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 46:sc= 0.42 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -107:sc= -1.65 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 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 180:sc= -4.31! USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 29 ASN : amide:sc= -0.34 K(o=-0.34,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.0531 K(o=-0.053,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.827 -7.828 -15.771 1.00 0.00 N ATOM 2 CA GLY A 1 -11.634 -6.965 -15.550 1.00 0.00 C ATOM 3 C GLY A 1 -10.729 -7.499 -14.458 1.00 0.00 C ATOM 4 O GLY A 1 -9.710 -8.130 -14.741 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.415 -7.421 -16.527 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.519 -8.782 -16.048 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.382 -7.884 -14.893 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.070 -6.885 -16.479 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.960 -5.959 -15.288 1.00 0.00 H new ATOM 10 N SER A 2 -11.103 -7.247 -13.206 1.00 0.00 N ATOM 11 CA SER A 2 -10.323 -7.707 -12.062 1.00 0.00 C ATOM 12 C SER A 2 -8.848 -7.344 -12.213 1.00 0.00 C ATOM 13 O SER A 2 -8.054 -8.129 -12.730 1.00 0.00 O ATOM 14 CB SER A 2 -10.469 -9.220 -11.891 1.00 0.00 C ATOM 15 OG SER A 2 -10.422 -9.884 -13.142 1.00 0.00 O ATOM 0 H SER A 2 -11.944 -6.725 -12.958 1.00 0.00 H new ATOM 0 HA SER A 2 -10.710 -7.205 -11.175 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.673 -9.594 -11.247 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.413 -9.443 -11.393 1.00 0.00 H new ATOM 0 HG SER A 2 -9.677 -9.531 -13.672 1.00 0.00 H new ATOM 21 N GLN A 3 -8.488 -6.151 -11.751 1.00 0.00 N ATOM 22 CA GLN A 3 -7.112 -5.688 -11.827 1.00 0.00 C ATOM 23 C GLN A 3 -6.510 -5.570 -10.433 1.00 0.00 C ATOM 24 O GLN A 3 -6.402 -4.475 -9.881 1.00 0.00 O ATOM 25 CB GLN A 3 -7.036 -4.340 -12.547 1.00 0.00 C ATOM 26 CG GLN A 3 -5.758 -4.165 -13.336 1.00 0.00 C ATOM 27 CD GLN A 3 -5.149 -2.786 -13.173 1.00 0.00 C ATOM 28 OE1 GLN A 3 -4.315 -2.562 -12.297 1.00 0.00 O ATOM 29 NE2 GLN A 3 -5.565 -1.853 -14.021 1.00 0.00 N ATOM 0 H GLN A 3 -9.133 -5.488 -11.320 1.00 0.00 H new ATOM 0 HA GLN A 3 -6.538 -6.420 -12.395 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.888 -4.245 -13.220 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.117 -3.537 -11.814 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.035 -4.916 -13.018 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.961 -4.345 -14.392 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.259 -2.083 -14.732 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.191 -0.906 -13.961 1.00 0.00 H new ATOM 38 N ILE A 4 -6.115 -6.706 -9.871 1.00 0.00 N ATOM 39 CA ILE A 4 -5.518 -6.734 -8.543 1.00 0.00 C ATOM 40 C ILE A 4 -4.003 -6.834 -8.644 1.00 0.00 C ATOM 41 O ILE A 4 -3.467 -7.630 -9.415 1.00 0.00 O ATOM 42 CB ILE A 4 -6.049 -7.918 -7.709 1.00 0.00 C ATOM 43 CG1 ILE A 4 -7.572 -7.843 -7.576 1.00 0.00 C ATOM 44 CG2 ILE A 4 -5.406 -7.966 -6.328 1.00 0.00 C ATOM 45 CD1 ILE A 4 -8.039 -6.685 -6.723 1.00 0.00 C ATOM 0 H ILE A 4 -6.198 -7.620 -10.315 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.793 -5.805 -8.044 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.782 -8.834 -8.237 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.013 -7.756 -8.569 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.939 -8.775 -7.145 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.805 -8.813 -5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.327 -8.077 -6.433 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -5.626 -7.043 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.128 -6.689 -6.669 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.626 -6.783 -5.719 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.701 -5.748 -7.165 1.00 0.00 H new ATOM 57 N THR A 5 -3.328 -6.015 -7.861 1.00 0.00 N ATOM 58 CA THR A 5 -1.871 -5.985 -7.840 1.00 0.00 C ATOM 59 C THR A 5 -1.300 -7.362 -7.562 1.00 0.00 C ATOM 60 O THR A 5 -0.365 -7.815 -8.220 1.00 0.00 O ATOM 61 CB THR A 5 -1.385 -5.008 -6.774 1.00 0.00 C ATOM 62 OG1 THR A 5 -1.790 -5.436 -5.485 1.00 0.00 O ATOM 63 CG2 THR A 5 -1.897 -3.600 -6.972 1.00 0.00 C ATOM 0 H THR A 5 -3.768 -5.353 -7.222 1.00 0.00 H new ATOM 0 HA THR A 5 -1.527 -5.659 -8.821 1.00 0.00 H new ATOM 0 HB THR A 5 -0.299 -4.996 -6.866 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.510 -4.857 -5.159 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.513 -2.958 -6.179 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.561 -3.223 -7.938 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.987 -3.601 -6.942 1.00 0.00 H new ATOM 71 N GLY A 6 -1.871 -8.001 -6.567 1.00 0.00 N ATOM 72 CA GLY A 6 -1.424 -9.323 -6.170 1.00 0.00 C ATOM 73 C GLY A 6 -0.598 -9.274 -4.906 1.00 0.00 C ATOM 74 O GLY A 6 -0.944 -9.887 -3.896 1.00 0.00 O ATOM 0 H GLY A 6 -2.645 -7.630 -6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.288 -9.969 -6.016 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.835 -9.765 -6.973 1.00 0.00 H new ATOM 78 N THR A 7 0.493 -8.526 -4.968 1.00 0.00 N ATOM 79 CA THR A 7 1.386 -8.365 -3.834 1.00 0.00 C ATOM 80 C THR A 7 0.872 -7.275 -2.899 1.00 0.00 C ATOM 81 O THR A 7 0.874 -7.436 -1.679 1.00 0.00 O ATOM 82 CB THR A 7 2.788 -8.008 -4.320 1.00 0.00 C ATOM 83 OG1 THR A 7 3.258 -8.965 -5.256 1.00 0.00 O ATOM 84 CG2 THR A 7 3.800 -7.915 -3.202 1.00 0.00 C ATOM 0 H THR A 7 0.782 -8.016 -5.803 1.00 0.00 H new ATOM 0 HA THR A 7 1.423 -9.307 -3.287 1.00 0.00 H new ATOM 0 HB THR A 7 2.692 -7.026 -4.782 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.157 -8.716 -5.555 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.776 -7.658 -3.615 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.491 -7.145 -2.495 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.864 -8.874 -2.689 1.00 0.00 H new ATOM 92 N CYS A 8 0.456 -6.155 -3.482 1.00 0.00 N ATOM 93 CA CYS A 8 -0.033 -5.033 -2.699 1.00 0.00 C ATOM 94 C CYS A 8 -1.419 -5.325 -2.161 1.00 0.00 C ATOM 95 O CYS A 8 -2.308 -5.725 -2.912 1.00 0.00 O ATOM 96 CB CYS A 8 -0.106 -3.766 -3.539 1.00 0.00 C ATOM 97 SG CYS A 8 1.405 -3.397 -4.492 1.00 0.00 S ATOM 0 H CYS A 8 0.449 -6.003 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 8 0.667 -4.885 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.944 -3.853 -4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.321 -2.923 -2.883 1.00 0.00 H new ATOM 102 N PRO A 9 -1.643 -5.109 -0.857 1.00 0.00 N ATOM 103 CA PRO A 9 -2.947 -5.338 -0.264 1.00 0.00 C ATOM 104 C PRO A 9 -4.002 -4.516 -0.979 1.00 0.00 C ATOM 105 O PRO A 9 -3.772 -3.364 -1.338 1.00 0.00 O ATOM 106 CB PRO A 9 -2.786 -4.876 1.184 1.00 0.00 C ATOM 107 CG PRO A 9 -1.324 -4.915 1.439 1.00 0.00 C ATOM 108 CD PRO A 9 -0.668 -4.608 0.127 1.00 0.00 C ATOM 0 HA PRO A 9 -3.267 -6.378 -0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.185 -3.871 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.324 -5.531 1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.041 -4.185 2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.018 -5.894 1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.486 -3.540 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.296 -5.108 0.031 1.00 0.00 H new ATOM 116 N SER A 10 -5.151 -5.118 -1.190 1.00 0.00 N ATOM 117 CA SER A 10 -6.261 -4.459 -1.871 1.00 0.00 C ATOM 118 C SER A 10 -6.499 -3.060 -1.314 1.00 0.00 C ATOM 119 O SER A 10 -6.896 -2.137 -2.034 1.00 0.00 O ATOM 120 CB SER A 10 -7.534 -5.297 -1.744 1.00 0.00 C ATOM 121 OG SER A 10 -7.694 -5.789 -0.424 1.00 0.00 O ATOM 0 H SER A 10 -5.350 -6.075 -0.898 1.00 0.00 H new ATOM 0 HA SER A 10 -5.998 -4.365 -2.925 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.399 -4.693 -2.017 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.494 -6.132 -2.444 1.00 0.00 H new ATOM 0 HG SER A 10 -8.516 -6.320 -0.370 1.00 0.00 H new ATOM 127 N VAL A 11 -6.249 -2.914 -0.025 1.00 0.00 N ATOM 128 CA VAL A 11 -6.430 -1.635 0.642 1.00 0.00 C ATOM 129 C VAL A 11 -5.574 -0.570 -0.017 1.00 0.00 C ATOM 130 O VAL A 11 -5.915 0.612 0.004 1.00 0.00 O ATOM 131 CB VAL A 11 -6.092 -1.684 2.149 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.228 -2.320 2.936 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.775 -2.408 2.418 1.00 0.00 C ATOM 0 H VAL A 11 -5.920 -3.665 0.582 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.488 -1.391 0.546 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.969 -0.655 2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.968 -2.344 3.994 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.138 -1.735 2.799 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.393 -3.337 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.578 -2.418 3.490 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.841 -3.432 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.964 -1.891 1.905 1.00 0.00 H new ATOM 143 N CYS A 12 -4.469 -0.991 -0.616 1.00 0.00 N ATOM 144 CA CYS A 12 -3.591 -0.066 -1.292 1.00 0.00 C ATOM 145 C CYS A 12 -4.237 0.429 -2.574 1.00 0.00 C ATOM 146 O CYS A 12 -3.926 1.518 -3.056 1.00 0.00 O ATOM 147 CB CYS A 12 -2.249 -0.728 -1.583 1.00 0.00 C ATOM 148 SG CYS A 12 -1.157 -0.828 -0.135 1.00 0.00 S ATOM 0 H CYS A 12 -4.166 -1.965 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.415 0.792 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.425 -1.734 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.742 -0.172 -2.372 1.00 0.00 H new ATOM 153 N SER A 13 -5.176 -0.352 -3.099 1.00 0.00 N ATOM 154 CA SER A 13 -5.894 0.052 -4.289 1.00 0.00 C ATOM 155 C SER A 13 -6.788 1.213 -3.901 1.00 0.00 C ATOM 156 O SER A 13 -6.983 2.159 -4.666 1.00 0.00 O ATOM 157 CB SER A 13 -6.725 -1.105 -4.847 1.00 0.00 C ATOM 158 OG SER A 13 -6.826 -1.026 -6.258 1.00 0.00 O ATOM 0 H SER A 13 -5.451 -1.258 -2.719 1.00 0.00 H new ATOM 0 HA SER A 13 -5.195 0.348 -5.072 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.269 -2.054 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.722 -1.087 -4.406 1.00 0.00 H new ATOM 0 HG SER A 13 -7.360 -1.777 -6.590 1.00 0.00 H new ATOM 164 N GLY A 14 -7.301 1.142 -2.673 1.00 0.00 N ATOM 165 CA GLY A 14 -8.135 2.202 -2.160 1.00 0.00 C ATOM 166 C GLY A 14 -7.369 3.167 -1.269 1.00 0.00 C ATOM 167 O GLY A 14 -6.935 4.223 -1.729 1.00 0.00 O ATOM 0 H GLY A 14 -7.150 0.366 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.572 2.752 -2.994 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.961 1.769 -1.596 1.00 0.00 H new ATOM 171 N ASP A 15 -7.202 2.813 0.009 1.00 0.00 N ATOM 172 CA ASP A 15 -6.488 3.664 0.943 1.00 0.00 C ATOM 173 C ASP A 15 -4.986 3.522 0.825 1.00 0.00 C ATOM 174 O ASP A 15 -4.406 2.501 1.193 1.00 0.00 O ATOM 175 CB ASP A 15 -6.905 3.396 2.364 1.00 0.00 C ATOM 176 CG ASP A 15 -8.405 3.234 2.522 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.155 3.888 1.767 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.829 2.455 3.402 1.00 0.00 O ATOM 0 H ASP A 15 -7.553 1.944 0.412 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.754 4.687 0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.408 2.493 2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.565 4.216 2.997 1.00 0.00 H new ATOM 183 N CYS A 16 -4.375 4.561 0.331 1.00 0.00 N ATOM 184 CA CYS A 16 -2.928 4.609 0.168 1.00 0.00 C ATOM 185 C CYS A 16 -2.224 4.998 1.463 1.00 0.00 C ATOM 186 O CYS A 16 -1.375 5.891 1.468 1.00 0.00 O ATOM 187 CB CYS A 16 -2.580 5.573 -0.962 1.00 0.00 C ATOM 188 SG CYS A 16 -0.838 5.549 -1.512 1.00 0.00 S ATOM 0 H CYS A 16 -4.857 5.407 0.026 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.574 3.611 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.216 5.346 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.827 6.585 -0.641 1.00 0.00 H new ATOM 193 N TYR A 17 -2.576 4.341 2.561 1.00 0.00 N ATOM 194 CA TYR A 17 -1.957 4.663 3.843 1.00 0.00 C ATOM 195 C TYR A 17 -0.491 4.223 3.890 1.00 0.00 C ATOM 196 O TYR A 17 -0.059 3.356 3.130 1.00 0.00 O ATOM 197 CB TYR A 17 -2.698 4.083 5.067 1.00 0.00 C ATOM 198 CG TYR A 17 -3.684 2.955 4.849 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.323 1.802 4.167 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.967 3.014 5.397 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.193 0.758 4.031 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.852 1.965 5.254 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.460 0.837 4.573 1.00 0.00 C ATOM 204 OH TYR A 17 -6.332 -0.217 4.443 1.00 0.00 O ATOM 0 H TYR A 17 -3.272 3.596 2.593 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.022 5.749 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.946 3.733 5.774 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.233 4.902 5.549 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.336 1.729 3.736 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.272 3.895 5.942 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.889 -0.131 3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.845 2.030 5.674 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.179 0.003 4.883 1.00 0.00 H new ATOM 214 N PRO A 18 0.290 4.850 4.793 1.00 0.00 N ATOM 215 CA PRO A 18 1.721 4.576 4.974 1.00 0.00 C ATOM 216 C PRO A 18 2.099 3.096 4.933 1.00 0.00 C ATOM 217 O PRO A 18 3.268 2.767 4.731 1.00 0.00 O ATOM 218 CB PRO A 18 2.002 5.137 6.364 1.00 0.00 C ATOM 219 CG PRO A 18 1.041 6.261 6.527 1.00 0.00 C ATOM 220 CD PRO A 18 -0.175 5.912 5.707 1.00 0.00 C ATOM 0 HA PRO A 18 2.300 5.017 4.163 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.856 4.378 7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.032 5.483 6.449 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.776 6.395 7.576 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.481 7.199 6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.993 5.563 6.338 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.544 6.777 5.156 1.00 0.00 H new ATOM 228 N GLU A 19 1.137 2.202 5.137 1.00 0.00 N ATOM 229 CA GLU A 19 1.452 0.767 5.128 1.00 0.00 C ATOM 230 C GLU A 19 1.798 0.300 3.719 1.00 0.00 C ATOM 231 O GLU A 19 2.506 -0.691 3.538 1.00 0.00 O ATOM 232 CB GLU A 19 0.294 -0.079 5.688 1.00 0.00 C ATOM 233 CG GLU A 19 0.537 -0.574 7.104 1.00 0.00 C ATOM 234 CD GLU A 19 0.917 -2.041 7.152 1.00 0.00 C ATOM 235 OE1 GLU A 19 2.126 -2.344 7.080 1.00 0.00 O ATOM 236 OE2 GLU A 19 0.005 -2.888 7.258 1.00 0.00 O ATOM 0 H GLU A 19 0.157 2.430 5.307 1.00 0.00 H new ATOM 0 HA GLU A 19 2.317 0.626 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.621 0.514 5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.131 -0.936 5.035 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.330 0.018 7.561 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.362 -0.416 7.700 1.00 0.00 H new ATOM 243 N CYS A 20 1.283 1.011 2.729 1.00 0.00 N ATOM 244 CA CYS A 20 1.520 0.671 1.339 1.00 0.00 C ATOM 245 C CYS A 20 2.978 0.884 0.951 1.00 0.00 C ATOM 246 O CYS A 20 3.516 1.981 1.099 1.00 0.00 O ATOM 247 CB CYS A 20 0.624 1.528 0.456 1.00 0.00 C ATOM 248 SG CYS A 20 -1.132 1.078 0.554 1.00 0.00 S ATOM 0 H CYS A 20 0.694 1.833 2.866 1.00 0.00 H new ATOM 0 HA CYS A 20 1.289 -0.385 1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.739 2.574 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.956 1.441 -0.578 1.00 0.00 H new ATOM 253 N PRO A 21 3.637 -0.165 0.428 1.00 0.00 N ATOM 254 CA PRO A 21 5.027 -0.071 0.004 1.00 0.00 C ATOM 255 C PRO A 21 5.178 0.778 -1.256 1.00 0.00 C ATOM 256 O PRO A 21 4.192 1.225 -1.842 1.00 0.00 O ATOM 257 CB PRO A 21 5.442 -1.521 -0.253 1.00 0.00 C ATOM 258 CG PRO A 21 4.176 -2.274 -0.472 1.00 0.00 C ATOM 259 CD PRO A 21 3.071 -1.508 0.211 1.00 0.00 C ATOM 0 HA PRO A 21 5.651 0.416 0.753 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.095 -1.592 -1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.995 -1.925 0.595 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.970 -2.377 -1.537 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.253 -3.282 -0.064 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.175 -1.466 -0.408 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.786 -1.976 1.153 1.00 0.00 H new ATOM 267 N PRO A 22 6.425 1.016 -1.671 1.00 0.00 N ATOM 268 CA PRO A 22 6.744 1.821 -2.851 1.00 0.00 C ATOM 269 C PRO A 22 6.130 1.290 -4.145 1.00 0.00 C ATOM 270 O PRO A 22 6.374 0.156 -4.555 1.00 0.00 O ATOM 271 CB PRO A 22 8.280 1.763 -2.929 1.00 0.00 C ATOM 272 CG PRO A 22 8.717 1.390 -1.558 1.00 0.00 C ATOM 273 CD PRO A 22 7.629 0.519 -1.011 1.00 0.00 C ATOM 0 HA PRO A 22 6.337 2.827 -2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.611 1.028 -3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.697 2.724 -3.229 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.669 0.860 -1.581 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.860 2.275 -0.938 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.805 -0.532 -1.238 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.555 0.603 0.073 1.00 0.00 H new ATOM 281 N GLY A 23 5.378 2.163 -4.800 1.00 0.00 N ATOM 282 CA GLY A 23 4.764 1.856 -6.078 1.00 0.00 C ATOM 283 C GLY A 23 3.483 1.056 -6.009 1.00 0.00 C ATOM 284 O GLY A 23 2.972 0.630 -7.045 1.00 0.00 O ATOM 0 H GLY A 23 5.178 3.103 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.560 2.792 -6.597 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.483 1.306 -6.684 1.00 0.00 H new ATOM 288 N CYS A 24 2.931 0.868 -4.818 1.00 0.00 N ATOM 289 CA CYS A 24 1.682 0.139 -4.705 1.00 0.00 C ATOM 290 C CYS A 24 0.504 1.074 -4.909 1.00 0.00 C ATOM 291 O CYS A 24 -0.550 0.666 -5.396 1.00 0.00 O ATOM 292 CB CYS A 24 1.562 -0.580 -3.364 1.00 0.00 C ATOM 293 SG CYS A 24 2.469 -2.155 -3.290 1.00 0.00 S ATOM 0 H CYS A 24 3.320 1.203 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 24 1.675 -0.621 -5.487 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.930 0.077 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.509 -0.768 -3.156 1.00 0.00 H new ATOM 298 N CYS A 25 0.671 2.317 -4.476 1.00 0.00 N ATOM 299 CA CYS A 25 -0.370 3.281 -4.545 1.00 0.00 C ATOM 300 C CYS A 25 0.166 4.710 -4.614 1.00 0.00 C ATOM 301 O CYS A 25 1.248 5.009 -4.106 1.00 0.00 O ATOM 302 CB CYS A 25 -1.190 3.081 -3.311 1.00 0.00 C ATOM 303 SG CYS A 25 -0.386 3.581 -1.745 1.00 0.00 S ATOM 0 H CYS A 25 1.540 2.665 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.957 3.146 -5.454 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.119 3.641 -3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.459 2.027 -3.241 1.00 0.00 H new ATOM 308 N GLY A 26 -0.607 5.582 -5.248 1.00 0.00 N ATOM 309 CA GLY A 26 -0.226 6.964 -5.389 1.00 0.00 C ATOM 310 C GLY A 26 -1.174 7.718 -6.298 1.00 0.00 C ATOM 311 O GLY A 26 -0.922 7.852 -7.496 1.00 0.00 O ATOM 0 H GLY A 26 -1.504 5.346 -5.672 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.209 7.438 -4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.786 7.023 -5.790 1.00 0.00 H new ATOM 315 N GLN A 27 -2.272 8.206 -5.730 1.00 0.00 N ATOM 316 CA GLN A 27 -3.267 8.945 -6.497 1.00 0.00 C ATOM 317 C GLN A 27 -3.553 10.298 -5.858 1.00 0.00 C ATOM 318 O GLN A 27 -4.530 10.457 -5.127 1.00 0.00 O ATOM 319 CB GLN A 27 -4.567 8.140 -6.609 1.00 0.00 C ATOM 320 CG GLN A 27 -4.541 7.088 -7.704 1.00 0.00 C ATOM 321 CD GLN A 27 -5.837 6.305 -7.790 1.00 0.00 C ATOM 322 OE1 GLN A 27 -6.431 5.954 -6.770 1.00 0.00 O ATOM 323 NE2 GLN A 27 -6.283 6.028 -9.009 1.00 0.00 N ATOM 0 H GLN A 27 -2.495 8.103 -4.740 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.863 9.110 -7.496 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.766 7.653 -5.654 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.394 8.826 -6.796 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.348 7.571 -8.662 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.716 6.399 -7.522 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.758 6.339 -9.827 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.150 5.505 -9.128 1.00 0.00 H new ATOM 332 N VAL A 28 -2.695 11.272 -6.139 1.00 0.00 N ATOM 333 CA VAL A 28 -2.855 12.607 -5.593 1.00 0.00 C ATOM 334 C VAL A 28 -3.645 13.502 -6.545 1.00 0.00 C ATOM 335 O VAL A 28 -3.362 13.560 -7.742 1.00 0.00 O ATOM 336 CB VAL A 28 -1.491 13.257 -5.285 1.00 0.00 C ATOM 337 CG1 VAL A 28 -0.737 12.452 -4.236 1.00 0.00 C ATOM 338 CG2 VAL A 28 -0.650 13.420 -6.546 1.00 0.00 C ATOM 0 H VAL A 28 -1.881 11.158 -6.743 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.411 12.505 -4.661 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.683 14.253 -4.886 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.223 12.927 -4.033 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.323 12.411 -3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.570 11.440 -4.605 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.304 13.881 -6.290 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.472 12.442 -6.993 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.180 14.053 -7.257 1.00 0.00 H new ATOM 348 N ASN A 29 -4.641 14.195 -6.005 1.00 0.00 N ATOM 349 CA ASN A 29 -5.477 15.083 -6.802 1.00 0.00 C ATOM 350 C ASN A 29 -6.126 16.148 -5.924 1.00 0.00 C ATOM 351 O ASN A 29 -6.262 15.969 -4.714 1.00 0.00 O ATOM 352 CB ASN A 29 -6.553 14.283 -7.540 1.00 0.00 C ATOM 353 CG ASN A 29 -6.694 14.703 -8.991 1.00 0.00 C ATOM 354 OD1 ASN A 29 -5.849 15.423 -9.525 1.00 0.00 O ATOM 355 ND2 ASN A 29 -7.764 14.254 -9.637 1.00 0.00 N ATOM 0 H ASN A 29 -4.889 14.158 -5.016 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.842 15.580 -7.535 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.308 13.222 -7.494 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.509 14.412 -7.033 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.911 14.503 -10.615 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.439 13.660 -9.155 1.00 0.00 H new ATOM 362 N LEU A 30 -6.524 17.257 -6.540 1.00 0.00 N ATOM 363 CA LEU A 30 -7.155 18.349 -5.809 1.00 0.00 C ATOM 364 C LEU A 30 -7.914 19.273 -6.758 1.00 0.00 C ATOM 365 O LEU A 30 -7.610 20.462 -6.860 1.00 0.00 O ATOM 366 CB LEU A 30 -6.102 19.143 -5.034 1.00 0.00 C ATOM 367 CG LEU A 30 -6.659 20.097 -3.975 1.00 0.00 C ATOM 368 CD1 LEU A 30 -6.445 19.532 -2.580 1.00 0.00 C ATOM 369 CD2 LEU A 30 -6.015 21.470 -4.100 1.00 0.00 C ATOM 0 H LEU A 30 -6.421 17.422 -7.541 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.868 17.920 -5.105 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.425 18.441 -4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.508 19.719 -5.744 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.731 20.204 -4.141 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.848 20.225 -1.841 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.955 18.573 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.378 19.393 -2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.424 22.134 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.937 21.380 -3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.222 21.880 -5.088 1.00 0.00 H new ATOM 381 N ASN A 31 -8.903 18.718 -7.452 1.00 0.00 N ATOM 382 CA ASN A 31 -9.706 19.493 -8.391 1.00 0.00 C ATOM 383 C ASN A 31 -10.823 18.641 -8.984 1.00 0.00 C ATOM 384 O ASN A 31 -10.585 17.996 -10.027 1.00 0.00 O ATOM 385 CB ASN A 31 -8.823 20.048 -9.511 1.00 0.00 C ATOM 386 CG ASN A 31 -9.517 21.133 -10.310 1.00 0.00 C ATOM 387 OD1 ASN A 31 -10.521 20.882 -10.977 1.00 0.00 O ATOM 388 ND2 ASN A 31 -8.984 22.347 -10.246 1.00 0.00 N ATOM 389 OXT ASN A 31 -11.927 18.626 -8.400 1.00 0.00 O ATOM 0 H ASN A 31 -9.167 17.735 -7.382 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.157 20.323 -7.847 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.905 20.448 -9.081 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.535 19.236 -10.179 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.408 23.118 -10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.151 22.509 -9.680 1.00 0.00 H new TER 396 ASN A 31