USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 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= -0.531 USER MOD Set 1.2: A 19 ASN : amide:sc= -2.05 X(o=-2.6,f=-3) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) 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 16:sc= 0.0461 USER MOD Single : A 10 THR OG1 : rot -77:sc= -0.293 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 :FLIP amide:sc= -1.81 F(o=-3.6!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.571 -0.895 -6.749 1.00 0.00 N ATOM 2 CA SER A 1 -3.693 -0.343 -5.935 1.00 0.00 C ATOM 3 C SER A 1 -4.203 -1.406 -4.952 1.00 0.00 C ATOM 4 O SER A 1 -4.395 -2.554 -5.305 1.00 0.00 O ATOM 5 CB SER A 1 -4.830 0.098 -6.879 1.00 0.00 C ATOM 6 OG SER A 1 -5.177 -1.068 -7.614 1.00 0.00 O ATOM 0 H3 SER A 1 -2.232 -0.168 -7.411 1.00 0.00 H new ATOM 0 HA SER A 1 -3.342 0.516 -5.363 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.683 0.478 -6.317 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.503 0.899 -7.542 1.00 0.00 H new ATOM 0 HG SER A 1 -5.903 -0.857 -8.238 1.00 0.00 H new ATOM 12 N CYS A 2 -4.400 -0.959 -3.741 1.00 0.00 N ATOM 13 CA CYS A 2 -4.893 -1.826 -2.632 1.00 0.00 C ATOM 14 C CYS A 2 -6.380 -1.483 -2.388 1.00 0.00 C ATOM 15 O CYS A 2 -6.787 -1.123 -1.301 1.00 0.00 O ATOM 16 CB CYS A 2 -3.987 -1.516 -1.434 1.00 0.00 C ATOM 17 SG CYS A 2 -3.856 0.217 -0.938 1.00 0.00 S ATOM 0 H CYS A 2 -4.233 0.009 -3.466 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.849 -2.895 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.347 -2.088 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.985 -1.881 -1.662 1.00 0.00 H new ATOM 22 N VAL A 3 -7.120 -1.628 -3.460 1.00 0.00 N ATOM 23 CA VAL A 3 -8.602 -1.364 -3.532 1.00 0.00 C ATOM 24 C VAL A 3 -9.449 -1.861 -2.368 1.00 0.00 C ATOM 25 O VAL A 3 -10.229 -1.122 -1.802 1.00 0.00 O ATOM 26 CB VAL A 3 -9.172 -1.995 -4.818 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.584 -1.424 -5.100 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.244 -1.671 -5.986 1.00 0.00 C ATOM 0 H VAL A 3 -6.731 -1.940 -4.350 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.671 -0.276 -3.506 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.244 -3.076 -4.695 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.983 -1.873 -6.010 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.243 -1.654 -4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.521 -0.343 -5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.641 -2.114 -6.900 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.175 -0.590 -6.107 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.252 -2.077 -5.786 1.00 0.00 H new ATOM 38 N TYR A 4 -9.285 -3.108 -2.049 1.00 0.00 N ATOM 39 CA TYR A 4 -10.060 -3.698 -0.926 1.00 0.00 C ATOM 40 C TYR A 4 -8.976 -4.198 0.000 1.00 0.00 C ATOM 41 O TYR A 4 -8.873 -3.824 1.152 1.00 0.00 O ATOM 42 CB TYR A 4 -10.911 -4.830 -1.477 1.00 0.00 C ATOM 43 CG TYR A 4 -12.265 -4.270 -1.930 1.00 0.00 C ATOM 44 CD1 TYR A 4 -13.319 -4.171 -1.041 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.450 -3.852 -3.235 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.534 -3.664 -1.449 1.00 0.00 C ATOM 47 CE2 TYR A 4 -13.666 -3.346 -3.642 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.717 -3.249 -2.752 1.00 0.00 C ATOM 49 OH TYR A 4 -15.934 -2.743 -3.159 1.00 0.00 O ATOM 0 H TYR A 4 -8.645 -3.749 -2.518 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.742 -3.016 -0.419 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.403 -5.308 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.057 -5.595 -0.715 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.189 -4.494 -0.018 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.636 -3.922 -3.941 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.349 -3.591 -0.744 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.797 -3.023 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.886 -2.499 -4.107 1.00 0.00 H new ATOM 59 N ILE A 5 -8.197 -5.054 -0.596 1.00 0.00 N ATOM 60 CA ILE A 5 -7.059 -5.683 0.076 1.00 0.00 C ATOM 61 C ILE A 5 -5.986 -4.595 0.251 1.00 0.00 C ATOM 62 O ILE A 5 -5.907 -3.717 -0.583 1.00 0.00 O ATOM 63 CB ILE A 5 -6.531 -6.835 -0.803 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.091 -6.404 -2.249 1.00 0.00 C ATOM 65 CG2 ILE A 5 -7.540 -8.006 -0.812 1.00 0.00 C ATOM 66 CD1 ILE A 5 -7.268 -6.093 -3.205 1.00 0.00 C ATOM 0 H ILE A 5 -8.320 -5.347 -1.565 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.337 -6.096 1.046 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.604 -7.177 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.455 -5.522 -2.175 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.485 -7.199 -2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.156 -8.813 -1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.683 -8.371 0.205 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.494 -7.661 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.878 -5.804 -4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.893 -6.979 -3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.863 -5.277 -2.796 1.00 0.00 H new ATOM 78 N PRO A 6 -5.199 -4.657 1.298 1.00 0.00 N ATOM 79 CA PRO A 6 -3.973 -3.821 1.440 1.00 0.00 C ATOM 80 C PRO A 6 -2.994 -4.079 0.285 1.00 0.00 C ATOM 81 O PRO A 6 -3.254 -4.863 -0.609 1.00 0.00 O ATOM 82 CB PRO A 6 -3.379 -4.178 2.801 1.00 0.00 C ATOM 83 CG PRO A 6 -4.148 -5.396 3.314 1.00 0.00 C ATOM 84 CD PRO A 6 -5.425 -5.545 2.464 1.00 0.00 C ATOM 0 HA PRO A 6 -4.199 -2.756 1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.316 -4.402 2.712 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.472 -3.342 3.494 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.534 -6.293 3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.403 -5.270 4.366 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.576 -6.579 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.312 -5.248 3.024 1.00 0.00 H new ATOM 92 N CYS A 7 -1.882 -3.399 0.353 1.00 0.00 N ATOM 93 CA CYS A 7 -0.834 -3.539 -0.702 1.00 0.00 C ATOM 94 C CYS A 7 -0.095 -4.878 -0.593 1.00 0.00 C ATOM 95 O CYS A 7 -0.028 -5.622 -1.550 1.00 0.00 O ATOM 96 CB CYS A 7 0.150 -2.384 -0.556 1.00 0.00 C ATOM 97 SG CYS A 7 1.392 -2.242 -1.860 1.00 0.00 S ATOM 0 H CYS A 7 -1.651 -2.746 1.101 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.312 -3.514 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.415 -1.453 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.664 -2.487 0.400 1.00 0.00 H new ATOM 102 N THR A 8 0.430 -5.123 0.583 1.00 0.00 N ATOM 103 CA THR A 8 1.196 -6.376 0.913 1.00 0.00 C ATOM 104 C THR A 8 2.163 -6.863 -0.153 1.00 0.00 C ATOM 105 O THR A 8 2.369 -8.048 -0.343 1.00 0.00 O ATOM 106 CB THR A 8 0.197 -7.508 1.230 1.00 0.00 C ATOM 107 OG1 THR A 8 -0.642 -7.651 0.091 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.720 -7.049 2.331 1.00 0.00 C ATOM 0 H THR A 8 0.356 -4.475 1.367 1.00 0.00 H new ATOM 0 HA THR A 8 1.818 -6.111 1.768 1.00 0.00 H new ATOM 0 HB THR A 8 0.733 -8.419 1.497 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.236 -7.192 -0.674 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.432 -7.840 2.565 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.133 -6.814 3.219 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.260 -6.159 2.007 1.00 0.00 H new ATOM 116 N VAL A 9 2.730 -5.901 -0.815 1.00 0.00 N ATOM 117 CA VAL A 9 3.707 -6.210 -1.891 1.00 0.00 C ATOM 118 C VAL A 9 4.799 -5.143 -1.822 1.00 0.00 C ATOM 119 O VAL A 9 5.940 -5.436 -1.527 1.00 0.00 O ATOM 120 CB VAL A 9 2.964 -6.194 -3.263 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.984 -6.232 -4.429 1.00 0.00 C ATOM 122 CG2 VAL A 9 2.060 -7.449 -3.359 1.00 0.00 C ATOM 0 H VAL A 9 2.559 -4.908 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 9 4.158 -7.195 -1.773 1.00 0.00 H new ATOM 0 HB VAL A 9 2.370 -5.283 -3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.451 -6.220 -5.380 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.638 -5.362 -4.369 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.582 -7.141 -4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.536 -7.448 -4.315 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.674 -8.346 -3.283 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.333 -7.437 -2.547 1.00 0.00 H new ATOM 132 N THR A 10 4.400 -3.930 -2.098 1.00 0.00 N ATOM 133 CA THR A 10 5.363 -2.786 -2.063 1.00 0.00 C ATOM 134 C THR A 10 5.395 -2.285 -0.605 1.00 0.00 C ATOM 135 O THR A 10 6.314 -1.607 -0.192 1.00 0.00 O ATOM 136 CB THR A 10 4.884 -1.671 -3.034 1.00 0.00 C ATOM 137 OG1 THR A 10 3.755 -1.068 -2.428 1.00 0.00 O ATOM 138 CG2 THR A 10 4.345 -2.231 -4.370 1.00 0.00 C ATOM 0 H THR A 10 3.443 -3.679 -2.348 1.00 0.00 H new ATOM 0 HA THR A 10 6.362 -3.084 -2.382 1.00 0.00 H new ATOM 0 HB THR A 10 5.730 -1.011 -3.224 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.973 -1.647 -2.544 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.025 -1.407 -5.007 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.132 -2.794 -4.872 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.497 -2.888 -4.174 1.00 0.00 H new ATOM 146 N ALA A 11 4.367 -2.646 0.129 1.00 0.00 N ATOM 147 CA ALA A 11 4.239 -2.258 1.559 1.00 0.00 C ATOM 148 C ALA A 11 5.432 -2.793 2.367 1.00 0.00 C ATOM 149 O ALA A 11 5.733 -2.295 3.433 1.00 0.00 O ATOM 150 CB ALA A 11 2.928 -2.835 2.116 1.00 0.00 C ATOM 0 H ALA A 11 3.593 -3.210 -0.221 1.00 0.00 H new ATOM 0 HA ALA A 11 4.229 -1.171 1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.824 -2.556 3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.086 -2.437 1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.943 -3.921 2.029 1.00 0.00 H new ATOM 156 N LEU A 12 6.064 -3.802 1.814 1.00 0.00 N ATOM 157 CA LEU A 12 7.243 -4.446 2.453 1.00 0.00 C ATOM 158 C LEU A 12 8.364 -3.428 2.701 1.00 0.00 C ATOM 159 O LEU A 12 9.076 -3.530 3.682 1.00 0.00 O ATOM 160 CB LEU A 12 7.757 -5.578 1.532 1.00 0.00 C ATOM 161 CG LEU A 12 6.670 -6.678 1.347 1.00 0.00 C ATOM 162 CD1 LEU A 12 7.158 -7.696 0.292 1.00 0.00 C ATOM 163 CD2 LEU A 12 6.420 -7.421 2.681 1.00 0.00 C ATOM 0 H LEU A 12 5.798 -4.213 0.919 1.00 0.00 H new ATOM 0 HA LEU A 12 6.941 -4.854 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.033 -5.166 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.658 -6.019 1.959 1.00 0.00 H new ATOM 0 HG LEU A 12 5.742 -6.207 1.022 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.402 -8.470 0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.328 -7.185 -0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.088 -8.152 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.658 -8.186 2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.345 -7.890 3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.080 -6.711 3.435 1.00 0.00 H new ATOM 175 N LEU A 13 8.482 -2.476 1.805 1.00 0.00 N ATOM 176 CA LEU A 13 9.521 -1.429 1.930 1.00 0.00 C ATOM 177 C LEU A 13 9.001 -0.223 2.736 1.00 0.00 C ATOM 178 O LEU A 13 9.752 0.680 3.051 1.00 0.00 O ATOM 179 CB LEU A 13 9.974 -1.020 0.488 1.00 0.00 C ATOM 180 CG LEU A 13 9.008 0.000 -0.179 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.714 1.369 -0.314 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.610 -0.483 -1.595 1.00 0.00 C ATOM 0 H LEU A 13 7.887 -2.388 0.981 1.00 0.00 H new ATOM 0 HA LEU A 13 10.379 -1.814 2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.974 -0.590 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.040 -1.912 -0.134 1.00 0.00 H new ATOM 0 HG LEU A 13 8.117 0.090 0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.036 2.083 -0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.998 1.731 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.607 1.259 -0.930 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.934 0.241 -2.050 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.504 -0.581 -2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.112 -1.450 -1.523 1.00 0.00 H new ATOM 194 N GLY A 14 7.724 -0.263 3.040 1.00 0.00 N ATOM 195 CA GLY A 14 7.056 0.824 3.824 1.00 0.00 C ATOM 196 C GLY A 14 5.904 1.509 3.079 1.00 0.00 C ATOM 197 O GLY A 14 5.438 2.539 3.527 1.00 0.00 O ATOM 0 H GLY A 14 7.102 -1.025 2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.675 0.405 4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.799 1.575 4.092 1.00 0.00 H new ATOM 201 N CYS A 15 5.468 0.940 1.981 1.00 0.00 N ATOM 202 CA CYS A 15 4.346 1.577 1.221 1.00 0.00 C ATOM 203 C CYS A 15 2.959 1.267 1.816 1.00 0.00 C ATOM 204 O CYS A 15 2.252 0.359 1.422 1.00 0.00 O ATOM 205 CB CYS A 15 4.424 1.111 -0.250 1.00 0.00 C ATOM 206 SG CYS A 15 4.084 2.415 -1.458 1.00 0.00 S ATOM 0 H CYS A 15 5.834 0.075 1.583 1.00 0.00 H new ATOM 0 HA CYS A 15 4.463 2.659 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.418 0.706 -0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.714 0.298 -0.400 1.00 0.00 H new ATOM 211 N SER A 16 2.643 2.090 2.779 1.00 0.00 N ATOM 212 CA SER A 16 1.356 2.028 3.537 1.00 0.00 C ATOM 213 C SER A 16 0.164 2.281 2.611 1.00 0.00 C ATOM 214 O SER A 16 0.109 3.294 1.943 1.00 0.00 O ATOM 215 CB SER A 16 1.368 3.089 4.628 1.00 0.00 C ATOM 216 OG SER A 16 2.472 2.739 5.450 1.00 0.00 O ATOM 0 H SER A 16 3.258 2.843 3.087 1.00 0.00 H new ATOM 0 HA SER A 16 1.257 1.033 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.486 4.088 4.209 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.436 3.088 5.193 1.00 0.00 H new ATOM 0 HG SER A 16 2.550 3.383 6.185 1.00 0.00 H new ATOM 222 N CYS A 17 -0.754 1.353 2.612 1.00 0.00 N ATOM 223 CA CYS A 17 -1.963 1.482 1.747 1.00 0.00 C ATOM 224 C CYS A 17 -2.858 2.677 2.131 1.00 0.00 C ATOM 225 O CYS A 17 -3.725 2.566 2.977 1.00 0.00 O ATOM 226 CB CYS A 17 -2.783 0.180 1.834 1.00 0.00 C ATOM 227 SG CYS A 17 -4.393 0.236 1.008 1.00 0.00 S ATOM 0 H CYS A 17 -0.719 0.505 3.178 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.615 1.661 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.197 -0.631 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.938 -0.065 2.885 1.00 0.00 H new ATOM 232 N SER A 18 -2.604 3.789 1.485 1.00 0.00 N ATOM 233 CA SER A 18 -3.385 5.041 1.735 1.00 0.00 C ATOM 234 C SER A 18 -4.237 5.265 0.478 1.00 0.00 C ATOM 235 O SER A 18 -3.756 5.044 -0.616 1.00 0.00 O ATOM 236 CB SER A 18 -2.396 6.213 1.978 1.00 0.00 C ATOM 237 OG SER A 18 -1.908 6.605 0.702 1.00 0.00 O ATOM 0 H SER A 18 -1.873 3.883 0.780 1.00 0.00 H new ATOM 0 HA SER A 18 -4.025 4.973 2.615 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.896 7.045 2.474 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.577 5.901 2.627 1.00 0.00 H new ATOM 0 HG SER A 18 -1.277 7.348 0.807 1.00 0.00 H new ATOM 243 N ASN A 19 -5.461 5.691 0.673 1.00 0.00 N ATOM 244 CA ASN A 19 -6.422 5.953 -0.451 1.00 0.00 C ATOM 245 C ASN A 19 -6.461 4.764 -1.435 1.00 0.00 C ATOM 246 O ASN A 19 -6.566 4.911 -2.637 1.00 0.00 O ATOM 247 CB ASN A 19 -6.006 7.296 -1.175 1.00 0.00 C ATOM 248 CG ASN A 19 -4.733 7.209 -2.035 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.764 6.811 -3.182 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.592 7.575 -1.519 1.00 0.00 N ATOM 0 H ASN A 19 -5.849 5.875 1.598 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.431 6.063 -0.052 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.832 7.619 -1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.863 8.068 -0.419 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.740 7.525 -2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.552 7.911 -0.557 1.00 0.00 H new ATOM 257 N ARG A 20 -6.375 3.602 -0.832 1.00 0.00 N ATOM 258 CA ARG A 20 -6.388 2.287 -1.555 1.00 0.00 C ATOM 259 C ARG A 20 -5.282 2.178 -2.619 1.00 0.00 C ATOM 260 O ARG A 20 -5.425 1.544 -3.645 1.00 0.00 O ATOM 261 CB ARG A 20 -7.796 2.102 -2.185 1.00 0.00 C ATOM 262 CG ARG A 20 -8.721 1.398 -1.158 1.00 0.00 C ATOM 263 CD ARG A 20 -10.183 1.694 -1.542 1.00 0.00 C ATOM 264 NE ARG A 20 -11.069 1.116 -0.483 1.00 0.00 N ATOM 265 CZ ARG A 20 -12.312 0.775 -0.727 1.00 0.00 C ATOM 266 NH1 ARG A 20 -12.830 0.932 -1.916 1.00 0.00 N ATOM 267 NH2 ARG A 20 -13.010 0.275 0.255 1.00 0.00 N ATOM 0 H ARG A 20 -6.292 3.508 0.180 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.180 1.490 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.213 3.069 -2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.725 1.509 -3.097 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.539 0.323 -1.157 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.513 1.758 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.344 2.769 -1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.417 1.258 -2.513 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.695 0.983 0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.266 1.324 -2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.798 0.662 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.586 0.161 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.980 -0.001 0.102 1.00 0.00 H new ATOM 281 N VAL A 21 -4.204 2.840 -2.297 1.00 0.00 N ATOM 282 CA VAL A 21 -2.977 2.889 -3.154 1.00 0.00 C ATOM 283 C VAL A 21 -1.757 2.704 -2.236 1.00 0.00 C ATOM 284 O VAL A 21 -1.726 3.273 -1.162 1.00 0.00 O ATOM 285 CB VAL A 21 -2.903 4.259 -3.878 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.528 4.437 -4.573 1.00 0.00 C ATOM 287 CG2 VAL A 21 -4.000 4.311 -4.956 1.00 0.00 C ATOM 0 H VAL A 21 -4.119 3.375 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.000 2.104 -3.910 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.039 5.052 -3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.497 5.404 -5.075 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.734 4.389 -3.827 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.385 3.643 -5.306 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.958 5.270 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.843 3.506 -5.674 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.977 4.194 -4.487 1.00 0.00 H new ATOM 297 N CYS A 22 -0.789 1.929 -2.663 1.00 0.00 N ATOM 298 CA CYS A 22 0.430 1.715 -1.814 1.00 0.00 C ATOM 299 C CYS A 22 1.130 3.082 -1.675 1.00 0.00 C ATOM 300 O CYS A 22 1.419 3.713 -2.673 1.00 0.00 O ATOM 301 CB CYS A 22 1.350 0.721 -2.506 1.00 0.00 C ATOM 302 SG CYS A 22 0.654 -0.838 -3.110 1.00 0.00 S ATOM 0 H CYS A 22 -0.788 1.437 -3.557 1.00 0.00 H new ATOM 0 HA CYS A 22 0.170 1.319 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.806 1.230 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.154 0.476 -1.812 1.00 0.00 H new ATOM 307 N TYR A 23 1.374 3.496 -0.454 1.00 0.00 N ATOM 308 CA TYR A 23 2.043 4.819 -0.203 1.00 0.00 C ATOM 309 C TYR A 23 3.157 4.851 0.857 1.00 0.00 C ATOM 310 O TYR A 23 2.914 4.542 2.005 1.00 0.00 O ATOM 311 CB TYR A 23 0.944 5.817 0.191 1.00 0.00 C ATOM 312 CG TYR A 23 0.794 6.863 -0.910 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.639 7.952 -0.949 1.00 0.00 C ATOM 314 CD2 TYR A 23 -0.184 6.730 -1.873 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.510 8.896 -1.940 1.00 0.00 C ATOM 316 CE2 TYR A 23 -0.314 7.674 -2.865 1.00 0.00 C ATOM 317 CZ TYR A 23 0.532 8.764 -2.906 1.00 0.00 C ATOM 318 OH TYR A 23 0.404 9.711 -3.901 1.00 0.00 O ATOM 0 H TYR A 23 1.137 2.972 0.388 1.00 0.00 H new ATOM 0 HA TYR A 23 2.562 5.068 -1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.000 5.294 0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.197 6.300 1.135 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.406 8.064 -0.197 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.851 5.881 -1.848 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.177 9.745 -1.963 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.082 7.562 -3.616 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.333 9.462 -4.497 1.00 0.00 H new ATOM 328 N ASN A 24 4.340 5.236 0.444 1.00 0.00 N ATOM 329 CA ASN A 24 5.514 5.320 1.377 1.00 0.00 C ATOM 330 C ASN A 24 5.980 6.776 1.259 1.00 0.00 C ATOM 331 O ASN A 24 7.131 7.065 0.994 1.00 0.00 O ATOM 332 CB ASN A 24 6.620 4.339 0.907 1.00 0.00 C ATOM 333 CG ASN A 24 7.573 4.021 2.047 1.00 0.00 C ATOM 334 OD1 ASN A 24 8.333 2.982 1.895 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.646 4.687 3.062 1.00 0.00 N flip ATOM 0 H ASN A 24 4.548 5.501 -0.519 1.00 0.00 H new ATOM 0 HA ASN A 24 5.272 5.052 2.405 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.165 3.419 0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.172 4.777 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.047 5.504 3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.306 4.428 3.795 1.00 0.00 H new ATOM 342 N GLY A 25 5.032 7.656 1.470 1.00 0.00 N ATOM 343 CA GLY A 25 5.270 9.114 1.390 1.00 0.00 C ATOM 344 C GLY A 25 4.922 9.468 -0.063 1.00 0.00 C ATOM 345 O GLY A 25 4.258 10.446 -0.348 1.00 0.00 O ATOM 0 H GLY A 25 4.071 7.404 1.702 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.643 9.660 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.305 9.363 1.625 1.00 0.00 H new ATOM 349 N ILE A 26 5.413 8.615 -0.927 1.00 0.00 N ATOM 350 CA ILE A 26 5.228 8.703 -2.395 1.00 0.00 C ATOM 351 C ILE A 26 4.841 7.266 -2.802 1.00 0.00 C ATOM 352 O ILE A 26 5.292 6.327 -2.173 1.00 0.00 O ATOM 353 CB ILE A 26 6.555 9.125 -3.075 1.00 0.00 C ATOM 354 CG1 ILE A 26 7.834 8.774 -2.241 1.00 0.00 C ATOM 355 CG2 ILE A 26 6.510 10.642 -3.294 1.00 0.00 C ATOM 356 CD1 ILE A 26 8.130 7.262 -2.292 1.00 0.00 C ATOM 0 H ILE A 26 5.971 7.810 -0.643 1.00 0.00 H new ATOM 0 HA ILE A 26 4.480 9.439 -2.690 1.00 0.00 H new ATOM 0 HB ILE A 26 6.633 8.569 -4.009 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.689 9.329 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.694 9.086 -1.206 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.434 10.968 -3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.663 10.892 -3.932 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.402 11.145 -2.333 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.023 7.046 -1.705 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.284 6.712 -1.881 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.293 6.958 -3.326 1.00 0.00 H new ATOM 368 N PRO A 27 4.033 7.102 -3.822 1.00 0.00 N ATOM 369 CA PRO A 27 3.468 5.774 -4.175 1.00 0.00 C ATOM 370 C PRO A 27 4.558 4.777 -4.600 1.00 0.00 C ATOM 371 O PRO A 27 5.721 5.119 -4.711 1.00 0.00 O ATOM 372 CB PRO A 27 2.470 6.044 -5.281 1.00 0.00 C ATOM 373 CG PRO A 27 2.788 7.402 -5.822 1.00 0.00 C ATOM 374 CD PRO A 27 3.564 8.164 -4.752 1.00 0.00 C ATOM 0 HA PRO A 27 2.989 5.302 -3.317 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.544 5.288 -6.063 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.450 6.008 -4.899 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.378 7.320 -6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.872 7.934 -6.080 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.400 8.716 -5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.932 8.891 -4.242 1.00 0.00 H new ATOM 382 N CYS A 28 4.122 3.567 -4.825 1.00 0.00 N ATOM 383 CA CYS A 28 5.039 2.458 -5.248 1.00 0.00 C ATOM 384 C CYS A 28 4.265 1.527 -6.193 1.00 0.00 C ATOM 385 O CYS A 28 4.550 0.349 -6.285 1.00 0.00 O ATOM 386 CB CYS A 28 5.516 1.692 -3.984 1.00 0.00 C ATOM 387 SG CYS A 28 5.801 2.673 -2.489 1.00 0.00 S ATOM 0 H CYS A 28 3.145 3.290 -4.732 1.00 0.00 H new ATOM 0 HA CYS A 28 5.914 2.848 -5.768 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.775 0.927 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.442 1.174 -4.231 1.00 0.00 H new ATOM 392 N ALA A 29 3.301 2.112 -6.868 1.00 0.00 N ATOM 393 CA ALA A 29 2.427 1.376 -7.839 1.00 0.00 C ATOM 394 C ALA A 29 1.537 0.359 -7.108 1.00 0.00 C ATOM 395 O ALA A 29 1.655 0.188 -5.910 1.00 0.00 O ATOM 396 CB ALA A 29 3.309 0.647 -8.887 1.00 0.00 C ATOM 0 H ALA A 29 3.078 3.104 -6.782 1.00 0.00 H new ATOM 0 HA ALA A 29 1.783 2.097 -8.343 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.671 0.113 -9.591 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.912 1.377 -9.426 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.964 -0.062 -8.381 1.00 0.00 H new ATOM 402 N GLU A 30 0.675 -0.275 -7.867 1.00 0.00 N ATOM 403 CA GLU A 30 -0.281 -1.305 -7.340 1.00 0.00 C ATOM 404 C GLU A 30 -1.327 -0.674 -6.409 1.00 0.00 C ATOM 405 O GLU A 30 -0.993 -0.025 -5.435 1.00 0.00 O ATOM 406 CB GLU A 30 0.502 -2.408 -6.566 1.00 0.00 C ATOM 407 CG GLU A 30 -0.439 -3.591 -6.243 1.00 0.00 C ATOM 408 CD GLU A 30 0.220 -4.470 -5.167 1.00 0.00 C ATOM 409 OE1 GLU A 30 0.010 -4.160 -4.005 1.00 0.00 O ATOM 410 OE2 GLU A 30 0.895 -5.401 -5.570 1.00 0.00 O ATOM 0 H GLU A 30 0.592 -0.114 -8.871 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.800 -1.746 -8.191 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.345 -2.755 -7.163 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.913 -1.996 -5.644 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.402 -3.222 -5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.632 -4.176 -7.142 1.00 0.00 H new