USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 Set 1.1: A 30 SER OG : rot -43:sc= 0.751 USER MOD Set 1.2: A 35 THR OG1 : rot 170:sc= -1.6 USER MOD Single : A 8 ASN : amide:sc= -0.0995 K(o=-0.1,f=-1.1!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.047 USER MOD Single : A 23 ASN : amide:sc= -0.0304 K(o=-0.03,f=-0.7) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.8! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.238 1.295 3.979 1.00 0.00 N ATOM 2 CA ASN A 8 -6.491 1.418 5.405 1.00 0.00 C ATOM 3 C ASN A 8 -6.512 0.025 6.037 1.00 0.00 C ATOM 4 O ASN A 8 -7.026 -0.151 7.141 1.00 0.00 O ATOM 5 CB ASN A 8 -7.845 2.078 5.670 1.00 0.00 C ATOM 6 CG ASN A 8 -7.738 3.602 5.585 1.00 0.00 C ATOM 7 OD1 ASN A 8 -6.747 4.204 5.966 1.00 0.00 O ATOM 8 ND2 ASN A 8 -8.812 4.193 5.067 1.00 0.00 N ATOM 0 HA ASN A 8 -5.700 2.033 5.835 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.576 1.720 4.945 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.207 1.790 6.657 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.838 5.208 4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.609 3.631 4.767 1.00 0.00 H new ATOM 15 N GLY A 9 -5.949 -0.928 5.310 1.00 0.00 N ATOM 16 CA GLY A 9 -5.897 -2.300 5.787 1.00 0.00 C ATOM 17 C GLY A 9 -6.047 -3.288 4.628 1.00 0.00 C ATOM 18 O GLY A 9 -5.214 -4.177 4.453 1.00 0.00 O ATOM 0 H GLY A 9 -5.525 -0.778 4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.951 -2.475 6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.690 -2.466 6.516 1.00 0.00 H new ATOM 22 N LEU A 10 -7.115 -3.101 3.866 1.00 0.00 N ATOM 23 CA LEU A 10 -7.385 -3.965 2.730 1.00 0.00 C ATOM 24 C LEU A 10 -6.192 -3.928 1.772 1.00 0.00 C ATOM 25 O LEU A 10 -5.952 -2.918 1.112 1.00 0.00 O ATOM 26 CB LEU A 10 -8.713 -3.585 2.072 1.00 0.00 C ATOM 27 CG LEU A 10 -9.969 -3.817 2.915 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.861 -2.574 2.922 1.00 0.00 C ATOM 29 CD2 LEU A 10 -10.724 -5.062 2.444 1.00 0.00 C ATOM 0 H LEU A 10 -7.804 -2.363 4.014 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.501 -4.998 3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.672 -2.530 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.812 -4.150 1.145 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.661 -3.998 3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.747 -2.765 3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.309 -1.733 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.164 -2.338 1.902 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.612 -5.204 3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -11.021 -4.935 1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.078 -5.935 2.533 1.00 0.00 H new ATOM 41 N PRO A 11 -5.456 -5.071 1.726 1.00 0.00 N ATOM 42 CA PRO A 11 -4.295 -5.179 0.860 1.00 0.00 C ATOM 43 C PRO A 11 -4.714 -5.349 -0.601 1.00 0.00 C ATOM 44 O PRO A 11 -4.529 -6.416 -1.184 1.00 0.00 O ATOM 45 CB PRO A 11 -3.514 -6.368 1.396 1.00 0.00 C ATOM 46 CG PRO A 11 -4.494 -7.162 2.244 1.00 0.00 C ATOM 47 CD PRO A 11 -5.711 -6.286 2.494 1.00 0.00 C ATOM 0 HA PRO A 11 -3.680 -4.279 0.867 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.120 -6.976 0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.661 -6.039 1.990 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.783 -8.081 1.734 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.033 -7.453 3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.627 -6.777 2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.830 -6.066 3.555 1.00 0.00 H new ATOM 55 N VAL A 12 -5.270 -4.280 -1.152 1.00 0.00 N ATOM 56 CA VAL A 12 -5.718 -4.297 -2.534 1.00 0.00 C ATOM 57 C VAL A 12 -5.271 -3.008 -3.226 1.00 0.00 C ATOM 58 O VAL A 12 -5.837 -2.619 -4.248 1.00 0.00 O ATOM 59 CB VAL A 12 -7.231 -4.514 -2.592 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.596 -5.944 -2.187 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.965 -3.493 -1.720 1.00 0.00 C ATOM 0 H VAL A 12 -5.420 -3.396 -0.666 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.264 -5.129 -3.072 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.551 -4.366 -3.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.677 -6.071 -2.237 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.116 -6.648 -2.866 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.255 -6.132 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.039 -3.669 -1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.637 -3.595 -0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.743 -2.486 -2.073 1.00 0.00 H new ATOM 71 N CYS A 13 -4.262 -2.379 -2.642 1.00 0.00 N ATOM 72 CA CYS A 13 -3.734 -1.141 -3.189 1.00 0.00 C ATOM 73 C CYS A 13 -3.156 -1.436 -4.575 1.00 0.00 C ATOM 74 O CYS A 13 -3.369 -0.673 -5.516 1.00 0.00 O ATOM 75 CB CYS A 13 -2.695 -0.509 -2.261 1.00 0.00 C ATOM 76 SG CYS A 13 -3.392 0.462 -0.876 1.00 0.00 S ATOM 0 H CYS A 13 -3.796 -2.704 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.537 -0.409 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.066 -1.299 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.048 0.140 -2.851 1.00 0.00 H new ATOM 81 N GLY A 14 -2.436 -2.545 -4.657 1.00 0.00 N ATOM 82 CA GLY A 14 -1.826 -2.951 -5.912 1.00 0.00 C ATOM 83 C GLY A 14 -0.422 -2.363 -6.054 1.00 0.00 C ATOM 84 O GLY A 14 0.300 -2.690 -6.995 1.00 0.00 O ATOM 0 H GLY A 14 -2.261 -3.175 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.775 -4.039 -5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.447 -2.623 -6.745 1.00 0.00 H new ATOM 88 N GLU A 15 -0.075 -1.506 -5.106 1.00 0.00 N ATOM 89 CA GLU A 15 1.230 -0.868 -5.114 1.00 0.00 C ATOM 90 C GLU A 15 1.996 -1.212 -3.835 1.00 0.00 C ATOM 91 O GLU A 15 1.411 -1.281 -2.755 1.00 0.00 O ATOM 92 CB GLU A 15 1.100 0.646 -5.284 1.00 0.00 C ATOM 93 CG GLU A 15 0.131 0.991 -6.417 1.00 0.00 C ATOM 94 CD GLU A 15 0.850 0.997 -7.769 1.00 0.00 C ATOM 95 OE1 GLU A 15 1.451 2.014 -8.146 1.00 0.00 O ATOM 96 OE2 GLU A 15 0.769 -0.105 -8.435 1.00 0.00 O ATOM 0 H GLU A 15 -0.676 -1.238 -4.326 1.00 0.00 H new ATOM 0 HA GLU A 15 1.793 -1.249 -5.966 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.749 1.091 -4.353 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.079 1.077 -5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.684 0.267 -6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.316 1.968 -6.234 1.00 0.00 H new ATOM 104 N THR A 16 3.295 -1.420 -3.999 1.00 0.00 N ATOM 105 CA THR A 16 4.147 -1.756 -2.871 1.00 0.00 C ATOM 106 C THR A 16 4.834 -0.500 -2.329 1.00 0.00 C ATOM 107 O THR A 16 4.678 0.587 -2.885 1.00 0.00 O ATOM 108 CB THR A 16 5.130 -2.837 -3.326 1.00 0.00 C ATOM 109 OG1 THR A 16 4.421 -3.545 -4.338 1.00 0.00 O ATOM 110 CG2 THR A 16 5.386 -3.887 -2.244 1.00 0.00 C ATOM 0 H THR A 16 3.778 -1.362 -4.896 1.00 0.00 H new ATOM 0 HA THR A 16 3.564 -2.155 -2.040 1.00 0.00 H new ATOM 0 HB THR A 16 6.074 -2.374 -3.612 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.986 -4.264 -4.691 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.090 -4.630 -2.618 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.803 -3.404 -1.360 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.448 -4.376 -1.982 1.00 0.00 H new ATOM 118 N CYS A 17 5.580 -0.690 -1.251 1.00 0.00 N ATOM 119 CA CYS A 17 6.291 0.413 -0.628 1.00 0.00 C ATOM 120 C CYS A 17 7.529 -0.148 0.073 1.00 0.00 C ATOM 121 O CYS A 17 7.565 -0.243 1.298 1.00 0.00 O ATOM 122 CB CYS A 17 5.393 1.191 0.337 1.00 0.00 C ATOM 123 SG CYS A 17 4.659 0.188 1.681 1.00 0.00 S ATOM 0 H CYS A 17 5.708 -1.592 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 17 6.599 1.128 -1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.975 1.998 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.588 1.655 -0.232 1.00 0.00 H new ATOM 128 N VAL A 18 8.516 -0.506 -0.736 1.00 0.00 N ATOM 129 CA VAL A 18 9.754 -1.055 -0.211 1.00 0.00 C ATOM 130 C VAL A 18 10.645 0.088 0.282 1.00 0.00 C ATOM 131 O VAL A 18 11.533 -0.123 1.107 1.00 0.00 O ATOM 132 CB VAL A 18 10.432 -1.927 -1.269 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.475 -2.848 -0.635 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.397 -2.731 -2.060 1.00 0.00 C ATOM 0 H VAL A 18 8.483 -0.426 -1.752 1.00 0.00 H new ATOM 0 HA VAL A 18 9.552 -1.702 0.642 1.00 0.00 H new ATOM 0 HB VAL A 18 10.949 -1.268 -1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.942 -3.457 -1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.237 -2.247 -0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.991 -3.497 0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.904 -3.343 -2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.840 -3.375 -1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.709 -2.048 -2.558 1.00 0.00 H new ATOM 144 N GLY A 19 10.378 1.274 -0.245 1.00 0.00 N ATOM 145 CA GLY A 19 11.143 2.450 0.131 1.00 0.00 C ATOM 146 C GLY A 19 10.379 3.300 1.149 1.00 0.00 C ATOM 147 O GLY A 19 10.939 4.229 1.731 1.00 0.00 O ATOM 0 H GLY A 19 9.642 1.445 -0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.101 2.145 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.360 3.046 -0.756 1.00 0.00 H new ATOM 151 N GLY A 20 9.115 2.952 1.331 1.00 0.00 N ATOM 152 CA GLY A 20 8.269 3.671 2.268 1.00 0.00 C ATOM 153 C GLY A 20 7.391 4.693 1.543 1.00 0.00 C ATOM 154 O GLY A 20 6.866 5.617 2.163 1.00 0.00 O ATOM 0 H GLY A 20 8.655 2.181 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.639 2.965 2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.889 4.178 3.007 1.00 0.00 H new ATOM 158 N THR A 21 7.260 4.493 0.239 1.00 0.00 N ATOM 159 CA THR A 21 6.457 5.386 -0.577 1.00 0.00 C ATOM 160 C THR A 21 5.608 4.585 -1.567 1.00 0.00 C ATOM 161 O THR A 21 6.016 4.368 -2.707 1.00 0.00 O ATOM 162 CB THR A 21 7.397 6.385 -1.254 1.00 0.00 C ATOM 163 OG1 THR A 21 7.958 7.122 -0.170 1.00 0.00 O ATOM 164 CG2 THR A 21 6.645 7.436 -2.071 1.00 0.00 C ATOM 0 H THR A 21 7.697 3.726 -0.271 1.00 0.00 H new ATOM 0 HA THR A 21 5.749 5.947 0.033 1.00 0.00 H new ATOM 0 HB THR A 21 8.090 5.849 -1.903 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.582 7.792 -0.519 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.359 8.120 -2.530 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.063 6.943 -2.850 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.976 7.995 -1.417 1.00 0.00 H new ATOM 172 N CYS A 22 4.442 4.166 -1.095 1.00 0.00 N ATOM 173 CA CYS A 22 3.533 3.393 -1.923 1.00 0.00 C ATOM 174 C CYS A 22 3.519 4.009 -3.324 1.00 0.00 C ATOM 175 O CYS A 22 3.346 3.301 -4.316 1.00 0.00 O ATOM 176 CB CYS A 22 2.131 3.327 -1.316 1.00 0.00 C ATOM 177 SG CYS A 22 1.634 4.814 -0.370 1.00 0.00 S ATOM 0 H CYS A 22 4.107 4.348 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 22 3.880 2.362 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.410 3.166 -2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.075 2.460 -0.658 1.00 0.00 H new ATOM 182 N ASN A 23 3.704 5.320 -3.361 1.00 0.00 N ATOM 183 CA ASN A 23 3.715 6.039 -4.625 1.00 0.00 C ATOM 184 C ASN A 23 2.275 6.266 -5.089 1.00 0.00 C ATOM 185 O ASN A 23 2.045 6.884 -6.127 1.00 0.00 O ATOM 186 CB ASN A 23 4.441 5.238 -5.707 1.00 0.00 C ATOM 187 CG ASN A 23 5.267 6.158 -6.608 1.00 0.00 C ATOM 188 OD1 ASN A 23 4.983 7.334 -6.766 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.303 5.559 -7.189 1.00 0.00 N ATOM 0 H ASN A 23 3.847 5.904 -2.537 1.00 0.00 H new ATOM 0 HA ASN A 23 4.232 6.986 -4.471 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.092 4.498 -5.242 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.715 4.690 -6.308 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.916 6.088 -7.810 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.485 4.571 -7.014 1.00 0.00 H new ATOM 196 N THR A 24 1.344 5.752 -4.299 1.00 0.00 N ATOM 197 CA THR A 24 -0.067 5.891 -4.617 1.00 0.00 C ATOM 198 C THR A 24 -0.793 6.647 -3.503 1.00 0.00 C ATOM 199 O THR A 24 -0.424 6.542 -2.334 1.00 0.00 O ATOM 200 CB THR A 24 -0.634 4.493 -4.872 1.00 0.00 C ATOM 201 OG1 THR A 24 -2.027 4.716 -5.076 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.576 3.602 -3.630 1.00 0.00 C ATOM 0 H THR A 24 1.539 5.239 -3.439 1.00 0.00 H new ATOM 0 HA THR A 24 -0.212 6.486 -5.519 1.00 0.00 H new ATOM 0 HB THR A 24 -0.082 4.019 -5.684 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.473 3.861 -5.250 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.991 2.622 -3.866 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.460 3.490 -3.310 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.156 4.058 -2.828 1.00 0.00 H new ATOM 210 N PRO A 25 -1.839 7.413 -3.913 1.00 0.00 N ATOM 211 CA PRO A 25 -2.620 8.186 -2.964 1.00 0.00 C ATOM 212 C PRO A 25 -3.554 7.282 -2.158 1.00 0.00 C ATOM 213 O PRO A 25 -3.654 6.086 -2.429 1.00 0.00 O ATOM 214 CB PRO A 25 -3.365 9.209 -3.806 1.00 0.00 C ATOM 215 CG PRO A 25 -3.336 8.677 -5.230 1.00 0.00 C ATOM 216 CD PRO A 25 -2.304 7.562 -5.289 1.00 0.00 C ATOM 0 HA PRO A 25 -2.001 8.681 -2.216 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.390 9.331 -3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.888 10.187 -3.745 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.319 8.304 -5.518 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.079 9.472 -5.930 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.743 6.636 -5.661 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.483 7.818 -5.959 1.00 0.00 H new ATOM 224 N GLY A 26 -4.216 7.887 -1.182 1.00 0.00 N ATOM 225 CA GLY A 26 -5.138 7.151 -0.334 1.00 0.00 C ATOM 226 C GLY A 26 -4.620 5.739 -0.055 1.00 0.00 C ATOM 227 O GLY A 26 -5.363 4.767 -0.172 1.00 0.00 O ATOM 0 H GLY A 26 -4.132 8.879 -0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.276 7.684 0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.114 7.095 -0.815 1.00 0.00 H new ATOM 231 N CYS A 27 -3.347 5.672 0.309 1.00 0.00 N ATOM 232 CA CYS A 27 -2.721 4.395 0.605 1.00 0.00 C ATOM 233 C CYS A 27 -2.068 4.489 1.986 1.00 0.00 C ATOM 234 O CYS A 27 -1.622 5.561 2.394 1.00 0.00 O ATOM 235 CB CYS A 27 -1.713 3.995 -0.475 1.00 0.00 C ATOM 236 SG CYS A 27 0.002 3.770 0.120 1.00 0.00 S ATOM 0 H CYS A 27 -2.733 6.481 0.405 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.477 3.610 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.047 3.066 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.715 4.757 -1.254 1.00 0.00 H new ATOM 241 N THR A 28 -2.034 3.354 2.668 1.00 0.00 N ATOM 242 CA THR A 28 -1.444 3.295 3.994 1.00 0.00 C ATOM 243 C THR A 28 -0.274 2.310 4.014 1.00 0.00 C ATOM 244 O THR A 28 -0.369 1.239 4.612 1.00 0.00 O ATOM 245 CB THR A 28 -2.552 2.943 4.989 1.00 0.00 C ATOM 246 OG1 THR A 28 -1.970 3.205 6.263 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.856 1.445 5.020 1.00 0.00 C ATOM 0 H THR A 28 -2.406 2.468 2.327 1.00 0.00 H new ATOM 0 HA THR A 28 -1.022 4.258 4.282 1.00 0.00 H new ATOM 0 HB THR A 28 -3.458 3.492 4.733 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.621 3.005 6.968 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.649 1.250 5.742 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.177 1.118 4.031 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.959 0.898 5.309 1.00 0.00 H new ATOM 255 N CYS A 29 0.804 2.707 3.354 1.00 0.00 N ATOM 256 CA CYS A 29 1.991 1.872 3.288 1.00 0.00 C ATOM 257 C CYS A 29 2.123 1.119 4.613 1.00 0.00 C ATOM 258 O CYS A 29 2.290 1.733 5.666 1.00 0.00 O ATOM 259 CB CYS A 29 3.242 2.693 2.971 1.00 0.00 C ATOM 260 SG CYS A 29 4.816 1.763 3.069 1.00 0.00 S ATOM 0 H CYS A 29 0.880 3.596 2.860 1.00 0.00 H new ATOM 0 HA CYS A 29 1.890 1.155 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.143 3.107 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.291 3.536 3.660 1.00 0.00 H new ATOM 265 N SER A 30 2.043 -0.200 4.519 1.00 0.00 N ATOM 266 CA SER A 30 2.151 -1.043 5.696 1.00 0.00 C ATOM 267 C SER A 30 3.346 -1.988 5.556 1.00 0.00 C ATOM 268 O SER A 30 3.755 -2.625 6.525 1.00 0.00 O ATOM 269 CB SER A 30 0.866 -1.842 5.922 1.00 0.00 C ATOM 270 OG SER A 30 0.795 -2.988 5.077 1.00 0.00 O ATOM 0 H SER A 30 1.904 -0.706 3.644 1.00 0.00 H new ATOM 0 HA SER A 30 2.304 -0.400 6.563 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.813 -2.156 6.964 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.003 -1.202 5.738 1.00 0.00 H new ATOM 0 HG SER A 30 1.078 -2.744 4.171 1.00 0.00 H new ATOM 276 N TRP A 31 3.872 -2.049 4.341 1.00 0.00 N ATOM 277 CA TRP A 31 5.012 -2.906 4.061 1.00 0.00 C ATOM 278 C TRP A 31 4.586 -4.354 4.307 1.00 0.00 C ATOM 279 O TRP A 31 3.913 -4.649 5.293 1.00 0.00 O ATOM 280 CB TRP A 31 6.226 -2.490 4.894 1.00 0.00 C ATOM 281 CG TRP A 31 7.492 -2.247 4.070 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.996 -1.075 3.657 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.400 -3.252 3.570 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.157 -1.251 2.932 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.410 -2.617 2.878 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.368 -4.652 3.700 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.464 -3.301 2.261 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.429 -5.321 3.078 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.453 -4.696 2.377 1.00 0.00 C ATOM 0 H TRP A 31 3.530 -1.519 3.540 1.00 0.00 H new ATOM 0 HA TRP A 31 5.324 -2.807 3.021 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.982 -1.581 5.444 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.429 -3.265 5.633 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.549 -0.114 3.866 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.725 -0.515 2.513 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.587 -5.170 4.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.244 -2.781 1.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.453 -6.398 3.148 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.237 -5.284 1.923 1.00 0.00 H new ATOM 300 N PRO A 32 5.007 -5.244 3.367 1.00 0.00 N ATOM 301 CA PRO A 32 5.800 -4.811 2.230 1.00 0.00 C ATOM 302 C PRO A 32 4.932 -4.083 1.201 1.00 0.00 C ATOM 303 O PRO A 32 5.442 -3.321 0.380 1.00 0.00 O ATOM 304 CB PRO A 32 6.429 -6.083 1.682 1.00 0.00 C ATOM 305 CG PRO A 32 5.603 -7.230 2.240 1.00 0.00 C ATOM 306 CD PRO A 32 4.739 -6.679 3.364 1.00 0.00 C ATOM 0 HA PRO A 32 6.568 -4.088 2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.416 -6.087 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.471 -6.167 1.989 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.981 -7.667 1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.252 -8.023 2.611 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.683 -6.884 3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.998 -7.132 4.321 1.00 0.00 H new ATOM 314 N VAL A 33 3.635 -4.342 1.279 1.00 0.00 N ATOM 315 CA VAL A 33 2.692 -3.721 0.365 1.00 0.00 C ATOM 316 C VAL A 33 1.758 -2.798 1.152 1.00 0.00 C ATOM 317 O VAL A 33 1.462 -3.058 2.317 1.00 0.00 O ATOM 318 CB VAL A 33 1.943 -4.796 -0.426 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.557 -4.285 -1.815 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.770 -6.080 -0.523 1.00 0.00 C ATOM 0 H VAL A 33 3.215 -4.974 1.961 1.00 0.00 H new ATOM 0 HA VAL A 33 3.217 -3.106 -0.366 1.00 0.00 H new ATOM 0 HB VAL A 33 1.024 -5.029 0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.026 -5.068 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.912 -3.412 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.457 -4.010 -2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.216 -6.828 -1.090 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.713 -5.868 -1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.971 -6.460 0.479 1.00 0.00 H new ATOM 330 N CYS A 34 1.321 -1.741 0.483 1.00 0.00 N ATOM 331 CA CYS A 34 0.428 -0.780 1.105 1.00 0.00 C ATOM 332 C CYS A 34 -0.915 -1.468 1.365 1.00 0.00 C ATOM 333 O CYS A 34 -1.099 -2.631 1.007 1.00 0.00 O ATOM 334 CB CYS A 34 0.267 0.479 0.250 1.00 0.00 C ATOM 335 SG CYS A 34 -1.399 0.711 -0.469 1.00 0.00 S ATOM 0 H CYS A 34 1.569 -1.530 -0.484 1.00 0.00 H new ATOM 0 HA CYS A 34 0.853 -0.446 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.508 1.349 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.996 0.447 -0.560 1.00 0.00 H new ATOM 340 N THR A 35 -1.816 -0.722 1.984 1.00 0.00 N ATOM 341 CA THR A 35 -3.135 -1.245 2.296 1.00 0.00 C ATOM 342 C THR A 35 -4.181 -0.131 2.229 1.00 0.00 C ATOM 343 O THR A 35 -3.865 1.036 2.461 1.00 0.00 O ATOM 344 CB THR A 35 -3.062 -1.930 3.662 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.102 -1.162 4.383 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.441 -3.325 3.586 1.00 0.00 C ATOM 0 H THR A 35 -1.659 0.242 2.279 1.00 0.00 H new ATOM 0 HA THR A 35 -3.450 -1.987 1.562 1.00 0.00 H new ATOM 0 HB THR A 35 -4.064 -2.002 4.086 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.108 -1.432 5.325 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.413 -3.766 4.583 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.039 -3.954 2.927 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.427 -3.251 3.194 1.00 0.00 H new ATOM 354 N ARG A 36 -5.405 -0.529 1.913 1.00 0.00 N ATOM 355 CA ARG A 36 -6.499 0.422 1.813 1.00 0.00 C ATOM 356 C ARG A 36 -7.145 0.632 3.184 1.00 0.00 C ATOM 357 O ARG A 36 -7.892 -0.223 3.660 1.00 0.00 O ATOM 358 CB ARG A 36 -7.561 -0.062 0.824 1.00 0.00 C ATOM 359 CG ARG A 36 -7.258 0.434 -0.591 1.00 0.00 C ATOM 360 CD ARG A 36 -8.433 1.237 -1.153 1.00 0.00 C ATOM 361 NE ARG A 36 -9.484 0.320 -1.648 1.00 0.00 N ATOM 362 CZ ARG A 36 -10.415 0.660 -2.548 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.433 1.899 -3.058 1.00 0.00 N ATOM 364 NH2 ARG A 36 -11.329 -0.238 -2.938 1.00 0.00 N ATOM 0 H ARG A 36 -5.663 -1.497 1.723 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.088 1.365 1.453 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.600 -1.151 0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.543 0.294 1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.362 1.054 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.049 -0.416 -1.241 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.842 1.888 -0.380 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.090 1.881 -1.963 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.500 -0.631 -1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.737 2.583 -2.761 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.142 2.158 -3.744 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.316 -1.181 -2.549 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.038 0.021 -3.624 1.00 0.00 H new