USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 30:sc= 1.16 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 92:sc= -4.57! USER MOD Single : A 27 GLN : amide:sc= -1.08 X(o=-1.1,f=-0.65) USER MOD Single : A 29 ASN : amide:sc= -0.417 X(o=-0.42,f=-0.49) USER MOD Single : A 31 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.116 -4.190 -16.558 1.00 0.00 N ATOM 2 CA GLY A 1 -10.980 -3.361 -16.068 1.00 0.00 C ATOM 3 C GLY A 1 -10.454 -3.829 -14.724 1.00 0.00 C ATOM 4 O GLY A 1 -10.566 -3.118 -13.725 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.438 -3.829 -17.479 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.806 -5.177 -16.663 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.899 -4.144 -15.875 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.173 -3.389 -16.800 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.301 -2.323 -15.987 1.00 0.00 H new ATOM 10 N SER A 2 -9.877 -5.026 -14.700 1.00 0.00 N ATOM 11 CA SER A 2 -9.331 -5.588 -13.469 1.00 0.00 C ATOM 12 C SER A 2 -7.832 -5.843 -13.608 1.00 0.00 C ATOM 13 O SER A 2 -7.374 -6.356 -14.630 1.00 0.00 O ATOM 14 CB SER A 2 -10.050 -6.891 -13.116 1.00 0.00 C ATOM 15 OG SER A 2 -11.382 -6.888 -13.598 1.00 0.00 O ATOM 0 H SER A 2 -9.775 -5.626 -15.519 1.00 0.00 H new ATOM 0 HA SER A 2 -9.488 -4.866 -12.667 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.508 -7.735 -13.542 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.052 -7.027 -12.034 1.00 0.00 H new ATOM 0 HG SER A 2 -11.818 -7.733 -13.360 1.00 0.00 H new ATOM 21 N GLN A 3 -7.069 -5.482 -12.579 1.00 0.00 N ATOM 22 CA GLN A 3 -5.629 -5.673 -12.593 1.00 0.00 C ATOM 23 C GLN A 3 -5.156 -6.337 -11.304 1.00 0.00 C ATOM 24 O GLN A 3 -5.644 -6.024 -10.218 1.00 0.00 O ATOM 25 CB GLN A 3 -4.925 -4.329 -12.781 1.00 0.00 C ATOM 26 CG GLN A 3 -3.913 -4.342 -13.906 1.00 0.00 C ATOM 27 CD GLN A 3 -3.224 -3.004 -14.092 1.00 0.00 C ATOM 28 OE1 GLN A 3 -3.602 -2.007 -13.477 1.00 0.00 O ATOM 29 NE2 GLN A 3 -2.205 -2.976 -14.943 1.00 0.00 N ATOM 0 H GLN A 3 -7.429 -5.055 -11.725 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.378 -6.328 -13.427 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -5.671 -3.559 -12.980 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -4.424 -4.055 -11.853 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.163 -5.107 -13.705 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.412 -4.621 -14.834 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.925 -3.826 -15.432 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.702 -2.104 -15.108 1.00 0.00 H new ATOM 38 N ILE A 4 -4.201 -7.251 -11.432 1.00 0.00 N ATOM 39 CA ILE A 4 -3.657 -7.955 -10.282 1.00 0.00 C ATOM 40 C ILE A 4 -2.153 -7.741 -10.182 1.00 0.00 C ATOM 41 O ILE A 4 -1.427 -7.883 -11.166 1.00 0.00 O ATOM 42 CB ILE A 4 -3.934 -9.467 -10.359 1.00 0.00 C ATOM 43 CG1 ILE A 4 -5.376 -9.739 -10.797 1.00 0.00 C ATOM 44 CG2 ILE A 4 -3.656 -10.128 -9.022 1.00 0.00 C ATOM 45 CD1 ILE A 4 -6.409 -9.220 -9.820 1.00 0.00 C ATOM 0 H ILE A 4 -3.788 -7.521 -12.325 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.151 -7.548 -9.400 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.265 -9.894 -11.106 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -5.545 -9.280 -11.771 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.513 -10.813 -10.923 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.857 -11.197 -9.096 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.612 -9.973 -8.750 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.299 -9.689 -8.259 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.408 -9.447 -10.192 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.266 -9.698 -8.851 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.298 -8.141 -9.712 1.00 0.00 H new ATOM 57 N THR A 5 -1.696 -7.402 -8.988 1.00 0.00 N ATOM 58 CA THR A 5 -0.277 -7.170 -8.744 1.00 0.00 C ATOM 59 C THR A 5 0.312 -8.263 -7.859 1.00 0.00 C ATOM 60 O THR A 5 1.526 -8.462 -7.820 1.00 0.00 O ATOM 61 CB THR A 5 -0.068 -5.797 -8.099 1.00 0.00 C ATOM 62 OG1 THR A 5 -0.421 -4.761 -8.999 1.00 0.00 O ATOM 63 CG2 THR A 5 1.356 -5.553 -7.654 1.00 0.00 C ATOM 0 H THR A 5 -2.289 -7.280 -8.167 1.00 0.00 H new ATOM 0 HA THR A 5 0.240 -7.194 -9.703 1.00 0.00 H new ATOM 0 HB THR A 5 -0.711 -5.792 -7.219 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.282 -3.892 -8.568 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.433 -4.562 -7.206 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.642 -6.306 -6.920 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.022 -5.615 -8.515 1.00 0.00 H new ATOM 71 N GLY A 6 -0.559 -8.968 -7.157 1.00 0.00 N ATOM 72 CA GLY A 6 -0.137 -10.042 -6.278 1.00 0.00 C ATOM 73 C GLY A 6 0.974 -9.650 -5.337 1.00 0.00 C ATOM 74 O GLY A 6 2.058 -10.232 -5.357 1.00 0.00 O ATOM 0 H GLY A 6 -1.567 -8.814 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.993 -10.381 -5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.191 -10.887 -6.883 1.00 0.00 H new ATOM 78 N THR A 7 0.696 -8.655 -4.515 1.00 0.00 N ATOM 79 CA THR A 7 1.661 -8.159 -3.555 1.00 0.00 C ATOM 80 C THR A 7 1.040 -7.056 -2.708 1.00 0.00 C ATOM 81 O THR A 7 1.011 -7.139 -1.480 1.00 0.00 O ATOM 82 CB THR A 7 2.904 -7.641 -4.286 1.00 0.00 C ATOM 83 OG1 THR A 7 3.808 -8.699 -4.547 1.00 0.00 O ATOM 84 CG2 THR A 7 3.662 -6.575 -3.526 1.00 0.00 C ATOM 0 H THR A 7 -0.201 -8.171 -4.495 1.00 0.00 H new ATOM 0 HA THR A 7 1.958 -8.974 -2.895 1.00 0.00 H new ATOM 0 HB THR A 7 2.524 -7.200 -5.207 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.309 -9.534 -4.665 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.528 -6.259 -4.108 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.010 -5.719 -3.352 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.995 -6.977 -2.569 1.00 0.00 H new ATOM 92 N CYS A 8 0.563 -6.013 -3.376 1.00 0.00 N ATOM 93 CA CYS A 8 -0.034 -4.882 -2.681 1.00 0.00 C ATOM 94 C CYS A 8 -1.421 -5.218 -2.177 1.00 0.00 C ATOM 95 O CYS A 8 -2.304 -5.581 -2.954 1.00 0.00 O ATOM 96 CB CYS A 8 -0.147 -3.671 -3.584 1.00 0.00 C ATOM 97 SG CYS A 8 1.385 -3.254 -4.481 1.00 0.00 S ATOM 0 H CYS A 8 0.578 -5.928 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 8 0.624 -4.656 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.942 -3.847 -4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.447 -2.812 -2.984 1.00 0.00 H new ATOM 102 N PRO A 9 -1.647 -5.065 -0.871 1.00 0.00 N ATOM 103 CA PRO A 9 -2.950 -5.320 -0.287 1.00 0.00 C ATOM 104 C PRO A 9 -4.010 -4.515 -1.013 1.00 0.00 C ATOM 105 O PRO A 9 -3.787 -3.365 -1.384 1.00 0.00 O ATOM 106 CB PRO A 9 -2.802 -4.845 1.159 1.00 0.00 C ATOM 107 CG PRO A 9 -1.342 -4.874 1.429 1.00 0.00 C ATOM 108 CD PRO A 9 -0.667 -4.604 0.118 1.00 0.00 C ATOM 0 HA PRO A 9 -3.254 -6.365 -0.353 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.207 -3.841 1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.343 -5.497 1.845 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.068 -4.122 2.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.040 -5.841 1.830 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.439 -3.545 -0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.275 -5.145 0.032 1.00 0.00 H new ATOM 116 N SER A 10 -5.155 -5.126 -1.222 1.00 0.00 N ATOM 117 CA SER A 10 -6.266 -4.476 -1.913 1.00 0.00 C ATOM 118 C SER A 10 -6.515 -3.076 -1.363 1.00 0.00 C ATOM 119 O SER A 10 -6.919 -2.161 -2.087 1.00 0.00 O ATOM 120 CB SER A 10 -7.536 -5.320 -1.791 1.00 0.00 C ATOM 121 OG SER A 10 -7.793 -5.664 -0.441 1.00 0.00 O ATOM 0 H SER A 10 -5.350 -6.082 -0.923 1.00 0.00 H new ATOM 0 HA SER A 10 -5.997 -4.386 -2.966 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.384 -4.767 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.432 -6.227 -2.387 1.00 0.00 H new ATOM 0 HG SER A 10 -8.611 -6.202 -0.390 1.00 0.00 H new ATOM 127 N VAL A 11 -6.266 -2.925 -0.076 1.00 0.00 N ATOM 128 CA VAL A 11 -6.457 -1.647 0.591 1.00 0.00 C ATOM 129 C VAL A 11 -5.611 -0.573 -0.065 1.00 0.00 C ATOM 130 O VAL A 11 -5.953 0.607 -0.025 1.00 0.00 O ATOM 131 CB VAL A 11 -6.124 -1.695 2.099 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.287 -2.282 2.886 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.837 -2.467 2.374 1.00 0.00 C ATOM 0 H VAL A 11 -5.930 -3.672 0.531 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.516 -1.411 0.492 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.962 -0.670 2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.033 -2.307 3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.174 -1.665 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.488 -3.295 2.537 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.640 -2.476 3.446 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.943 -3.491 2.016 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.007 -1.986 1.857 1.00 0.00 H new ATOM 143 N CYS A 12 -4.513 -0.982 -0.689 1.00 0.00 N ATOM 144 CA CYS A 12 -3.652 -0.044 -1.364 1.00 0.00 C ATOM 145 C CYS A 12 -4.329 0.468 -2.624 1.00 0.00 C ATOM 146 O CYS A 12 -4.052 1.575 -3.084 1.00 0.00 O ATOM 147 CB CYS A 12 -2.322 -0.703 -1.696 1.00 0.00 C ATOM 148 SG CYS A 12 -1.368 -1.195 -0.231 1.00 0.00 S ATOM 0 H CYS A 12 -4.207 -1.954 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.461 0.804 -0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.506 -1.583 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.724 -0.015 -2.294 1.00 0.00 H new ATOM 153 N SER A 13 -5.257 -0.325 -3.154 1.00 0.00 N ATOM 154 CA SER A 13 -6.004 0.088 -4.323 1.00 0.00 C ATOM 155 C SER A 13 -6.923 1.215 -3.892 1.00 0.00 C ATOM 156 O SER A 13 -7.159 2.169 -4.632 1.00 0.00 O ATOM 157 CB SER A 13 -6.811 -1.080 -4.894 1.00 0.00 C ATOM 158 OG SER A 13 -6.901 -0.995 -6.306 1.00 0.00 O ATOM 0 H SER A 13 -5.503 -1.246 -2.792 1.00 0.00 H new ATOM 0 HA SER A 13 -5.328 0.423 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.342 -2.023 -4.612 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.812 -1.081 -4.462 1.00 0.00 H new ATOM 0 HG SER A 13 -7.420 -1.753 -6.647 1.00 0.00 H new ATOM 164 N GLY A 14 -7.410 1.105 -2.655 1.00 0.00 N ATOM 165 CA GLY A 14 -8.261 2.130 -2.104 1.00 0.00 C ATOM 166 C GLY A 14 -7.501 3.095 -1.206 1.00 0.00 C ATOM 167 O GLY A 14 -7.100 4.170 -1.651 1.00 0.00 O ATOM 0 H GLY A 14 -7.225 0.320 -2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.728 2.686 -2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.064 1.664 -1.534 1.00 0.00 H new ATOM 171 N ASP A 15 -7.297 2.718 0.059 1.00 0.00 N ATOM 172 CA ASP A 15 -6.582 3.564 0.996 1.00 0.00 C ATOM 173 C ASP A 15 -5.082 3.455 0.837 1.00 0.00 C ATOM 174 O ASP A 15 -4.473 2.443 1.185 1.00 0.00 O ATOM 175 CB ASP A 15 -6.951 3.256 2.419 1.00 0.00 C ATOM 176 CG ASP A 15 -8.441 3.051 2.617 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.222 3.928 2.192 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.825 2.015 3.198 1.00 0.00 O ATOM 0 H ASP A 15 -7.619 1.833 0.450 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.883 4.585 0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.421 2.359 2.739 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.614 4.071 3.060 1.00 0.00 H new ATOM 183 N CYS A 16 -4.503 4.507 0.333 1.00 0.00 N ATOM 184 CA CYS A 16 -3.064 4.579 0.137 1.00 0.00 C ATOM 185 C CYS A 16 -2.328 4.973 1.409 1.00 0.00 C ATOM 186 O CYS A 16 -1.512 5.895 1.397 1.00 0.00 O ATOM 187 CB CYS A 16 -2.746 5.547 -0.994 1.00 0.00 C ATOM 188 SG CYS A 16 -0.992 5.602 -1.487 1.00 0.00 S ATOM 0 H CYS A 16 -5.006 5.345 0.043 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.714 3.582 -0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.344 5.276 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.055 6.548 -0.694 1.00 0.00 H new ATOM 193 N TYR A 17 -2.605 4.280 2.501 1.00 0.00 N ATOM 194 CA TYR A 17 -1.934 4.596 3.755 1.00 0.00 C ATOM 195 C TYR A 17 -0.460 4.193 3.684 1.00 0.00 C ATOM 196 O TYR A 17 -0.062 3.398 2.834 1.00 0.00 O ATOM 197 CB TYR A 17 -2.596 3.974 5.006 1.00 0.00 C ATOM 198 CG TYR A 17 -3.592 2.852 4.807 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.250 1.709 4.105 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.858 2.904 5.393 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.119 0.666 3.982 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.745 1.855 5.265 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.371 0.735 4.561 1.00 0.00 C ATOM 204 OH TYR A 17 -6.243 -0.319 4.448 1.00 0.00 O ATOM 0 H TYR A 17 -3.274 3.511 2.548 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.025 5.676 3.875 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.801 3.602 5.653 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.100 4.774 5.548 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.275 1.642 3.645 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.148 3.779 5.955 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.828 -0.216 3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.725 1.913 5.714 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.133 -0.919 5.215 1.00 0.00 H new ATOM 214 N PRO A 18 0.376 4.785 4.557 1.00 0.00 N ATOM 215 CA PRO A 18 1.826 4.541 4.579 1.00 0.00 C ATOM 216 C PRO A 18 2.232 3.074 4.708 1.00 0.00 C ATOM 217 O PRO A 18 3.408 2.747 4.539 1.00 0.00 O ATOM 218 CB PRO A 18 2.328 5.330 5.795 1.00 0.00 C ATOM 219 CG PRO A 18 1.114 5.782 6.536 1.00 0.00 C ATOM 220 CD PRO A 18 -0.023 5.784 5.558 1.00 0.00 C ATOM 0 HA PRO A 18 2.260 4.850 3.628 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.960 4.707 6.428 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.932 6.182 5.483 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.902 5.115 7.372 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.265 6.778 6.953 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.964 5.516 6.038 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.163 6.767 5.109 1.00 0.00 H new ATOM 228 N GLU A 19 1.291 2.184 5.004 1.00 0.00 N ATOM 229 CA GLU A 19 1.633 0.769 5.139 1.00 0.00 C ATOM 230 C GLU A 19 1.982 0.178 3.779 1.00 0.00 C ATOM 231 O GLU A 19 2.763 -0.769 3.675 1.00 0.00 O ATOM 232 CB GLU A 19 0.478 -0.018 5.764 1.00 0.00 C ATOM 233 CG GLU A 19 0.467 0.019 7.284 1.00 0.00 C ATOM 234 CD GLU A 19 -0.293 1.211 7.832 1.00 0.00 C ATOM 235 OE1 GLU A 19 -1.506 1.320 7.555 1.00 0.00 O ATOM 236 OE2 GLU A 19 0.326 2.037 8.535 1.00 0.00 O ATOM 0 H GLU A 19 0.307 2.407 5.153 1.00 0.00 H new ATOM 0 HA GLU A 19 2.499 0.694 5.797 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.466 0.382 5.393 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.536 -1.055 5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.018 -0.899 7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.493 0.047 7.651 1.00 0.00 H new ATOM 243 N CYS A 20 1.376 0.740 2.746 1.00 0.00 N ATOM 244 CA CYS A 20 1.580 0.287 1.383 1.00 0.00 C ATOM 245 C CYS A 20 3.005 0.567 0.909 1.00 0.00 C ATOM 246 O CYS A 20 3.470 1.706 0.956 1.00 0.00 O ATOM 247 CB CYS A 20 0.580 0.996 0.474 1.00 0.00 C ATOM 248 SG CYS A 20 -1.151 0.541 0.791 1.00 0.00 S ATOM 0 H CYS A 20 0.729 1.524 2.831 1.00 0.00 H new ATOM 0 HA CYS A 20 1.426 -0.791 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.691 2.073 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.822 0.768 -0.564 1.00 0.00 H new ATOM 253 N PRO A 21 3.722 -0.476 0.446 1.00 0.00 N ATOM 254 CA PRO A 21 5.095 -0.324 -0.030 1.00 0.00 C ATOM 255 C PRO A 21 5.197 0.615 -1.230 1.00 0.00 C ATOM 256 O PRO A 21 4.190 1.070 -1.772 1.00 0.00 O ATOM 257 CB PRO A 21 5.541 -1.739 -0.412 1.00 0.00 C ATOM 258 CG PRO A 21 4.318 -2.596 -0.402 1.00 0.00 C ATOM 259 CD PRO A 21 3.247 -1.868 0.366 1.00 0.00 C ATOM 0 HA PRO A 21 5.725 0.123 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.008 -1.744 -1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.282 -2.114 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.986 -2.798 -1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.531 -3.559 0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.285 -1.929 -0.142 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.111 -2.297 1.359 1.00 0.00 H new ATOM 267 N PRO A 22 6.435 0.912 -1.651 1.00 0.00 N ATOM 268 CA PRO A 22 6.717 1.798 -2.782 1.00 0.00 C ATOM 269 C PRO A 22 6.113 1.312 -4.098 1.00 0.00 C ATOM 270 O PRO A 22 6.366 0.193 -4.547 1.00 0.00 O ATOM 271 CB PRO A 22 8.255 1.796 -2.873 1.00 0.00 C ATOM 272 CG PRO A 22 8.715 1.351 -1.533 1.00 0.00 C ATOM 273 CD PRO A 22 7.665 0.400 -1.047 1.00 0.00 C ATOM 0 HA PRO A 22 6.280 2.784 -2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.604 1.121 -3.655 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.638 2.788 -3.113 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.688 0.864 -1.594 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.823 2.197 -0.854 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.872 -0.622 -1.363 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.604 0.391 0.041 1.00 0.00 H new ATOM 281 N GLY A 23 5.354 2.198 -4.727 1.00 0.00 N ATOM 282 CA GLY A 23 4.748 1.922 -6.014 1.00 0.00 C ATOM 283 C GLY A 23 3.464 1.124 -5.967 1.00 0.00 C ATOM 284 O GLY A 23 2.974 0.690 -7.010 1.00 0.00 O ATOM 0 H GLY A 23 5.144 3.125 -4.357 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.549 2.870 -6.514 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.469 1.383 -6.628 1.00 0.00 H new ATOM 288 N CYS A 24 2.885 0.954 -4.786 1.00 0.00 N ATOM 289 CA CYS A 24 1.630 0.236 -4.688 1.00 0.00 C ATOM 290 C CYS A 24 0.478 1.195 -4.931 1.00 0.00 C ATOM 291 O CYS A 24 -0.554 0.825 -5.489 1.00 0.00 O ATOM 292 CB CYS A 24 1.480 -0.455 -3.331 1.00 0.00 C ATOM 293 SG CYS A 24 2.382 -2.028 -3.207 1.00 0.00 S ATOM 0 H CYS A 24 3.258 1.297 -3.901 1.00 0.00 H new ATOM 0 HA CYS A 24 1.619 -0.544 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.833 0.218 -2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.422 -0.637 -3.141 1.00 0.00 H new ATOM 298 N CYS A 25 0.652 2.424 -4.456 1.00 0.00 N ATOM 299 CA CYS A 25 -0.350 3.427 -4.552 1.00 0.00 C ATOM 300 C CYS A 25 0.254 4.832 -4.536 1.00 0.00 C ATOM 301 O CYS A 25 1.321 5.054 -3.963 1.00 0.00 O ATOM 302 CB CYS A 25 -1.238 3.223 -3.370 1.00 0.00 C ATOM 303 SG CYS A 25 -0.490 3.655 -1.762 1.00 0.00 S ATOM 0 H CYS A 25 1.507 2.734 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.896 3.345 -5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.141 3.818 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.546 2.178 -3.342 1.00 0.00 H new ATOM 308 N GLY A 26 -0.428 5.772 -5.179 1.00 0.00 N ATOM 309 CA GLY A 26 0.060 7.136 -5.239 1.00 0.00 C ATOM 310 C GLY A 26 -0.796 8.117 -4.457 1.00 0.00 C ATOM 311 O GLY A 26 -0.461 8.482 -3.331 1.00 0.00 O ATOM 0 H GLY A 26 -1.313 5.613 -5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.079 7.167 -4.854 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.103 7.453 -6.281 1.00 0.00 H new ATOM 315 N GLN A 27 -1.898 8.553 -5.064 1.00 0.00 N ATOM 316 CA GLN A 27 -2.804 9.508 -4.429 1.00 0.00 C ATOM 317 C GLN A 27 -3.170 9.057 -3.025 1.00 0.00 C ATOM 318 O GLN A 27 -4.046 8.212 -2.842 1.00 0.00 O ATOM 319 CB GLN A 27 -4.075 9.684 -5.265 1.00 0.00 C ATOM 320 CG GLN A 27 -3.813 10.193 -6.673 1.00 0.00 C ATOM 321 CD GLN A 27 -3.698 9.073 -7.688 1.00 0.00 C ATOM 322 OE1 GLN A 27 -4.683 8.411 -8.016 1.00 0.00 O ATOM 323 NE2 GLN A 27 -2.488 8.854 -8.193 1.00 0.00 N ATOM 0 H GLN A 27 -2.186 8.259 -5.997 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.287 10.465 -4.364 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.596 8.728 -5.324 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.742 10.379 -4.755 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.620 10.864 -6.968 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.893 10.778 -6.678 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.699 9.427 -7.893 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.349 8.113 -8.880 1.00 0.00 H new ATOM 332 N VAL A 28 -2.492 9.619 -2.033 1.00 0.00 N ATOM 333 CA VAL A 28 -2.749 9.260 -0.655 1.00 0.00 C ATOM 334 C VAL A 28 -3.976 9.985 -0.108 1.00 0.00 C ATOM 335 O VAL A 28 -4.196 11.161 -0.395 1.00 0.00 O ATOM 336 CB VAL A 28 -1.535 9.551 0.251 1.00 0.00 C ATOM 337 CG1 VAL A 28 -0.313 8.766 -0.207 1.00 0.00 C ATOM 338 CG2 VAL A 28 -1.234 11.045 0.312 1.00 0.00 C ATOM 0 H VAL A 28 -1.764 10.322 -2.161 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.938 8.187 -0.647 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.788 9.224 1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.529 8.989 0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.531 7.699 -0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.062 9.048 -1.230 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -0.373 11.217 0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.014 11.413 -0.690 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.099 11.574 0.711 1.00 0.00 H new ATOM 348 N ASN A 29 -4.776 9.271 0.678 1.00 0.00 N ATOM 349 CA ASN A 29 -5.980 9.841 1.264 1.00 0.00 C ATOM 350 C ASN A 29 -5.683 10.446 2.632 1.00 0.00 C ATOM 351 O ASN A 29 -6.093 9.911 3.664 1.00 0.00 O ATOM 352 CB ASN A 29 -7.065 8.769 1.391 1.00 0.00 C ATOM 353 CG ASN A 29 -7.427 8.150 0.057 1.00 0.00 C ATOM 354 OD1 ASN A 29 -7.390 8.814 -0.980 1.00 0.00 O ATOM 355 ND2 ASN A 29 -7.782 6.870 0.074 1.00 0.00 N ATOM 0 H ASN A 29 -4.610 8.295 0.923 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.337 10.633 0.606 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.722 7.988 2.069 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.956 9.210 1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -8.038 6.400 -0.794 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.799 6.357 0.956 1.00 0.00 H new ATOM 362 N LEU A 30 -4.969 11.566 2.635 1.00 0.00 N ATOM 363 CA LEU A 30 -4.616 12.246 3.876 1.00 0.00 C ATOM 364 C LEU A 30 -5.107 13.690 3.863 1.00 0.00 C ATOM 365 O LEU A 30 -4.366 14.613 4.202 1.00 0.00 O ATOM 366 CB LEU A 30 -3.101 12.208 4.087 1.00 0.00 C ATOM 367 CG LEU A 30 -2.649 12.238 5.549 1.00 0.00 C ATOM 368 CD1 LEU A 30 -2.572 10.826 6.111 1.00 0.00 C ATOM 369 CD2 LEU A 30 -1.305 12.943 5.679 1.00 0.00 C ATOM 0 H LEU A 30 -4.623 12.023 1.791 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.103 11.725 4.701 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.707 11.306 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.656 13.057 3.568 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.385 12.797 6.127 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.249 10.866 7.151 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.554 10.357 6.054 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.857 10.242 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.000 12.955 6.725 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.557 12.413 5.089 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.395 13.967 5.316 1.00 0.00 H new ATOM 381 N ASN A 31 -6.362 13.879 3.467 1.00 0.00 N ATOM 382 CA ASN A 31 -6.953 15.212 3.409 1.00 0.00 C ATOM 383 C ASN A 31 -8.475 15.135 3.474 1.00 0.00 C ATOM 384 O ASN A 31 -9.033 15.372 4.566 1.00 0.00 O ATOM 385 CB ASN A 31 -6.521 15.933 2.130 1.00 0.00 C ATOM 386 CG ASN A 31 -6.551 15.029 0.913 1.00 0.00 C ATOM 387 OD1 ASN A 31 -7.347 14.093 0.840 1.00 0.00 O ATOM 388 ND2 ASN A 31 -5.679 15.304 -0.050 1.00 0.00 N ATOM 389 OXT ASN A 31 -9.097 14.837 2.431 1.00 0.00 O ATOM 0 H ASN A 31 -6.989 13.127 3.182 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.598 15.776 4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.176 16.787 1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.513 16.326 2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.651 14.729 -0.892 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.037 16.090 0.052 1.00 0.00 H new TER 396 ASN A 31