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 Set 1.1: A 22 SER OG : rot -140:sc= 1.05 USER MOD Set 1.2: A 27 THR OG1 : rot -104:sc= 1.28 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.155 (180deg=-0.155) USER MOD Single : A 8 THR OG1 : rot 39:sc= 0.0914 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0464 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 -114:sc= 0.624 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.244 7.953 1.335 1.00 0.00 N ATOM 2 CA GLY A 1 3.285 8.945 0.897 1.00 0.00 C ATOM 3 C GLY A 1 2.976 8.856 -0.589 1.00 0.00 C ATOM 4 O GLY A 1 1.848 9.115 -1.005 1.00 0.00 O ATOM 0 H2 GLY A 1 4.415 8.062 2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.361 8.824 1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.670 9.939 1.124 1.00 0.00 H new ATOM 8 N VAL A 2 3.970 8.495 -1.393 1.00 0.00 N ATOM 9 CA VAL A 2 3.775 8.389 -2.836 1.00 0.00 C ATOM 10 C VAL A 2 3.223 7.009 -3.204 1.00 0.00 C ATOM 11 O VAL A 2 3.830 5.988 -2.899 1.00 0.00 O ATOM 12 CB VAL A 2 5.086 8.642 -3.602 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.807 8.929 -5.068 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.872 9.782 -2.970 1.00 0.00 C ATOM 0 H VAL A 2 4.913 8.272 -1.074 1.00 0.00 H new ATOM 0 HA VAL A 2 3.055 9.155 -3.125 1.00 0.00 H new ATOM 0 HB VAL A 2 5.692 7.738 -3.541 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.748 9.105 -5.590 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.298 8.075 -5.515 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.175 9.813 -5.152 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.794 9.942 -3.529 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.273 10.692 -2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.113 9.529 -1.937 1.00 0.00 H new ATOM 24 N PRO A 3 2.049 6.954 -3.844 1.00 0.00 N ATOM 25 CA PRO A 3 1.403 5.694 -4.220 1.00 0.00 C ATOM 26 C PRO A 3 1.996 5.024 -5.461 1.00 0.00 C ATOM 27 O PRO A 3 1.271 4.682 -6.393 1.00 0.00 O ATOM 28 CB PRO A 3 -0.060 6.093 -4.481 1.00 0.00 C ATOM 29 CG PRO A 3 -0.161 7.553 -4.156 1.00 0.00 C ATOM 30 CD PRO A 3 1.232 8.106 -4.227 1.00 0.00 C ATOM 0 HA PRO A 3 1.536 4.953 -3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.335 5.906 -5.519 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.739 5.508 -3.861 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.816 8.063 -4.862 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.586 7.700 -3.163 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.477 8.463 -5.228 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.370 8.946 -3.546 1.00 0.00 H new ATOM 38 N ILE A 4 3.305 4.805 -5.465 1.00 0.00 N ATOM 39 CA ILE A 4 3.949 4.142 -6.601 1.00 0.00 C ATOM 40 C ILE A 4 4.187 2.662 -6.303 1.00 0.00 C ATOM 41 O ILE A 4 5.081 2.036 -6.865 1.00 0.00 O ATOM 42 CB ILE A 4 5.290 4.804 -7.029 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.398 4.618 -5.971 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.080 6.277 -7.340 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.257 5.484 -4.738 1.00 0.00 C ATOM 0 H ILE A 4 3.936 5.070 -4.709 1.00 0.00 H new ATOM 0 HA ILE A 4 3.256 4.250 -7.435 1.00 0.00 H new ATOM 0 HB ILE A 4 5.628 4.298 -7.933 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.413 3.573 -5.663 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.362 4.827 -6.435 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.028 6.725 -7.638 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.360 6.378 -8.152 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.701 6.786 -6.454 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.082 5.281 -4.055 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.275 6.535 -5.027 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.312 5.261 -4.243 1.00 0.00 H new ATOM 57 N CYS A 5 3.371 2.110 -5.417 1.00 0.00 N ATOM 58 CA CYS A 5 3.490 0.707 -5.043 1.00 0.00 C ATOM 59 C CYS A 5 2.657 -0.163 -5.974 1.00 0.00 C ATOM 60 O CYS A 5 3.036 -1.284 -6.296 1.00 0.00 O ATOM 61 CB CYS A 5 3.036 0.510 -3.597 1.00 0.00 C ATOM 62 SG CYS A 5 3.695 1.755 -2.442 1.00 0.00 S ATOM 0 H CYS A 5 2.619 2.611 -4.943 1.00 0.00 H new ATOM 0 HA CYS A 5 4.535 0.411 -5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.947 0.536 -3.561 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.342 -0.481 -3.262 1.00 0.00 H new ATOM 67 N GLY A 6 1.520 0.374 -6.405 1.00 0.00 N ATOM 68 CA GLY A 6 0.643 -0.355 -7.300 1.00 0.00 C ATOM 69 C GLY A 6 -0.073 -1.499 -6.609 1.00 0.00 C ATOM 70 O GLY A 6 -0.366 -2.520 -7.226 1.00 0.00 O ATOM 0 H GLY A 6 1.190 1.305 -6.149 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.094 0.330 -7.719 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.225 -0.746 -8.134 1.00 0.00 H new ATOM 74 N GLU A 7 -0.373 -1.318 -5.328 1.00 0.00 N ATOM 75 CA GLU A 7 -1.072 -2.330 -4.558 1.00 0.00 C ATOM 76 C GLU A 7 -2.232 -1.727 -3.796 1.00 0.00 C ATOM 77 O GLU A 7 -2.130 -0.620 -3.255 1.00 0.00 O ATOM 78 CB GLU A 7 -0.152 -3.022 -3.552 1.00 0.00 C ATOM 79 CG GLU A 7 0.845 -3.991 -4.159 1.00 0.00 C ATOM 80 CD GLU A 7 1.584 -4.789 -3.100 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.257 -4.641 -1.898 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.490 -5.561 -3.459 1.00 0.00 O ATOM 0 H GLU A 7 -0.140 -0.475 -4.803 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.434 -3.064 -5.278 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.396 -2.259 -2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.766 -3.560 -2.830 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.323 -4.675 -4.829 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.564 -3.439 -4.764 1.00 0.00 H new ATOM 89 N THR A 8 -3.317 -2.471 -3.728 1.00 0.00 N ATOM 90 CA THR A 8 -4.487 -2.052 -3.002 1.00 0.00 C ATOM 91 C THR A 8 -4.543 -2.803 -1.682 1.00 0.00 C ATOM 92 O THR A 8 -4.443 -4.030 -1.660 1.00 0.00 O ATOM 93 CB THR A 8 -5.766 -2.325 -3.799 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.732 -3.655 -4.337 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.939 -1.316 -4.926 1.00 0.00 C ATOM 0 H THR A 8 -3.407 -3.383 -4.176 1.00 0.00 H new ATOM 0 HA THR A 8 -4.421 -0.978 -2.828 1.00 0.00 H new ATOM 0 HB THR A 8 -6.615 -2.227 -3.122 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.341 -4.265 -3.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.855 -1.536 -5.474 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.998 -0.311 -4.509 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.088 -1.378 -5.604 1.00 0.00 H new ATOM 103 N CYS A 9 -4.698 -2.085 -0.589 1.00 0.00 N ATOM 104 CA CYS A 9 -4.752 -2.720 0.711 1.00 0.00 C ATOM 105 C CYS A 9 -6.181 -2.778 1.225 1.00 0.00 C ATOM 106 O CYS A 9 -6.480 -2.341 2.333 1.00 0.00 O ATOM 107 CB CYS A 9 -3.826 -2.021 1.712 1.00 0.00 C ATOM 108 SG CYS A 9 -4.266 -0.301 2.117 1.00 0.00 S ATOM 0 H CYS A 9 -4.788 -1.069 -0.574 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.395 -3.744 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.813 -2.601 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.812 -2.034 1.313 1.00 0.00 H new ATOM 113 N THR A 10 -7.062 -3.336 0.407 1.00 0.00 N ATOM 114 CA THR A 10 -8.467 -3.469 0.757 1.00 0.00 C ATOM 115 C THR A 10 -8.644 -4.233 2.068 1.00 0.00 C ATOM 116 O THR A 10 -9.489 -3.883 2.890 1.00 0.00 O ATOM 117 CB THR A 10 -9.236 -4.180 -0.368 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.420 -5.219 -0.926 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.637 -3.199 -1.460 1.00 0.00 C ATOM 0 H THR A 10 -6.824 -3.707 -0.513 1.00 0.00 H new ATOM 0 HA THR A 10 -8.870 -2.465 0.889 1.00 0.00 H new ATOM 0 HB THR A 10 -10.144 -4.611 0.054 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.912 -5.673 -1.642 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.180 -3.728 -2.243 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.276 -2.424 -1.036 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.743 -2.741 -1.884 1.00 0.00 H new ATOM 127 N LEU A 11 -7.831 -5.267 2.262 1.00 0.00 N ATOM 128 CA LEU A 11 -7.889 -6.073 3.480 1.00 0.00 C ATOM 129 C LEU A 11 -6.968 -5.507 4.561 1.00 0.00 C ATOM 130 O LEU A 11 -6.562 -6.224 5.474 1.00 0.00 O ATOM 131 CB LEU A 11 -7.515 -7.536 3.191 1.00 0.00 C ATOM 132 CG LEU A 11 -8.555 -8.362 2.418 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.941 -8.184 3.021 1.00 0.00 C ATOM 134 CD2 LEU A 11 -8.557 -7.999 0.940 1.00 0.00 C ATOM 0 H LEU A 11 -7.123 -5.568 1.592 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.916 -6.038 3.844 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.582 -7.546 2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.319 -8.034 4.141 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.278 -9.413 2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.662 -8.778 2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.931 -8.514 4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.224 -7.132 2.977 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.303 -8.599 0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.797 -6.942 0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.572 -8.195 0.516 1.00 0.00 H new ATOM 146 N GLY A 12 -6.652 -4.218 4.453 1.00 0.00 N ATOM 147 CA GLY A 12 -5.792 -3.565 5.427 1.00 0.00 C ATOM 148 C GLY A 12 -4.411 -4.185 5.511 1.00 0.00 C ATOM 149 O GLY A 12 -3.893 -4.411 6.603 1.00 0.00 O ATOM 0 H GLY A 12 -6.979 -3.610 3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.695 -2.511 5.168 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.264 -3.610 6.408 1.00 0.00 H new ATOM 153 N THR A 13 -3.810 -4.462 4.362 1.00 0.00 N ATOM 154 CA THR A 13 -2.486 -5.061 4.329 1.00 0.00 C ATOM 155 C THR A 13 -1.834 -4.871 2.958 1.00 0.00 C ATOM 156 O THR A 13 -2.515 -4.868 1.929 1.00 0.00 O ATOM 157 CB THR A 13 -2.545 -6.567 4.692 1.00 0.00 C ATOM 158 OG1 THR A 13 -1.221 -7.106 4.803 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.334 -7.359 3.658 1.00 0.00 C ATOM 0 H THR A 13 -4.218 -4.282 3.444 1.00 0.00 H new ATOM 0 HA THR A 13 -1.876 -4.553 5.075 1.00 0.00 H new ATOM 0 HB THR A 13 -3.054 -6.654 5.652 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.273 -8.057 5.034 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.355 -8.411 3.944 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.353 -6.976 3.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.859 -7.258 2.682 1.00 0.00 H new ATOM 167 N CYS A 14 -0.518 -4.700 2.961 1.00 0.00 N ATOM 168 CA CYS A 14 0.252 -4.502 1.739 1.00 0.00 C ATOM 169 C CYS A 14 1.372 -5.523 1.665 1.00 0.00 C ATOM 170 O CYS A 14 1.991 -5.849 2.679 1.00 0.00 O ATOM 171 CB CYS A 14 0.839 -3.091 1.699 1.00 0.00 C ATOM 172 SG CYS A 14 -0.399 -1.761 1.848 1.00 0.00 S ATOM 0 H CYS A 14 0.046 -4.695 3.811 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.413 -4.630 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.564 -2.989 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.383 -2.962 0.763 1.00 0.00 H new ATOM 177 N TYR A 15 1.631 -6.019 0.467 1.00 0.00 N ATOM 178 CA TYR A 15 2.679 -6.993 0.258 1.00 0.00 C ATOM 179 C TYR A 15 3.986 -6.272 -0.014 1.00 0.00 C ATOM 180 O TYR A 15 5.066 -6.752 0.339 1.00 0.00 O ATOM 181 CB TYR A 15 2.329 -7.925 -0.903 1.00 0.00 C ATOM 182 CG TYR A 15 1.133 -8.820 -0.642 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.128 -8.286 -0.394 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.266 -10.203 -0.652 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.216 -9.102 -0.160 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.181 -11.027 -0.419 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.057 -10.471 -0.173 1.00 0.00 C ATOM 188 OH TYR A 15 -2.140 -11.287 0.060 1.00 0.00 O ATOM 0 H TYR A 15 1.124 -5.758 -0.379 1.00 0.00 H new ATOM 0 HA TYR A 15 2.783 -7.603 1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.132 -7.324 -1.790 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.194 -8.549 -1.127 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.257 -7.214 -0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.234 -10.642 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.187 -8.670 0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.302 -12.100 -0.430 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.859 -12.225 0.015 1.00 0.00 H new ATOM 198 N THR A 16 3.874 -5.110 -0.640 1.00 0.00 N ATOM 199 CA THR A 16 5.036 -4.301 -0.962 1.00 0.00 C ATOM 200 C THR A 16 5.637 -3.683 0.311 1.00 0.00 C ATOM 201 O THR A 16 5.140 -2.684 0.856 1.00 0.00 O ATOM 202 CB THR A 16 4.687 -3.214 -2.009 1.00 0.00 C ATOM 203 OG1 THR A 16 5.808 -2.348 -2.233 1.00 0.00 O ATOM 204 CG2 THR A 16 3.475 -2.399 -1.583 1.00 0.00 C ATOM 0 H THR A 16 2.985 -4.706 -0.936 1.00 0.00 H new ATOM 0 HA THR A 16 5.790 -4.951 -1.406 1.00 0.00 H new ATOM 0 HB THR A 16 4.442 -3.724 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.591 -1.445 -1.920 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.258 -1.646 -2.341 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.614 -3.058 -1.470 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.683 -1.908 -0.632 1.00 0.00 H new ATOM 212 N ALA A 17 6.705 -4.314 0.791 1.00 0.00 N ATOM 213 CA ALA A 17 7.388 -3.880 2.000 1.00 0.00 C ATOM 214 C ALA A 17 7.832 -2.428 1.896 1.00 0.00 C ATOM 215 O ALA A 17 8.529 -2.039 0.956 1.00 0.00 O ATOM 216 CB ALA A 17 8.584 -4.777 2.282 1.00 0.00 C ATOM 0 H ALA A 17 7.118 -5.137 0.353 1.00 0.00 H new ATOM 0 HA ALA A 17 6.683 -3.957 2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.085 -4.440 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.245 -5.804 2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.280 -4.730 1.444 1.00 0.00 H new ATOM 222 N GLY A 18 7.419 -1.630 2.867 1.00 0.00 N ATOM 223 CA GLY A 18 7.774 -0.234 2.872 1.00 0.00 C ATOM 224 C GLY A 18 6.585 0.662 2.605 1.00 0.00 C ATOM 225 O GLY A 18 6.584 1.832 2.990 1.00 0.00 O ATOM 0 H GLY A 18 6.842 -1.929 3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.211 0.024 3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.539 -0.053 2.117 1.00 0.00 H new ATOM 229 N CYS A 19 5.571 0.128 1.937 1.00 0.00 N ATOM 230 CA CYS A 19 4.387 0.914 1.624 1.00 0.00 C ATOM 231 C CYS A 19 3.360 0.836 2.748 1.00 0.00 C ATOM 232 O CYS A 19 3.087 -0.238 3.285 1.00 0.00 O ATOM 233 CB CYS A 19 3.767 0.449 0.306 1.00 0.00 C ATOM 234 SG CYS A 19 4.844 0.692 -1.146 1.00 0.00 S ATOM 0 H CYS A 19 5.544 -0.836 1.605 1.00 0.00 H new ATOM 0 HA CYS A 19 4.695 1.954 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.517 -0.609 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.832 0.986 0.146 1.00 0.00 H new ATOM 239 N SER A 20 2.796 1.985 3.092 1.00 0.00 N ATOM 240 CA SER A 20 1.794 2.074 4.139 1.00 0.00 C ATOM 241 C SER A 20 0.409 1.863 3.537 1.00 0.00 C ATOM 242 O SER A 20 0.204 2.100 2.345 1.00 0.00 O ATOM 243 CB SER A 20 1.877 3.438 4.834 1.00 0.00 C ATOM 244 OG SER A 20 1.058 3.479 5.990 1.00 0.00 O ATOM 0 H SER A 20 3.021 2.878 2.653 1.00 0.00 H new ATOM 0 HA SER A 20 1.978 1.299 4.883 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.911 3.645 5.111 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.570 4.221 4.141 1.00 0.00 H new ATOM 0 HG SER A 20 1.133 4.360 6.413 1.00 0.00 H new ATOM 250 N CYS A 21 -0.533 1.406 4.346 1.00 0.00 N ATOM 251 CA CYS A 21 -1.879 1.159 3.858 1.00 0.00 C ATOM 252 C CYS A 21 -2.758 2.399 3.956 1.00 0.00 C ATOM 253 O CYS A 21 -3.432 2.627 4.960 1.00 0.00 O ATOM 254 CB CYS A 21 -2.534 0.001 4.614 1.00 0.00 C ATOM 255 SG CYS A 21 -4.276 -0.304 4.150 1.00 0.00 S ATOM 0 H CYS A 21 -0.392 1.200 5.335 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.786 0.891 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.958 -0.907 4.436 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.485 0.205 5.684 1.00 0.00 H new ATOM 260 N SER A 22 -2.791 3.161 2.880 1.00 0.00 N ATOM 261 CA SER A 22 -3.637 4.331 2.794 1.00 0.00 C ATOM 262 C SER A 22 -4.946 3.876 2.166 1.00 0.00 C ATOM 263 O SER A 22 -5.268 4.248 1.035 1.00 0.00 O ATOM 264 CB SER A 22 -2.965 5.420 1.959 1.00 0.00 C ATOM 265 OG SER A 22 -1.667 5.701 2.459 1.00 0.00 O ATOM 0 H SER A 22 -2.233 2.986 2.044 1.00 0.00 H new ATOM 0 HA SER A 22 -3.817 4.763 3.778 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.899 5.100 0.919 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.571 6.326 1.976 1.00 0.00 H new ATOM 0 HG SER A 22 -1.505 6.667 2.424 1.00 0.00 H new ATOM 271 N TRP A 23 -5.629 2.995 2.909 1.00 0.00 N ATOM 272 CA TRP A 23 -6.878 2.348 2.501 1.00 0.00 C ATOM 273 C TRP A 23 -7.668 3.142 1.463 1.00 0.00 C ATOM 274 O TRP A 23 -8.006 4.307 1.679 1.00 0.00 O ATOM 275 CB TRP A 23 -7.764 2.101 3.721 1.00 0.00 C ATOM 276 CG TRP A 23 -8.773 1.016 3.501 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.536 -0.326 3.491 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.171 1.179 3.230 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.702 -1.012 3.252 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.720 -0.110 3.087 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.012 2.288 3.102 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.072 -0.318 2.823 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.352 2.080 2.838 1.00 0.00 C ATOM 284 CH2 TRP A 23 -12.871 0.787 2.702 1.00 0.00 C ATOM 0 H TRP A 23 -5.317 2.706 3.836 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.590 1.406 2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.136 1.838 4.572 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.282 3.024 3.980 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.571 -0.784 3.648 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -9.795 -2.027 3.205 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.621 3.289 3.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.475 -1.314 2.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.011 2.930 2.735 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.924 0.659 2.497 1.00 0.00 H new ATOM 295 N PRO A 24 -7.968 2.514 0.314 1.00 0.00 N ATOM 296 CA PRO A 24 -7.592 1.137 0.013 1.00 0.00 C ATOM 297 C PRO A 24 -6.345 1.011 -0.876 1.00 0.00 C ATOM 298 O PRO A 24 -6.213 0.042 -1.623 1.00 0.00 O ATOM 299 CB PRO A 24 -8.823 0.667 -0.756 1.00 0.00 C ATOM 300 CG PRO A 24 -9.312 1.884 -1.490 1.00 0.00 C ATOM 301 CD PRO A 24 -8.722 3.096 -0.798 1.00 0.00 C ATOM 0 HA PRO A 24 -7.333 0.571 0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.573 -0.137 -1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.586 0.280 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.005 1.851 -2.535 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.401 1.928 -1.479 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.077 3.667 -1.466 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.498 3.776 -0.446 1.00 0.00 H new ATOM 309 N VAL A 25 -5.437 1.982 -0.816 1.00 0.00 N ATOM 310 CA VAL A 25 -4.233 1.944 -1.649 1.00 0.00 C ATOM 311 C VAL A 25 -2.959 2.036 -0.809 1.00 0.00 C ATOM 312 O VAL A 25 -2.902 2.773 0.167 1.00 0.00 O ATOM 313 CB VAL A 25 -4.237 3.093 -2.688 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.043 2.989 -3.628 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.535 3.102 -3.482 1.00 0.00 C ATOM 0 H VAL A 25 -5.508 2.797 -0.207 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.243 0.985 -2.167 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.159 4.033 -2.141 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.073 3.809 -4.346 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.120 3.045 -3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.081 2.039 -4.161 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.514 3.918 -4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.646 2.154 -4.008 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.376 3.241 -2.803 1.00 0.00 H new ATOM 325 N CYS A 26 -1.932 1.293 -1.198 1.00 0.00 N ATOM 326 CA CYS A 26 -0.670 1.312 -0.480 1.00 0.00 C ATOM 327 C CYS A 26 0.227 2.423 -1.019 1.00 0.00 C ATOM 328 O CYS A 26 0.436 2.533 -2.231 1.00 0.00 O ATOM 329 CB CYS A 26 0.019 -0.042 -0.621 1.00 0.00 C ATOM 330 SG CYS A 26 -1.000 -1.446 -0.065 1.00 0.00 S ATOM 0 H CYS A 26 -1.950 0.671 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.861 1.506 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.291 -0.194 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.946 -0.029 -0.048 1.00 0.00 H new ATOM 335 N THR A 27 0.738 3.255 -0.121 1.00 0.00 N ATOM 336 CA THR A 27 1.592 4.368 -0.506 1.00 0.00 C ATOM 337 C THR A 27 3.004 4.215 0.055 1.00 0.00 C ATOM 338 O THR A 27 3.192 3.939 1.241 1.00 0.00 O ATOM 339 CB THR A 27 1.003 5.708 -0.022 1.00 0.00 C ATOM 340 OG1 THR A 27 0.787 5.664 1.394 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.307 6.015 -0.731 1.00 0.00 C ATOM 0 H THR A 27 0.574 3.178 0.883 1.00 0.00 H new ATOM 0 HA THR A 27 1.643 4.363 -1.595 1.00 0.00 H new ATOM 0 HB THR A 27 1.716 6.498 -0.257 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.168 5.543 1.576 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.701 6.965 -0.371 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.133 6.077 -1.805 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.027 5.223 -0.525 1.00 0.00 H new ATOM 349 N ARG A 28 3.994 4.418 -0.796 1.00 0.00 N ATOM 350 CA ARG A 28 5.381 4.331 -0.386 1.00 0.00 C ATOM 351 C ARG A 28 5.855 5.703 0.057 1.00 0.00 C ATOM 352 O ARG A 28 6.051 6.597 -0.770 1.00 0.00 O ATOM 353 CB ARG A 28 6.253 3.806 -1.532 1.00 0.00 C ATOM 354 CG ARG A 28 7.698 3.556 -1.135 1.00 0.00 C ATOM 355 CD ARG A 28 7.780 2.730 0.138 1.00 0.00 C ATOM 356 NE ARG A 28 9.157 2.393 0.497 1.00 0.00 N ATOM 357 CZ ARG A 28 9.826 1.356 -0.007 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.223 0.513 -0.841 1.00 0.00 N ATOM 359 NH2 ARG A 28 11.093 1.150 0.341 1.00 0.00 N ATOM 0 H ARG A 28 3.860 4.646 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 28 5.467 3.631 0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.823 2.878 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.230 4.523 -2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.216 3.038 -1.942 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.208 4.508 -0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.319 3.283 0.957 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.206 1.812 0.010 1.00 0.00 H new ATOM 0 HE ARG A 28 9.635 2.988 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.246 0.659 -1.096 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.737 -0.280 -1.225 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.552 1.785 0.993 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.605 0.357 -0.044 1.00 0.00 H new ATOM 373 N ASN A 29 6.010 5.865 1.366 1.00 0.00 N ATOM 374 CA ASN A 29 6.440 7.132 1.949 1.00 0.00 C ATOM 375 C ASN A 29 5.527 8.266 1.488 1.00 0.00 C ATOM 376 O ASN A 29 5.973 9.391 1.271 1.00 0.00 O ATOM 377 CB ASN A 29 7.899 7.443 1.581 1.00 0.00 C ATOM 378 CG ASN A 29 8.889 6.472 2.203 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.872 5.271 1.923 1.00 0.00 O ATOM 380 ND2 ASN A 29 9.764 6.986 3.054 1.00 0.00 N ATOM 0 H ASN A 29 5.843 5.127 2.050 1.00 0.00 H new ATOM 0 HA ASN A 29 6.374 7.043 3.033 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.007 7.419 0.497 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.141 8.456 1.903 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.454 6.383 3.502 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.748 7.985 3.261 1.00 0.00 H new TER 387 ASN A 29