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= -0.014 X(o=-0.014,f=-0.13) 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= -0.371 K(o=-0.37,f=-3.2!) USER MOD Single : A 24 THR OG1 : rot -60:sc= -0.888 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -2.35! USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -5.805 1.644 3.993 1.00 0.00 N ATOM 2 CA ASN A 8 -6.146 1.720 5.403 1.00 0.00 C ATOM 3 C ASN A 8 -7.163 0.626 5.737 1.00 0.00 C ATOM 4 O ASN A 8 -7.993 0.797 6.628 1.00 0.00 O ATOM 5 CB ASN A 8 -6.777 3.071 5.745 1.00 0.00 C ATOM 6 CG ASN A 8 -5.986 3.783 6.844 1.00 0.00 C ATOM 7 OD1 ASN A 8 -5.629 3.209 7.859 1.00 0.00 O ATOM 8 ND2 ASN A 8 -5.732 5.063 6.585 1.00 0.00 N ATOM 0 HA ASN A 8 -5.229 1.594 5.979 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.811 3.697 4.853 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.807 2.923 6.071 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.209 5.625 7.256 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.060 5.482 5.715 1.00 0.00 H new ATOM 15 N GLY A 9 -7.063 -0.474 5.004 1.00 0.00 N ATOM 16 CA GLY A 9 -7.964 -1.595 5.211 1.00 0.00 C ATOM 17 C GLY A 9 -7.282 -2.918 4.859 1.00 0.00 C ATOM 18 O GLY A 9 -6.621 -3.523 5.701 1.00 0.00 O ATOM 0 H GLY A 9 -6.372 -0.612 4.267 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.292 -1.616 6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.856 -1.467 4.598 1.00 0.00 H new ATOM 22 N LEU A 10 -7.465 -3.328 3.613 1.00 0.00 N ATOM 23 CA LEU A 10 -6.875 -4.568 3.138 1.00 0.00 C ATOM 24 C LEU A 10 -5.757 -4.249 2.145 1.00 0.00 C ATOM 25 O LEU A 10 -5.728 -3.167 1.563 1.00 0.00 O ATOM 26 CB LEU A 10 -7.955 -5.493 2.573 1.00 0.00 C ATOM 27 CG LEU A 10 -9.270 -5.546 3.354 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.436 -5.050 2.497 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.522 -6.950 3.908 1.00 0.00 C ATOM 0 H LEU A 10 -8.014 -2.823 2.917 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.420 -5.114 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.174 -5.181 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.548 -6.503 2.517 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.189 -4.873 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.359 -5.098 3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.251 -4.020 2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.530 -5.679 1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.463 -6.960 4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.576 -7.662 3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.707 -7.229 4.576 1.00 0.00 H new ATOM 41 N PRO A 11 -4.838 -5.238 1.977 1.00 0.00 N ATOM 42 CA PRO A 11 -3.719 -5.073 1.064 1.00 0.00 C ATOM 43 C PRO A 11 -4.175 -5.202 -0.390 1.00 0.00 C ATOM 44 O PRO A 11 -3.915 -6.216 -1.038 1.00 0.00 O ATOM 45 CB PRO A 11 -2.718 -6.143 1.470 1.00 0.00 C ATOM 46 CG PRO A 11 -3.503 -7.160 2.283 1.00 0.00 C ATOM 47 CD PRO A 11 -4.838 -6.534 2.650 1.00 0.00 C ATOM 0 HA PRO A 11 -3.269 -4.082 1.125 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.266 -6.608 0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.906 -5.715 2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.655 -8.073 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.952 -7.438 3.181 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.671 -7.153 2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.938 -6.420 3.729 1.00 0.00 H new ATOM 55 N VAL A 12 -4.847 -4.163 -0.861 1.00 0.00 N ATOM 56 CA VAL A 12 -5.342 -4.148 -2.228 1.00 0.00 C ATOM 57 C VAL A 12 -4.957 -2.823 -2.890 1.00 0.00 C ATOM 58 O VAL A 12 -5.497 -2.468 -3.936 1.00 0.00 O ATOM 59 CB VAL A 12 -6.850 -4.406 -2.241 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.168 -5.821 -1.754 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.593 -3.360 -1.408 1.00 0.00 C ATOM 0 H VAL A 12 -5.061 -3.325 -0.321 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.884 -4.948 -2.809 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.195 -4.320 -3.271 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.246 -5.979 -1.773 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.684 -6.548 -2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.801 -5.946 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.663 -3.567 -1.434 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.241 -3.399 -0.377 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.405 -2.368 -1.818 1.00 0.00 H new ATOM 71 N CYS A 13 -4.026 -2.129 -2.253 1.00 0.00 N ATOM 72 CA CYS A 13 -3.561 -0.852 -2.768 1.00 0.00 C ATOM 73 C CYS A 13 -3.179 -1.036 -4.238 1.00 0.00 C ATOM 74 O CYS A 13 -3.500 -0.195 -5.076 1.00 0.00 O ATOM 75 CB CYS A 13 -2.399 -0.297 -1.942 1.00 0.00 C ATOM 76 SG CYS A 13 -1.518 1.113 -2.706 1.00 0.00 S ATOM 0 H CYS A 13 -3.581 -2.426 -1.385 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.360 -0.115 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.780 0.015 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.684 -1.100 -1.762 1.00 0.00 H new ATOM 81 N GLY A 14 -2.500 -2.142 -4.505 1.00 0.00 N ATOM 82 CA GLY A 14 -2.071 -2.447 -5.860 1.00 0.00 C ATOM 83 C GLY A 14 -0.629 -1.995 -6.094 1.00 0.00 C ATOM 84 O GLY A 14 -0.084 -2.183 -7.180 1.00 0.00 O ATOM 0 H GLY A 14 -2.236 -2.837 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.153 -3.519 -6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.731 -1.954 -6.574 1.00 0.00 H new ATOM 88 N GLU A 15 -0.051 -1.409 -5.055 1.00 0.00 N ATOM 89 CA GLU A 15 1.318 -0.929 -5.133 1.00 0.00 C ATOM 90 C GLU A 15 2.123 -1.421 -3.928 1.00 0.00 C ATOM 91 O GLU A 15 1.566 -2.013 -3.005 1.00 0.00 O ATOM 92 CB GLU A 15 1.360 0.597 -5.234 1.00 0.00 C ATOM 93 CG GLU A 15 2.241 1.045 -6.402 1.00 0.00 C ATOM 94 CD GLU A 15 1.518 0.860 -7.738 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.365 1.296 -7.884 1.00 0.00 O ATOM 96 OE2 GLU A 15 2.195 0.241 -8.643 1.00 0.00 O ATOM 0 H GLU A 15 -0.506 -1.256 -4.155 1.00 0.00 H new ATOM 0 HA GLU A 15 1.772 -1.333 -6.038 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.350 0.984 -5.366 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.743 1.016 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.515 2.092 -6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.168 0.471 -6.404 1.00 0.00 H new ATOM 104 N THR A 16 3.421 -1.157 -3.976 1.00 0.00 N ATOM 105 CA THR A 16 4.307 -1.565 -2.900 1.00 0.00 C ATOM 106 C THR A 16 4.991 -0.344 -2.280 1.00 0.00 C ATOM 107 O THR A 16 4.844 0.772 -2.775 1.00 0.00 O ATOM 108 CB THR A 16 5.292 -2.592 -3.462 1.00 0.00 C ATOM 109 OG1 THR A 16 4.587 -3.192 -4.546 1.00 0.00 O ATOM 110 CG2 THR A 16 5.544 -3.751 -2.495 1.00 0.00 C ATOM 0 H THR A 16 3.880 -0.666 -4.743 1.00 0.00 H new ATOM 0 HA THR A 16 3.752 -2.035 -2.088 1.00 0.00 H new ATOM 0 HB THR A 16 6.237 -2.100 -3.694 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.154 -3.870 -4.969 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.250 -4.451 -2.942 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.957 -3.364 -1.563 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.605 -4.264 -2.290 1.00 0.00 H new ATOM 118 N CYS A 17 5.724 -0.598 -1.205 1.00 0.00 N ATOM 119 CA CYS A 17 6.430 0.466 -0.514 1.00 0.00 C ATOM 120 C CYS A 17 7.664 -0.136 0.160 1.00 0.00 C ATOM 121 O CYS A 17 7.743 -0.189 1.386 1.00 0.00 O ATOM 122 CB CYS A 17 5.526 1.186 0.491 1.00 0.00 C ATOM 123 SG CYS A 17 5.029 0.177 1.935 1.00 0.00 S ATOM 0 H CYS A 17 5.844 -1.525 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 17 6.742 1.225 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.041 2.078 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.627 1.523 -0.026 1.00 0.00 H new ATOM 128 N VAL A 18 8.599 -0.574 -0.672 1.00 0.00 N ATOM 129 CA VAL A 18 9.826 -1.169 -0.173 1.00 0.00 C ATOM 130 C VAL A 18 10.728 -0.070 0.391 1.00 0.00 C ATOM 131 O VAL A 18 11.620 -0.346 1.193 1.00 0.00 O ATOM 132 CB VAL A 18 10.498 -1.986 -1.278 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.562 -2.920 -0.699 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.463 -2.769 -2.088 1.00 0.00 C ATOM 0 H VAL A 18 8.530 -0.528 -1.689 1.00 0.00 H new ATOM 0 HA VAL A 18 9.611 -1.862 0.640 1.00 0.00 H new ATOM 0 HB VAL A 18 10.995 -1.290 -1.954 1.00 0.00 H new ATOM 0 HG11 VAL A 18 12.024 -3.489 -1.505 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.324 -2.331 -0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.097 -3.606 0.009 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.967 -3.341 -2.867 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.924 -3.450 -1.429 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.759 -2.075 -2.546 1.00 0.00 H new ATOM 144 N GLY A 19 10.467 1.151 -0.050 1.00 0.00 N ATOM 145 CA GLY A 19 11.244 2.292 0.402 1.00 0.00 C ATOM 146 C GLY A 19 10.437 3.155 1.375 1.00 0.00 C ATOM 147 O GLY A 19 10.984 4.054 2.014 1.00 0.00 O ATOM 0 H GLY A 19 9.728 1.375 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.156 1.946 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.548 2.892 -0.456 1.00 0.00 H new ATOM 151 N GLY A 20 9.150 2.852 1.457 1.00 0.00 N ATOM 152 CA GLY A 20 8.263 3.589 2.341 1.00 0.00 C ATOM 153 C GLY A 20 7.435 4.611 1.560 1.00 0.00 C ATOM 154 O GLY A 20 6.878 5.540 2.142 1.00 0.00 O ATOM 0 H GLY A 20 8.700 2.106 0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.599 2.895 2.856 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.848 4.099 3.107 1.00 0.00 H new ATOM 158 N THR A 21 7.379 4.405 0.252 1.00 0.00 N ATOM 159 CA THR A 21 6.628 5.296 -0.615 1.00 0.00 C ATOM 160 C THR A 21 5.693 4.495 -1.522 1.00 0.00 C ATOM 161 O THR A 21 6.060 4.142 -2.643 1.00 0.00 O ATOM 162 CB THR A 21 7.629 6.160 -1.385 1.00 0.00 C ATOM 163 OG1 THR A 21 8.086 7.105 -0.421 1.00 0.00 O ATOM 164 CG2 THR A 21 6.957 7.018 -2.459 1.00 0.00 C ATOM 0 H THR A 21 7.842 3.633 -0.228 1.00 0.00 H new ATOM 0 HA THR A 21 5.981 5.957 -0.038 1.00 0.00 H new ATOM 0 HB THR A 21 8.379 5.520 -1.849 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.741 7.705 -0.836 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.712 7.611 -2.975 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.450 6.372 -3.176 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.230 7.682 -1.992 1.00 0.00 H new ATOM 172 N CYS A 22 4.501 4.230 -1.005 1.00 0.00 N ATOM 173 CA CYS A 22 3.511 3.478 -1.755 1.00 0.00 C ATOM 174 C CYS A 22 3.320 4.155 -3.114 1.00 0.00 C ATOM 175 O CYS A 22 3.172 3.481 -4.132 1.00 0.00 O ATOM 176 CB CYS A 22 2.193 3.356 -0.987 1.00 0.00 C ATOM 177 SG CYS A 22 1.406 4.951 -0.557 1.00 0.00 S ATOM 0 H CYS A 22 4.200 4.523 -0.076 1.00 0.00 H new ATOM 0 HA CYS A 22 3.863 2.458 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.494 2.771 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.374 2.797 -0.069 1.00 0.00 H new ATOM 182 N ASN A 23 3.328 5.479 -3.085 1.00 0.00 N ATOM 183 CA ASN A 23 3.158 6.255 -4.302 1.00 0.00 C ATOM 184 C ASN A 23 1.719 6.104 -4.801 1.00 0.00 C ATOM 185 O ASN A 23 1.388 6.553 -5.897 1.00 0.00 O ATOM 186 CB ASN A 23 4.094 5.762 -5.406 1.00 0.00 C ATOM 187 CG ASN A 23 5.128 6.831 -5.766 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.196 7.891 -5.168 1.00 0.00 O ATOM 189 ND2 ASN A 23 5.927 6.493 -6.774 1.00 0.00 N ATOM 0 H ASN A 23 3.450 6.035 -2.238 1.00 0.00 H new ATOM 0 HA ASN A 23 3.388 7.295 -4.072 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.602 4.855 -5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.513 5.500 -6.290 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.651 7.139 -7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.816 5.588 -7.232 1.00 0.00 H new ATOM 196 N THR A 24 0.903 5.471 -3.971 1.00 0.00 N ATOM 197 CA THR A 24 -0.493 5.255 -4.315 1.00 0.00 C ATOM 198 C THR A 24 -1.389 6.222 -3.537 1.00 0.00 C ATOM 199 O THR A 24 -1.051 6.630 -2.427 1.00 0.00 O ATOM 200 CB THR A 24 -0.821 3.783 -4.057 1.00 0.00 C ATOM 201 OG1 THR A 24 0.417 3.109 -4.268 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.752 3.196 -5.119 1.00 0.00 C ATOM 0 H THR A 24 1.181 5.101 -3.062 1.00 0.00 H new ATOM 0 HA THR A 24 -0.678 5.465 -5.369 1.00 0.00 H new ATOM 0 HB THR A 24 -1.282 3.681 -3.075 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.720 3.262 -5.187 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.953 2.150 -4.889 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.690 3.752 -5.128 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.278 3.267 -6.098 1.00 0.00 H new ATOM 210 N PRO A 25 -2.542 6.569 -4.168 1.00 0.00 N ATOM 211 CA PRO A 25 -3.489 7.481 -3.549 1.00 0.00 C ATOM 212 C PRO A 25 -4.269 6.785 -2.431 1.00 0.00 C ATOM 213 O PRO A 25 -4.659 5.627 -2.569 1.00 0.00 O ATOM 214 CB PRO A 25 -4.379 7.957 -4.685 1.00 0.00 C ATOM 215 CG PRO A 25 -4.198 6.948 -5.807 1.00 0.00 C ATOM 216 CD PRO A 25 -2.975 6.105 -5.483 1.00 0.00 C ATOM 0 HA PRO A 25 -3.002 8.326 -3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.421 8.008 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -4.095 8.958 -5.010 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.082 6.318 -5.900 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.068 7.458 -6.762 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.219 5.043 -5.467 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.192 6.241 -6.229 1.00 0.00 H new ATOM 224 N GLY A 26 -4.474 7.521 -1.349 1.00 0.00 N ATOM 225 CA GLY A 26 -5.199 6.989 -0.207 1.00 0.00 C ATOM 226 C GLY A 26 -4.688 5.597 0.166 1.00 0.00 C ATOM 227 O GLY A 26 -5.475 4.663 0.321 1.00 0.00 O ATOM 0 H GLY A 26 -4.151 8.482 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.088 7.661 0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.263 6.940 -0.438 1.00 0.00 H new ATOM 231 N CYS A 27 -3.374 5.500 0.302 1.00 0.00 N ATOM 232 CA CYS A 27 -2.749 4.236 0.655 1.00 0.00 C ATOM 233 C CYS A 27 -2.063 4.403 2.013 1.00 0.00 C ATOM 234 O CYS A 27 -1.874 5.524 2.484 1.00 0.00 O ATOM 235 CB CYS A 27 -1.772 3.768 -0.425 1.00 0.00 C ATOM 236 SG CYS A 27 -0.018 3.726 0.094 1.00 0.00 S ATOM 0 H CYS A 27 -2.724 6.276 0.174 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.509 3.458 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.064 2.770 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.865 4.426 -1.289 1.00 0.00 H new ATOM 241 N THR A 28 -1.709 3.271 2.603 1.00 0.00 N ATOM 242 CA THR A 28 -1.048 3.277 3.897 1.00 0.00 C ATOM 243 C THR A 28 0.101 2.268 3.914 1.00 0.00 C ATOM 244 O THR A 28 -0.097 1.101 4.249 1.00 0.00 O ATOM 245 CB THR A 28 -2.106 3.012 4.970 1.00 0.00 C ATOM 246 OG1 THR A 28 -1.526 3.527 6.165 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.285 1.519 5.258 1.00 0.00 C ATOM 0 H THR A 28 -1.867 2.344 2.209 1.00 0.00 H new ATOM 0 HA THR A 28 -0.591 4.245 4.103 1.00 0.00 H new ATOM 0 HB THR A 28 -3.058 3.439 4.654 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.147 3.398 6.912 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.047 1.385 6.026 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.595 1.007 4.347 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.341 1.100 5.606 1.00 0.00 H new ATOM 255 N CYS A 29 1.279 2.753 3.548 1.00 0.00 N ATOM 256 CA CYS A 29 2.460 1.908 3.516 1.00 0.00 C ATOM 257 C CYS A 29 2.405 0.961 4.717 1.00 0.00 C ATOM 258 O CYS A 29 2.509 1.397 5.862 1.00 0.00 O ATOM 259 CB CYS A 29 3.748 2.735 3.501 1.00 0.00 C ATOM 260 SG CYS A 29 5.284 1.761 3.298 1.00 0.00 S ATOM 0 H CYS A 29 1.440 3.721 3.271 1.00 0.00 H new ATOM 0 HA CYS A 29 2.469 1.326 2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.686 3.463 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.812 3.298 4.432 1.00 0.00 H new ATOM 265 N SER A 30 2.241 -0.319 4.414 1.00 0.00 N ATOM 266 CA SER A 30 2.171 -1.332 5.454 1.00 0.00 C ATOM 267 C SER A 30 3.349 -2.299 5.322 1.00 0.00 C ATOM 268 O SER A 30 3.710 -2.976 6.283 1.00 0.00 O ATOM 269 CB SER A 30 0.848 -2.096 5.389 1.00 0.00 C ATOM 270 OG SER A 30 0.864 -3.262 6.208 1.00 0.00 O ATOM 0 H SER A 30 2.155 -0.678 3.463 1.00 0.00 H new ATOM 0 HA SER A 30 2.225 -0.834 6.422 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.036 -1.442 5.706 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.644 -2.381 4.357 1.00 0.00 H new ATOM 0 HG SER A 30 0.001 -3.721 6.140 1.00 0.00 H new ATOM 276 N TRP A 31 3.915 -2.332 4.125 1.00 0.00 N ATOM 277 CA TRP A 31 5.045 -3.205 3.856 1.00 0.00 C ATOM 278 C TRP A 31 4.583 -4.651 4.048 1.00 0.00 C ATOM 279 O TRP A 31 3.884 -4.960 5.012 1.00 0.00 O ATOM 280 CB TRP A 31 6.243 -2.839 4.735 1.00 0.00 C ATOM 281 CG TRP A 31 7.529 -2.568 3.953 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.058 -1.384 3.618 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.436 -3.557 3.419 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.232 -1.534 2.909 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.469 -2.898 2.784 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.383 -4.961 3.470 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.528 -3.562 2.154 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.448 -5.609 2.834 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.497 -4.962 2.191 1.00 0.00 C ATOM 0 H TRP A 31 3.612 -1.768 3.330 1.00 0.00 H new ATOM 0 HA TRP A 31 5.389 -3.083 2.829 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.993 -1.955 5.321 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.423 -3.649 5.441 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.620 -0.430 3.871 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.818 -0.783 2.544 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.584 -5.497 3.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.327 -3.024 1.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.455 -6.689 2.843 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.283 -5.535 1.723 1.00 0.00 H new ATOM 300 N PRO A 32 5.001 -5.520 3.090 1.00 0.00 N ATOM 301 CA PRO A 32 5.826 -5.072 1.981 1.00 0.00 C ATOM 302 C PRO A 32 4.995 -4.292 0.960 1.00 0.00 C ATOM 303 O PRO A 32 5.545 -3.584 0.117 1.00 0.00 O ATOM 304 CB PRO A 32 6.436 -6.340 1.407 1.00 0.00 C ATOM 305 CG PRO A 32 5.573 -7.485 1.914 1.00 0.00 C ATOM 306 CD PRO A 32 4.701 -6.948 3.037 1.00 0.00 C ATOM 0 HA PRO A 32 6.606 -4.376 2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.445 -6.310 0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.470 -6.457 1.731 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.956 -7.884 1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.197 -8.304 2.273 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.644 -7.123 2.836 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.930 -7.436 3.984 1.00 0.00 H new ATOM 314 N VAL A 33 3.684 -4.450 1.067 1.00 0.00 N ATOM 315 CA VAL A 33 2.772 -3.770 0.163 1.00 0.00 C ATOM 316 C VAL A 33 1.890 -2.810 0.963 1.00 0.00 C ATOM 317 O VAL A 33 1.608 -3.050 2.136 1.00 0.00 O ATOM 318 CB VAL A 33 1.966 -4.796 -0.638 1.00 0.00 C ATOM 319 CG1 VAL A 33 2.286 -4.699 -2.131 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.211 -6.213 -0.116 1.00 0.00 C ATOM 0 H VAL A 33 3.231 -5.039 1.766 1.00 0.00 H new ATOM 0 HA VAL A 33 3.326 -3.175 -0.562 1.00 0.00 H new ATOM 0 HB VAL A 33 0.908 -4.568 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.700 -5.438 -2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.038 -3.701 -2.492 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.348 -4.889 -2.289 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.627 -6.923 -0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.270 -6.455 -0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.911 -6.272 0.930 1.00 0.00 H new ATOM 330 N CYS A 34 1.477 -1.741 0.296 1.00 0.00 N ATOM 331 CA CYS A 34 0.633 -0.744 0.931 1.00 0.00 C ATOM 332 C CYS A 34 -0.816 -1.232 0.870 1.00 0.00 C ATOM 333 O CYS A 34 -1.142 -2.121 0.084 1.00 0.00 O ATOM 334 CB CYS A 34 0.800 0.632 0.284 1.00 0.00 C ATOM 335 SG CYS A 34 -0.283 0.938 -1.160 1.00 0.00 S ATOM 0 H CYS A 34 1.711 -1.545 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 34 0.930 -0.622 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.605 1.397 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.838 0.748 -0.027 1.00 0.00 H new ATOM 340 N THR A 35 -1.647 -0.628 1.708 1.00 0.00 N ATOM 341 CA THR A 35 -3.053 -0.990 1.758 1.00 0.00 C ATOM 342 C THR A 35 -3.928 0.265 1.721 1.00 0.00 C ATOM 343 O THR A 35 -3.416 1.382 1.691 1.00 0.00 O ATOM 344 CB THR A 35 -3.275 -1.850 3.003 1.00 0.00 C ATOM 345 OG1 THR A 35 -3.234 -0.919 4.080 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.102 -2.793 3.281 1.00 0.00 C ATOM 0 H THR A 35 -1.373 0.109 2.357 1.00 0.00 H new ATOM 0 HA THR A 35 -3.343 -1.575 0.885 1.00 0.00 H new ATOM 0 HB THR A 35 -4.188 -2.433 2.883 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.371 -1.392 4.927 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.311 -3.380 4.175 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.964 -3.462 2.432 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.194 -2.209 3.434 1.00 0.00 H new ATOM 354 N ARG A 36 -5.233 0.036 1.725 1.00 0.00 N ATOM 355 CA ARG A 36 -6.184 1.134 1.693 1.00 0.00 C ATOM 356 C ARG A 36 -6.777 1.365 3.085 1.00 0.00 C ATOM 357 O ARG A 36 -7.922 1.797 3.211 1.00 0.00 O ATOM 358 CB ARG A 36 -7.317 0.853 0.703 1.00 0.00 C ATOM 359 CG ARG A 36 -7.228 1.782 -0.509 1.00 0.00 C ATOM 360 CD ARG A 36 -7.908 1.156 -1.729 1.00 0.00 C ATOM 361 NE ARG A 36 -9.256 1.737 -1.912 1.00 0.00 N ATOM 362 CZ ARG A 36 -10.253 1.133 -2.573 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.058 -0.075 -3.119 1.00 0.00 N ATOM 364 NH2 ARG A 36 -11.443 1.737 -2.689 1.00 0.00 N ATOM 0 H ARG A 36 -5.654 -0.893 1.750 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.648 2.027 1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.269 -0.185 0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.279 0.986 1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.699 2.737 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.183 1.989 -0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.305 1.329 -2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.983 0.076 -1.599 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.438 2.656 -1.509 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.151 -0.534 -3.031 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.816 -0.536 -3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.591 2.657 -2.274 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.202 1.277 -3.192 1.00 0.00 H new TER 378 ARG A 36