USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 180:sc= 0.00199 USER MOD Set 1.2: A 19 ASN : amide:sc= -2.72 K(o=-2.7,f=-1.5) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.406 (180deg=-0.406) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 52:sc= -0.233 USER MOD Single : A 10 THR OG1 : rot -101:sc= -0.343 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -5.49! C(o=-5.5!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.782 -0.911 -6.422 1.00 0.00 N ATOM 2 CA SER A 1 -3.866 -0.383 -5.542 1.00 0.00 C ATOM 3 C SER A 1 -4.327 -1.441 -4.532 1.00 0.00 C ATOM 4 O SER A 1 -4.319 -2.625 -4.810 1.00 0.00 O ATOM 5 CB SER A 1 -5.055 0.054 -6.421 1.00 0.00 C ATOM 6 OG SER A 1 -5.368 -1.088 -7.208 1.00 0.00 O ATOM 0 H3 SER A 1 -2.491 -0.173 -7.095 1.00 0.00 H new ATOM 0 HA SER A 1 -3.479 0.468 -4.981 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.906 0.359 -5.812 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.791 0.905 -7.048 1.00 0.00 H new ATOM 0 HG SER A 1 -6.124 -0.882 -7.797 1.00 0.00 H new ATOM 12 N CYS A 2 -4.716 -0.949 -3.385 1.00 0.00 N ATOM 13 CA CYS A 2 -5.204 -1.799 -2.264 1.00 0.00 C ATOM 14 C CYS A 2 -6.740 -1.683 -2.160 1.00 0.00 C ATOM 15 O CYS A 2 -7.289 -1.669 -1.075 1.00 0.00 O ATOM 16 CB CYS A 2 -4.527 -1.303 -0.973 1.00 0.00 C ATOM 17 SG CYS A 2 -2.893 -0.533 -1.072 1.00 0.00 S ATOM 0 H CYS A 2 -4.714 0.049 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.958 -2.848 -2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.200 -0.585 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.448 -2.154 -0.296 1.00 0.00 H new ATOM 22 N VAL A 3 -7.357 -1.614 -3.315 1.00 0.00 N ATOM 23 CA VAL A 3 -8.854 -1.489 -3.482 1.00 0.00 C ATOM 24 C VAL A 3 -9.682 -2.036 -2.320 1.00 0.00 C ATOM 25 O VAL A 3 -10.489 -1.337 -1.738 1.00 0.00 O ATOM 26 CB VAL A 3 -9.274 -2.220 -4.772 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.758 -1.913 -5.096 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.394 -1.709 -5.909 1.00 0.00 C ATOM 0 H VAL A 3 -6.858 -1.640 -4.204 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.060 -0.419 -3.522 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.158 -3.297 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.046 -2.434 -6.009 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.387 -2.250 -4.272 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.886 -0.839 -5.235 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.670 -2.211 -6.836 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.534 -0.634 -6.022 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.348 -1.917 -5.681 1.00 0.00 H new ATOM 38 N TYR A 4 -9.442 -3.283 -2.036 1.00 0.00 N ATOM 39 CA TYR A 4 -10.157 -3.971 -0.931 1.00 0.00 C ATOM 40 C TYR A 4 -9.032 -4.506 -0.058 1.00 0.00 C ATOM 41 O TYR A 4 -8.933 -4.222 1.121 1.00 0.00 O ATOM 42 CB TYR A 4 -10.991 -5.096 -1.525 1.00 0.00 C ATOM 43 CG TYR A 4 -12.387 -4.572 -1.893 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.332 -4.337 -0.912 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.716 -4.326 -3.212 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.585 -3.865 -1.247 1.00 0.00 C ATOM 47 CE2 TYR A 4 -13.969 -3.855 -3.544 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.911 -3.621 -2.565 1.00 0.00 C ATOM 49 OH TYR A 4 -16.164 -3.148 -2.899 1.00 0.00 O ATOM 0 H TYR A 4 -8.767 -3.865 -2.533 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.837 -3.336 -0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.498 -5.497 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.077 -5.914 -0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.088 -4.524 0.123 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.987 -4.504 -3.989 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.315 -3.685 -0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.214 -3.668 -4.579 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.221 -3.031 -3.870 1.00 0.00 H new ATOM 59 N ILE A 5 -8.216 -5.279 -0.721 1.00 0.00 N ATOM 60 CA ILE A 5 -7.037 -5.918 -0.103 1.00 0.00 C ATOM 61 C ILE A 5 -5.990 -4.833 0.208 1.00 0.00 C ATOM 62 O ILE A 5 -5.990 -3.823 -0.455 1.00 0.00 O ATOM 63 CB ILE A 5 -6.456 -6.942 -1.093 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.353 -6.337 -2.531 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.352 -8.195 -1.108 1.00 0.00 C ATOM 66 CD1 ILE A 5 -5.197 -7.004 -3.298 1.00 0.00 C ATOM 0 H ILE A 5 -8.332 -5.498 -1.710 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.316 -6.425 0.821 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.450 -7.211 -0.771 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.291 -6.487 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.189 -5.261 -2.471 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.945 -8.925 -1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.386 -8.630 -0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.360 -7.918 -1.417 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.131 -6.578 -4.299 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.261 -6.831 -2.767 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.380 -8.076 -3.371 1.00 0.00 H new ATOM 78 N PRO A 6 -5.138 -5.038 1.182 1.00 0.00 N ATOM 79 CA PRO A 6 -3.885 -4.241 1.345 1.00 0.00 C ATOM 80 C PRO A 6 -2.977 -4.369 0.105 1.00 0.00 C ATOM 81 O PRO A 6 -3.339 -4.991 -0.877 1.00 0.00 O ATOM 82 CB PRO A 6 -3.223 -4.775 2.615 1.00 0.00 C ATOM 83 CG PRO A 6 -3.984 -6.046 3.013 1.00 0.00 C ATOM 84 CD PRO A 6 -5.312 -6.065 2.235 1.00 0.00 C ATOM 0 HA PRO A 6 -4.087 -3.174 1.436 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.170 -4.995 2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.265 -4.034 3.413 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.394 -6.933 2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.171 -6.059 4.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.506 -7.047 1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.156 -5.830 2.884 1.00 0.00 H new ATOM 92 N CYS A 7 -1.816 -3.772 0.195 1.00 0.00 N ATOM 93 CA CYS A 7 -0.846 -3.821 -0.944 1.00 0.00 C ATOM 94 C CYS A 7 -0.108 -5.165 -0.951 1.00 0.00 C ATOM 95 O CYS A 7 -0.073 -5.842 -1.960 1.00 0.00 O ATOM 96 CB CYS A 7 0.173 -2.675 -0.803 1.00 0.00 C ATOM 97 SG CYS A 7 1.189 -2.316 -2.255 1.00 0.00 S ATOM 0 H CYS A 7 -1.496 -3.250 1.011 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.393 -3.711 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.368 -1.768 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.837 -2.909 0.029 1.00 0.00 H new ATOM 102 N THR A 8 0.452 -5.497 0.189 1.00 0.00 N ATOM 103 CA THR A 8 1.224 -6.772 0.398 1.00 0.00 C ATOM 104 C THR A 8 2.131 -7.156 -0.764 1.00 0.00 C ATOM 105 O THR A 8 2.307 -8.313 -1.099 1.00 0.00 O ATOM 106 CB THR A 8 0.233 -7.927 0.677 1.00 0.00 C ATOM 107 OG1 THR A 8 -0.810 -7.842 -0.285 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.429 -7.654 2.001 1.00 0.00 C ATOM 0 H THR A 8 0.404 -4.910 1.022 1.00 0.00 H new ATOM 0 HA THR A 8 1.882 -6.593 1.249 1.00 0.00 H new ATOM 0 HB THR A 8 0.751 -8.886 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.423 -7.800 -1.184 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.135 -8.453 2.226 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.328 -7.608 2.784 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.960 -6.703 1.953 1.00 0.00 H new ATOM 116 N VAL A 9 2.681 -6.125 -1.338 1.00 0.00 N ATOM 117 CA VAL A 9 3.604 -6.296 -2.492 1.00 0.00 C ATOM 118 C VAL A 9 4.700 -5.226 -2.385 1.00 0.00 C ATOM 119 O VAL A 9 5.857 -5.501 -2.635 1.00 0.00 O ATOM 120 CB VAL A 9 2.787 -6.148 -3.818 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.731 -5.956 -5.032 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.960 -7.440 -4.044 1.00 0.00 C ATOM 0 H VAL A 9 2.528 -5.158 -1.053 1.00 0.00 H new ATOM 0 HA VAL A 9 4.070 -7.281 -2.490 1.00 0.00 H new ATOM 0 HB VAL A 9 2.139 -5.276 -3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.138 -5.856 -5.941 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.330 -5.057 -4.888 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.389 -6.820 -5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.386 -7.348 -4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.633 -8.294 -4.119 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.279 -7.587 -3.206 1.00 0.00 H new ATOM 132 N THR A 10 4.284 -4.040 -2.017 1.00 0.00 N ATOM 133 CA THR A 10 5.224 -2.886 -1.858 1.00 0.00 C ATOM 134 C THR A 10 5.225 -2.447 -0.382 1.00 0.00 C ATOM 135 O THR A 10 5.916 -1.523 -0.006 1.00 0.00 O ATOM 136 CB THR A 10 4.770 -1.714 -2.772 1.00 0.00 C ATOM 137 OG1 THR A 10 3.645 -1.132 -2.140 1.00 0.00 O ATOM 138 CG2 THR A 10 4.226 -2.195 -4.135 1.00 0.00 C ATOM 0 H THR A 10 3.309 -3.818 -1.815 1.00 0.00 H new ATOM 0 HA THR A 10 6.233 -3.180 -2.148 1.00 0.00 H new ATOM 0 HB THR A 10 5.627 -1.058 -2.924 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.826 -1.444 -2.578 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.924 -1.334 -4.731 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.004 -2.747 -4.663 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.366 -2.845 -3.975 1.00 0.00 H new ATOM 146 N ALA A 11 4.443 -3.125 0.420 1.00 0.00 N ATOM 147 CA ALA A 11 4.353 -2.805 1.867 1.00 0.00 C ATOM 148 C ALA A 11 5.682 -3.035 2.610 1.00 0.00 C ATOM 149 O ALA A 11 5.928 -2.412 3.626 1.00 0.00 O ATOM 150 CB ALA A 11 3.253 -3.677 2.484 1.00 0.00 C ATOM 0 H ALA A 11 3.853 -3.902 0.121 1.00 0.00 H new ATOM 0 HA ALA A 11 4.119 -1.745 1.969 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.169 -3.458 3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.303 -3.465 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.504 -4.729 2.349 1.00 0.00 H new ATOM 156 N LEU A 12 6.496 -3.920 2.083 1.00 0.00 N ATOM 157 CA LEU A 12 7.813 -4.235 2.708 1.00 0.00 C ATOM 158 C LEU A 12 8.741 -3.025 2.903 1.00 0.00 C ATOM 159 O LEU A 12 9.506 -3.004 3.848 1.00 0.00 O ATOM 160 CB LEU A 12 8.532 -5.325 1.847 1.00 0.00 C ATOM 161 CG LEU A 12 9.045 -4.802 0.468 1.00 0.00 C ATOM 162 CD1 LEU A 12 10.267 -5.641 0.035 1.00 0.00 C ATOM 163 CD2 LEU A 12 7.943 -4.955 -0.597 1.00 0.00 C ATOM 0 H LEU A 12 6.296 -4.444 1.231 1.00 0.00 H new ATOM 0 HA LEU A 12 7.598 -4.595 3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.376 -5.722 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.844 -6.153 1.678 1.00 0.00 H new ATOM 0 HG LEU A 12 9.317 -3.751 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.632 -5.282 -0.928 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.056 -5.546 0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.976 -6.688 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.310 -4.588 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.671 -6.006 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.067 -4.379 -0.299 1.00 0.00 H new ATOM 175 N LEU A 13 8.654 -2.057 2.021 1.00 0.00 N ATOM 176 CA LEU A 13 9.511 -0.849 2.135 1.00 0.00 C ATOM 177 C LEU A 13 8.819 0.225 2.987 1.00 0.00 C ATOM 178 O LEU A 13 9.427 1.213 3.350 1.00 0.00 O ATOM 179 CB LEU A 13 9.829 -0.279 0.717 1.00 0.00 C ATOM 180 CG LEU A 13 8.550 -0.126 -0.144 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.530 1.241 -0.878 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.502 -1.260 -1.198 1.00 0.00 C ATOM 0 H LEU A 13 8.019 -2.059 1.223 1.00 0.00 H new ATOM 0 HA LEU A 13 10.444 -1.134 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.318 0.690 0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.532 -0.940 0.209 1.00 0.00 H new ATOM 0 HG LEU A 13 7.685 -0.181 0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.621 1.320 -1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.555 2.048 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.400 1.316 -1.530 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.603 -1.155 -1.805 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.382 -1.199 -1.839 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.488 -2.226 -0.693 1.00 0.00 H new ATOM 194 N GLY A 14 7.563 -0.016 3.275 1.00 0.00 N ATOM 195 CA GLY A 14 6.747 0.926 4.099 1.00 0.00 C ATOM 196 C GLY A 14 5.691 1.656 3.268 1.00 0.00 C ATOM 197 O GLY A 14 5.278 2.738 3.642 1.00 0.00 O ATOM 0 H GLY A 14 7.059 -0.847 2.965 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.257 0.374 4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.404 1.657 4.570 1.00 0.00 H new ATOM 201 N CYS A 15 5.278 1.060 2.174 1.00 0.00 N ATOM 202 CA CYS A 15 4.247 1.728 1.325 1.00 0.00 C ATOM 203 C CYS A 15 2.833 1.522 1.895 1.00 0.00 C ATOM 204 O CYS A 15 2.107 0.611 1.541 1.00 0.00 O ATOM 205 CB CYS A 15 4.352 1.175 -0.118 1.00 0.00 C ATOM 206 SG CYS A 15 4.063 2.423 -1.396 1.00 0.00 S ATOM 0 H CYS A 15 5.605 0.154 1.838 1.00 0.00 H new ATOM 0 HA CYS A 15 4.431 2.802 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.343 0.743 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.631 0.367 -0.242 1.00 0.00 H new ATOM 211 N SER A 16 2.513 2.423 2.789 1.00 0.00 N ATOM 212 CA SER A 16 1.194 2.444 3.492 1.00 0.00 C ATOM 213 C SER A 16 0.048 2.707 2.513 1.00 0.00 C ATOM 214 O SER A 16 0.032 3.714 1.831 1.00 0.00 O ATOM 215 CB SER A 16 1.208 3.544 4.551 1.00 0.00 C ATOM 216 OG SER A 16 2.341 3.248 5.356 1.00 0.00 O ATOM 0 H SER A 16 3.140 3.176 3.071 1.00 0.00 H new ATOM 0 HA SER A 16 1.036 1.470 3.954 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.291 4.531 4.097 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.291 3.540 5.140 1.00 0.00 H new ATOM 0 HG SER A 16 2.421 3.918 6.067 1.00 0.00 H new ATOM 222 N CYS A 17 -0.877 1.785 2.493 1.00 0.00 N ATOM 223 CA CYS A 17 -2.063 1.885 1.589 1.00 0.00 C ATOM 224 C CYS A 17 -2.978 3.085 1.888 1.00 0.00 C ATOM 225 O CYS A 17 -3.962 2.979 2.597 1.00 0.00 O ATOM 226 CB CYS A 17 -2.849 0.573 1.708 1.00 0.00 C ATOM 227 SG CYS A 17 -2.189 -0.842 0.795 1.00 0.00 S ATOM 0 H CYS A 17 -0.861 0.949 3.077 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.700 2.049 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.907 0.303 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.869 0.753 1.369 1.00 0.00 H new ATOM 232 N SER A 18 -2.605 4.203 1.321 1.00 0.00 N ATOM 233 CA SER A 18 -3.378 5.468 1.497 1.00 0.00 C ATOM 234 C SER A 18 -4.358 5.518 0.322 1.00 0.00 C ATOM 235 O SER A 18 -3.933 5.366 -0.806 1.00 0.00 O ATOM 236 CB SER A 18 -2.407 6.658 1.451 1.00 0.00 C ATOM 237 OG SER A 18 -3.237 7.801 1.609 1.00 0.00 O ATOM 0 H SER A 18 -1.778 4.293 0.730 1.00 0.00 H new ATOM 0 HA SER A 18 -3.908 5.510 2.449 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.664 6.595 2.246 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.863 6.690 0.507 1.00 0.00 H new ATOM 0 HG SER A 18 -2.685 8.611 1.592 1.00 0.00 H new ATOM 243 N ASN A 19 -5.621 5.719 0.620 1.00 0.00 N ATOM 244 CA ASN A 19 -6.709 5.794 -0.415 1.00 0.00 C ATOM 245 C ASN A 19 -6.583 4.642 -1.424 1.00 0.00 C ATOM 246 O ASN A 19 -6.700 4.804 -2.623 1.00 0.00 O ATOM 247 CB ASN A 19 -6.646 7.182 -1.150 1.00 0.00 C ATOM 248 CG ASN A 19 -5.282 7.494 -1.778 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.990 7.103 -2.891 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.418 8.197 -1.097 1.00 0.00 N ATOM 0 H ASN A 19 -5.956 5.839 1.576 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.674 5.699 0.082 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.407 7.203 -1.930 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.896 7.970 -0.439 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.506 8.414 -1.500 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.655 8.529 -0.162 1.00 0.00 H new ATOM 257 N ARG A 20 -6.339 3.495 -0.841 1.00 0.00 N ATOM 258 CA ARG A 20 -6.167 2.212 -1.596 1.00 0.00 C ATOM 259 C ARG A 20 -5.057 2.307 -2.657 1.00 0.00 C ATOM 260 O ARG A 20 -5.154 1.779 -3.747 1.00 0.00 O ATOM 261 CB ARG A 20 -7.524 1.829 -2.260 1.00 0.00 C ATOM 262 CG ARG A 20 -8.428 1.110 -1.220 1.00 0.00 C ATOM 263 CD ARG A 20 -9.815 1.760 -1.227 1.00 0.00 C ATOM 264 NE ARG A 20 -9.721 3.101 -0.568 1.00 0.00 N ATOM 265 CZ ARG A 20 -9.628 3.229 0.733 1.00 0.00 C ATOM 266 NH1 ARG A 20 -9.616 2.177 1.509 1.00 0.00 N ATOM 267 NH2 ARG A 20 -9.550 4.433 1.226 1.00 0.00 N ATOM 0 H ARG A 20 -6.248 3.391 0.170 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.863 1.438 -0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.023 2.723 -2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.350 1.179 -3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.508 0.050 -1.461 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.986 1.179 -0.226 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.177 1.866 -2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.530 1.129 -0.699 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.730 3.940 -1.149 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.679 1.243 1.103 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.543 2.290 2.520 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.562 5.241 0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.477 4.567 2.234 1.00 0.00 H new ATOM 281 N VAL A 21 -4.031 3.018 -2.279 1.00 0.00 N ATOM 282 CA VAL A 21 -2.835 3.223 -3.152 1.00 0.00 C ATOM 283 C VAL A 21 -1.620 3.039 -2.238 1.00 0.00 C ATOM 284 O VAL A 21 -1.493 3.757 -1.265 1.00 0.00 O ATOM 285 CB VAL A 21 -2.848 4.655 -3.758 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.500 4.950 -4.467 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.961 4.737 -4.819 1.00 0.00 C ATOM 0 H VAL A 21 -3.969 3.481 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.819 2.523 -3.987 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.012 5.374 -2.955 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.522 5.956 -4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.686 4.876 -3.746 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.344 4.226 -5.267 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.979 5.738 -5.251 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.769 4.006 -5.605 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.924 4.525 -4.354 1.00 0.00 H new ATOM 297 N CYS A 22 -0.768 2.096 -2.562 1.00 0.00 N ATOM 298 CA CYS A 22 0.450 1.855 -1.721 1.00 0.00 C ATOM 299 C CYS A 22 1.226 3.188 -1.662 1.00 0.00 C ATOM 300 O CYS A 22 1.576 3.732 -2.693 1.00 0.00 O ATOM 301 CB CYS A 22 1.276 0.746 -2.385 1.00 0.00 C ATOM 302 SG CYS A 22 0.391 -0.664 -3.105 1.00 0.00 S ATOM 0 H CYS A 22 -0.862 1.483 -3.372 1.00 0.00 H new ATOM 0 HA CYS A 22 0.207 1.535 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.874 1.202 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.972 0.358 -1.641 1.00 0.00 H new ATOM 307 N TYR A 23 1.462 3.669 -0.464 1.00 0.00 N ATOM 308 CA TYR A 23 2.195 4.966 -0.277 1.00 0.00 C ATOM 309 C TYR A 23 3.287 4.993 0.809 1.00 0.00 C ATOM 310 O TYR A 23 2.987 4.919 1.985 1.00 0.00 O ATOM 311 CB TYR A 23 1.140 6.055 0.033 1.00 0.00 C ATOM 312 CG TYR A 23 1.141 7.110 -1.074 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.104 8.098 -1.093 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.179 7.084 -2.062 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.104 9.046 -2.090 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.180 8.034 -3.059 1.00 0.00 C ATOM 317 CZ TYR A 23 1.143 9.022 -3.080 1.00 0.00 C ATOM 318 OH TYR A 23 1.144 9.972 -4.079 1.00 0.00 O ATOM 0 H TYR A 23 1.175 3.214 0.403 1.00 0.00 H new ATOM 0 HA TYR A 23 2.742 5.135 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.152 5.603 0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.358 6.522 0.993 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.860 8.127 -0.323 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.579 6.315 -2.054 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.862 9.815 -2.098 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.577 8.006 -3.829 1.00 0.00 H new ATOM 0 HH TYR A 23 0.398 9.803 -4.692 1.00 0.00 H new ATOM 328 N ASN A 24 4.520 5.105 0.377 1.00 0.00 N ATOM 329 CA ASN A 24 5.688 5.153 1.319 1.00 0.00 C ATOM 330 C ASN A 24 6.204 6.598 1.222 1.00 0.00 C ATOM 331 O ASN A 24 7.371 6.844 0.974 1.00 0.00 O ATOM 332 CB ASN A 24 6.771 4.149 0.850 1.00 0.00 C ATOM 333 CG ASN A 24 7.814 3.907 1.932 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.674 4.266 3.086 1.00 0.00 O ATOM 335 ND2 ASN A 24 8.893 3.281 1.574 1.00 0.00 N ATOM 0 H ASN A 24 4.773 5.167 -0.609 1.00 0.00 H new ATOM 0 HA ASN A 24 5.424 4.885 2.342 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.300 3.204 0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.258 4.531 -0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.623 3.090 2.260 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.011 2.980 0.607 1.00 0.00 H new ATOM 342 N GLY A 25 5.293 7.520 1.425 1.00 0.00 N ATOM 343 CA GLY A 25 5.604 8.968 1.358 1.00 0.00 C ATOM 344 C GLY A 25 5.387 9.389 -0.108 1.00 0.00 C ATOM 345 O GLY A 25 4.890 10.458 -0.402 1.00 0.00 O ATOM 0 H GLY A 25 4.318 7.313 1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.956 9.536 2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.631 9.160 1.670 1.00 0.00 H new ATOM 349 N ILE A 26 5.789 8.487 -0.966 1.00 0.00 N ATOM 350 CA ILE A 26 5.692 8.625 -2.445 1.00 0.00 C ATOM 351 C ILE A 26 5.236 7.207 -2.878 1.00 0.00 C ATOM 352 O ILE A 26 5.653 6.241 -2.265 1.00 0.00 O ATOM 353 CB ILE A 26 7.111 9.021 -2.987 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.980 9.811 -4.320 1.00 0.00 C ATOM 355 CG2 ILE A 26 8.017 7.783 -3.202 1.00 0.00 C ATOM 356 CD1 ILE A 26 8.148 10.805 -4.461 1.00 0.00 C ATOM 0 H ILE A 26 6.208 7.604 -0.675 1.00 0.00 H new ATOM 0 HA ILE A 26 5.009 9.388 -2.818 1.00 0.00 H new ATOM 0 HB ILE A 26 7.579 9.652 -2.232 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.976 9.120 -5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.031 10.347 -4.343 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.989 8.104 -3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.149 7.260 -2.255 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.552 7.113 -3.925 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.048 11.354 -5.397 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.132 11.506 -3.626 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.092 10.260 -4.459 1.00 0.00 H new ATOM 368 N PRO A 27 4.411 7.086 -3.892 1.00 0.00 N ATOM 369 CA PRO A 27 3.711 5.811 -4.194 1.00 0.00 C ATOM 370 C PRO A 27 4.692 4.703 -4.608 1.00 0.00 C ATOM 371 O PRO A 27 5.881 4.928 -4.728 1.00 0.00 O ATOM 372 CB PRO A 27 2.720 6.143 -5.290 1.00 0.00 C ATOM 373 CG PRO A 27 3.142 7.454 -5.871 1.00 0.00 C ATOM 374 CD PRO A 27 4.053 8.149 -4.865 1.00 0.00 C ATOM 0 HA PRO A 27 3.204 5.414 -3.314 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.714 5.366 -6.054 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.708 6.205 -4.890 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.665 7.301 -6.815 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.271 8.073 -6.086 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.939 8.559 -5.349 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.544 8.980 -4.376 1.00 0.00 H new ATOM 382 N CYS A 28 4.143 3.535 -4.815 1.00 0.00 N ATOM 383 CA CYS A 28 4.965 2.347 -5.224 1.00 0.00 C ATOM 384 C CYS A 28 4.138 1.465 -6.169 1.00 0.00 C ATOM 385 O CYS A 28 4.367 0.276 -6.278 1.00 0.00 O ATOM 386 CB CYS A 28 5.376 1.559 -3.947 1.00 0.00 C ATOM 387 SG CYS A 28 5.762 2.545 -2.480 1.00 0.00 S ATOM 0 H CYS A 28 3.145 3.347 -4.718 1.00 0.00 H new ATOM 0 HA CYS A 28 5.867 2.665 -5.747 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.567 0.873 -3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.247 0.950 -4.188 1.00 0.00 H new ATOM 392 N ALA A 29 3.194 2.099 -6.828 1.00 0.00 N ATOM 393 CA ALA A 29 2.278 1.411 -7.796 1.00 0.00 C ATOM 394 C ALA A 29 1.360 0.415 -7.071 1.00 0.00 C ATOM 395 O ALA A 29 1.513 0.181 -5.887 1.00 0.00 O ATOM 396 CB ALA A 29 3.118 0.664 -8.868 1.00 0.00 C ATOM 0 H ALA A 29 3.016 3.099 -6.730 1.00 0.00 H new ATOM 0 HA ALA A 29 1.655 2.165 -8.277 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.451 0.165 -9.570 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.741 1.379 -9.405 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.753 -0.077 -8.382 1.00 0.00 H new ATOM 402 N GLU A 30 0.434 -0.132 -7.821 1.00 0.00 N ATOM 403 CA GLU A 30 -0.561 -1.127 -7.299 1.00 0.00 C ATOM 404 C GLU A 30 -1.550 -0.479 -6.319 1.00 0.00 C ATOM 405 O GLU A 30 -1.187 0.365 -5.521 1.00 0.00 O ATOM 406 CB GLU A 30 0.181 -2.289 -6.583 1.00 0.00 C ATOM 407 CG GLU A 30 -0.771 -3.496 -6.436 1.00 0.00 C ATOM 408 CD GLU A 30 -0.155 -4.500 -5.450 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.340 -4.283 -4.264 1.00 0.00 O ATOM 410 OE2 GLU A 30 0.466 -5.428 -5.942 1.00 0.00 O ATOM 0 H GLU A 30 0.322 0.078 -8.813 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.124 -1.509 -8.151 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.064 -2.577 -7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.527 -1.964 -5.602 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.746 -3.165 -6.077 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.932 -3.969 -7.405 1.00 0.00 H new TER 417 GLU A 30