USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0704 (180deg=-0.0704) USER MOD Single : A 8 THR OG1 : rot 37:sc= 0.133 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 99:sc= 0.875 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 33:sc= 0.0553 USER MOD Single : A 29 ASN : amide:sc= -0.758 X(o=-0.76,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.590 8.073 1.285 1.00 0.00 N ATOM 2 CA GLY A 1 2.597 8.897 0.632 1.00 0.00 C ATOM 3 C GLY A 1 2.580 8.719 -0.877 1.00 0.00 C ATOM 4 O GLY A 1 1.546 8.911 -1.514 1.00 0.00 O ATOM 0 H2 GLY A 1 3.556 8.236 2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.612 8.656 1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.789 9.944 0.867 1.00 0.00 H new ATOM 8 N VAL A 2 3.721 8.358 -1.457 1.00 0.00 N ATOM 9 CA VAL A 2 3.811 8.170 -2.901 1.00 0.00 C ATOM 10 C VAL A 2 3.268 6.796 -3.303 1.00 0.00 C ATOM 11 O VAL A 2 3.745 5.763 -2.835 1.00 0.00 O ATOM 12 CB VAL A 2 5.261 8.322 -3.398 1.00 0.00 C ATOM 13 CG1 VAL A 2 5.293 8.530 -4.903 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.963 9.466 -2.682 1.00 0.00 C ATOM 0 H VAL A 2 4.591 8.191 -0.952 1.00 0.00 H new ATOM 0 HA VAL A 2 3.204 8.945 -3.369 1.00 0.00 H new ATOM 0 HB VAL A 2 5.796 7.401 -3.168 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.326 8.635 -5.234 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.839 7.672 -5.399 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.737 9.432 -5.158 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.985 9.553 -3.050 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.428 10.397 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.979 9.269 -1.610 1.00 0.00 H new ATOM 24 N PRO A 3 2.244 6.760 -4.164 1.00 0.00 N ATOM 25 CA PRO A 3 1.623 5.509 -4.602 1.00 0.00 C ATOM 26 C PRO A 3 2.391 4.779 -5.703 1.00 0.00 C ATOM 27 O PRO A 3 1.817 4.403 -6.723 1.00 0.00 O ATOM 28 CB PRO A 3 0.258 5.969 -5.111 1.00 0.00 C ATOM 29 CG PRO A 3 0.489 7.354 -5.613 1.00 0.00 C ATOM 30 CD PRO A 3 1.585 7.940 -4.759 1.00 0.00 C ATOM 0 HA PRO A 3 1.587 4.781 -3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.110 5.317 -5.903 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.487 5.955 -4.315 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.779 7.343 -6.664 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.421 7.950 -5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.283 8.529 -5.354 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.183 8.602 -3.992 1.00 0.00 H new ATOM 38 N ILE A 4 3.677 4.550 -5.484 1.00 0.00 N ATOM 39 CA ILE A 4 4.487 3.831 -6.473 1.00 0.00 C ATOM 40 C ILE A 4 4.500 2.334 -6.177 1.00 0.00 C ATOM 41 O ILE A 4 5.291 1.585 -6.744 1.00 0.00 O ATOM 42 CB ILE A 4 5.950 4.338 -6.571 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.750 4.056 -5.283 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.979 5.820 -6.915 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.452 4.991 -4.132 1.00 0.00 C ATOM 0 H ILE A 4 4.181 4.843 -4.647 1.00 0.00 H new ATOM 0 HA ILE A 4 4.011 4.027 -7.434 1.00 0.00 H new ATOM 0 HB ILE A 4 6.434 3.783 -7.374 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.548 3.034 -4.963 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.814 4.114 -5.513 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.013 6.158 -6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.484 5.981 -7.873 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.461 6.384 -6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.061 4.715 -3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.682 6.015 -4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.397 4.918 -3.868 1.00 0.00 H new ATOM 57 N CYS A 5 3.617 1.909 -5.286 1.00 0.00 N ATOM 58 CA CYS A 5 3.525 0.506 -4.912 1.00 0.00 C ATOM 59 C CYS A 5 2.564 -0.224 -5.843 1.00 0.00 C ATOM 60 O CYS A 5 2.782 -1.380 -6.195 1.00 0.00 O ATOM 61 CB CYS A 5 3.047 0.382 -3.464 1.00 0.00 C ATOM 62 SG CYS A 5 3.753 1.636 -2.342 1.00 0.00 S ATOM 0 H CYS A 5 2.953 2.517 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 5 4.512 0.052 -5.000 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.960 0.460 -3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.302 -0.610 -3.091 1.00 0.00 H new ATOM 67 N GLY A 6 1.497 0.468 -6.237 1.00 0.00 N ATOM 68 CA GLY A 6 0.508 -0.119 -7.123 1.00 0.00 C ATOM 69 C GLY A 6 -0.248 -1.254 -6.463 1.00 0.00 C ATOM 70 O GLY A 6 -0.644 -2.215 -7.119 1.00 0.00 O ATOM 0 H GLY A 6 1.300 1.429 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.197 0.650 -7.439 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.001 -0.488 -8.022 1.00 0.00 H new ATOM 74 N GLU A 7 -0.450 -1.135 -5.159 1.00 0.00 N ATOM 75 CA GLU A 7 -1.155 -2.146 -4.398 1.00 0.00 C ATOM 76 C GLU A 7 -2.375 -1.568 -3.711 1.00 0.00 C ATOM 77 O GLU A 7 -2.350 -0.435 -3.230 1.00 0.00 O ATOM 78 CB GLU A 7 -0.260 -2.750 -3.319 1.00 0.00 C ATOM 79 CG GLU A 7 0.810 -3.692 -3.824 1.00 0.00 C ATOM 80 CD GLU A 7 1.527 -4.370 -2.678 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.192 -3.667 -1.887 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.406 -5.599 -2.541 1.00 0.00 O ATOM 0 H GLU A 7 -0.131 -0.340 -4.606 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.455 -2.914 -5.111 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.221 -1.939 -2.772 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.887 -3.286 -2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.360 -4.445 -4.471 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.528 -3.140 -4.430 1.00 0.00 H new ATOM 89 N THR A 8 -3.417 -2.367 -3.623 1.00 0.00 N ATOM 90 CA THR A 8 -4.621 -1.972 -2.940 1.00 0.00 C ATOM 91 C THR A 8 -4.680 -2.712 -1.615 1.00 0.00 C ATOM 92 O THR A 8 -4.564 -3.937 -1.581 1.00 0.00 O ATOM 93 CB THR A 8 -5.870 -2.296 -3.761 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.784 -3.633 -4.273 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.046 -1.310 -4.907 1.00 0.00 C ATOM 0 H THR A 8 -3.449 -3.305 -4.023 1.00 0.00 H new ATOM 0 HA THR A 8 -4.600 -0.893 -2.786 1.00 0.00 H new ATOM 0 HB THR A 8 -6.738 -2.213 -3.107 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.364 -4.213 -3.604 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.942 -1.566 -5.473 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.145 -0.301 -4.507 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.177 -1.356 -5.563 1.00 0.00 H new ATOM 103 N CYS A 9 -4.849 -1.987 -0.531 1.00 0.00 N ATOM 104 CA CYS A 9 -4.899 -2.613 0.773 1.00 0.00 C ATOM 105 C CYS A 9 -6.317 -2.631 1.317 1.00 0.00 C ATOM 106 O CYS A 9 -6.580 -2.170 2.424 1.00 0.00 O ATOM 107 CB CYS A 9 -3.930 -1.943 1.755 1.00 0.00 C ATOM 108 SG CYS A 9 -4.298 -0.204 2.156 1.00 0.00 S ATOM 0 H CYS A 9 -4.953 -0.972 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.577 -3.648 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.923 -2.518 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.924 -1.997 1.339 1.00 0.00 H new ATOM 113 N THR A 10 -7.228 -3.187 0.531 1.00 0.00 N ATOM 114 CA THR A 10 -8.622 -3.290 0.923 1.00 0.00 C ATOM 115 C THR A 10 -8.760 -4.045 2.243 1.00 0.00 C ATOM 116 O THR A 10 -9.566 -3.684 3.097 1.00 0.00 O ATOM 117 CB THR A 10 -9.440 -4.001 -0.168 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.696 -5.120 -0.673 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.772 -3.048 -1.306 1.00 0.00 C ATOM 0 H THR A 10 -7.022 -3.576 -0.389 1.00 0.00 H new ATOM 0 HA THR A 10 -9.008 -2.279 1.054 1.00 0.00 H new ATOM 0 HB THR A 10 -10.375 -4.349 0.271 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.218 -5.574 -1.367 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.351 -3.575 -2.065 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.355 -2.211 -0.921 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.849 -2.674 -1.749 1.00 0.00 H new ATOM 127 N LEU A 11 -7.949 -5.086 2.400 1.00 0.00 N ATOM 128 CA LEU A 11 -7.958 -5.891 3.613 1.00 0.00 C ATOM 129 C LEU A 11 -6.881 -5.421 4.591 1.00 0.00 C ATOM 130 O LEU A 11 -6.490 -6.158 5.494 1.00 0.00 O ATOM 131 CB LEU A 11 -7.741 -7.368 3.268 1.00 0.00 C ATOM 132 CG LEU A 11 -8.795 -7.984 2.345 1.00 0.00 C ATOM 133 CD1 LEU A 11 -8.436 -9.426 2.017 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.174 -7.910 2.982 1.00 0.00 C ATOM 0 H LEU A 11 -7.275 -5.392 1.698 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.931 -5.773 4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.763 -7.475 2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.714 -7.941 4.195 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.816 -7.413 1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.195 -9.850 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.467 -9.455 1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.388 -10.007 2.938 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.909 -8.353 2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.169 -8.456 3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.434 -6.868 3.168 1.00 0.00 H new ATOM 146 N GLY A 12 -6.417 -4.186 4.409 1.00 0.00 N ATOM 147 CA GLY A 12 -5.402 -3.627 5.286 1.00 0.00 C ATOM 148 C GLY A 12 -4.085 -4.378 5.225 1.00 0.00 C ATOM 149 O GLY A 12 -3.538 -4.764 6.257 1.00 0.00 O ATOM 0 H GLY A 12 -6.728 -3.560 3.666 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.232 -2.584 5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.771 -3.636 6.311 1.00 0.00 H new ATOM 153 N THR A 13 -3.571 -4.589 4.021 1.00 0.00 N ATOM 154 CA THR A 13 -2.314 -5.303 3.856 1.00 0.00 C ATOM 155 C THR A 13 -1.626 -4.923 2.542 1.00 0.00 C ATOM 156 O THR A 13 -2.288 -4.649 1.538 1.00 0.00 O ATOM 157 CB THR A 13 -2.534 -6.836 3.924 1.00 0.00 C ATOM 158 OG1 THR A 13 -1.276 -7.521 3.917 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.390 -7.327 2.763 1.00 0.00 C ATOM 0 H THR A 13 -4.002 -4.278 3.150 1.00 0.00 H new ATOM 0 HA THR A 13 -1.661 -5.010 4.678 1.00 0.00 H new ATOM 0 HB THR A 13 -3.060 -7.052 4.854 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.430 -8.488 3.962 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.525 -8.406 2.841 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.363 -6.837 2.795 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.896 -7.090 1.821 1.00 0.00 H new ATOM 167 N CYS A 14 -0.298 -4.904 2.572 1.00 0.00 N ATOM 168 CA CYS A 14 0.521 -4.563 1.411 1.00 0.00 C ATOM 169 C CYS A 14 1.738 -5.474 1.383 1.00 0.00 C ATOM 170 O CYS A 14 2.320 -5.766 2.431 1.00 0.00 O ATOM 171 CB CYS A 14 0.978 -3.102 1.476 1.00 0.00 C ATOM 172 SG CYS A 14 -0.352 -1.901 1.830 1.00 0.00 S ATOM 0 H CYS A 14 0.245 -5.126 3.406 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.073 -4.697 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.746 -3.010 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.443 -2.839 0.526 1.00 0.00 H new ATOM 177 N TYR A 15 2.115 -5.931 0.201 1.00 0.00 N ATOM 178 CA TYR A 15 3.255 -6.814 0.061 1.00 0.00 C ATOM 179 C TYR A 15 4.530 -6.006 -0.116 1.00 0.00 C ATOM 180 O TYR A 15 5.621 -6.466 0.230 1.00 0.00 O ATOM 181 CB TYR A 15 3.065 -7.767 -1.119 1.00 0.00 C ATOM 182 CG TYR A 15 1.934 -8.762 -0.944 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.619 -8.338 -0.777 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.181 -10.129 -0.956 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.410 -9.244 -0.623 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.156 -11.042 -0.804 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.137 -10.595 -0.637 1.00 0.00 C ATOM 188 OH TYR A 15 -1.162 -11.501 -0.485 1.00 0.00 O ATOM 0 H TYR A 15 1.646 -5.703 -0.676 1.00 0.00 H new ATOM 0 HA TYR A 15 3.338 -7.409 0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.880 -7.180 -2.019 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.993 -8.315 -1.281 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.400 -7.280 -0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.193 -10.484 -1.087 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.424 -8.896 -0.492 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.367 -12.101 -0.816 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.801 -12.412 -0.519 1.00 0.00 H new ATOM 198 N THR A 16 4.396 -4.802 -0.655 1.00 0.00 N ATOM 199 CA THR A 16 5.553 -3.945 -0.868 1.00 0.00 C ATOM 200 C THR A 16 6.047 -3.368 0.458 1.00 0.00 C ATOM 201 O THR A 16 5.419 -2.474 1.042 1.00 0.00 O ATOM 202 CB THR A 16 5.246 -2.796 -1.846 1.00 0.00 C ATOM 203 OG1 THR A 16 4.541 -3.303 -2.985 1.00 0.00 O ATOM 204 CG2 THR A 16 6.530 -2.123 -2.309 1.00 0.00 C ATOM 0 H THR A 16 3.506 -4.400 -0.950 1.00 0.00 H new ATOM 0 HA THR A 16 6.333 -4.567 -1.308 1.00 0.00 H new ATOM 0 HB THR A 16 4.631 -2.061 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.581 -3.142 -2.874 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.289 -1.315 -2.999 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.060 -1.718 -1.447 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.162 -2.854 -2.813 1.00 0.00 H new ATOM 212 N ALA A 17 7.173 -3.892 0.930 1.00 0.00 N ATOM 213 CA ALA A 17 7.762 -3.447 2.182 1.00 0.00 C ATOM 214 C ALA A 17 8.088 -1.961 2.127 1.00 0.00 C ATOM 215 O ALA A 17 8.804 -1.501 1.238 1.00 0.00 O ATOM 216 CB ALA A 17 9.010 -4.257 2.498 1.00 0.00 C ATOM 0 H ALA A 17 7.697 -4.630 0.459 1.00 0.00 H new ATOM 0 HA ALA A 17 7.035 -3.606 2.979 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.439 -3.912 3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.747 -5.311 2.584 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.739 -4.129 1.698 1.00 0.00 H new ATOM 222 N GLY A 18 7.548 -1.214 3.075 1.00 0.00 N ATOM 223 CA GLY A 18 7.782 0.208 3.108 1.00 0.00 C ATOM 224 C GLY A 18 6.547 0.997 2.734 1.00 0.00 C ATOM 225 O GLY A 18 6.462 2.195 3.013 1.00 0.00 O ATOM 0 H GLY A 18 6.951 -1.570 3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.108 0.498 4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.592 0.458 2.423 1.00 0.00 H new ATOM 229 N CYS A 19 5.587 0.337 2.102 1.00 0.00 N ATOM 230 CA CYS A 19 4.361 1.004 1.698 1.00 0.00 C ATOM 231 C CYS A 19 3.329 0.957 2.817 1.00 0.00 C ATOM 232 O CYS A 19 3.056 -0.099 3.386 1.00 0.00 O ATOM 233 CB CYS A 19 3.795 0.369 0.426 1.00 0.00 C ATOM 234 SG CYS A 19 4.872 0.561 -1.032 1.00 0.00 S ATOM 0 H CYS A 19 5.634 -0.653 1.860 1.00 0.00 H new ATOM 0 HA CYS A 19 4.596 2.048 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.627 -0.693 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.824 0.814 0.210 1.00 0.00 H new ATOM 239 N SER A 20 2.766 2.113 3.124 1.00 0.00 N ATOM 240 CA SER A 20 1.762 2.234 4.163 1.00 0.00 C ATOM 241 C SER A 20 0.379 2.008 3.569 1.00 0.00 C ATOM 242 O SER A 20 0.162 2.256 2.382 1.00 0.00 O ATOM 243 CB SER A 20 1.850 3.621 4.799 1.00 0.00 C ATOM 244 OG SER A 20 3.193 3.931 5.140 1.00 0.00 O ATOM 0 H SER A 20 2.993 2.992 2.660 1.00 0.00 H new ATOM 0 HA SER A 20 1.939 1.482 4.932 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.463 4.369 4.107 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.225 3.658 5.691 1.00 0.00 H new ATOM 0 HG SER A 20 3.230 4.823 5.544 1.00 0.00 H new ATOM 250 N CYS A 21 -0.551 1.529 4.376 1.00 0.00 N ATOM 251 CA CYS A 21 -1.893 1.269 3.888 1.00 0.00 C ATOM 252 C CYS A 21 -2.773 2.505 3.998 1.00 0.00 C ATOM 253 O CYS A 21 -3.452 2.721 5.002 1.00 0.00 O ATOM 254 CB CYS A 21 -2.539 0.103 4.638 1.00 0.00 C ATOM 255 SG CYS A 21 -4.285 -0.197 4.190 1.00 0.00 S ATOM 0 H CYS A 21 -0.404 1.314 5.362 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.804 1.001 2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.965 -0.803 4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.478 0.296 5.709 1.00 0.00 H new ATOM 260 N SER A 22 -2.793 3.282 2.932 1.00 0.00 N ATOM 261 CA SER A 22 -3.630 4.458 2.851 1.00 0.00 C ATOM 262 C SER A 22 -4.958 4.000 2.268 1.00 0.00 C ATOM 263 O SER A 22 -5.310 4.353 1.140 1.00 0.00 O ATOM 264 CB SER A 22 -2.974 5.531 1.972 1.00 0.00 C ATOM 265 OG SER A 22 -3.745 6.720 1.937 1.00 0.00 O ATOM 0 H SER A 22 -2.229 3.114 2.099 1.00 0.00 H new ATOM 0 HA SER A 22 -3.775 4.911 3.832 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.977 5.754 2.352 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.850 5.147 0.959 1.00 0.00 H new ATOM 0 HG SER A 22 -3.298 7.383 1.370 1.00 0.00 H new ATOM 271 N TRP A 23 -5.625 3.137 3.044 1.00 0.00 N ATOM 272 CA TRP A 23 -6.887 2.490 2.679 1.00 0.00 C ATOM 273 C TRP A 23 -7.706 3.281 1.662 1.00 0.00 C ATOM 274 O TRP A 23 -8.027 4.452 1.876 1.00 0.00 O ATOM 275 CB TRP A 23 -7.736 2.252 3.927 1.00 0.00 C ATOM 276 CG TRP A 23 -8.762 1.176 3.737 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.536 -0.168 3.721 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.165 1.350 3.509 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.713 -0.844 3.516 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.728 0.066 3.381 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.001 2.466 3.407 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.089 -0.132 3.158 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.350 2.269 3.183 1.00 0.00 C ATOM 284 CH2 TRP A 23 -12.883 0.979 3.062 1.00 0.00 C ATOM 0 H TRP A 23 -5.291 2.863 3.968 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.616 1.545 2.209 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.084 1.983 4.758 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.237 3.180 4.202 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.570 -0.634 3.851 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -9.815 -1.858 3.471 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.599 3.464 3.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.502 -1.125 3.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.005 3.124 3.100 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.942 0.859 2.889 1.00 0.00 H new ATOM 295 N PRO A 24 -8.052 2.644 0.531 1.00 0.00 N ATOM 296 CA PRO A 24 -7.699 1.260 0.231 1.00 0.00 C ATOM 297 C PRO A 24 -6.482 1.117 -0.696 1.00 0.00 C ATOM 298 O PRO A 24 -6.399 0.161 -1.466 1.00 0.00 O ATOM 299 CB PRO A 24 -8.959 0.793 -0.491 1.00 0.00 C ATOM 300 CG PRO A 24 -9.454 2.006 -1.227 1.00 0.00 C ATOM 301 CD PRO A 24 -8.841 3.221 -0.560 1.00 0.00 C ATOM 0 HA PRO A 24 -7.417 0.699 1.122 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.741 -0.024 -1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.705 0.426 0.214 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.169 1.960 -2.278 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.542 2.058 -1.194 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.217 3.788 -1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.605 3.903 -0.187 1.00 0.00 H new ATOM 309 N VAL A 25 -5.545 2.059 -0.638 1.00 0.00 N ATOM 310 CA VAL A 25 -4.366 2.007 -1.505 1.00 0.00 C ATOM 311 C VAL A 25 -3.064 2.067 -0.704 1.00 0.00 C ATOM 312 O VAL A 25 -2.950 2.817 0.258 1.00 0.00 O ATOM 313 CB VAL A 25 -4.380 3.166 -2.534 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.202 3.063 -3.493 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.692 3.190 -3.304 1.00 0.00 C ATOM 0 H VAL A 25 -5.575 2.861 -0.008 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.409 1.052 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.287 4.101 -1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.238 3.889 -4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.270 3.109 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.254 2.118 -4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.679 4.012 -4.020 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.819 2.247 -3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.520 3.329 -2.608 1.00 0.00 H new ATOM 325 N CYS A 26 -2.076 1.285 -1.116 1.00 0.00 N ATOM 326 CA CYS A 26 -0.788 1.267 -0.448 1.00 0.00 C ATOM 327 C CYS A 26 0.120 2.340 -1.039 1.00 0.00 C ATOM 328 O CYS A 26 0.315 2.401 -2.257 1.00 0.00 O ATOM 329 CB CYS A 26 -0.136 -0.105 -0.608 1.00 0.00 C ATOM 330 SG CYS A 26 -1.146 -1.489 0.007 1.00 0.00 S ATOM 0 H CYS A 26 -2.145 0.653 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.938 1.470 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.082 -0.270 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.818 -0.105 -0.082 1.00 0.00 H new ATOM 335 N THR A 27 0.662 3.190 -0.181 1.00 0.00 N ATOM 336 CA THR A 27 1.534 4.264 -0.618 1.00 0.00 C ATOM 337 C THR A 27 2.836 4.272 0.177 1.00 0.00 C ATOM 338 O THR A 27 2.831 4.197 1.404 1.00 0.00 O ATOM 339 CB THR A 27 0.839 5.636 -0.474 1.00 0.00 C ATOM 340 OG1 THR A 27 0.307 5.783 0.849 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.281 5.793 -1.491 1.00 0.00 C ATOM 0 H THR A 27 0.511 3.155 0.827 1.00 0.00 H new ATOM 0 HA THR A 27 1.761 4.088 -1.670 1.00 0.00 H new ATOM 0 HB THR A 27 1.585 6.410 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.884 5.314 1.488 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.752 6.768 -1.366 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.128 5.714 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.023 5.009 -1.339 1.00 0.00 H new ATOM 349 N ARG A 28 3.951 4.376 -0.524 1.00 0.00 N ATOM 350 CA ARG A 28 5.253 4.410 0.119 1.00 0.00 C ATOM 351 C ARG A 28 5.595 5.859 0.433 1.00 0.00 C ATOM 352 O ARG A 28 5.871 6.652 -0.468 1.00 0.00 O ATOM 353 CB ARG A 28 6.307 3.772 -0.794 1.00 0.00 C ATOM 354 CG ARG A 28 7.527 3.223 -0.066 1.00 0.00 C ATOM 355 CD ARG A 28 8.584 4.290 0.172 1.00 0.00 C ATOM 356 NE ARG A 28 9.803 3.734 0.771 1.00 0.00 N ATOM 357 CZ ARG A 28 9.929 3.404 2.061 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.951 3.664 2.922 1.00 0.00 N ATOM 359 NH2 ARG A 28 11.049 2.831 2.492 1.00 0.00 N ATOM 0 H ARG A 28 3.981 4.439 -1.542 1.00 0.00 H new ATOM 0 HA ARG A 28 5.235 3.838 1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.840 2.963 -1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.637 4.515 -1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.218 2.801 0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.960 2.409 -0.648 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.832 4.771 -0.774 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.179 5.062 0.826 1.00 0.00 H new ATOM 0 HE ARG A 28 10.609 3.589 0.162 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.096 4.118 2.601 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.055 3.409 3.904 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.810 2.644 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.147 2.579 3.475 1.00 0.00 H new ATOM 373 N ASN A 29 5.525 6.200 1.717 1.00 0.00 N ATOM 374 CA ASN A 29 5.777 7.563 2.185 1.00 0.00 C ATOM 375 C ASN A 29 4.820 8.528 1.498 1.00 0.00 C ATOM 376 O ASN A 29 5.186 9.652 1.157 1.00 0.00 O ATOM 377 CB ASN A 29 7.227 8.007 1.932 1.00 0.00 C ATOM 378 CG ASN A 29 8.257 7.072 2.534 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.033 6.458 3.574 1.00 0.00 O ATOM 380 ND2 ASN A 29 9.411 6.975 1.889 1.00 0.00 N ATOM 0 H ASN A 29 5.293 5.543 2.462 1.00 0.00 H new ATOM 0 HA ASN A 29 5.613 7.574 3.263 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.395 8.077 0.857 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.370 9.006 2.343 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.150 6.375 2.254 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.560 7.501 1.028 1.00 0.00 H new