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 -160:sc= 1.04 USER MOD Set 1.2: A 23 THR OG1 : rot -100:sc= 1.11 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= -0.0315 K(o=-0.032,f=-0.8) USER MOD Single : A 12 THR OG1 : rot -140:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.053 K(o=-0.053,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.046 2.779 -3.502 1.00 0.00 N ATOM 2 CA ALA A 1 3.460 2.820 -4.834 1.00 0.00 C ATOM 3 C ALA A 1 2.988 1.443 -5.282 1.00 0.00 C ATOM 4 O ALA A 1 3.729 0.466 -5.204 1.00 0.00 O ATOM 5 CB ALA A 1 4.461 3.385 -5.830 1.00 0.00 C ATOM 0 H3 ALA A 1 4.356 3.734 -3.230 1.00 0.00 H new ATOM 0 HA ALA A 1 2.587 3.472 -4.794 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.012 3.411 -6.823 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.740 4.396 -5.532 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.350 2.754 -5.850 1.00 0.00 H new ATOM 11 N GLY A 2 1.749 1.379 -5.752 1.00 0.00 N ATOM 12 CA GLY A 2 1.185 0.125 -6.212 1.00 0.00 C ATOM 13 C GLY A 2 0.378 -0.572 -5.140 1.00 0.00 C ATOM 14 O GLY A 2 -0.663 -1.166 -5.425 1.00 0.00 O ATOM 0 H GLY A 2 1.121 2.179 -5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.549 0.312 -7.078 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.989 -0.532 -6.543 1.00 0.00 H new ATOM 18 N GLU A 3 0.855 -0.496 -3.909 1.00 0.00 N ATOM 19 CA GLU A 3 0.176 -1.124 -2.787 1.00 0.00 C ATOM 20 C GLU A 3 -1.081 -0.366 -2.414 1.00 0.00 C ATOM 21 O GLU A 3 -1.027 0.802 -2.016 1.00 0.00 O ATOM 22 CB GLU A 3 1.100 -1.198 -1.577 1.00 0.00 C ATOM 23 CG GLU A 3 2.238 -2.170 -1.758 1.00 0.00 C ATOM 24 CD GLU A 3 1.855 -3.593 -1.406 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.759 -3.902 -0.194 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.639 -4.400 -2.327 1.00 0.00 O ATOM 0 H GLU A 3 1.713 -0.004 -3.660 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.102 -2.133 -3.093 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.506 -0.206 -1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.519 -1.488 -0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.578 -2.135 -2.793 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.077 -1.860 -1.136 1.00 0.00 H new ATOM 33 N THR A 4 -2.206 -1.040 -2.508 1.00 0.00 N ATOM 34 CA THR A 4 -3.465 -0.443 -2.147 1.00 0.00 C ATOM 35 C THR A 4 -4.024 -1.131 -0.920 1.00 0.00 C ATOM 36 O THR A 4 -3.805 -2.320 -0.707 1.00 0.00 O ATOM 37 CB THR A 4 -4.498 -0.496 -3.280 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.582 -1.821 -3.816 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.147 0.487 -4.386 1.00 0.00 C ATOM 0 H THR A 4 -2.271 -2.005 -2.833 1.00 0.00 H new ATOM 0 HA THR A 4 -3.270 0.609 -1.939 1.00 0.00 H new ATOM 0 HB THR A 4 -5.466 -0.216 -2.864 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.246 -1.841 -4.537 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.896 0.428 -5.176 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.126 1.499 -3.981 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.168 0.240 -4.795 1.00 0.00 H new ATOM 47 N CYS A 5 -4.738 -0.382 -0.114 1.00 0.00 N ATOM 48 CA CYS A 5 -5.315 -0.930 1.099 1.00 0.00 C ATOM 49 C CYS A 5 -6.828 -0.838 1.043 1.00 0.00 C ATOM 50 O CYS A 5 -7.481 -0.537 2.033 1.00 0.00 O ATOM 51 CB CYS A 5 -4.775 -0.201 2.336 1.00 0.00 C ATOM 52 SG CYS A 5 -5.085 -1.080 3.905 1.00 0.00 S ATOM 0 H CYS A 5 -4.935 0.606 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.030 -1.979 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.701 -0.054 2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.229 0.789 2.389 1.00 0.00 H new ATOM 57 N VAL A 6 -7.379 -1.108 -0.131 1.00 0.00 N ATOM 58 CA VAL A 6 -8.822 -1.062 -0.323 1.00 0.00 C ATOM 59 C VAL A 6 -9.503 -2.131 0.526 1.00 0.00 C ATOM 60 O VAL A 6 -10.535 -1.882 1.147 1.00 0.00 O ATOM 61 CB VAL A 6 -9.207 -1.256 -1.806 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.702 -1.057 -2.009 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.414 -0.309 -2.695 1.00 0.00 C ATOM 0 H VAL A 6 -6.850 -1.361 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.162 -0.075 -0.010 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.960 -2.279 -2.089 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.948 -1.199 -3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.251 -1.781 -1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.979 -0.048 -1.704 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.700 -0.462 -3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.625 0.721 -2.408 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.349 -0.507 -2.579 1.00 0.00 H new ATOM 73 N GLY A 7 -8.900 -3.313 0.555 1.00 0.00 N ATOM 74 CA GLY A 7 -9.439 -4.411 1.337 1.00 0.00 C ATOM 75 C GLY A 7 -8.855 -4.467 2.730 1.00 0.00 C ATOM 76 O GLY A 7 -9.110 -5.399 3.487 1.00 0.00 O ATOM 0 H GLY A 7 -8.042 -3.532 0.048 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.522 -4.309 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.239 -5.352 0.824 1.00 0.00 H new ATOM 80 N GLY A 8 -8.073 -3.456 3.055 1.00 0.00 N ATOM 81 CA GLY A 8 -7.444 -3.372 4.361 1.00 0.00 C ATOM 82 C GLY A 8 -6.303 -4.352 4.529 1.00 0.00 C ATOM 83 O GLY A 8 -6.018 -4.804 5.637 1.00 0.00 O ATOM 0 H GLY A 8 -7.857 -2.678 2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.072 -2.359 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.192 -3.558 5.132 1.00 0.00 H new ATOM 87 N THR A 9 -5.652 -4.673 3.427 1.00 0.00 N ATOM 88 CA THR A 9 -4.531 -5.605 3.430 1.00 0.00 C ATOM 89 C THR A 9 -3.488 -5.212 2.388 1.00 0.00 C ATOM 90 O THR A 9 -3.836 -4.779 1.290 1.00 0.00 O ATOM 91 CB THR A 9 -4.993 -7.046 3.127 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.835 -7.053 1.965 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.739 -7.659 4.306 1.00 0.00 C ATOM 0 H THR A 9 -5.881 -4.299 2.506 1.00 0.00 H new ATOM 0 HA THR A 9 -4.095 -5.563 4.428 1.00 0.00 H new ATOM 0 HB THR A 9 -4.104 -7.649 2.944 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.124 -7.970 1.776 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.048 -8.673 4.053 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.084 -7.685 5.177 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.619 -7.057 4.532 1.00 0.00 H new ATOM 101 N CYS A 10 -2.219 -5.390 2.732 1.00 0.00 N ATOM 102 CA CYS A 10 -1.119 -5.080 1.825 1.00 0.00 C ATOM 103 C CYS A 10 -0.274 -6.320 1.600 1.00 0.00 C ATOM 104 O CYS A 10 -0.412 -7.315 2.315 1.00 0.00 O ATOM 105 CB CYS A 10 -0.221 -3.973 2.384 1.00 0.00 C ATOM 106 SG CYS A 10 -1.112 -2.510 3.004 1.00 0.00 S ATOM 0 H CYS A 10 -1.924 -5.750 3.639 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.555 -4.737 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.380 -4.386 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.471 -3.656 1.603 1.00 0.00 H new ATOM 111 N ASN A 11 0.617 -6.242 0.632 1.00 0.00 N ATOM 112 CA ASN A 11 1.521 -7.339 0.326 1.00 0.00 C ATOM 113 C ASN A 11 2.820 -7.111 1.079 1.00 0.00 C ATOM 114 O ASN A 11 3.481 -8.051 1.523 1.00 0.00 O ATOM 115 CB ASN A 11 1.776 -7.419 -1.186 1.00 0.00 C ATOM 116 CG ASN A 11 2.579 -8.645 -1.598 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.752 -8.788 -1.260 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.948 -9.539 -2.344 1.00 0.00 N ATOM 0 H ASN A 11 0.737 -5.422 0.037 1.00 0.00 H new ATOM 0 HA ASN A 11 1.077 -8.285 0.635 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.820 -7.427 -1.709 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.306 -6.522 -1.506 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.436 -10.378 -2.656 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.974 -9.388 -2.606 1.00 0.00 H new ATOM 125 N THR A 12 3.163 -5.838 1.228 1.00 0.00 N ATOM 126 CA THR A 12 4.370 -5.438 1.929 1.00 0.00 C ATOM 127 C THR A 12 4.306 -5.837 3.403 1.00 0.00 C ATOM 128 O THR A 12 3.389 -5.442 4.127 1.00 0.00 O ATOM 129 CB THR A 12 4.580 -3.914 1.826 1.00 0.00 C ATOM 130 OG1 THR A 12 4.446 -3.490 0.465 1.00 0.00 O ATOM 131 CG2 THR A 12 5.954 -3.516 2.344 1.00 0.00 C ATOM 0 H THR A 12 2.613 -5.059 0.867 1.00 0.00 H new ATOM 0 HA THR A 12 5.208 -5.952 1.457 1.00 0.00 H new ATOM 0 HB THR A 12 3.821 -3.428 2.439 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.123 -2.810 0.266 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.076 -2.436 2.260 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.049 -3.811 3.389 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.723 -4.015 1.755 1.00 0.00 H new ATOM 139 N PRO A 13 5.282 -6.629 3.871 1.00 0.00 N ATOM 140 CA PRO A 13 5.331 -7.074 5.259 1.00 0.00 C ATOM 141 C PRO A 13 5.541 -5.912 6.216 1.00 0.00 C ATOM 142 O PRO A 13 6.463 -5.105 6.050 1.00 0.00 O ATOM 143 CB PRO A 13 6.527 -8.028 5.313 1.00 0.00 C ATOM 144 CG PRO A 13 6.872 -8.325 3.893 1.00 0.00 C ATOM 145 CD PRO A 13 6.405 -7.151 3.083 1.00 0.00 C ATOM 0 HA PRO A 13 4.396 -7.545 5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.369 -7.571 5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.276 -8.940 5.854 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.946 -8.472 3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.387 -9.243 3.560 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.192 -6.407 2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.091 -7.450 2.083 1.00 0.00 H new ATOM 153 N GLY A 14 4.681 -5.837 7.215 1.00 0.00 N ATOM 154 CA GLY A 14 4.759 -4.777 8.201 1.00 0.00 C ATOM 155 C GLY A 14 4.409 -3.420 7.621 1.00 0.00 C ATOM 156 O GLY A 14 5.011 -2.409 7.981 1.00 0.00 O ATOM 0 H GLY A 14 3.920 -6.499 7.364 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.083 -5.002 9.026 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.767 -4.743 8.615 1.00 0.00 H new ATOM 160 N ALA A 15 3.437 -3.399 6.719 1.00 0.00 N ATOM 161 CA ALA A 15 3.006 -2.161 6.090 1.00 0.00 C ATOM 162 C ALA A 15 1.787 -1.588 6.798 1.00 0.00 C ATOM 163 O ALA A 15 0.909 -2.326 7.247 1.00 0.00 O ATOM 164 CB ALA A 15 2.705 -2.382 4.617 1.00 0.00 C ATOM 0 H ALA A 15 2.932 -4.228 6.407 1.00 0.00 H new ATOM 0 HA ALA A 15 3.821 -1.442 6.173 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.384 -1.443 4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.602 -2.739 4.112 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.912 -3.123 4.515 1.00 0.00 H new ATOM 170 N THR A 16 1.734 -0.271 6.879 1.00 0.00 N ATOM 171 CA THR A 16 0.627 0.424 7.503 1.00 0.00 C ATOM 172 C THR A 16 -0.449 0.710 6.461 1.00 0.00 C ATOM 173 O THR A 16 -0.153 0.858 5.273 1.00 0.00 O ATOM 174 CB THR A 16 1.094 1.747 8.130 1.00 0.00 C ATOM 175 OG1 THR A 16 2.427 1.593 8.638 1.00 0.00 O ATOM 176 CG2 THR A 16 0.168 2.173 9.260 1.00 0.00 C ATOM 0 H THR A 16 2.459 0.346 6.513 1.00 0.00 H new ATOM 0 HA THR A 16 0.222 -0.211 8.291 1.00 0.00 H new ATOM 0 HB THR A 16 1.075 2.517 7.359 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.725 2.437 9.036 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.522 3.112 9.686 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.842 2.308 8.872 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.160 1.404 10.033 1.00 0.00 H new ATOM 184 N CYS A 17 -1.691 0.774 6.897 1.00 0.00 N ATOM 185 CA CYS A 17 -2.794 1.029 5.989 1.00 0.00 C ATOM 186 C CYS A 17 -3.114 2.517 5.908 1.00 0.00 C ATOM 187 O CYS A 17 -3.184 3.209 6.924 1.00 0.00 O ATOM 188 CB CYS A 17 -4.037 0.251 6.419 1.00 0.00 C ATOM 189 SG CYS A 17 -5.437 0.391 5.259 1.00 0.00 S ATOM 0 H CYS A 17 -1.963 0.653 7.873 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.489 0.691 4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.774 -0.801 6.530 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.354 0.606 7.400 1.00 0.00 H new ATOM 194 N SER A 18 -3.312 2.991 4.692 1.00 0.00 N ATOM 195 CA SER A 18 -3.639 4.380 4.430 1.00 0.00 C ATOM 196 C SER A 18 -4.651 4.429 3.305 1.00 0.00 C ATOM 197 O SER A 18 -4.363 4.938 2.228 1.00 0.00 O ATOM 198 CB SER A 18 -2.374 5.160 4.069 1.00 0.00 C ATOM 199 OG SER A 18 -1.448 5.137 5.143 1.00 0.00 O ATOM 0 H SER A 18 -3.250 2.417 3.851 1.00 0.00 H new ATOM 0 HA SER A 18 -4.067 4.842 5.320 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.917 4.729 3.178 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.633 6.191 3.827 1.00 0.00 H new ATOM 0 HG SER A 18 -0.809 5.873 5.040 1.00 0.00 H new ATOM 205 N TRP A 19 -5.817 3.834 3.575 1.00 0.00 N ATOM 206 CA TRP A 19 -6.913 3.721 2.613 1.00 0.00 C ATOM 207 C TRP A 19 -6.978 4.916 1.662 1.00 0.00 C ATOM 208 O TRP A 19 -7.004 6.068 2.093 1.00 0.00 O ATOM 209 CB TRP A 19 -8.251 3.576 3.342 1.00 0.00 C ATOM 210 CG TRP A 19 -9.274 2.813 2.553 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.502 1.470 2.601 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.185 3.338 1.580 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.497 1.126 1.722 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.936 2.256 1.085 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.441 4.618 1.082 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.923 2.413 0.116 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.422 4.775 0.121 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.153 3.678 -0.353 1.00 0.00 C ATOM 0 H TRP A 19 -6.027 3.413 4.480 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.718 2.830 2.016 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.086 3.072 4.294 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.643 4.567 3.570 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.975 0.776 3.239 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.852 0.182 1.568 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.882 5.470 1.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.486 1.568 -0.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.628 5.760 -0.271 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.914 3.834 -1.104 1.00 0.00 H new ATOM 229 N PRO A 20 -6.989 4.645 0.348 1.00 0.00 N ATOM 230 CA PRO A 20 -6.960 3.294 -0.198 1.00 0.00 C ATOM 231 C PRO A 20 -5.569 2.819 -0.624 1.00 0.00 C ATOM 232 O PRO A 20 -5.440 2.048 -1.573 1.00 0.00 O ATOM 233 CB PRO A 20 -7.845 3.457 -1.418 1.00 0.00 C ATOM 234 CG PRO A 20 -7.560 4.844 -1.913 1.00 0.00 C ATOM 235 CD PRO A 20 -7.054 5.642 -0.729 1.00 0.00 C ATOM 0 HA PRO A 20 -7.274 2.548 0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.614 2.710 -2.178 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.898 3.336 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.817 4.824 -2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.460 5.298 -2.328 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.077 6.082 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.728 6.461 -0.479 1.00 0.00 H new ATOM 243 N VAL A 21 -4.534 3.261 0.070 1.00 0.00 N ATOM 244 CA VAL A 21 -3.164 2.858 -0.273 1.00 0.00 C ATOM 245 C VAL A 21 -2.392 2.357 0.939 1.00 0.00 C ATOM 246 O VAL A 21 -2.841 2.491 2.071 1.00 0.00 O ATOM 247 CB VAL A 21 -2.359 4.001 -0.929 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.813 4.226 -2.364 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.472 5.288 -0.128 1.00 0.00 C ATOM 0 H VAL A 21 -4.605 3.893 0.868 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.278 2.045 -0.991 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.311 3.703 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.233 5.036 -2.807 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.662 3.314 -2.941 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.870 4.490 -2.374 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.894 6.073 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.518 5.590 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.085 5.126 0.878 1.00 0.00 H new ATOM 259 N CYS A 22 -1.232 1.766 0.697 1.00 0.00 N ATOM 260 CA CYS A 22 -0.409 1.248 1.776 1.00 0.00 C ATOM 261 C CYS A 22 0.792 2.152 2.018 1.00 0.00 C ATOM 262 O CYS A 22 1.313 2.764 1.088 1.00 0.00 O ATOM 263 CB CYS A 22 0.048 -0.161 1.439 1.00 0.00 C ATOM 264 SG CYS A 22 -1.322 -1.360 1.346 1.00 0.00 S ATOM 0 H CYS A 22 -0.841 1.634 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.002 1.222 2.690 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.574 -0.146 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.762 -0.494 2.192 1.00 0.00 H new ATOM 269 N THR A 23 1.227 2.235 3.265 1.00 0.00 N ATOM 270 CA THR A 23 2.368 3.058 3.625 1.00 0.00 C ATOM 271 C THR A 23 3.320 2.286 4.520 1.00 0.00 C ATOM 272 O THR A 23 2.933 1.317 5.160 1.00 0.00 O ATOM 273 CB THR A 23 1.943 4.350 4.356 1.00 0.00 C ATOM 274 OG1 THR A 23 0.996 4.038 5.386 1.00 0.00 O ATOM 275 CG2 THR A 23 1.339 5.358 3.392 1.00 0.00 C ATOM 0 H THR A 23 0.803 1.739 4.049 1.00 0.00 H new ATOM 0 HA THR A 23 2.864 3.331 2.693 1.00 0.00 H new ATOM 0 HB THR A 23 2.834 4.795 4.799 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.090 4.237 5.069 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.050 6.256 3.938 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.073 5.617 2.629 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.459 4.924 2.916 1.00 0.00 H new ATOM 283 N ARG A 24 4.563 2.716 4.571 1.00 0.00 N ATOM 284 CA ARG A 24 5.552 2.067 5.404 1.00 0.00 C ATOM 285 C ARG A 24 6.578 3.092 5.845 1.00 0.00 C ATOM 286 O ARG A 24 7.088 3.852 5.025 1.00 0.00 O ATOM 287 CB ARG A 24 6.228 0.919 4.655 1.00 0.00 C ATOM 288 CG ARG A 24 6.764 -0.160 5.577 1.00 0.00 C ATOM 289 CD ARG A 24 7.422 -1.285 4.798 1.00 0.00 C ATOM 290 NE ARG A 24 7.648 -2.474 5.623 1.00 0.00 N ATOM 291 CZ ARG A 24 8.497 -2.540 6.650 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.225 -1.482 7.000 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.608 -3.673 7.334 1.00 0.00 N ATOM 0 H ARG A 24 4.913 3.515 4.043 1.00 0.00 H new ATOM 0 HA ARG A 24 5.060 1.645 6.280 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.513 0.474 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.047 1.317 4.056 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.486 0.276 6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.950 -0.562 6.180 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.795 -1.550 3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.374 -0.938 4.397 1.00 0.00 H new ATOM 0 HE ARG A 24 7.117 -3.314 5.395 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.137 -0.608 6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.871 -1.545 7.787 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.047 -4.484 7.073 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.255 -3.733 8.121 1.00 0.00 H new ATOM 307 N ASN A 25 6.849 3.126 7.145 1.00 0.00 N ATOM 308 CA ASN A 25 7.801 4.077 7.724 1.00 0.00 C ATOM 309 C ASN A 25 7.375 5.514 7.440 1.00 0.00 C ATOM 310 O ASN A 25 8.209 6.406 7.305 1.00 0.00 O ATOM 311 CB ASN A 25 9.222 3.835 7.190 1.00 0.00 C ATOM 312 CG ASN A 25 9.832 2.534 7.681 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.325 1.444 7.400 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.928 2.637 8.415 1.00 0.00 N ATOM 0 H ASN A 25 6.420 2.501 7.827 1.00 0.00 H new ATOM 0 HA ASN A 25 7.806 3.920 8.803 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.198 3.829 6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.862 4.665 7.490 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.385 1.797 8.770 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.316 3.556 8.625 1.00 0.00 H new ATOM 321 N GLY A 26 6.064 5.724 7.360 1.00 0.00 N ATOM 322 CA GLY A 26 5.530 7.048 7.097 1.00 0.00 C ATOM 323 C GLY A 26 5.696 7.471 5.650 1.00 0.00 C ATOM 324 O GLY A 26 5.594 8.652 5.325 1.00 0.00 O ATOM 0 H GLY A 26 5.359 4.996 7.473 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.472 7.066 7.357 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.029 7.771 7.742 1.00 0.00 H new ATOM 328 N LEU A 27 5.938 6.503 4.777 1.00 0.00 N ATOM 329 CA LEU A 27 6.108 6.774 3.359 1.00 0.00 C ATOM 330 C LEU A 27 5.158 5.904 2.554 1.00 0.00 C ATOM 331 O LEU A 27 5.070 4.699 2.785 1.00 0.00 O ATOM 332 CB LEU A 27 7.554 6.507 2.929 1.00 0.00 C ATOM 333 CG LEU A 27 8.611 7.390 3.599 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.007 6.948 3.190 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.390 8.852 3.243 1.00 0.00 C ATOM 0 H LEU A 27 6.021 5.518 5.029 1.00 0.00 H new ATOM 0 HA LEU A 27 5.881 7.824 3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.791 5.464 3.138 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.625 6.640 1.849 1.00 0.00 H new ATOM 0 HG LEU A 27 8.516 7.282 4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.747 7.585 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.165 5.913 3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.112 7.028 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.151 9.464 3.728 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.458 8.978 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.402 9.164 3.583 1.00 0.00 H new ATOM 347 N PRO A 28 4.422 6.497 1.609 1.00 0.00 N ATOM 348 CA PRO A 28 3.473 5.758 0.782 1.00 0.00 C ATOM 349 C PRO A 28 4.160 4.747 -0.119 1.00 0.00 C ATOM 350 O PRO A 28 5.224 5.011 -0.683 1.00 0.00 O ATOM 351 CB PRO A 28 2.781 6.824 -0.065 1.00 0.00 C ATOM 352 CG PRO A 28 3.155 8.138 0.543 1.00 0.00 C ATOM 353 CD PRO A 28 4.452 7.925 1.276 1.00 0.00 C ATOM 0 HA PRO A 28 2.782 5.185 1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.105 6.768 -1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.700 6.685 -0.060 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.267 8.902 -0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.378 8.484 1.225 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.311 8.175 0.654 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.515 8.545 2.170 1.00 0.00 H new ATOM 361 N VAL A 29 3.536 3.597 -0.258 1.00 0.00 N ATOM 362 CA VAL A 29 4.062 2.538 -1.095 1.00 0.00 C ATOM 363 C VAL A 29 3.318 2.523 -2.426 1.00 0.00 C ATOM 364 O VAL A 29 2.106 2.307 -2.468 1.00 0.00 O ATOM 365 CB VAL A 29 3.957 1.157 -0.405 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.653 0.093 -1.239 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.557 1.211 0.993 1.00 0.00 C ATOM 0 H VAL A 29 2.655 3.370 0.203 1.00 0.00 H new ATOM 0 HA VAL A 29 5.120 2.735 -1.269 1.00 0.00 H new ATOM 0 HB VAL A 29 2.902 0.895 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.570 -0.872 -0.740 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.183 0.035 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.705 0.352 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.474 0.231 1.463 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.608 1.494 0.927 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.020 1.947 1.591 1.00 0.00 H new TER 377 VAL A 29