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 97:sc= 0.966 USER MOD Set 1.2: A 23 THR OG1 : rot 10:sc= 1.06 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 X(o=0,f=-0.14) USER MOD Single : A 12 THR OG1 : rot 113:sc= 0.637 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.494 3.527 -3.948 1.00 0.00 N ATOM 2 CA ALA A 1 2.828 3.638 -5.231 1.00 0.00 C ATOM 3 C ALA A 1 2.501 2.258 -5.784 1.00 0.00 C ATOM 4 O ALA A 1 3.380 1.404 -5.902 1.00 0.00 O ATOM 5 CB ALA A 1 3.692 4.417 -6.212 1.00 0.00 C ATOM 0 H3 ALA A 1 3.710 4.478 -3.585 1.00 0.00 H new ATOM 0 HA ALA A 1 1.893 4.180 -5.089 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.178 4.491 -7.170 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.876 5.417 -5.820 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.642 3.901 -6.349 1.00 0.00 H new ATOM 11 N GLY A 2 1.237 2.043 -6.111 1.00 0.00 N ATOM 12 CA GLY A 2 0.814 0.766 -6.644 1.00 0.00 C ATOM 13 C GLY A 2 0.203 -0.127 -5.586 1.00 0.00 C ATOM 14 O GLY A 2 -0.781 -0.820 -5.844 1.00 0.00 O ATOM 0 H GLY A 2 0.493 2.734 -6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.088 0.930 -7.440 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.670 0.261 -7.092 1.00 0.00 H new ATOM 18 N GLU A 3 0.777 -0.106 -4.392 1.00 0.00 N ATOM 19 CA GLU A 3 0.269 -0.919 -3.300 1.00 0.00 C ATOM 20 C GLU A 3 -0.935 -0.232 -2.673 1.00 0.00 C ATOM 21 O GLU A 3 -0.804 0.794 -1.999 1.00 0.00 O ATOM 22 CB GLU A 3 1.362 -1.162 -2.251 1.00 0.00 C ATOM 23 CG GLU A 3 1.113 -2.385 -1.380 1.00 0.00 C ATOM 24 CD GLU A 3 2.302 -2.748 -0.502 1.00 0.00 C ATOM 25 OE1 GLU A 3 3.316 -2.020 -0.521 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.226 -3.770 0.213 1.00 0.00 O ATOM 0 H GLU A 3 1.591 0.462 -4.157 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.039 -1.889 -3.692 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.320 -1.277 -2.758 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.442 -0.282 -1.612 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.245 -2.202 -0.747 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.868 -3.234 -2.018 1.00 0.00 H new ATOM 33 N THR A 4 -2.110 -0.790 -2.907 1.00 0.00 N ATOM 34 CA THR A 4 -3.331 -0.227 -2.373 1.00 0.00 C ATOM 35 C THR A 4 -3.801 -1.005 -1.158 1.00 0.00 C ATOM 36 O THR A 4 -3.535 -2.197 -1.027 1.00 0.00 O ATOM 37 CB THR A 4 -4.455 -0.186 -3.420 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.580 -1.461 -4.063 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.194 0.893 -4.461 1.00 0.00 C ATOM 0 H THR A 4 -2.241 -1.634 -3.465 1.00 0.00 H new ATOM 0 HA THR A 4 -3.100 0.797 -2.081 1.00 0.00 H new ATOM 0 HB THR A 4 -5.386 0.050 -2.905 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.300 -1.423 -4.727 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.005 0.900 -5.189 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.138 1.865 -3.971 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.252 0.688 -4.969 1.00 0.00 H new ATOM 47 N CYS A 5 -4.506 -0.325 -0.277 1.00 0.00 N ATOM 48 CA CYS A 5 -5.016 -0.952 0.931 1.00 0.00 C ATOM 49 C CYS A 5 -6.535 -0.912 0.931 1.00 0.00 C ATOM 50 O CYS A 5 -7.161 -0.657 1.952 1.00 0.00 O ATOM 51 CB CYS A 5 -4.463 -0.248 2.176 1.00 0.00 C ATOM 52 SG CYS A 5 -4.711 -1.173 3.728 1.00 0.00 S ATOM 0 H CYS A 5 -4.740 0.663 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.689 -1.992 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.396 -0.072 2.037 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.937 0.729 2.268 1.00 0.00 H new ATOM 57 N VAL A 6 -7.120 -1.165 -0.231 1.00 0.00 N ATOM 58 CA VAL A 6 -8.573 -1.155 -0.373 1.00 0.00 C ATOM 59 C VAL A 6 -9.205 -2.231 0.504 1.00 0.00 C ATOM 60 O VAL A 6 -10.229 -2.003 1.147 1.00 0.00 O ATOM 61 CB VAL A 6 -9.002 -1.370 -1.842 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.509 -1.215 -1.996 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.267 -0.406 -2.761 1.00 0.00 C ATOM 0 H VAL A 6 -6.613 -1.380 -1.090 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.923 -0.174 -0.052 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.736 -2.388 -2.127 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.786 -1.371 -3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.016 -1.951 -1.372 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.805 -0.212 -1.688 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.583 -0.573 -3.791 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.498 0.619 -2.472 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.193 -0.573 -2.679 1.00 0.00 H new ATOM 73 N GLY A 7 -8.575 -3.398 0.531 1.00 0.00 N ATOM 74 CA GLY A 7 -9.070 -4.499 1.336 1.00 0.00 C ATOM 75 C GLY A 7 -8.530 -4.475 2.748 1.00 0.00 C ATOM 76 O GLY A 7 -8.649 -5.452 3.486 1.00 0.00 O ATOM 0 H GLY A 7 -7.725 -3.603 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.159 -4.461 1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.797 -5.442 0.862 1.00 0.00 H new ATOM 80 N GLY A 8 -7.933 -3.356 3.110 1.00 0.00 N ATOM 81 CA GLY A 8 -7.364 -3.195 4.437 1.00 0.00 C ATOM 82 C GLY A 8 -6.198 -4.127 4.680 1.00 0.00 C ATOM 83 O GLY A 8 -5.947 -4.552 5.807 1.00 0.00 O ATOM 0 H GLY A 8 -7.829 -2.543 2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.035 -2.164 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.135 -3.379 5.185 1.00 0.00 H new ATOM 87 N THR A 9 -5.496 -4.443 3.612 1.00 0.00 N ATOM 88 CA THR A 9 -4.348 -5.332 3.666 1.00 0.00 C ATOM 89 C THR A 9 -3.340 -4.986 2.574 1.00 0.00 C ATOM 90 O THR A 9 -3.717 -4.510 1.502 1.00 0.00 O ATOM 91 CB THR A 9 -4.782 -6.805 3.513 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.023 -6.877 2.796 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.930 -7.480 4.869 1.00 0.00 C ATOM 0 H THR A 9 -5.704 -4.091 2.678 1.00 0.00 H new ATOM 0 HA THR A 9 -3.878 -5.199 4.641 1.00 0.00 H new ATOM 0 HB THR A 9 -4.007 -7.330 2.955 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.292 -7.815 2.701 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.237 -8.516 4.728 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.976 -7.452 5.395 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.684 -6.955 5.456 1.00 0.00 H new ATOM 101 N CYS A 10 -2.067 -5.227 2.855 1.00 0.00 N ATOM 102 CA CYS A 10 -0.998 -4.951 1.905 1.00 0.00 C ATOM 103 C CYS A 10 -0.193 -6.206 1.639 1.00 0.00 C ATOM 104 O CYS A 10 -0.363 -7.224 2.316 1.00 0.00 O ATOM 105 CB CYS A 10 -0.064 -3.858 2.424 1.00 0.00 C ATOM 106 SG CYS A 10 -0.900 -2.300 2.857 1.00 0.00 S ATOM 0 H CYS A 10 -1.747 -5.617 3.742 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.461 -4.608 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.460 -4.232 3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.692 -3.652 1.666 1.00 0.00 H new ATOM 111 N ASN A 11 0.693 -6.116 0.669 1.00 0.00 N ATOM 112 CA ASN A 11 1.557 -7.228 0.310 1.00 0.00 C ATOM 113 C ASN A 11 2.817 -7.177 1.148 1.00 0.00 C ATOM 114 O ASN A 11 3.399 -8.207 1.489 1.00 0.00 O ATOM 115 CB ASN A 11 1.915 -7.192 -1.180 1.00 0.00 C ATOM 116 CG ASN A 11 0.752 -7.576 -2.076 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.277 -6.906 -2.106 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.908 -8.663 -2.817 1.00 0.00 N ATOM 0 H ASN A 11 0.836 -5.276 0.108 1.00 0.00 H new ATOM 0 HA ASN A 11 1.024 -8.159 0.504 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.254 -6.190 -1.443 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.749 -7.870 -1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.159 -8.968 -3.439 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.777 -9.195 -2.766 1.00 0.00 H new ATOM 125 N THR A 12 3.234 -5.962 1.475 1.00 0.00 N ATOM 126 CA THR A 12 4.428 -5.758 2.275 1.00 0.00 C ATOM 127 C THR A 12 4.170 -6.117 3.739 1.00 0.00 C ATOM 128 O THR A 12 3.220 -5.622 4.352 1.00 0.00 O ATOM 129 CB THR A 12 4.913 -4.295 2.201 1.00 0.00 C ATOM 130 OG1 THR A 12 5.047 -3.877 0.833 1.00 0.00 O ATOM 131 CG2 THR A 12 6.250 -4.138 2.913 1.00 0.00 C ATOM 0 H THR A 12 2.760 -5.103 1.197 1.00 0.00 H new ATOM 0 HA THR A 12 5.199 -6.411 1.867 1.00 0.00 H new ATOM 0 HB THR A 12 4.170 -3.668 2.695 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.383 -3.184 0.636 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.576 -3.100 2.850 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.140 -4.421 3.960 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.992 -4.781 2.439 1.00 0.00 H new ATOM 139 N PRO A 13 5.015 -6.978 4.327 1.00 0.00 N ATOM 140 CA PRO A 13 4.871 -7.378 5.724 1.00 0.00 C ATOM 141 C PRO A 13 5.162 -6.221 6.673 1.00 0.00 C ATOM 142 O PRO A 13 6.171 -5.528 6.539 1.00 0.00 O ATOM 143 CB PRO A 13 5.906 -8.488 5.896 1.00 0.00 C ATOM 144 CG PRO A 13 6.918 -8.235 4.837 1.00 0.00 C ATOM 145 CD PRO A 13 6.174 -7.619 3.683 1.00 0.00 C ATOM 0 HA PRO A 13 3.856 -7.699 5.957 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.356 -8.458 6.888 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.452 -9.472 5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.700 -7.566 5.197 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.406 -9.162 4.535 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.789 -6.894 3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.865 -8.371 2.957 1.00 0.00 H new ATOM 153 N GLY A 14 4.265 -6.019 7.624 1.00 0.00 N ATOM 154 CA GLY A 14 4.421 -4.945 8.591 1.00 0.00 C ATOM 155 C GLY A 14 4.216 -3.572 7.977 1.00 0.00 C ATOM 156 O GLY A 14 4.788 -2.584 8.436 1.00 0.00 O ATOM 0 H GLY A 14 3.424 -6.583 7.747 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.708 -5.086 9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.418 -4.998 9.029 1.00 0.00 H new ATOM 160 N ALA A 15 3.389 -3.508 6.943 1.00 0.00 N ATOM 161 CA ALA A 15 3.100 -2.250 6.277 1.00 0.00 C ATOM 162 C ALA A 15 1.909 -1.564 6.929 1.00 0.00 C ATOM 163 O ALA A 15 0.983 -2.224 7.401 1.00 0.00 O ATOM 164 CB ALA A 15 2.837 -2.475 4.796 1.00 0.00 C ATOM 0 H ALA A 15 2.907 -4.315 6.548 1.00 0.00 H new ATOM 0 HA ALA A 15 3.971 -1.602 6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.623 -1.520 4.315 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.716 -2.924 4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.983 -3.142 4.675 1.00 0.00 H new ATOM 170 N THR A 16 1.931 -0.243 6.944 1.00 0.00 N ATOM 171 CA THR A 16 0.850 0.528 7.523 1.00 0.00 C ATOM 172 C THR A 16 -0.208 0.795 6.461 1.00 0.00 C ATOM 173 O THR A 16 0.111 0.971 5.282 1.00 0.00 O ATOM 174 CB THR A 16 1.359 1.865 8.078 1.00 0.00 C ATOM 175 OG1 THR A 16 2.724 1.722 8.500 1.00 0.00 O ATOM 176 CG2 THR A 16 0.509 2.325 9.254 1.00 0.00 C ATOM 0 H THR A 16 2.691 0.319 6.559 1.00 0.00 H new ATOM 0 HA THR A 16 0.422 -0.047 8.345 1.00 0.00 H new ATOM 0 HB THR A 16 1.291 2.614 7.289 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.049 2.577 8.853 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.890 3.275 9.629 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.524 2.452 8.929 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.551 1.578 10.047 1.00 0.00 H new ATOM 184 N CYS A 17 -1.456 0.808 6.870 1.00 0.00 N ATOM 185 CA CYS A 17 -2.549 1.035 5.940 1.00 0.00 C ATOM 186 C CYS A 17 -2.985 2.491 5.934 1.00 0.00 C ATOM 187 O CYS A 17 -3.235 3.087 6.981 1.00 0.00 O ATOM 188 CB CYS A 17 -3.738 0.138 6.285 1.00 0.00 C ATOM 189 SG CYS A 17 -5.128 0.255 5.109 1.00 0.00 S ATOM 0 H CYS A 17 -1.744 0.665 7.838 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.187 0.786 4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.398 -0.897 6.327 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.097 0.396 7.281 1.00 0.00 H new ATOM 194 N SER A 18 -3.094 3.038 4.738 1.00 0.00 N ATOM 195 CA SER A 18 -3.522 4.407 4.529 1.00 0.00 C ATOM 196 C SER A 18 -4.588 4.410 3.453 1.00 0.00 C ATOM 197 O SER A 18 -4.381 4.947 2.369 1.00 0.00 O ATOM 198 CB SER A 18 -2.335 5.286 4.128 1.00 0.00 C ATOM 199 OG SER A 18 -1.426 5.438 5.207 1.00 0.00 O ATOM 0 H SER A 18 -2.885 2.537 3.874 1.00 0.00 H new ATOM 0 HA SER A 18 -3.931 4.817 5.452 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.821 4.842 3.275 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.694 6.265 3.810 1.00 0.00 H new ATOM 0 HG SER A 18 -0.699 4.788 5.116 1.00 0.00 H new ATOM 205 N TRP A 19 -5.703 3.744 3.764 1.00 0.00 N ATOM 206 CA TRP A 19 -6.830 3.580 2.847 1.00 0.00 C ATOM 207 C TRP A 19 -7.020 4.797 1.942 1.00 0.00 C ATOM 208 O TRP A 19 -7.085 5.934 2.410 1.00 0.00 O ATOM 209 CB TRP A 19 -8.120 3.319 3.631 1.00 0.00 C ATOM 210 CG TRP A 19 -9.118 2.504 2.865 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.244 1.147 2.878 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.111 2.988 1.953 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.253 0.756 2.035 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.804 1.868 1.457 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.481 4.258 1.512 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.844 1.981 0.540 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.516 4.373 0.602 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.188 3.239 0.124 1.00 0.00 C ATOM 0 H TRP A 19 -5.849 3.299 4.670 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.603 2.723 2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.876 2.804 4.560 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.572 4.273 3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.637 0.476 3.467 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.545 -0.207 1.866 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.968 5.137 1.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.361 1.108 0.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.811 5.352 0.254 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.993 3.360 -0.586 1.00 0.00 H new ATOM 229 N PRO A 20 -7.094 4.567 0.622 1.00 0.00 N ATOM 230 CA PRO A 20 -7.023 3.236 0.030 1.00 0.00 C ATOM 231 C PRO A 20 -5.634 2.845 -0.477 1.00 0.00 C ATOM 232 O PRO A 20 -5.515 2.126 -1.468 1.00 0.00 O ATOM 233 CB PRO A 20 -7.972 3.388 -1.142 1.00 0.00 C ATOM 234 CG PRO A 20 -7.793 4.805 -1.600 1.00 0.00 C ATOM 235 CD PRO A 20 -7.279 5.592 -0.413 1.00 0.00 C ATOM 0 HA PRO A 20 -7.264 2.455 0.751 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.734 2.682 -1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.003 3.196 -0.844 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.089 4.856 -2.431 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.737 5.217 -1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.344 6.103 -0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.990 6.356 -0.099 1.00 0.00 H new ATOM 243 N VAL A 21 -4.587 3.300 0.191 1.00 0.00 N ATOM 244 CA VAL A 21 -3.223 2.969 -0.236 1.00 0.00 C ATOM 245 C VAL A 21 -2.375 2.435 0.910 1.00 0.00 C ATOM 246 O VAL A 21 -2.727 2.567 2.078 1.00 0.00 O ATOM 247 CB VAL A 21 -2.491 4.169 -0.881 1.00 0.00 C ATOM 248 CG1 VAL A 21 -3.101 4.511 -2.232 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.504 5.384 0.034 1.00 0.00 C ATOM 0 H VAL A 21 -4.645 3.891 1.020 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.344 2.189 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.452 3.878 -1.035 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.570 5.358 -2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.019 3.651 -2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.152 4.770 -2.102 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.981 6.209 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.534 5.676 0.236 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.006 5.139 0.972 1.00 0.00 H new ATOM 259 N CYS A 22 -1.261 1.818 0.564 1.00 0.00 N ATOM 260 CA CYS A 22 -0.358 1.257 1.551 1.00 0.00 C ATOM 261 C CYS A 22 0.783 2.219 1.851 1.00 0.00 C ATOM 262 O CYS A 22 1.176 3.020 1.003 1.00 0.00 O ATOM 263 CB CYS A 22 0.169 -0.088 1.065 1.00 0.00 C ATOM 264 SG CYS A 22 -1.110 -1.384 1.059 1.00 0.00 S ATOM 0 H CYS A 22 -0.958 1.692 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.906 1.099 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.570 0.026 0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.995 -0.402 1.703 1.00 0.00 H new ATOM 269 N THR A 23 1.299 2.144 3.068 1.00 0.00 N ATOM 270 CA THR A 23 2.386 3.007 3.495 1.00 0.00 C ATOM 271 C THR A 23 3.405 2.223 4.309 1.00 0.00 C ATOM 272 O THR A 23 3.048 1.360 5.104 1.00 0.00 O ATOM 273 CB THR A 23 1.865 4.188 4.338 1.00 0.00 C ATOM 274 OG1 THR A 23 0.829 3.734 5.220 1.00 0.00 O ATOM 275 CG2 THR A 23 1.332 5.304 3.453 1.00 0.00 C ATOM 0 H THR A 23 0.979 1.489 3.781 1.00 0.00 H new ATOM 0 HA THR A 23 2.862 3.399 2.596 1.00 0.00 H new ATOM 0 HB THR A 23 2.698 4.583 4.920 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.796 2.755 5.209 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.972 6.122 4.077 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.129 5.666 2.804 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.512 4.925 2.843 1.00 0.00 H new ATOM 283 N ARG A 24 4.674 2.526 4.113 1.00 0.00 N ATOM 284 CA ARG A 24 5.736 1.852 4.836 1.00 0.00 C ATOM 285 C ARG A 24 6.611 2.883 5.523 1.00 0.00 C ATOM 286 O ARG A 24 7.185 3.744 4.867 1.00 0.00 O ATOM 287 CB ARG A 24 6.559 0.982 3.882 1.00 0.00 C ATOM 288 CG ARG A 24 5.734 -0.113 3.222 1.00 0.00 C ATOM 289 CD ARG A 24 6.534 -0.912 2.206 1.00 0.00 C ATOM 290 NE ARG A 24 7.006 -0.095 1.090 1.00 0.00 N ATOM 291 CZ ARG A 24 7.112 -0.545 -0.163 1.00 0.00 C ATOM 292 NH1 ARG A 24 6.663 -1.758 -0.479 1.00 0.00 N ATOM 293 NH2 ARG A 24 7.631 0.235 -1.108 1.00 0.00 N ATOM 0 H ARG A 24 4.996 3.237 3.457 1.00 0.00 H new ATOM 0 HA ARG A 24 5.303 1.199 5.594 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.000 1.613 3.111 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.384 0.528 4.432 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.350 -0.786 3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.871 0.334 2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.389 -1.370 2.703 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.917 -1.724 1.821 1.00 0.00 H new ATOM 0 HE ARG A 24 7.269 0.872 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.237 -2.346 0.237 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.745 -2.099 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.948 1.176 -0.875 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.712 -0.108 -2.065 1.00 0.00 H new ATOM 307 N ASN A 25 6.674 2.799 6.851 1.00 0.00 N ATOM 308 CA ASN A 25 7.454 3.736 7.665 1.00 0.00 C ATOM 309 C ASN A 25 6.983 5.170 7.408 1.00 0.00 C ATOM 310 O ASN A 25 7.782 6.094 7.288 1.00 0.00 O ATOM 311 CB ASN A 25 8.957 3.601 7.378 1.00 0.00 C ATOM 312 CG ASN A 25 9.818 3.981 8.573 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.715 5.076 9.116 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.685 3.068 8.989 1.00 0.00 N ATOM 0 H ASN A 25 6.189 2.084 7.393 1.00 0.00 H new ATOM 0 HA ASN A 25 7.294 3.494 8.716 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.177 2.573 7.089 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.219 4.234 6.530 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.293 3.266 9.784 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.744 2.167 8.514 1.00 0.00 H new ATOM 321 N GLY A 26 5.666 5.335 7.316 1.00 0.00 N ATOM 322 CA GLY A 26 5.083 6.644 7.071 1.00 0.00 C ATOM 323 C GLY A 26 5.308 7.144 5.653 1.00 0.00 C ATOM 324 O GLY A 26 5.084 8.318 5.361 1.00 0.00 O ATOM 0 H GLY A 26 4.987 4.579 7.408 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.012 6.600 7.268 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.507 7.361 7.774 1.00 0.00 H new ATOM 328 N LEU A 27 5.740 6.256 4.768 1.00 0.00 N ATOM 329 CA LEU A 27 5.980 6.622 3.380 1.00 0.00 C ATOM 330 C LEU A 27 4.974 5.921 2.479 1.00 0.00 C ATOM 331 O LEU A 27 4.851 4.697 2.518 1.00 0.00 O ATOM 332 CB LEU A 27 7.409 6.246 2.971 1.00 0.00 C ATOM 333 CG LEU A 27 7.814 6.649 1.551 1.00 0.00 C ATOM 334 CD1 LEU A 27 7.906 8.161 1.427 1.00 0.00 C ATOM 335 CD2 LEU A 27 9.135 5.999 1.170 1.00 0.00 C ATOM 0 H LEU A 27 5.931 5.278 4.987 1.00 0.00 H new ATOM 0 HA LEU A 27 5.861 7.700 3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.103 6.708 3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.525 5.167 3.071 1.00 0.00 H new ATOM 0 HG LEU A 27 7.046 6.297 0.862 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.195 8.426 0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.937 8.604 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.652 8.539 2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.408 6.296 0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.912 6.320 1.864 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.033 4.915 1.215 1.00 0.00 H new ATOM 347 N PRO A 28 4.235 6.678 1.658 1.00 0.00 N ATOM 348 CA PRO A 28 3.238 6.108 0.755 1.00 0.00 C ATOM 349 C PRO A 28 3.865 5.194 -0.285 1.00 0.00 C ATOM 350 O PRO A 28 4.956 5.460 -0.794 1.00 0.00 O ATOM 351 CB PRO A 28 2.596 7.315 0.074 1.00 0.00 C ATOM 352 CG PRO A 28 3.001 8.500 0.890 1.00 0.00 C ATOM 353 CD PRO A 28 4.305 8.141 1.546 1.00 0.00 C ATOM 0 HA PRO A 28 2.521 5.493 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.939 7.413 -0.956 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.511 7.215 0.040 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.113 9.384 0.262 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.243 8.734 1.637 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.158 8.458 0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.408 8.615 2.522 1.00 0.00 H new ATOM 361 N VAL A 29 3.169 4.120 -0.593 1.00 0.00 N ATOM 362 CA VAL A 29 3.644 3.159 -1.567 1.00 0.00 C ATOM 363 C VAL A 29 2.822 3.248 -2.843 1.00 0.00 C ATOM 364 O VAL A 29 1.605 3.068 -2.826 1.00 0.00 O ATOM 365 CB VAL A 29 3.586 1.716 -1.018 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.219 0.747 -2.004 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.272 1.632 0.335 1.00 0.00 C ATOM 0 H VAL A 29 2.266 3.889 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 29 4.684 3.402 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 29 2.540 1.437 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.170 -0.265 -1.602 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.681 0.788 -2.951 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.261 1.023 -2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.221 0.608 0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.316 1.929 0.233 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.772 2.298 1.038 1.00 0.00 H new TER 377 VAL A 29