USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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+ -133:sc= 0.0279 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0254 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -4.3! USER MOD Single : A 27 GLN : amide:sc= 0.517 K(o=0.52,f=-4.5!) USER MOD Single : A 29 ASN : amide:sc= -0.0397 X(o=-0.04,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.548 -12.169 -21.776 1.00 0.00 N ATOM 2 CA GLY A 1 2.319 -12.703 -21.127 1.00 0.00 C ATOM 3 C GLY A 1 1.844 -11.835 -19.979 1.00 0.00 C ATOM 4 O GLY A 1 2.089 -10.629 -19.962 1.00 0.00 O ATOM 0 H1 GLY A 1 3.428 -12.179 -22.809 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.713 -11.193 -21.456 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.363 -12.761 -21.517 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.525 -12.783 -21.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.515 -13.710 -20.760 1.00 0.00 H new ATOM 10 N SER A 2 1.162 -12.450 -19.018 1.00 0.00 N ATOM 11 CA SER A 2 0.650 -11.725 -17.861 1.00 0.00 C ATOM 12 C SER A 2 1.185 -12.326 -16.563 1.00 0.00 C ATOM 13 O SER A 2 1.279 -13.545 -16.428 1.00 0.00 O ATOM 14 CB SER A 2 -0.879 -11.749 -17.856 1.00 0.00 C ATOM 15 OG SER A 2 -1.389 -11.952 -19.163 1.00 0.00 O ATOM 0 H SER A 2 0.951 -13.448 -19.018 1.00 0.00 H new ATOM 0 HA SER A 2 0.990 -10.692 -17.929 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.231 -12.543 -17.197 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.260 -10.809 -17.455 1.00 0.00 H new ATOM 0 HG SER A 2 -2.368 -11.965 -19.134 1.00 0.00 H new ATOM 21 N GLN A 3 1.537 -11.463 -15.612 1.00 0.00 N ATOM 22 CA GLN A 3 2.064 -11.912 -14.337 1.00 0.00 C ATOM 23 C GLN A 3 1.374 -11.198 -13.179 1.00 0.00 C ATOM 24 O GLN A 3 1.843 -10.161 -12.708 1.00 0.00 O ATOM 25 CB GLN A 3 3.572 -11.667 -14.282 1.00 0.00 C ATOM 26 CG GLN A 3 4.359 -12.902 -13.911 1.00 0.00 C ATOM 27 CD GLN A 3 5.839 -12.765 -14.210 1.00 0.00 C ATOM 28 OE1 GLN A 3 6.408 -11.680 -14.098 1.00 0.00 O ATOM 29 NE2 GLN A 3 6.470 -13.868 -14.596 1.00 0.00 N ATOM 0 H GLN A 3 1.465 -10.450 -15.706 1.00 0.00 H new ATOM 0 HA GLN A 3 1.869 -12.980 -14.242 1.00 0.00 H new ATOM 0 HB2 GLN A 3 3.911 -11.305 -15.253 1.00 0.00 H new ATOM 0 HB3 GLN A 3 3.780 -10.879 -13.558 1.00 0.00 H new ATOM 0 HG2 GLN A 3 4.225 -13.108 -12.849 1.00 0.00 H new ATOM 0 HG3 GLN A 3 3.961 -13.759 -14.455 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.959 -14.747 -14.675 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.466 -13.836 -14.813 1.00 0.00 H new ATOM 38 N ILE A 4 0.260 -11.762 -12.721 1.00 0.00 N ATOM 39 CA ILE A 4 -0.490 -11.182 -11.619 1.00 0.00 C ATOM 40 C ILE A 4 -0.569 -12.153 -10.448 1.00 0.00 C ATOM 41 O ILE A 4 -0.887 -13.329 -10.616 1.00 0.00 O ATOM 42 CB ILE A 4 -1.919 -10.812 -12.042 1.00 0.00 C ATOM 43 CG1 ILE A 4 -1.907 -10.039 -13.362 1.00 0.00 C ATOM 44 CG2 ILE A 4 -2.609 -10.002 -10.959 1.00 0.00 C ATOM 45 CD1 ILE A 4 -1.217 -8.695 -13.265 1.00 0.00 C ATOM 0 H ILE A 4 -0.141 -12.621 -13.098 1.00 0.00 H new ATOM 0 HA ILE A 4 0.040 -10.278 -11.318 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.479 -11.736 -12.188 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.409 -10.641 -14.122 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.934 -9.889 -13.696 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.620 -9.751 -11.281 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.655 -10.587 -10.041 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.048 -9.085 -10.777 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.245 -8.201 -14.236 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.728 -8.076 -12.528 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.180 -8.839 -12.961 1.00 0.00 H new ATOM 57 N THR A 5 -0.274 -11.643 -9.264 1.00 0.00 N ATOM 58 CA THR A 5 -0.306 -12.447 -8.047 1.00 0.00 C ATOM 59 C THR A 5 -0.927 -11.674 -6.889 1.00 0.00 C ATOM 60 O THR A 5 -1.452 -12.261 -5.943 1.00 0.00 O ATOM 61 CB THR A 5 1.110 -12.901 -7.679 1.00 0.00 C ATOM 62 OG1 THR A 5 1.653 -13.721 -8.699 1.00 0.00 O ATOM 63 CG2 THR A 5 1.177 -13.678 -6.383 1.00 0.00 C ATOM 0 H THR A 5 -0.008 -10.670 -9.116 1.00 0.00 H new ATOM 0 HA THR A 5 -0.926 -13.323 -8.238 1.00 0.00 H new ATOM 0 HB THR A 5 1.684 -11.982 -7.560 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.558 -14.000 -8.447 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.209 -13.967 -6.185 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.812 -13.055 -5.566 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.558 -14.572 -6.462 1.00 0.00 H new ATOM 71 N GLY A 6 -0.857 -10.356 -6.973 1.00 0.00 N ATOM 72 CA GLY A 6 -1.406 -9.512 -5.930 1.00 0.00 C ATOM 73 C GLY A 6 -0.447 -9.340 -4.770 1.00 0.00 C ATOM 74 O GLY A 6 -0.611 -9.964 -3.721 1.00 0.00 O ATOM 0 H GLY A 6 -0.428 -9.851 -7.749 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.649 -8.534 -6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.338 -9.945 -5.567 1.00 0.00 H new ATOM 78 N THR A 7 0.558 -8.494 -4.959 1.00 0.00 N ATOM 79 CA THR A 7 1.549 -8.242 -3.931 1.00 0.00 C ATOM 80 C THR A 7 1.072 -7.161 -2.975 1.00 0.00 C ATOM 81 O THR A 7 1.103 -7.334 -1.757 1.00 0.00 O ATOM 82 CB THR A 7 2.871 -7.823 -4.573 1.00 0.00 C ATOM 83 OG1 THR A 7 3.209 -8.689 -5.641 1.00 0.00 O ATOM 84 CG2 THR A 7 4.028 -7.817 -3.604 1.00 0.00 C ATOM 0 H THR A 7 0.705 -7.970 -5.822 1.00 0.00 H new ATOM 0 HA THR A 7 1.699 -9.161 -3.365 1.00 0.00 H new ATOM 0 HB THR A 7 2.709 -6.805 -4.928 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.057 -8.402 -6.039 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.936 -7.511 -4.123 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.820 -7.118 -2.794 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.164 -8.818 -3.194 1.00 0.00 H new ATOM 92 N CYS A 8 0.642 -6.039 -3.536 1.00 0.00 N ATOM 93 CA CYS A 8 0.171 -4.927 -2.731 1.00 0.00 C ATOM 94 C CYS A 8 -1.212 -5.217 -2.179 1.00 0.00 C ATOM 95 O CYS A 8 -2.087 -5.674 -2.915 1.00 0.00 O ATOM 96 CB CYS A 8 0.117 -3.652 -3.557 1.00 0.00 C ATOM 97 SG CYS A 8 1.645 -3.316 -4.500 1.00 0.00 S ATOM 0 H CYS A 8 0.611 -5.878 -4.543 1.00 0.00 H new ATOM 0 HA CYS A 8 0.871 -4.794 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.720 -3.716 -4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.082 -2.810 -2.895 1.00 0.00 H new ATOM 102 N PRO A 9 -1.456 -4.942 -0.889 1.00 0.00 N ATOM 103 CA PRO A 9 -2.767 -5.172 -0.307 1.00 0.00 C ATOM 104 C PRO A 9 -3.817 -4.354 -1.036 1.00 0.00 C ATOM 105 O PRO A 9 -3.600 -3.189 -1.359 1.00 0.00 O ATOM 106 CB PRO A 9 -2.623 -4.705 1.141 1.00 0.00 C ATOM 107 CG PRO A 9 -1.161 -4.703 1.401 1.00 0.00 C ATOM 108 CD PRO A 9 -0.513 -4.372 0.090 1.00 0.00 C ATOM 0 HA PRO A 9 -3.083 -6.213 -0.376 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.050 -3.712 1.280 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.145 -5.374 1.825 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.900 -3.968 2.163 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.828 -5.674 1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.392 -3.297 -0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.478 -4.817 0.004 1.00 0.00 H new ATOM 116 N SER A 10 -4.945 -4.976 -1.298 1.00 0.00 N ATOM 117 CA SER A 10 -6.051 -4.322 -1.997 1.00 0.00 C ATOM 118 C SER A 10 -6.339 -2.947 -1.403 1.00 0.00 C ATOM 119 O SER A 10 -6.747 -2.008 -2.100 1.00 0.00 O ATOM 120 CB SER A 10 -7.308 -5.191 -1.937 1.00 0.00 C ATOM 121 OG SER A 10 -6.997 -6.554 -2.169 1.00 0.00 O ATOM 0 H SER A 10 -5.130 -5.945 -1.038 1.00 0.00 H new ATOM 0 HA SER A 10 -5.758 -4.191 -3.039 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.782 -5.084 -0.961 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.027 -4.847 -2.680 1.00 0.00 H new ATOM 0 HG SER A 10 -7.817 -7.089 -2.124 1.00 0.00 H new ATOM 127 N VAL A 11 -6.117 -2.841 -0.107 1.00 0.00 N ATOM 128 CA VAL A 11 -6.343 -1.595 0.605 1.00 0.00 C ATOM 129 C VAL A 11 -5.509 -0.485 -0.004 1.00 0.00 C ATOM 130 O VAL A 11 -5.879 0.688 0.056 1.00 0.00 O ATOM 131 CB VAL A 11 -6.024 -1.698 2.115 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.184 -2.344 2.861 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.725 -2.456 2.373 1.00 0.00 C ATOM 0 H VAL A 11 -5.779 -3.605 0.478 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.405 -1.371 0.507 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.886 -0.684 2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.943 -2.409 3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.082 -1.741 2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.358 -3.345 2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.539 -2.505 3.446 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.808 -3.466 1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.899 -1.939 1.885 1.00 0.00 H new ATOM 143 N CYS A 12 -4.390 -0.858 -0.613 1.00 0.00 N ATOM 144 CA CYS A 12 -3.530 0.109 -1.249 1.00 0.00 C ATOM 145 C CYS A 12 -4.174 0.633 -2.518 1.00 0.00 C ATOM 146 O CYS A 12 -3.867 1.737 -2.970 1.00 0.00 O ATOM 147 CB CYS A 12 -2.174 -0.515 -1.548 1.00 0.00 C ATOM 148 SG CYS A 12 -1.111 -0.672 -0.086 1.00 0.00 S ATOM 0 H CYS A 12 -4.065 -1.823 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.381 0.950 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.326 -1.502 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.662 0.090 -2.297 1.00 0.00 H new ATOM 153 N SER A 13 -5.108 -0.137 -3.067 1.00 0.00 N ATOM 154 CA SER A 13 -5.822 0.299 -4.248 1.00 0.00 C ATOM 155 C SER A 13 -6.713 1.449 -3.819 1.00 0.00 C ATOM 156 O SER A 13 -6.903 2.422 -4.550 1.00 0.00 O ATOM 157 CB SER A 13 -6.655 -0.843 -4.836 1.00 0.00 C ATOM 158 OG SER A 13 -6.786 -0.707 -6.241 1.00 0.00 O ATOM 0 H SER A 13 -5.381 -1.054 -2.714 1.00 0.00 H new ATOM 0 HA SER A 13 -5.127 0.614 -5.026 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.185 -1.798 -4.602 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.642 -0.852 -4.375 1.00 0.00 H new ATOM 0 HG SER A 13 -7.321 -1.449 -6.593 1.00 0.00 H new ATOM 164 N GLY A 14 -7.217 1.339 -2.590 1.00 0.00 N ATOM 165 CA GLY A 14 -8.033 2.385 -2.043 1.00 0.00 C ATOM 166 C GLY A 14 -7.236 3.331 -1.160 1.00 0.00 C ATOM 167 O GLY A 14 -6.719 4.340 -1.638 1.00 0.00 O ATOM 0 H GLY A 14 -7.069 0.541 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.492 2.949 -2.856 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.844 1.945 -1.463 1.00 0.00 H new ATOM 171 N ASP A 15 -7.132 3.012 0.131 1.00 0.00 N ATOM 172 CA ASP A 15 -6.390 3.845 1.059 1.00 0.00 C ATOM 173 C ASP A 15 -4.902 3.585 1.024 1.00 0.00 C ATOM 174 O ASP A 15 -4.425 2.565 1.523 1.00 0.00 O ATOM 175 CB ASP A 15 -6.883 3.689 2.467 1.00 0.00 C ATOM 176 CG ASP A 15 -8.394 3.621 2.567 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.032 4.690 2.660 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.940 2.496 2.553 1.00 0.00 O ATOM 0 H ASP A 15 -7.554 2.183 0.550 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.564 4.868 0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.456 2.783 2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.523 4.526 3.066 1.00 0.00 H new ATOM 183 N CYS A 16 -4.175 4.515 0.474 1.00 0.00 N ATOM 184 CA CYS A 16 -2.727 4.397 0.419 1.00 0.00 C ATOM 185 C CYS A 16 -2.073 4.845 1.718 1.00 0.00 C ATOM 186 O CYS A 16 -1.255 5.765 1.734 1.00 0.00 O ATOM 187 CB CYS A 16 -2.148 5.128 -0.796 1.00 0.00 C ATOM 188 SG CYS A 16 -0.316 5.127 -0.864 1.00 0.00 S ATOM 0 H CYS A 16 -4.550 5.366 0.055 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.494 3.339 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.535 4.665 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.500 6.159 -0.788 1.00 0.00 H new ATOM 193 N TYR A 17 -2.429 4.182 2.805 1.00 0.00 N ATOM 194 CA TYR A 17 -1.853 4.514 4.103 1.00 0.00 C ATOM 195 C TYR A 17 -0.381 4.095 4.167 1.00 0.00 C ATOM 196 O TYR A 17 0.079 3.276 3.373 1.00 0.00 O ATOM 197 CB TYR A 17 -2.610 3.898 5.302 1.00 0.00 C ATOM 198 CG TYR A 17 -3.609 2.795 5.024 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.234 1.634 4.364 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.922 2.881 5.496 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.116 0.611 4.177 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.818 1.851 5.300 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.411 0.716 4.642 1.00 0.00 C ATOM 204 OH TYR A 17 -6.294 -0.318 4.461 1.00 0.00 O ATOM 0 H TYR A 17 -3.106 3.419 2.819 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.945 5.597 4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.869 3.508 6.000 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.137 4.704 5.813 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.225 1.539 3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.240 3.769 6.023 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.800 -0.285 3.663 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.832 1.936 5.661 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.161 -0.079 4.850 1.00 0.00 H new ATOM 214 N PRO A 18 0.374 4.677 5.116 1.00 0.00 N ATOM 215 CA PRO A 18 1.802 4.398 5.303 1.00 0.00 C ATOM 216 C PRO A 18 2.181 2.921 5.183 1.00 0.00 C ATOM 217 O PRO A 18 3.336 2.602 4.904 1.00 0.00 O ATOM 218 CB PRO A 18 2.057 4.882 6.728 1.00 0.00 C ATOM 219 CG PRO A 18 1.092 5.997 6.930 1.00 0.00 C ATOM 220 CD PRO A 18 -0.114 5.682 6.080 1.00 0.00 C ATOM 0 HA PRO A 18 2.396 4.885 4.530 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.895 4.083 7.452 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.085 5.222 6.852 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.814 6.083 7.980 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.534 6.950 6.638 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.934 5.291 6.682 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.487 6.572 5.573 1.00 0.00 H new ATOM 228 N GLU A 19 1.228 2.020 5.402 1.00 0.00 N ATOM 229 CA GLU A 19 1.529 0.584 5.318 1.00 0.00 C ATOM 230 C GLU A 19 1.786 0.160 3.875 1.00 0.00 C ATOM 231 O GLU A 19 2.377 -0.889 3.619 1.00 0.00 O ATOM 232 CB GLU A 19 0.393 -0.272 5.903 1.00 0.00 C ATOM 233 CG GLU A 19 0.689 -0.812 7.294 1.00 0.00 C ATOM 234 CD GLU A 19 0.468 0.220 8.383 1.00 0.00 C ATOM 235 OE1 GLU A 19 -0.681 0.687 8.534 1.00 0.00 O ATOM 236 OE2 GLU A 19 1.444 0.561 9.085 1.00 0.00 O ATOM 0 H GLU A 19 0.261 2.245 5.634 1.00 0.00 H new ATOM 0 HA GLU A 19 2.430 0.418 5.909 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.518 0.326 5.941 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.198 -1.108 5.232 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.055 -1.678 7.486 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.722 -1.159 7.332 1.00 0.00 H new ATOM 243 N CYS A 20 1.315 0.971 2.942 1.00 0.00 N ATOM 244 CA CYS A 20 1.457 0.688 1.524 1.00 0.00 C ATOM 245 C CYS A 20 2.899 0.766 1.036 1.00 0.00 C ATOM 246 O CYS A 20 3.565 1.791 1.176 1.00 0.00 O ATOM 247 CB CYS A 20 0.596 1.663 0.735 1.00 0.00 C ATOM 248 SG CYS A 20 -1.153 1.194 0.703 1.00 0.00 S ATOM 0 H CYS A 20 0.825 1.842 3.146 1.00 0.00 H new ATOM 0 HA CYS A 20 1.130 -0.340 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.692 2.658 1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.969 1.724 -0.287 1.00 0.00 H new ATOM 253 N PRO A 21 3.377 -0.327 0.423 1.00 0.00 N ATOM 254 CA PRO A 21 4.727 -0.395 -0.129 1.00 0.00 C ATOM 255 C PRO A 21 4.960 0.684 -1.186 1.00 0.00 C ATOM 256 O PRO A 21 4.010 1.283 -1.693 1.00 0.00 O ATOM 257 CB PRO A 21 4.808 -1.782 -0.781 1.00 0.00 C ATOM 258 CG PRO A 21 3.636 -2.557 -0.278 1.00 0.00 C ATOM 259 CD PRO A 21 2.617 -1.568 0.221 1.00 0.00 C ATOM 0 HA PRO A 21 5.480 -0.237 0.643 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.782 -1.702 -1.868 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.742 -2.279 -0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.215 -3.173 -1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.938 -3.232 0.522 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.813 -1.428 -0.501 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.156 -1.907 1.149 1.00 0.00 H new ATOM 267 N PRO A 22 6.228 0.930 -1.549 1.00 0.00 N ATOM 268 CA PRO A 22 6.590 1.922 -2.566 1.00 0.00 C ATOM 269 C PRO A 22 6.086 1.524 -3.954 1.00 0.00 C ATOM 270 O PRO A 22 6.335 0.412 -4.420 1.00 0.00 O ATOM 271 CB PRO A 22 8.137 1.930 -2.536 1.00 0.00 C ATOM 272 CG PRO A 22 8.504 1.241 -1.271 1.00 0.00 C ATOM 273 CD PRO A 22 7.411 0.252 -1.021 1.00 0.00 C ATOM 0 HA PRO A 22 6.147 2.897 -2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.551 1.412 -3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.526 2.948 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.470 0.744 -1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.587 1.951 -0.448 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.597 -0.693 -1.532 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.307 0.025 0.040 1.00 0.00 H new ATOM 281 N GLY A 23 5.412 2.454 -4.625 1.00 0.00 N ATOM 282 CA GLY A 23 4.922 2.212 -5.970 1.00 0.00 C ATOM 283 C GLY A 23 3.711 1.310 -6.046 1.00 0.00 C ATOM 284 O GLY A 23 3.368 0.830 -7.127 1.00 0.00 O ATOM 0 H GLY A 23 5.195 3.380 -4.256 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.675 3.169 -6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.725 1.771 -6.561 1.00 0.00 H new ATOM 288 N CYS A 24 3.033 1.097 -4.925 1.00 0.00 N ATOM 289 CA CYS A 24 1.840 0.273 -4.937 1.00 0.00 C ATOM 290 C CYS A 24 0.616 1.099 -5.300 1.00 0.00 C ATOM 291 O CYS A 24 -0.155 0.745 -6.191 1.00 0.00 O ATOM 292 CB CYS A 24 1.630 -0.438 -3.594 1.00 0.00 C ATOM 293 SG CYS A 24 2.637 -1.938 -3.385 1.00 0.00 S ATOM 0 H CYS A 24 3.286 1.478 -4.013 1.00 0.00 H new ATOM 0 HA CYS A 24 1.981 -0.493 -5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.860 0.257 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.577 -0.703 -3.496 1.00 0.00 H new ATOM 298 N CYS A 25 0.436 2.188 -4.570 1.00 0.00 N ATOM 299 CA CYS A 25 -0.676 3.069 -4.748 1.00 0.00 C ATOM 300 C CYS A 25 -0.437 4.120 -5.822 1.00 0.00 C ATOM 301 O CYS A 25 0.699 4.500 -6.105 1.00 0.00 O ATOM 302 CB CYS A 25 -1.042 3.727 -3.444 1.00 0.00 C ATOM 303 SG CYS A 25 0.151 4.954 -2.834 1.00 0.00 S ATOM 0 H CYS A 25 1.075 2.477 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.508 2.454 -5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.011 4.213 -3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.162 2.953 -2.686 1.00 0.00 H new ATOM 308 N GLY A 26 -1.526 4.567 -6.418 1.00 0.00 N ATOM 309 CA GLY A 26 -1.454 5.564 -7.472 1.00 0.00 C ATOM 310 C GLY A 26 -1.021 6.926 -6.968 1.00 0.00 C ATOM 311 O GLY A 26 -0.043 7.494 -7.457 1.00 0.00 O ATOM 0 H GLY A 26 -2.471 4.257 -6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.755 5.226 -8.237 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.430 5.652 -7.949 1.00 0.00 H new ATOM 315 N GLN A 27 -1.750 7.456 -5.993 1.00 0.00 N ATOM 316 CA GLN A 27 -1.439 8.758 -5.429 1.00 0.00 C ATOM 317 C GLN A 27 -0.021 8.787 -4.885 1.00 0.00 C ATOM 318 O GLN A 27 0.249 8.299 -3.788 1.00 0.00 O ATOM 319 CB GLN A 27 -2.434 9.118 -4.330 1.00 0.00 C ATOM 320 CG GLN A 27 -2.578 8.066 -3.238 1.00 0.00 C ATOM 321 CD GLN A 27 -3.705 7.090 -3.510 1.00 0.00 C ATOM 322 OE1 GLN A 27 -3.554 6.148 -4.286 1.00 0.00 O ATOM 323 NE2 GLN A 27 -4.847 7.314 -2.868 1.00 0.00 N ATOM 0 H GLN A 27 -2.562 7.000 -5.577 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.517 9.498 -6.226 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.126 10.058 -3.873 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.410 9.289 -4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.642 7.516 -3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.755 8.561 -2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.928 8.108 -2.233 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.643 6.692 -3.010 1.00 0.00 H new ATOM 332 N VAL A 28 0.882 9.355 -5.665 1.00 0.00 N ATOM 333 CA VAL A 28 2.274 9.441 -5.267 1.00 0.00 C ATOM 334 C VAL A 28 2.529 10.665 -4.396 1.00 0.00 C ATOM 335 O VAL A 28 2.396 11.804 -4.844 1.00 0.00 O ATOM 336 CB VAL A 28 3.221 9.472 -6.485 1.00 0.00 C ATOM 337 CG1 VAL A 28 3.165 8.154 -7.243 1.00 0.00 C ATOM 338 CG2 VAL A 28 2.910 10.645 -7.411 1.00 0.00 C ATOM 0 H VAL A 28 0.675 9.763 -6.577 1.00 0.00 H new ATOM 0 HA VAL A 28 2.484 8.542 -4.688 1.00 0.00 H new ATOM 0 HB VAL A 28 4.235 9.612 -6.110 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.840 8.197 -8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.467 7.341 -6.583 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.148 7.978 -7.592 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.598 10.633 -8.257 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.886 10.560 -7.775 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.024 11.581 -6.864 1.00 0.00 H new ATOM 348 N ASN A 29 2.897 10.424 -3.144 1.00 0.00 N ATOM 349 CA ASN A 29 3.169 11.506 -2.207 1.00 0.00 C ATOM 350 C ASN A 29 4.191 11.071 -1.158 1.00 0.00 C ATOM 351 O ASN A 29 4.071 9.997 -0.572 1.00 0.00 O ATOM 352 CB ASN A 29 1.874 11.948 -1.522 1.00 0.00 C ATOM 353 CG ASN A 29 1.709 13.455 -1.516 1.00 0.00 C ATOM 354 OD1 ASN A 29 0.751 13.989 -2.074 1.00 0.00 O ATOM 355 ND2 ASN A 29 2.648 14.150 -0.884 1.00 0.00 N ATOM 0 H ASN A 29 3.014 9.489 -2.754 1.00 0.00 H new ATOM 0 HA ASN A 29 3.583 12.346 -2.765 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.024 11.494 -2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.865 11.580 -0.496 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.592 15.168 -0.848 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.425 13.666 -0.435 1.00 0.00 H new ATOM 362 N LEU A 30 5.197 11.912 -0.926 1.00 0.00 N ATOM 363 CA LEU A 30 6.233 11.607 0.054 1.00 0.00 C ATOM 364 C LEU A 30 6.370 12.740 1.067 1.00 0.00 C ATOM 365 O LEU A 30 7.477 13.096 1.472 1.00 0.00 O ATOM 366 CB LEU A 30 7.569 11.357 -0.652 1.00 0.00 C ATOM 367 CG LEU A 30 8.131 9.942 -0.488 1.00 0.00 C ATOM 368 CD1 LEU A 30 8.660 9.414 -1.814 1.00 0.00 C ATOM 369 CD2 LEU A 30 9.225 9.923 0.571 1.00 0.00 C ATOM 0 H LEU A 30 5.315 12.806 -1.402 1.00 0.00 H new ATOM 0 HA LEU A 30 5.945 10.704 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.445 11.562 -1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.302 12.069 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 30 7.322 9.289 -0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.054 8.408 -1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.851 9.388 -2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.454 10.068 -2.175 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.613 8.910 0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.032 10.592 0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.814 10.253 1.525 1.00 0.00 H new ATOM 381 N ASN A 31 5.236 13.304 1.473 1.00 0.00 N ATOM 382 CA ASN A 31 5.227 14.397 2.439 1.00 0.00 C ATOM 383 C ASN A 31 5.953 15.618 1.884 1.00 0.00 C ATOM 384 O ASN A 31 7.191 15.691 2.039 1.00 0.00 O ATOM 385 CB ASN A 31 5.877 13.955 3.752 1.00 0.00 C ATOM 386 CG ASN A 31 5.126 14.467 4.966 1.00 0.00 C ATOM 387 OD1 ASN A 31 5.580 15.385 5.649 1.00 0.00 O ATOM 388 ND2 ASN A 31 3.971 13.873 5.240 1.00 0.00 N ATOM 389 OXT ASN A 31 5.279 16.490 1.298 1.00 0.00 O ATOM 0 H ASN A 31 4.311 13.022 1.148 1.00 0.00 H new ATOM 0 HA ASN A 31 4.189 14.669 2.631 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.919 12.866 3.786 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.905 14.315 3.785 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.421 14.174 6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.633 13.116 4.646 1.00 0.00 H new TER 396 ASN A 31