00 0.00 H new ATOM 18 N GLU A 3 0.986 -0.021 -4.094 1.00 0.00 N ATOM 19 CA GLU A 3 0.432 -0.801 -3.000 1.00 0.00 C ATOM 20 C GLU A 3 -0.837 -0.143 -2.476 1.00 0.00 C ATOM 21 O GLU A 3 -0.796 0.947 -1.890 1.00 0.00 O ATOM 22 CB GLU A 3 1.459 -0.922 -1.879 1.00 0.00 C ATOM 23 CG GLU A 3 1.092 -1.903 -0.778 1.00 0.00 C ATOM 24 CD GLU A 3 1.120 -3.354 -1.207 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.754 -3.662 -2.356 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.477 -4.200 -0.363 1.00 0.00 O ATOM 0 H GLU A 3 1.305 0.911 -3.830 1.00 0.00 H new ATOM 0 HA GLU A 3 0.184 -1.798 -3.366 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.413 -1.224 -2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.607 0.062 -1.434 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.780 -1.769 0.057 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.094 -1.663 -0.411 1.00 0.00 H new ATOM 33 N THR A 4 -1.962 -0.801 -2.686 1.00 0.00 N ATOM 34 CA THR A 4 -3.237 -0.279 -2.234 1.00 0.00 C ATOM 35 C THR A 4 -3.758 -1.068 -1.047 1.00 0.00 C ATOM 36 O THR A 4 -3.469 -2.253 -0.902 1.00 0.00 O ATOM 37 CB THR A 4 -4.294 -0.295 -3.346 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.429 -1.620 -3.880 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.933 0.676 -4.460 1.00 0.00 C ATOM 0 H THR A 4 -2.018 -1.699 -3.167 1.00 0.00 H new ATOM 0 HA THR A 4 -3.059 0.755 -1.939 1.00 0.00 H new ATOM 0 HB THR A 4 -5.244 0.018 -2.913 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.107 -1.620 -4.588 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.700 0.643 -5.234 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.869 1.686 -4.056 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.971 0.395 -4.890 1.00 0.00 H new ATOM 47 N CYS A 5 -4.536 -0.406 -0.211 1.00 0.00 N ATOM 48 CA CYS A 5 -5.107 -1.048 0.964 1.00 0.00 C ATOM 49 C CYS A 5 -6.623 -1.010 0.892 1.00 0.00 C ATOM 50 O CYS A 5 -7.297 -0.753 1.882 1.00 0.00 O ATOM 51 CB CYS A 5 -4.622 -0.359 2.245 1.00 0.00 C ATOM 52 SG CYS A 5 -4.947 -1.308 3.767 1.00 0.00 S ATOM 0 H CYS A 5 -4.789 0.576 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.778 -2.087 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.550 -0.178 2.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.105 0.615 2.326 1.00 0.00 H new ATOM 57 N VAL A 6 -7.157 -1.267 -0.292 1.00 0.00 N ATOM 58 CA VAL A 6 -8.601 -1.257 -0.499 1.00 0.00 C ATOM 59 C VAL A 6 -9.276 -2.332 0.352 1.00 0.00 C ATOM 60 O VAL A 6 -10.342 -2.110 0.922 1.00 0.00 O ATOM 61 CB VAL A 6 -8.966 -1.472 -1.984 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.462 -1.297 -2.207 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.175 -0.521 -2.872 1.00 0.00 C ATOM 0 H VAL A 6 -6.613 -1.486 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.962 -0.274 -0.195 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.702 -2.495 -2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.694 -1.453 -3.261 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.007 -2.023 -1.604 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.758 -0.289 -1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.445 -0.687 -3.915 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.404 0.509 -2.597 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.108 -0.703 -2.740 1.00 0.00 H new ATOM 73 N GLY A 7 -8.634 -3.490 0.438 1.00 0.00 N ATOM 74 CA GLY A 7 -9.169 -4.589 1.223 1.00 0.00 C ATOM 75 C GLY A 7 -8.749 -4.534 2.675 1.00 0.00 C ATOM 76 O GLY A 7 -8.910 -5.500 3.418 1.00 0.00 O ATOM 0 H GLY A 7 -7.747 -3.690 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.257 -4.575 1.164 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.838 -5.533 0.790 1.00 0.00 H new ATOM 80 N GLY A 8 -8.205 -3.397 3.069 1.00 0.00 N ATOM 81 CA GLY A 8 -7.754 -3.206 4.438 1.00 0.00 C ATOM 82 C GLY A 8 -6.549 -4.057 4.778 1.00 0.00 C ATOM 83 O GLY A 8 -6.276 -4.332 5.944 1.00 0.00 O ATOM 0 H GLY A 8 -8.064 -2.590 2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.507 -2.156 4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.568 -3.446 5.122 1.00 0.00 H new ATOM 87 N THR A 9 -5.833 -4.466 3.748 1.00 0.00 N ATOM 88 CA THR A 9 -4.644 -5.290 3.899 1.00 0.00 C ATOM 89 C THR A 9 -3.662 -5.029 2.762 1.00 0.00 C ATOM 90 O THR A 9 -4.072 -4.735 1.636 1.00 0.00 O ATOM 91 CB THR A 9 -5.005 -6.789 3.926 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.198 -7.021 3.162 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.202 -7.284 5.352 1.00 0.00 C ATOM 0 H THR A 9 -6.058 -4.237 2.780 1.00 0.00 H new ATOM 0 HA THR A 9 -4.179 -5.023 4.848 1.00 0.00 H new ATOM 0 HB THR A 9 -4.176 -7.343 3.484 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.419 -7.975 3.183 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.455 -8.344 5.337 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.282 -7.139 5.918 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.010 -6.724 5.823 1.00 0.00 H new ATOM 101 N CYS A 10 -2.374 -5.141 3.058 1.00 0.00 N ATOM 102 CA CYS A 10 -1.336 -4.929 2.057 1.00 0.00 C ATOM 103 C CYS A 10 -0.583 -6.222 1.800 1.00 0.00 C ATOM 104 O CYS A 10 -0.685 -7.183 2.567 1.00 0.00 O ATOM 105 CB CYS A 10 -0.337 -3.855 2.494 1.00 0.00 C ATOM 106 SG CYS A 10 -1.094 -2.331 3.154 1.00 0.00 S ATOM 0 H CYS A 10 -2.022 -5.378 3.986 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.831 -4.594 1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.320 -4.277 3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.290 -3.593 1.642 1.00 0.00 H new ATOM 111 N ASN A 11 0.191 -6.220 0.734 1.00 0.00 N ATOM 112 CA ASN A 11 1.007 -7.361 0.351 1.00 0.00 C ATOM 113 C ASN A 11 2.372 -7.225 0.999 1.00 0.00 C ATOM 114 O ASN A 11 3.012 -8.207 1.377 1.00 0.00 O ATOM 115 CB ASN A 11 1.173 -7.407 -1.173 1.00 0.00 C ATOM 116 CG ASN A 11 -0.148 -7.366 -1.915 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.912 -8.331 -1.905 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.436 -6.239 -2.552 1.00 0.00 N ATOM 0 H ASN A 11 0.274 -5.423 0.103 1.00 0.00 H new ATOM 0 HA ASN A 11 0.521 -8.279 0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.788 -6.565 -1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.709 -8.316 -1.447 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.318 -6.150 -3.057 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.224 -5.461 -2.537 1.00 0.00 H new ATOM 125 N THR A 12 2.806 -5.978 1.104 1.00 0.00 N ATOM 126 CA THR A 12 4.093 -5.640 1.682 1.00 0.00 C ATOM 127 C THR A 12 4.124 -5.936 3.182 1.00 0.00 C ATOM 128 O THR A 12 3.268 -5.470 3.937 1.00 0.00 O ATOM 129 CB THR A 12 4.405 -4.148 1.447 1.00 0.00 C ATOM 130 OG1 THR A 12 4.223 -3.826 0.063 1.00 0.00 O ATOM 131 CG2 THR A 12 5.830 -3.812 1.859 1.00 0.00 C ATOM 0 H THR A 12 2.270 -5.169 0.788 1.00 0.00 H new ATOM 0 HA THR A 12 4.849 -6.255 1.193 1.00 0.00 H new ATOM 0 HB THR A 12 3.720 -3.560 2.059 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.276 -3.917 -0.172 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.020 -2.753 1.682 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.964 -4.032 2.918 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.529 -4.409 1.273 1.00 0.00 H new ATOM 139 N PRO A 13 5.116 -6.719 3.635 1.00 0.00 N ATOM 140 CA PRO A 13 5.254 -7.071 5.045 1.00 0.00 C ATOM 141 C PRO A 13 5.574 -5.857 5.912 1.00 0.00 C ATOM 142 O PRO A 13 6.447 -5.045 5.580 1.00 0.00 O ATOM 143 CB PRO A 13 6.416 -8.066 5.066 1.00 0.00 C ATOM 144 CG PRO A 13 7.180 -7.792 3.819 1.00 0.00 C ATOM 145 CD PRO A 13 6.173 -7.323 2.807 1.00 0.00 C ATOM 0 HA PRO A 13 4.329 -7.480 5.451 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.039 -7.927 5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.055 -9.094 5.090 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.944 -7.033 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.693 -8.689 3.471 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.605 -6.600 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.791 -8.149 2.207 1.00 0.00 H new ATOM 153 N GLY A 14 4.858 -5.747 7.019 1.00 0.00 N ATOM 154 CA GLY A 14 5.052 -4.642 7.940 1.00 0.00 C ATOM 155 C GLY A 14 4.608 -3.312 7.361 1.00 0.00 C ATOM 156 O GLY A 14 5.173 -2.268 7.685 1.00 0.00 O ATOM 0 H GLY A 14 4.137 -6.411 7.301 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.497 -4.838 8.858 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.106 -4.582 8.212 1.00 0.00 H new ATOM 160 N ALA A 15 3.594 -3.349 6.509 1.00 0.00 N ATOM 161 CA ALA A 15 3.076 -2.139 5.896 1.00 0.00 C ATOM 162 C ALA A 15 1.831 -1.658 6.628 1.00 0.00 C ATOM 163 O ALA A 15 0.972 -2.454 7.007 1.00 0.00 O ATOM 164 CB ALA A 15 2.772 -2.368 4.424 1.00 0.00 C ATOM 0 H ALA A 15 3.115 -4.204 6.228 1.00 0.00 H new ATOM 0 HA ALA A 15 3.841 -1.366 5.971 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.385 -1.448 3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.685 -2.662 3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.028 -3.158 4.325 1.00 0.00 H new ATOM 170 N THR A 16 1.737 -0.354 6.808 1.00 0.00 N ATOM 171 CA THR A 16 0.602 0.252 7.469 1.00 0.00 C ATOM 172 C THR A 16 -0.472 0.580 6.440 1.00 0.00 C ATOM 173 O THR A 16 -0.170 0.864 5.277 1.00 0.00 O ATOM 174 CB THR A 16 1.013 1.535 8.206 1.00 0.00 C ATOM 175 OG1 THR A 16 2.347 1.389 8.716 1.00 0.00 O ATOM 176 CG2 THR A 16 0.062 1.832 9.357 1.00 0.00 C ATOM 0 H THR A 16 2.445 0.312 6.500 1.00 0.00 H new ATOM 0 HA THR A 16 0.213 -0.456 8.200 1.00 0.00 H new ATOM 0 HB THR A 16 0.972 2.365 7.500 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.610 2.209 9.185 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.376 2.746 9.862 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.949 1.960 8.970 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.077 1.003 10.065 1.00 0.00 H new ATOM 184 N CYS A 17 -1.718 0.529 6.859 1.00 0.00 N ATOM 185 CA CYS A 17 -2.825 0.808 5.964 1.00 0.00 C ATOM 186 C CYS A 17 -3.169 2.292 5.952 1.00 0.00 C ATOM 187 O CYS A 17 -3.245 2.939 6.997 1.00 0.00 O ATOM 188 CB CYS A 17 -4.055 -0.010 6.356 1.00 0.00 C ATOM 189 SG CYS A 17 -5.425 0.094 5.157 1.00 0.00 S ATOM 0 H CYS A 17 -1.992 0.297 7.814 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.514 0.522 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.764 -1.054 6.470 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.410 0.330 7.329 1.00 0.00 H new ATOM 194 N SER A 18 -3.382 2.812 4.759 1.00 0.00 N ATOM 195 CA SER A 18 -3.737 4.203 4.554 1.00 0.00 C ATOM 196 C SER A 18 -4.767 4.265 3.445 1.00 0.00 C ATOM 197 O SER A 18 -4.522 4.854 2.398 1.00 0.00 O ATOM 198 CB SER A 18 -2.495 5.021 4.193 1.00 0.00 C ATOM 199 OG SER A 18 -1.505 4.906 5.202 1.00 0.00 O ATOM 0 H SER A 18 -3.313 2.275 3.895 1.00 0.00 H new ATOM 0 HA SER A 18 -4.153 4.627 5.468 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.092 4.677 3.241 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.769 6.068 4.064 1.00 0.00 H new ATOM 0 HG SER A 18 -1.078 5.777 5.342 1.00 0.00 H new ATOM 205 N TRP A 19 -5.893 3.586 3.690 1.00 0.00 N ATOM 206 CA TRP A 19 -6.993 3.467 2.732 1.00 0.00 C ATOM 207 C TRP A 19 -7.133 4.705 1.845 1.00 0.00 C ATOM 208 O TRP A 19 -7.209 5.832 2.333 1.00 0.00 O ATOM 209 CB TRP A 19 -8.313 3.208 3.463 1.00 0.00 C ATOM 210 CG TRP A 19 -9.285 2.410 2.645 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.423 1.054 2.637 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.231 2.913 1.696 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.395 0.682 1.744 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.910 1.804 1.155 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.572 4.192 1.254 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.906 1.938 0.193 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.563 4.325 0.300 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.221 3.204 -0.221 1.00 0.00 C ATOM 0 H TRP A 19 -6.066 3.099 4.569 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.756 2.622 2.085 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.109 2.679 4.394 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.768 4.162 3.731 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.850 0.371 3.246 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.687 -0.276 1.550 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.070 5.062 1.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.412 1.074 -0.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.835 5.310 -0.050 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.992 3.341 -0.964 1.00 0.00 H new ATOM 229 N PRO A 20 -7.153 4.497 0.519 1.00 0.00 N ATOM 230 CA PRO A 20 -7.067 3.175 -0.091 1.00 0.00 C ATOM 231 C PRO A 20 -5.654 2.775 -0.524 1.00 0.00 C ATOM 232 O PRO A 20 -5.486 2.031 -1.489 1.00 0.00 O ATOM 233 CB PRO A 20 -7.951 3.357 -1.309 1.00 0.00 C ATOM 234 CG PRO A 20 -7.723 4.775 -1.737 1.00 0.00 C ATOM 235 CD PRO A 20 -7.284 5.542 -0.507 1.00 0.00 C ATOM 0 HA PRO A 20 -7.357 2.384 0.600 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.684 2.657 -2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.999 3.180 -1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.962 4.825 -2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.634 5.203 -2.154 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.341 6.062 -0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.017 6.296 -0.221 1.00 0.00 H new ATOM 243 N VAL A 21 -4.643 3.252 0.183 1.00 0.00 N ATOM 244 CA VAL A 21 -3.259 2.918 -0.164 1.00 0.00 C ATOM 245 C VAL A 21 -2.483 2.377 1.029 1.00 0.00 C ATOM 246 O VAL A 21 -2.998 2.312 2.139 1.00 0.00 O ATOM 247 CB VAL A 21 -2.492 4.123 -0.755 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.980 4.436 -2.160 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.612 5.349 0.136 1.00 0.00 C ATOM 0 H VAL A 21 -4.745 3.865 0.992 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.332 2.141 -0.925 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.438 3.849 -0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.426 5.287 -2.556 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.821 3.569 -2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.043 4.676 -2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.061 6.178 -0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.662 5.624 0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.199 5.126 1.120 1.00 0.00 H new ATOM 259 N CYS A 22 -1.248 1.968 0.787 1.00 0.00 N ATOM 260 CA CYS A 22 -0.404 1.421 1.842 1.00 0.00 C ATOM 261 C CYS A 22 0.831 2.286 2.063 1.00 0.00 C ATOM 262 O CYS A 22 1.399 2.829 1.114 1.00 0.00 O ATOM 263 CB CYS A 22 0.008 -0.007 1.498 1.00 0.00 C ATOM 264 SG CYS A 22 -1.384 -1.187 1.501 1.00 0.00 S ATOM 0 H CYS A 22 -0.805 2.004 -0.131 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.981 1.413 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.478 -0.014 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.760 -0.342 2.213 1.00 0.00 H new ATOM 269 N THR A 23 1.242 2.410 3.318 1.00 0.00 N ATOM 270 CA THR A 23 2.409 3.203 3.672 1.00 0.00 C ATOM 271 C THR A 23 3.275 2.457 4.676 1.00 0.00 C ATOM 272 O THR A 23 2.807 1.560 5.364 1.00 0.00 O ATOM 273 CB THR A 23 2.015 4.563 4.291 1.00 0.00 C ATOM 274 OG1 THR A 23 1.116 4.357 5.388 1.00 0.00 O ATOM 275 CG2 THR A 23 1.364 5.477 3.262 1.00 0.00 C ATOM 0 H THR A 23 0.780 1.967 4.112 1.00 0.00 H new ATOM 0 HA THR A 23 2.961 3.379 2.748 1.00 0.00 H new ATOM 0 HB THR A 23 2.926 5.045 4.645 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.193 4.352 5.058 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.100 6.424 3.732 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.062 5.660 2.445 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.464 5.002 2.872 1.00 0.00 H new ATOM 283 N ARG A 24 4.532 2.837 4.766 1.00 0.00 N ATOM 284 CA ARG A 24 5.450 2.221 5.702 1.00 0.00 C ATOM 285 C ARG A 24 6.490 3.247 6.116 1.00 0.00 C ATOM 286 O ARG A 24 7.115 3.878 5.265 1.00 0.00 O ATOM 287 CB ARG A 24 6.116 0.983 5.090 1.00 0.00 C ATOM 288 CG ARG A 24 6.944 0.188 6.087 1.00 0.00 C ATOM 289 CD ARG A 24 7.335 -1.176 5.540 1.00 0.00 C ATOM 290 NE ARG A 24 8.206 -1.080 4.367 1.00 0.00 N ATOM 291 CZ ARG A 24 8.690 -2.137 3.713 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.372 -3.368 4.105 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.487 -1.963 2.662 1.00 0.00 N ATOM 0 H ARG A 24 4.945 3.576 4.197 1.00 0.00 H new ATOM 0 HA ARG A 24 4.898 1.887 6.581 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.346 0.336 4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.756 1.294 4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.844 0.749 6.341 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.377 0.060 7.009 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.842 -1.745 6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.434 -1.730 5.276 1.00 0.00 H new ATOM 0 HE ARG A 24 8.457 -0.151 4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.757 -3.505 4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.743 -4.175 3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.729 -1.021 2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.857 -2.772 2.163 1.00 0.00 H new ATOM 307 N ASN A 25 6.638 3.432 7.424 1.00 0.00 N ATOM 308 CA ASN A 25 7.579 4.406 7.982 1.00 0.00 C ATOM 309 C ASN A 25 7.230 5.816 7.497 1.00 0.00 C ATOM 310 O ASN A 25 8.102 6.651 7.269 1.00 0.00 O ATOM 311 CB ASN A 25 9.024 4.047 7.607 1.00 0.00 C ATOM 312 CG ASN A 25 10.050 4.779 8.454 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.096 4.614 9.670 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.876 5.595 7.817 1.00 0.00 N ATOM 0 H ASN A 25 6.112 2.914 8.128 1.00 0.00 H new ATOM 0 HA ASN A 25 7.497 4.381 9.069 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.167 2.972 7.719 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.191 4.283 6.556 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.583 6.114 8.338 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.805 5.704 6.805 1.00 0.00 H new ATOM 321 N GLY A 26 5.932 6.067 7.342 1.00 0.00 N ATOM 322 CA GLY A 26 5.464 7.365 6.889 1.00 0.00 C ATOM 323 C GLY A 26 5.717 7.604 5.412 1.00 0.00 C ATOM 324 O GLY A 26 5.605 8.731 4.933 1.00 0.00 O ATOM 0 H GLY A 26 5.192 5.389 7.524 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.396 7.449 7.087 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.958 8.145 7.468 1.00 0.00 H new ATOM 328 N LEU A 27 6.043 6.545 4.685 1.00 0.00 N ATOM 329 CA LEU A 27 6.300 6.651 3.257 1.00 0.00 C ATOM 330 C LEU A 27 5.368 5.721 2.497 1.00 0.00 C ATOM 331 O LEU A 27 5.285 4.534 2.808 1.00 0.00 O ATOM 332 CB LEU A 27 7.759 6.303 2.946 1.00 0.00 C ATOM 333 CG LEU A 27 8.804 7.210 3.602 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.206 6.700 3.315 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.649 8.644 3.112 1.00 0.00 C ATOM 0 H LEU A 27 6.136 5.602 5.062 1.00 0.00 H new ATOM 0 HA LEU A 27 6.117 7.679 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.945 5.276 3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.901 6.336 1.866 1.00 0.00 H new ATOM 0 HG LEU A 27 8.645 7.195 4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.936 7.356 3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.314 5.691 3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.375 6.687 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.400 9.274 3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.782 8.675 2.031 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.654 9.010 3.366 1.00 0.00 H new ATOM 347 N PRO A 28 4.645 6.241 1.501 1.00 0.00 N ATOM 348 CA PRO A 28 3.714 5.442 0.710 1.00 0.00 C ATOM 349 C PRO A 28 4.425 4.385 -0.118 1.00 0.00 C ATOM 350 O PRO A 28 5.505 4.620 -0.662 1.00 0.00 O ATOM 351 CB PRO A 28 3.022 6.448 -0.207 1.00 0.00 C ATOM 352 CG PRO A 28 3.374 7.799 0.327 1.00 0.00 C ATOM 353 CD PRO A 28 4.671 7.644 1.071 1.00 0.00 C ATOM 0 HA PRO A 28 3.020 4.899 1.352 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.360 6.335 -1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.942 6.297 -0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.476 8.521 -0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.591 8.170 0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.529 7.854 0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.732 8.324 1.920 1.00 0.00 H new ATOM 361 N VAL A 29 3.805 3.227 -0.217 1.00 0.00 N ATOM 362 CA VAL A 29 4.362 2.131 -0.986 1.00 0.00 C ATOM 363 C VAL A 29 3.867 2.217 -2.428 1.00 0.00 C ATOM 364 O VAL A 29 2.661 2.305 -2.676 1.00 0.00 O ATOM 365 CB VAL A 29 4.007 0.758 -0.364 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.698 -0.368 -1.121 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.395 0.724 1.108 1.00 0.00 C ATOM 0 H VAL A 29 2.911 3.019 0.227 1.00 0.00 H new ATOM 0 HA VAL A 29 5.448 2.217 -0.972 1.00 0.00 H new ATOM 0 HB VAL A 29 2.929 0.615 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.436 -1.325 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.375 -0.358 -2.162 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.778 -0.228 -1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.139 -0.248 1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.468 0.890 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.857 1.505 1.644 1.00 0.00 H new TER 377 VAL A 29