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 Single : A 8 ASN : amide:sc= -0.0068 X(o=-0.0068,f=-0.46) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.21) USER MOD Single : A 24 THR OG1 : rot -44:sc= -2.74 USER MOD Single : A 28 THR OG1 : rot 23:sc= 0.181 USER MOD Single : A 30 SER OG : rot -8:sc= 0.233 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.450 1.378 3.923 1.00 0.00 N ATOM 2 CA ASN A 8 -6.782 1.512 5.331 1.00 0.00 C ATOM 3 C ASN A 8 -6.609 0.159 6.024 1.00 0.00 C ATOM 4 O ASN A 8 -7.177 -0.075 7.090 1.00 0.00 O ATOM 5 CB ASN A 8 -8.236 1.954 5.514 1.00 0.00 C ATOM 6 CG ASN A 8 -8.404 3.438 5.182 1.00 0.00 C ATOM 7 OD1 ASN A 8 -7.608 4.281 5.563 1.00 0.00 O ATOM 8 ND2 ASN A 8 -9.483 3.710 4.454 1.00 0.00 N ATOM 0 HA ASN A 8 -6.119 2.262 5.763 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.884 1.358 4.872 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.549 1.770 6.542 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.685 4.672 4.181 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.109 2.957 4.168 1.00 0.00 H new ATOM 15 N GLY A 9 -5.822 -0.696 5.389 1.00 0.00 N ATOM 16 CA GLY A 9 -5.565 -2.021 5.930 1.00 0.00 C ATOM 17 C GLY A 9 -5.715 -3.093 4.850 1.00 0.00 C ATOM 18 O GLY A 9 -4.935 -4.042 4.799 1.00 0.00 O ATOM 0 H GLY A 9 -5.353 -0.498 4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.559 -2.058 6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.257 -2.224 6.748 1.00 0.00 H new ATOM 22 N LEU A 10 -6.725 -2.907 4.012 1.00 0.00 N ATOM 23 CA LEU A 10 -6.988 -3.847 2.936 1.00 0.00 C ATOM 24 C LEU A 10 -5.786 -3.880 1.989 1.00 0.00 C ATOM 25 O LEU A 10 -5.495 -2.893 1.315 1.00 0.00 O ATOM 26 CB LEU A 10 -8.309 -3.510 2.241 1.00 0.00 C ATOM 27 CG LEU A 10 -9.553 -3.506 3.132 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.357 -2.218 2.945 1.00 0.00 C ATOM 29 CD2 LEU A 10 -10.405 -4.754 2.888 1.00 0.00 C ATOM 0 H LEU A 10 -7.371 -2.119 4.057 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.111 -4.855 3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.214 -2.527 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.466 -4.227 1.435 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.229 -3.535 4.172 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.236 -2.241 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.737 -1.361 3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.672 -2.134 1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.283 -4.727 3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.722 -4.780 1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.818 -5.645 3.111 1.00 0.00 H new ATOM 41 N PRO A 11 -5.103 -5.056 1.967 1.00 0.00 N ATOM 42 CA PRO A 11 -3.940 -5.230 1.114 1.00 0.00 C ATOM 43 C PRO A 11 -4.354 -5.405 -0.347 1.00 0.00 C ATOM 44 O PRO A 11 -4.139 -6.463 -0.936 1.00 0.00 O ATOM 45 CB PRO A 11 -3.219 -6.444 1.677 1.00 0.00 C ATOM 46 CG PRO A 11 -4.242 -7.180 2.527 1.00 0.00 C ATOM 47 CD PRO A 11 -5.419 -6.245 2.752 1.00 0.00 C ATOM 0 HA PRO A 11 -3.285 -4.359 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.845 -7.082 0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.358 -6.144 2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.569 -8.092 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.804 -7.478 3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.354 -6.699 2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.536 -6.003 3.808 1.00 0.00 H new ATOM 55 N VAL A 12 -4.939 -4.349 -0.893 1.00 0.00 N ATOM 56 CA VAL A 12 -5.385 -4.371 -2.276 1.00 0.00 C ATOM 57 C VAL A 12 -5.052 -3.032 -2.937 1.00 0.00 C ATOM 58 O VAL A 12 -5.662 -2.661 -3.938 1.00 0.00 O ATOM 59 CB VAL A 12 -6.874 -4.715 -2.341 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.134 -6.129 -1.816 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.709 -3.685 -1.576 1.00 0.00 C ATOM 0 H VAL A 12 -5.115 -3.472 -0.402 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.861 -5.148 -2.833 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.179 -4.684 -3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.200 -6.348 -1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.583 -6.849 -2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.805 -6.198 -0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.764 -3.953 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.399 -3.669 -0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.559 -2.698 -2.013 1.00 0.00 H new ATOM 71 N CYS A 13 -4.085 -2.343 -2.350 1.00 0.00 N ATOM 72 CA CYS A 13 -3.663 -1.053 -2.868 1.00 0.00 C ATOM 73 C CYS A 13 -3.213 -1.242 -4.319 1.00 0.00 C ATOM 74 O CYS A 13 -3.526 -0.423 -5.182 1.00 0.00 O ATOM 75 CB CYS A 13 -2.563 -0.428 -2.008 1.00 0.00 C ATOM 76 SG CYS A 13 -1.814 1.090 -2.702 1.00 0.00 S ATOM 0 H CYS A 13 -3.581 -2.654 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.500 -0.355 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.977 -0.196 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.777 -1.167 -1.856 1.00 0.00 H new ATOM 81 N GLY A 14 -2.486 -2.327 -4.542 1.00 0.00 N ATOM 82 CA GLY A 14 -1.991 -2.634 -5.874 1.00 0.00 C ATOM 83 C GLY A 14 -0.559 -2.128 -6.056 1.00 0.00 C ATOM 84 O GLY A 14 0.081 -2.414 -7.066 1.00 0.00 O ATOM 0 H GLY A 14 -2.228 -3.004 -3.824 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.024 -3.711 -6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.640 -2.177 -6.621 1.00 0.00 H new ATOM 88 N GLU A 15 -0.098 -1.382 -5.062 1.00 0.00 N ATOM 89 CA GLU A 15 1.246 -0.833 -5.100 1.00 0.00 C ATOM 90 C GLU A 15 2.032 -1.262 -3.859 1.00 0.00 C ATOM 91 O GLU A 15 1.442 -1.577 -2.827 1.00 0.00 O ATOM 92 CB GLU A 15 1.213 0.692 -5.226 1.00 0.00 C ATOM 93 CG GLU A 15 0.383 1.124 -6.438 1.00 0.00 C ATOM 94 CD GLU A 15 1.042 0.673 -7.743 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.658 -0.363 -8.305 1.00 0.00 O ATOM 96 OE2 GLU A 15 1.985 1.442 -8.171 1.00 0.00 O ATOM 0 H GLU A 15 -0.632 -1.145 -4.226 1.00 0.00 H new ATOM 0 HA GLU A 15 1.752 -1.228 -5.981 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.792 1.126 -4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.229 1.075 -5.321 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.619 0.700 -6.367 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.271 2.208 -6.439 1.00 0.00 H new ATOM 104 N THR A 16 3.349 -1.263 -4.002 1.00 0.00 N ATOM 105 CA THR A 16 4.220 -1.648 -2.905 1.00 0.00 C ATOM 106 C THR A 16 4.894 -0.416 -2.300 1.00 0.00 C ATOM 107 O THR A 16 4.711 0.698 -2.788 1.00 0.00 O ATOM 108 CB THR A 16 5.213 -2.685 -3.433 1.00 0.00 C ATOM 109 OG1 THR A 16 4.506 -3.340 -4.483 1.00 0.00 O ATOM 110 CG2 THR A 16 5.490 -3.800 -2.421 1.00 0.00 C ATOM 0 H THR A 16 3.834 -1.003 -4.861 1.00 0.00 H new ATOM 0 HA THR A 16 3.654 -2.102 -2.091 1.00 0.00 H new ATOM 0 HB THR A 16 6.148 -2.190 -3.694 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.078 -4.028 -4.883 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.201 -4.509 -2.846 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.907 -3.370 -1.511 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.560 -4.317 -2.185 1.00 0.00 H new ATOM 118 N CYS A 17 5.657 -0.657 -1.244 1.00 0.00 N ATOM 119 CA CYS A 17 6.359 0.420 -0.567 1.00 0.00 C ATOM 120 C CYS A 17 7.585 -0.170 0.133 1.00 0.00 C ATOM 121 O CYS A 17 7.640 -0.221 1.360 1.00 0.00 O ATOM 122 CB CYS A 17 5.446 1.162 0.412 1.00 0.00 C ATOM 123 SG CYS A 17 4.792 0.137 1.779 1.00 0.00 S ATOM 0 H CYS A 17 5.804 -1.582 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 17 6.681 1.163 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.998 2.000 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.607 1.581 -0.143 1.00 0.00 H new ATOM 128 N VAL A 18 8.538 -0.601 -0.680 1.00 0.00 N ATOM 129 CA VAL A 18 9.761 -1.186 -0.154 1.00 0.00 C ATOM 130 C VAL A 18 10.652 -0.077 0.408 1.00 0.00 C ATOM 131 O VAL A 18 11.526 -0.337 1.233 1.00 0.00 O ATOM 132 CB VAL A 18 10.451 -2.017 -1.238 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.481 -2.969 -0.627 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.428 -2.782 -2.079 1.00 0.00 C ATOM 0 H VAL A 18 8.489 -0.557 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 18 9.536 -1.868 0.666 1.00 0.00 H new ATOM 0 HB VAL A 18 10.980 -1.330 -1.899 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.957 -3.548 -1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.238 -2.393 -0.094 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.984 -3.646 0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.946 -3.364 -2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.857 -3.452 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.751 -2.076 -2.559 1.00 0.00 H new ATOM 144 N GLY A 19 10.399 1.136 -0.062 1.00 0.00 N ATOM 145 CA GLY A 19 11.167 2.286 0.385 1.00 0.00 C ATOM 146 C GLY A 19 10.354 3.146 1.355 1.00 0.00 C ATOM 147 O GLY A 19 10.874 4.100 1.930 1.00 0.00 O ATOM 0 H GLY A 19 9.674 1.347 -0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.082 1.949 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.465 2.885 -0.475 1.00 0.00 H new ATOM 151 N GLY A 20 9.090 2.777 1.506 1.00 0.00 N ATOM 152 CA GLY A 20 8.200 3.502 2.396 1.00 0.00 C ATOM 153 C GLY A 20 7.415 4.572 1.634 1.00 0.00 C ATOM 154 O GLY A 20 6.922 5.528 2.231 1.00 0.00 O ATOM 0 H GLY A 20 8.662 1.985 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.508 2.806 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.778 3.969 3.193 1.00 0.00 H new ATOM 158 N THR A 21 7.323 4.374 0.327 1.00 0.00 N ATOM 159 CA THR A 21 6.605 5.309 -0.522 1.00 0.00 C ATOM 160 C THR A 21 5.645 4.560 -1.449 1.00 0.00 C ATOM 161 O THR A 21 5.948 4.349 -2.622 1.00 0.00 O ATOM 162 CB THR A 21 7.638 6.154 -1.272 1.00 0.00 C ATOM 163 OG1 THR A 21 8.059 7.120 -0.312 1.00 0.00 O ATOM 164 CG2 THR A 21 7.010 6.991 -2.389 1.00 0.00 C ATOM 0 H THR A 21 7.734 3.580 -0.164 1.00 0.00 H new ATOM 0 HA THR A 21 5.980 5.979 0.068 1.00 0.00 H new ATOM 0 HB THR A 21 8.404 5.502 -1.692 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.731 7.709 -0.714 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.786 7.571 -2.889 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.528 6.332 -3.111 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.268 7.667 -1.964 1.00 0.00 H new ATOM 172 N CYS A 22 4.508 4.179 -0.887 1.00 0.00 N ATOM 173 CA CYS A 22 3.502 3.459 -1.648 1.00 0.00 C ATOM 174 C CYS A 22 3.334 4.152 -3.001 1.00 0.00 C ATOM 175 O CYS A 22 3.024 3.505 -4.001 1.00 0.00 O ATOM 176 CB CYS A 22 2.177 3.363 -0.887 1.00 0.00 C ATOM 177 SG CYS A 22 1.430 4.974 -0.444 1.00 0.00 S ATOM 0 H CYS A 22 4.261 4.355 0.087 1.00 0.00 H new ATOM 0 HA CYS A 22 3.830 2.432 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.465 2.803 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.339 2.790 0.026 1.00 0.00 H new ATOM 182 N ASN A 23 3.547 5.460 -2.990 1.00 0.00 N ATOM 183 CA ASN A 23 3.423 6.249 -4.204 1.00 0.00 C ATOM 184 C ASN A 23 1.999 6.120 -4.748 1.00 0.00 C ATOM 185 O ASN A 23 1.739 6.452 -5.903 1.00 0.00 O ATOM 186 CB ASN A 23 4.388 5.753 -5.283 1.00 0.00 C ATOM 187 CG ASN A 23 4.598 6.818 -6.362 1.00 0.00 C ATOM 188 OD1 ASN A 23 4.145 6.696 -7.488 1.00 0.00 O ATOM 189 ND2 ASN A 23 5.308 7.866 -5.955 1.00 0.00 N ATOM 0 H ASN A 23 3.805 5.993 -2.159 1.00 0.00 H new ATOM 0 HA ASN A 23 3.657 7.285 -3.959 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.345 5.496 -4.830 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.995 4.843 -5.737 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.503 8.632 -6.600 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.658 7.904 -4.998 1.00 0.00 H new ATOM 196 N THR A 24 1.114 5.637 -3.889 1.00 0.00 N ATOM 197 CA THR A 24 -0.278 5.460 -4.269 1.00 0.00 C ATOM 198 C THR A 24 -1.167 6.452 -3.515 1.00 0.00 C ATOM 199 O THR A 24 -0.850 6.848 -2.395 1.00 0.00 O ATOM 200 CB THR A 24 -0.653 3.998 -4.022 1.00 0.00 C ATOM 201 OG1 THR A 24 0.565 3.287 -4.223 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.589 3.443 -5.099 1.00 0.00 C ATOM 0 H THR A 24 1.333 5.363 -2.931 1.00 0.00 H new ATOM 0 HA THR A 24 -0.430 5.675 -5.327 1.00 0.00 H new ATOM 0 HB THR A 24 -1.128 3.906 -3.045 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.013 3.626 -5.026 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.824 2.402 -4.876 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.509 4.027 -5.117 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.101 3.504 -6.072 1.00 0.00 H new ATOM 210 N PRO A 25 -2.291 6.833 -4.177 1.00 0.00 N ATOM 211 CA PRO A 25 -3.228 7.771 -3.581 1.00 0.00 C ATOM 212 C PRO A 25 -4.060 7.096 -2.489 1.00 0.00 C ATOM 213 O PRO A 25 -4.451 5.938 -2.628 1.00 0.00 O ATOM 214 CB PRO A 25 -4.071 8.276 -4.742 1.00 0.00 C ATOM 215 CG PRO A 25 -3.888 7.265 -5.861 1.00 0.00 C ATOM 216 CD PRO A 25 -2.699 6.385 -5.505 1.00 0.00 C ATOM 0 HA PRO A 25 -2.730 8.599 -3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.120 8.357 -4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.748 9.269 -5.056 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.788 6.661 -5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.716 7.773 -6.810 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.974 5.330 -5.500 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.891 6.500 -6.227 1.00 0.00 H new ATOM 224 N GLY A 26 -4.304 7.848 -1.426 1.00 0.00 N ATOM 225 CA GLY A 26 -5.082 7.337 -0.310 1.00 0.00 C ATOM 226 C GLY A 26 -4.690 5.894 0.015 1.00 0.00 C ATOM 227 O GLY A 26 -5.552 5.025 0.135 1.00 0.00 O ATOM 0 H GLY A 26 -3.977 8.807 -1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.925 7.966 0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.144 7.384 -0.550 1.00 0.00 H new ATOM 231 N CYS A 27 -3.389 5.684 0.150 1.00 0.00 N ATOM 232 CA CYS A 27 -2.872 4.361 0.460 1.00 0.00 C ATOM 233 C CYS A 27 -2.398 4.359 1.914 1.00 0.00 C ATOM 234 O CYS A 27 -2.415 5.394 2.578 1.00 0.00 O ATOM 235 CB CYS A 27 -1.759 3.948 -0.505 1.00 0.00 C ATOM 236 SG CYS A 27 -0.089 3.873 0.238 1.00 0.00 S ATOM 0 H CYS A 27 -2.677 6.408 0.050 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.662 3.621 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.001 2.969 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.740 4.651 -1.338 1.00 0.00 H new ATOM 241 N THR A 28 -1.984 3.184 2.367 1.00 0.00 N ATOM 242 CA THR A 28 -1.506 3.034 3.730 1.00 0.00 C ATOM 243 C THR A 28 -0.311 2.079 3.773 1.00 0.00 C ATOM 244 O THR A 28 -0.431 0.951 4.247 1.00 0.00 O ATOM 245 CB THR A 28 -2.681 2.575 4.596 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.285 3.790 5.033 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.225 1.899 5.891 1.00 0.00 C ATOM 0 H THR A 28 -1.970 2.327 1.813 1.00 0.00 H new ATOM 0 HA THR A 28 -1.141 3.981 4.128 1.00 0.00 H new ATOM 0 HB THR A 28 -3.304 1.885 4.027 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.047 4.514 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.097 1.593 6.468 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.622 1.023 5.651 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.630 2.599 6.477 1.00 0.00 H new ATOM 255 N CYS A 29 0.814 2.567 3.272 1.00 0.00 N ATOM 256 CA CYS A 29 2.029 1.771 3.247 1.00 0.00 C ATOM 257 C CYS A 29 2.105 0.969 4.548 1.00 0.00 C ATOM 258 O CYS A 29 2.238 1.543 5.628 1.00 0.00 O ATOM 259 CB CYS A 29 3.271 2.642 3.040 1.00 0.00 C ATOM 260 SG CYS A 29 4.863 1.744 3.137 1.00 0.00 S ATOM 0 H CYS A 29 0.910 3.504 2.880 1.00 0.00 H new ATOM 0 HA CYS A 29 2.001 1.085 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.201 3.124 2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.271 3.434 3.788 1.00 0.00 H new ATOM 265 N SER A 30 2.018 -0.345 4.401 1.00 0.00 N ATOM 266 CA SER A 30 2.075 -1.231 5.551 1.00 0.00 C ATOM 267 C SER A 30 3.248 -2.202 5.406 1.00 0.00 C ATOM 268 O SER A 30 3.614 -2.886 6.361 1.00 0.00 O ATOM 269 CB SER A 30 0.764 -2.003 5.717 1.00 0.00 C ATOM 270 OG SER A 30 0.883 -3.057 6.668 1.00 0.00 O ATOM 0 H SER A 30 1.909 -0.817 3.503 1.00 0.00 H new ATOM 0 HA SER A 30 2.223 -0.623 6.444 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.023 -1.318 6.032 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.462 -2.415 4.754 1.00 0.00 H new ATOM 0 HG SER A 30 1.823 -3.161 6.925 1.00 0.00 H new ATOM 276 N TRP A 31 3.806 -2.230 4.205 1.00 0.00 N ATOM 277 CA TRP A 31 4.931 -3.106 3.923 1.00 0.00 C ATOM 278 C TRP A 31 4.463 -4.551 4.107 1.00 0.00 C ATOM 279 O TRP A 31 3.756 -4.860 5.065 1.00 0.00 O ATOM 280 CB TRP A 31 6.135 -2.751 4.796 1.00 0.00 C ATOM 281 CG TRP A 31 7.421 -2.488 4.009 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.940 -1.308 3.648 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.333 -3.482 3.498 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.116 -1.466 2.943 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.363 -2.831 2.849 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.291 -4.885 3.580 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.426 -3.502 2.234 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.361 -5.541 2.959 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.404 -4.899 2.302 1.00 0.00 C ATOM 0 H TRP A 31 3.500 -1.660 3.416 1.00 0.00 H new ATOM 0 HA TRP A 31 5.271 -2.979 2.895 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.895 -1.866 5.385 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.312 -3.564 5.500 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.494 -0.352 3.879 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.697 -0.719 2.561 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.496 -5.415 4.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.221 -2.969 1.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.377 -6.620 2.993 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.194 -5.476 1.846 1.00 0.00 H new ATOM 300 N PRO A 32 4.889 -5.419 3.151 1.00 0.00 N ATOM 301 CA PRO A 32 5.725 -4.971 2.051 1.00 0.00 C ATOM 302 C PRO A 32 4.905 -4.187 1.023 1.00 0.00 C ATOM 303 O PRO A 32 5.460 -3.431 0.227 1.00 0.00 O ATOM 304 CB PRO A 32 6.338 -6.239 1.480 1.00 0.00 C ATOM 305 CG PRO A 32 5.468 -7.383 1.976 1.00 0.00 C ATOM 306 CD PRO A 32 4.587 -6.847 3.093 1.00 0.00 C ATOM 0 HA PRO A 32 6.503 -4.278 2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.357 -6.207 0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.369 -6.359 1.814 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.857 -7.778 1.164 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.087 -8.204 2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.532 -7.020 2.883 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.808 -7.337 4.041 1.00 0.00 H new ATOM 314 N VAL A 33 3.598 -4.396 1.074 1.00 0.00 N ATOM 315 CA VAL A 33 2.696 -3.718 0.157 1.00 0.00 C ATOM 316 C VAL A 33 1.803 -2.758 0.945 1.00 0.00 C ATOM 317 O VAL A 33 1.502 -3.000 2.112 1.00 0.00 O ATOM 318 CB VAL A 33 1.901 -4.747 -0.649 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.399 -4.143 -1.963 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.735 -6.004 -0.907 1.00 0.00 C ATOM 0 H VAL A 33 3.142 -5.025 1.735 1.00 0.00 H new ATOM 0 HA VAL A 33 3.258 -3.123 -0.563 1.00 0.00 H new ATOM 0 HB VAL A 33 1.032 -5.037 -0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.837 -4.894 -2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.753 -3.292 -1.749 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.249 -3.812 -2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.147 -6.719 -1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.631 -5.737 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.022 -6.452 0.044 1.00 0.00 H new ATOM 330 N CYS A 34 1.405 -1.686 0.274 1.00 0.00 N ATOM 331 CA CYS A 34 0.552 -0.688 0.896 1.00 0.00 C ATOM 332 C CYS A 34 -0.879 -1.226 0.922 1.00 0.00 C ATOM 333 O CYS A 34 -1.187 -2.213 0.255 1.00 0.00 O ATOM 334 CB CYS A 34 0.641 0.659 0.176 1.00 0.00 C ATOM 335 SG CYS A 34 -0.552 0.878 -1.194 1.00 0.00 S ATOM 0 H CYS A 34 1.658 -1.487 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 34 0.888 -0.505 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.486 1.455 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.650 0.779 -0.217 1.00 0.00 H new ATOM 340 N THR A 35 -1.715 -0.556 1.701 1.00 0.00 N ATOM 341 CA THR A 35 -3.107 -0.956 1.824 1.00 0.00 C ATOM 342 C THR A 35 -4.025 0.262 1.694 1.00 0.00 C ATOM 343 O THR A 35 -3.552 1.394 1.612 1.00 0.00 O ATOM 344 CB THR A 35 -3.270 -1.701 3.149 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.459 -0.968 4.063 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.633 -3.092 3.121 1.00 0.00 C ATOM 0 H THR A 35 -1.456 0.261 2.253 1.00 0.00 H new ATOM 0 HA THR A 35 -3.397 -1.630 1.018 1.00 0.00 H new ATOM 0 HB THR A 35 -4.330 -1.791 3.385 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.508 -1.383 4.949 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.777 -3.578 4.086 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.101 -3.691 2.340 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.566 -3.000 2.917 1.00 0.00 H new ATOM 354 N ARG A 36 -5.320 -0.013 1.680 1.00 0.00 N ATOM 355 CA ARG A 36 -6.310 1.045 1.563 1.00 0.00 C ATOM 356 C ARG A 36 -7.195 1.085 2.808 1.00 0.00 C ATOM 357 O ARG A 36 -8.269 0.484 2.831 1.00 0.00 O ATOM 358 CB ARG A 36 -7.188 0.843 0.326 1.00 0.00 C ATOM 359 CG ARG A 36 -7.934 2.130 -0.032 1.00 0.00 C ATOM 360 CD ARG A 36 -9.235 1.820 -0.777 1.00 0.00 C ATOM 361 NE ARG A 36 -9.036 1.987 -2.234 1.00 0.00 N ATOM 362 CZ ARG A 36 -9.913 1.583 -3.162 1.00 0.00 C ATOM 363 NH1 ARG A 36 -11.055 0.987 -2.792 1.00 0.00 N ATOM 364 NH2 ARG A 36 -9.650 1.776 -4.462 1.00 0.00 N ATOM 0 H ARG A 36 -5.708 -0.954 1.748 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.775 1.990 1.464 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.570 0.530 -0.516 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.904 0.042 0.511 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.155 2.691 0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.298 2.763 -0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.554 0.801 -0.560 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.028 2.483 -0.432 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.178 2.438 -2.551 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.257 0.841 -1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.722 0.680 -3.500 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.782 2.231 -4.745 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.318 1.468 -5.169 1.00 0.00 H new