USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 173 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 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Set 1.1: A 17 SER OG : rot -54:sc= 0.933 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -173:sc= 2.03 (180deg=1.82) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0511 (180deg=-0.0511) USER MOD Single : A 2 SER OG : rot 180:sc= 0.401 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.114 K(o=-0.11,f=-0.63) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.132 F(o=-2.9!,f=-0.13) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.633 9.244 0.176 1.00 0.00 N ATOM 2 CA GLY A 1 4.698 10.217 -0.363 1.00 0.00 C ATOM 3 C GLY A 1 4.320 9.938 -1.808 1.00 0.00 C ATOM 4 O GLY A 1 3.935 10.847 -2.542 1.00 0.00 O ATOM 0 H2 GLY A 1 5.854 9.485 1.163 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.796 10.223 0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.137 11.212 -0.293 1.00 0.00 H new ATOM 8 N SER A 2 4.423 8.681 -2.214 1.00 0.00 N ATOM 9 CA SER A 2 4.090 8.290 -3.572 1.00 0.00 C ATOM 10 C SER A 2 3.499 6.878 -3.575 1.00 0.00 C ATOM 11 O SER A 2 3.066 6.381 -2.533 1.00 0.00 O ATOM 12 CB SER A 2 5.344 8.359 -4.454 1.00 0.00 C ATOM 13 OG SER A 2 5.023 8.234 -5.833 1.00 0.00 O ATOM 0 H SER A 2 4.736 7.914 -1.619 1.00 0.00 H new ATOM 0 HA SER A 2 3.345 8.976 -3.976 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.857 9.305 -4.284 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.035 7.566 -4.168 1.00 0.00 H new ATOM 0 HG SER A 2 5.844 8.284 -6.366 1.00 0.00 H new ATOM 19 N LEU A 3 3.486 6.241 -4.737 1.00 0.00 N ATOM 20 CA LEU A 3 2.949 4.893 -4.869 1.00 0.00 C ATOM 21 C LEU A 3 3.891 3.866 -4.255 1.00 0.00 C ATOM 22 O LEU A 3 5.089 3.861 -4.532 1.00 0.00 O ATOM 23 CB LEU A 3 2.700 4.561 -6.342 1.00 0.00 C ATOM 24 CG LEU A 3 1.676 5.451 -7.048 1.00 0.00 C ATOM 25 CD1 LEU A 3 1.549 5.061 -8.512 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.324 5.365 -6.354 1.00 0.00 C ATOM 0 H LEU A 3 3.843 6.638 -5.606 1.00 0.00 H new ATOM 0 HA LEU A 3 2.002 4.854 -4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.647 4.629 -6.878 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.367 3.525 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 3 2.024 6.483 -6.996 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.816 5.705 -8.998 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.515 5.175 -9.004 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.225 4.023 -8.585 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.391 6.005 -6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.030 4.334 -6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.424 5.694 -5.320 1.00 0.00 H new ATOM 38 N CYS A 4 3.344 3.002 -3.415 1.00 0.00 N ATOM 39 CA CYS A 4 4.132 1.970 -2.758 1.00 0.00 C ATOM 40 C CYS A 4 4.309 0.753 -3.659 1.00 0.00 C ATOM 41 O CYS A 4 5.406 0.212 -3.778 1.00 0.00 O ATOM 42 CB CYS A 4 3.460 1.563 -1.451 1.00 0.00 C ATOM 43 SG CYS A 4 4.230 0.162 -0.588 1.00 0.00 S ATOM 0 H CYS A 4 2.354 2.995 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 4 5.121 2.376 -2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.454 2.423 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.419 1.314 -1.659 1.00 0.00 H new ATOM 48 N GLY A 5 3.220 0.324 -4.283 1.00 0.00 N ATOM 49 CA GLY A 5 3.275 -0.833 -5.155 1.00 0.00 C ATOM 50 C GLY A 5 2.371 -1.944 -4.668 1.00 0.00 C ATOM 51 O GLY A 5 1.720 -2.616 -5.464 1.00 0.00 O ATOM 0 H GLY A 5 2.300 0.756 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.983 -0.542 -6.164 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.301 -1.197 -5.212 1.00 0.00 H new ATOM 55 N ASP A 6 2.328 -2.123 -3.355 1.00 0.00 N ATOM 56 CA ASP A 6 1.494 -3.153 -2.744 1.00 0.00 C ATOM 57 C ASP A 6 0.096 -2.592 -2.487 1.00 0.00 C ATOM 58 O ASP A 6 -0.090 -1.371 -2.408 1.00 0.00 O ATOM 59 CB ASP A 6 2.132 -3.650 -1.439 1.00 0.00 C ATOM 60 CG ASP A 6 1.524 -4.949 -0.927 1.00 0.00 C ATOM 61 OD1 ASP A 6 0.643 -5.516 -1.615 1.00 0.00 O ATOM 62 OD2 ASP A 6 1.937 -5.408 0.163 1.00 0.00 O ATOM 0 H ASP A 6 2.863 -1.566 -2.688 1.00 0.00 H new ATOM 0 HA ASP A 6 1.412 -4.002 -3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.201 -3.795 -1.598 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.025 -2.881 -0.674 1.00 0.00 H new ATOM 67 N THR A 7 -0.883 -3.475 -2.381 1.00 0.00 N ATOM 68 CA THR A 7 -2.262 -3.072 -2.157 1.00 0.00 C ATOM 69 C THR A 7 -2.746 -3.474 -0.767 1.00 0.00 C ATOM 70 O THR A 7 -2.407 -4.545 -0.266 1.00 0.00 O ATOM 71 CB THR A 7 -3.194 -3.687 -3.217 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.059 -5.114 -3.227 1.00 0.00 O ATOM 73 CG2 THR A 7 -2.880 -3.134 -4.600 1.00 0.00 C ATOM 0 H THR A 7 -0.747 -4.484 -2.447 1.00 0.00 H new ATOM 0 HA THR A 7 -2.292 -1.985 -2.236 1.00 0.00 H new ATOM 0 HB THR A 7 -4.220 -3.423 -2.960 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.657 -5.494 -3.903 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.551 -3.583 -5.332 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.015 -2.052 -4.599 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.848 -3.370 -4.861 1.00 0.00 H new ATOM 81 N CYS A 8 -3.545 -2.618 -0.147 1.00 0.00 N ATOM 82 CA CYS A 8 -4.063 -2.902 1.183 1.00 0.00 C ATOM 83 C CYS A 8 -5.586 -2.795 1.195 1.00 0.00 C ATOM 84 O CYS A 8 -6.188 -2.438 2.203 1.00 0.00 O ATOM 85 CB CYS A 8 -3.444 -1.934 2.201 1.00 0.00 C ATOM 86 SG CYS A 8 -3.637 -2.421 3.950 1.00 0.00 S ATOM 0 H CYS A 8 -3.847 -1.727 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.792 -3.921 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.381 -1.833 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.892 -0.950 2.062 1.00 0.00 H new ATOM 91 N PHE A 9 -6.210 -3.106 0.063 1.00 0.00 N ATOM 92 CA PHE A 9 -7.657 -3.040 -0.041 1.00 0.00 C ATOM 93 C PHE A 9 -8.292 -4.397 0.256 1.00 0.00 C ATOM 94 O PHE A 9 -9.498 -4.575 0.102 1.00 0.00 O ATOM 95 CB PHE A 9 -8.061 -2.530 -1.433 1.00 0.00 C ATOM 96 CG PHE A 9 -7.745 -3.454 -2.583 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.544 -4.553 -2.860 1.00 0.00 C ATOM 98 CD2 PHE A 9 -6.662 -3.201 -3.405 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.262 -5.384 -3.927 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.376 -4.025 -4.476 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.176 -5.119 -4.737 1.00 0.00 C ATOM 0 H PHE A 9 -5.736 -3.404 -0.789 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.028 -2.338 0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.133 -2.335 -1.431 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.563 -1.576 -1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.398 -4.762 -2.233 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.031 -2.347 -3.207 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.890 -6.239 -4.127 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.527 -3.813 -5.109 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.953 -5.766 -5.573 1.00 0.00 H new ATOM 111 N VAL A 10 -7.469 -5.345 0.693 1.00 0.00 N ATOM 112 CA VAL A 10 -7.941 -6.690 1.023 1.00 0.00 C ATOM 113 C VAL A 10 -7.110 -7.304 2.142 1.00 0.00 C ATOM 114 O VAL A 10 -7.638 -7.675 3.187 1.00 0.00 O ATOM 115 CB VAL A 10 -7.910 -7.638 -0.201 1.00 0.00 C ATOM 116 CG1 VAL A 10 -9.225 -7.585 -0.963 1.00 0.00 C ATOM 117 CG2 VAL A 10 -6.748 -7.302 -1.129 1.00 0.00 C ATOM 0 H VAL A 10 -6.467 -5.208 0.828 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.975 -6.578 1.350 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.767 -8.652 0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.178 -8.260 -1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.039 -7.889 -0.305 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.402 -6.568 -1.313 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.752 -7.984 -1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.852 -6.277 -1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.808 -7.404 -0.587 1.00 0.00 H new ATOM 127 N LEU A 11 -5.810 -7.406 1.918 1.00 0.00 N ATOM 128 CA LEU A 11 -4.906 -7.968 2.909 1.00 0.00 C ATOM 129 C LEU A 11 -4.235 -6.849 3.698 1.00 0.00 C ATOM 130 O LEU A 11 -4.873 -6.185 4.511 1.00 0.00 O ATOM 131 CB LEU A 11 -3.850 -8.874 2.249 1.00 0.00 C ATOM 132 CG LEU A 11 -4.334 -10.265 1.808 1.00 0.00 C ATOM 133 CD1 LEU A 11 -5.064 -10.967 2.942 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.218 -10.175 0.572 1.00 0.00 C ATOM 0 H LEU A 11 -5.356 -7.106 1.056 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.489 -8.583 3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.451 -8.357 1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.024 -9.004 2.948 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.456 -10.856 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.397 -11.949 2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.391 -11.082 3.792 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.928 -10.373 3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.544 -11.174 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.089 -9.558 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.654 -9.728 -0.247 1.00 0.00 H new ATOM 146 N GLY A 12 -2.952 -6.641 3.449 1.00 0.00 N ATOM 147 CA GLY A 12 -2.219 -5.605 4.139 1.00 0.00 C ATOM 148 C GLY A 12 -0.775 -5.559 3.697 1.00 0.00 C ATOM 149 O GLY A 12 -0.123 -6.600 3.596 1.00 0.00 O ATOM 0 H GLY A 12 -2.403 -7.176 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.689 -4.639 3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.266 -5.779 5.214 1.00 0.00 H new ATOM 153 N CYS A 13 -0.284 -4.362 3.424 1.00 0.00 N ATOM 154 CA CYS A 13 1.090 -4.183 2.981 1.00 0.00 C ATOM 155 C CYS A 13 2.058 -4.494 4.120 1.00 0.00 C ATOM 156 O CYS A 13 2.027 -3.858 5.175 1.00 0.00 O ATOM 157 CB CYS A 13 1.281 -2.761 2.450 1.00 0.00 C ATOM 158 SG CYS A 13 0.199 -2.382 1.029 1.00 0.00 S ATOM 0 H CYS A 13 -0.818 -3.496 3.501 1.00 0.00 H new ATOM 0 HA CYS A 13 1.304 -4.878 2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.082 -2.050 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.321 -2.626 2.154 1.00 0.00 H new ATOM 163 N ASN A 14 2.885 -5.509 3.904 1.00 0.00 N ATOM 164 CA ASN A 14 3.843 -5.969 4.899 1.00 0.00 C ATOM 165 C ASN A 14 5.092 -5.093 4.962 1.00 0.00 C ATOM 166 O ASN A 14 5.789 -5.074 5.978 1.00 0.00 O ATOM 167 CB ASN A 14 4.229 -7.426 4.616 1.00 0.00 C ATOM 168 CG ASN A 14 4.863 -7.622 3.249 1.00 0.00 C ATOM 169 OD1 ASN A 14 6.006 -7.236 3.015 1.00 0.00 O ATOM 170 ND2 ASN A 14 4.116 -8.216 2.330 1.00 0.00 N ATOM 0 H ASN A 14 2.910 -6.037 3.032 1.00 0.00 H new ATOM 0 HA ASN A 14 3.358 -5.898 5.873 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.924 -7.767 5.384 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.340 -8.052 4.690 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.486 -8.366 1.391 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.171 -8.523 2.561 1.00 0.00 H new ATOM 177 N ASP A 15 5.383 -4.392 3.873 1.00 0.00 N ATOM 178 CA ASP A 15 6.563 -3.532 3.805 1.00 0.00 C ATOM 179 C ASP A 15 6.527 -2.467 4.897 1.00 0.00 C ATOM 180 O ASP A 15 5.567 -1.704 5.010 1.00 0.00 O ATOM 181 CB ASP A 15 6.654 -2.880 2.423 1.00 0.00 C ATOM 182 CG ASP A 15 7.890 -2.013 2.232 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.709 -1.881 3.169 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.040 -1.447 1.134 1.00 0.00 O ATOM 0 H ASP A 15 4.819 -4.401 3.023 1.00 0.00 H new ATOM 0 HA ASP A 15 7.448 -4.147 3.966 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.648 -3.661 1.662 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.765 -2.270 2.260 1.00 0.00 H new ATOM 189 N SER A 16 7.587 -2.427 5.696 1.00 0.00 N ATOM 190 CA SER A 16 7.706 -1.473 6.786 1.00 0.00 C ATOM 191 C SER A 16 7.877 -0.053 6.258 1.00 0.00 C ATOM 192 O SER A 16 7.456 0.916 6.890 1.00 0.00 O ATOM 193 CB SER A 16 8.883 -1.858 7.680 1.00 0.00 C ATOM 194 OG SER A 16 8.801 -3.225 8.050 1.00 0.00 O ATOM 0 H SER A 16 8.386 -3.055 5.605 1.00 0.00 H new ATOM 0 HA SER A 16 6.787 -1.499 7.372 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.821 -1.673 7.156 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.888 -1.233 8.573 1.00 0.00 H new ATOM 0 HG SER A 16 9.563 -3.456 8.621 1.00 0.00 H new ATOM 200 N SER A 17 8.474 0.063 5.084 1.00 0.00 N ATOM 201 CA SER A 17 8.676 1.360 4.455 1.00 0.00 C ATOM 202 C SER A 17 7.494 1.661 3.540 1.00 0.00 C ATOM 203 O SER A 17 7.645 2.202 2.439 1.00 0.00 O ATOM 204 CB SER A 17 9.997 1.380 3.675 1.00 0.00 C ATOM 205 OG SER A 17 10.019 0.401 2.644 1.00 0.00 O ATOM 0 H SER A 17 8.829 -0.727 4.545 1.00 0.00 H new ATOM 0 HA SER A 17 8.736 2.132 5.222 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.147 2.368 3.240 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.826 1.204 4.360 1.00 0.00 H new ATOM 0 HG SER A 17 9.812 -0.478 3.023 1.00 0.00 H new ATOM 211 N CYS A 18 6.319 1.274 4.002 1.00 0.00 N ATOM 212 CA CYS A 18 5.093 1.448 3.253 1.00 0.00 C ATOM 213 C CYS A 18 3.923 1.615 4.212 1.00 0.00 C ATOM 214 O CYS A 18 3.916 1.032 5.294 1.00 0.00 O ATOM 215 CB CYS A 18 4.889 0.222 2.365 1.00 0.00 C ATOM 216 SG CYS A 18 3.439 0.287 1.275 1.00 0.00 S ATOM 0 H CYS A 18 6.190 0.829 4.911 1.00 0.00 H new ATOM 0 HA CYS A 18 5.154 2.341 2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.779 0.087 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.805 -0.658 3.003 1.00 0.00 H new ATOM 221 N SER A 19 2.943 2.413 3.828 1.00 0.00 N ATOM 222 CA SER A 19 1.785 2.635 4.677 1.00 0.00 C ATOM 223 C SER A 19 0.529 2.153 3.974 1.00 0.00 C ATOM 224 O SER A 19 0.347 2.400 2.781 1.00 0.00 O ATOM 225 CB SER A 19 1.649 4.111 5.023 1.00 0.00 C ATOM 226 OG SER A 19 2.923 4.726 5.124 1.00 0.00 O ATOM 0 H SER A 19 2.925 2.915 2.940 1.00 0.00 H new ATOM 0 HA SER A 19 1.920 2.072 5.601 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.057 4.615 4.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.112 4.220 5.965 1.00 0.00 H new ATOM 0 HG SER A 19 2.812 5.674 5.345 1.00 0.00 H new ATOM 232 N CYS A 20 -0.322 1.469 4.716 1.00 0.00 N ATOM 233 CA CYS A 20 -1.563 0.939 4.166 1.00 0.00 C ATOM 234 C CYS A 20 -2.514 2.048 3.751 1.00 0.00 C ATOM 235 O CYS A 20 -2.782 2.982 4.507 1.00 0.00 O ATOM 236 CB CYS A 20 -2.251 -0.002 5.158 1.00 0.00 C ATOM 237 SG CYS A 20 -1.928 -1.768 4.841 1.00 0.00 S ATOM 0 H CYS A 20 -0.179 1.265 5.705 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.297 0.371 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.919 0.243 6.167 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.326 0.173 5.125 1.00 0.00 H new ATOM 242 N ASN A 21 -3.025 1.917 2.541 1.00 0.00 N ATOM 243 CA ASN A 21 -3.953 2.860 1.976 1.00 0.00 C ATOM 244 C ASN A 21 -4.829 2.095 0.998 1.00 0.00 C ATOM 245 O ASN A 21 -4.466 0.998 0.566 1.00 0.00 O ATOM 246 CB ASN A 21 -3.214 4.001 1.269 1.00 0.00 C ATOM 247 CG ASN A 21 -4.084 5.227 1.047 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.162 5.351 1.812 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -3.770 6.080 0.221 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.800 1.140 1.920 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.559 3.316 2.759 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.343 4.283 1.860 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.845 3.646 0.307 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.935 5.953 -0.351 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.344 6.915 0.107 1.00 0.00 H new ATOM 256 N TYR A 22 -5.973 2.644 0.672 1.00 0.00 N ATOM 257 CA TYR A 22 -6.894 1.990 -0.243 1.00 0.00 C ATOM 258 C TYR A 22 -6.996 2.764 -1.547 1.00 0.00 C ATOM 259 O TYR A 22 -7.155 3.983 -1.541 1.00 0.00 O ATOM 260 CB TYR A 22 -8.288 1.851 0.385 1.00 0.00 C ATOM 261 CG TYR A 22 -8.359 0.913 1.577 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.601 1.137 2.721 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.202 -0.191 1.559 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.677 0.287 3.807 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.285 -1.045 2.642 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.520 -0.802 3.763 1.00 0.00 C ATOM 267 OH TYR A 22 -8.602 -1.648 4.844 1.00 0.00 O ATOM 0 H TYR A 22 -6.295 3.545 1.025 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.502 0.994 -0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.631 2.838 0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.982 1.499 -0.379 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.941 1.991 2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.803 -0.385 0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.079 0.475 4.686 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.946 -1.899 2.611 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.242 -2.364 4.651 1.00 0.00 H new ATOM 277 N PRO A 23 -6.907 2.061 -2.684 1.00 0.00 N ATOM 278 CA PRO A 23 -6.716 0.609 -2.714 1.00 0.00 C ATOM 279 C PRO A 23 -5.246 0.197 -2.565 1.00 0.00 C ATOM 280 O PRO A 23 -4.934 -0.854 -2.000 1.00 0.00 O ATOM 281 CB PRO A 23 -7.246 0.235 -4.096 1.00 0.00 C ATOM 282 CG PRO A 23 -6.975 1.428 -4.951 1.00 0.00 C ATOM 283 CD PRO A 23 -6.988 2.634 -4.040 1.00 0.00 C ATOM 0 HA PRO A 23 -7.220 0.108 -1.888 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.744 -0.651 -4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.312 0.008 -4.062 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.012 1.333 -5.452 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.731 1.524 -5.730 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.147 3.297 -4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.896 3.222 -4.171 1.00 0.00 H new ATOM 291 N ILE A 24 -4.357 1.032 -3.081 1.00 0.00 N ATOM 292 CA ILE A 24 -2.924 0.772 -3.023 1.00 0.00 C ATOM 293 C ILE A 24 -2.287 1.507 -1.853 1.00 0.00 C ATOM 294 O ILE A 24 -2.830 2.491 -1.363 1.00 0.00 O ATOM 295 CB ILE A 24 -2.193 1.167 -4.335 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.119 2.696 -4.516 1.00 0.00 C ATOM 297 CG2 ILE A 24 -2.870 0.519 -5.535 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.441 3.364 -4.847 1.00 0.00 C ATOM 0 H ILE A 24 -4.605 1.904 -3.549 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.814 -0.304 -2.887 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.170 0.799 -4.263 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.725 3.137 -3.601 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.407 2.919 -5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.346 0.805 -6.447 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.843 -0.565 -5.426 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.906 0.852 -5.592 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.289 4.438 -4.955 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.831 2.957 -5.780 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.154 3.178 -4.044 1.00 0.00 H new ATOM 310 N CYS A 25 -1.137 1.025 -1.414 1.00 0.00 N ATOM 311 CA CYS A 25 -0.428 1.634 -0.300 1.00 0.00 C ATOM 312 C CYS A 25 0.483 2.760 -0.778 1.00 0.00 C ATOM 313 O CYS A 25 0.781 2.871 -1.974 1.00 0.00 O ATOM 314 CB CYS A 25 0.389 0.581 0.440 1.00 0.00 C ATOM 315 SG CYS A 25 -0.604 -0.569 1.439 1.00 0.00 S ATOM 0 H CYS A 25 -0.672 0.210 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.167 2.059 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.966 0.008 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.105 1.084 1.090 1.00 0.00 H new ATOM 320 N VAL A 26 0.919 3.596 0.157 1.00 0.00 N ATOM 321 CA VAL A 26 1.787 4.718 -0.165 1.00 0.00 C ATOM 322 C VAL A 26 3.206 4.498 0.351 1.00 0.00 C ATOM 323 O VAL A 26 3.418 3.844 1.374 1.00 0.00 O ATOM 324 CB VAL A 26 1.234 6.047 0.398 1.00 0.00 C ATOM 325 CG1 VAL A 26 -0.063 6.425 -0.302 1.00 0.00 C ATOM 326 CG2 VAL A 26 1.023 5.957 1.902 1.00 0.00 C ATOM 0 H VAL A 26 0.684 3.516 1.146 1.00 0.00 H new ATOM 0 HA VAL A 26 1.816 4.784 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 26 1.971 6.827 0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.437 7.363 0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.121 6.543 -1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.803 5.640 -0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.634 6.905 2.272 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.311 5.161 2.123 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.973 5.740 2.390 1.00 0.00 H new ATOM 336 N LYS A 27 4.169 5.049 -0.373 1.00 0.00 N ATOM 337 CA LYS A 27 5.576 4.937 -0.019 1.00 0.00 C ATOM 338 C LYS A 27 6.301 6.216 -0.407 1.00 0.00 C ATOM 339 O LYS A 27 6.228 6.638 -1.558 1.00 0.00 O ATOM 340 CB LYS A 27 6.216 3.743 -0.738 1.00 0.00 C ATOM 341 CG LYS A 27 7.731 3.672 -0.590 1.00 0.00 C ATOM 342 CD LYS A 27 8.337 2.625 -1.515 1.00 0.00 C ATOM 343 CE LYS A 27 7.971 1.212 -1.088 1.00 0.00 C ATOM 344 NZ LYS A 27 8.562 0.863 0.230 1.00 0.00 N ATOM 0 H LYS A 27 3.997 5.586 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 27 5.657 4.782 1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.780 2.822 -0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.966 3.793 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.165 4.647 -0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.985 3.436 0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.991 2.797 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.422 2.732 -1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.886 1.117 -1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.317 0.504 -1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.391 -0.143 0.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.586 1.042 0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.123 1.445 0.972 1.00 0.00 H new ATOM 358 N ASP A 28 6.985 6.820 0.564 1.00 0.00 N ATOM 359 CA ASP A 28 7.740 8.063 0.354 1.00 0.00 C ATOM 360 C ASP A 28 6.866 9.132 -0.308 1.00 0.00 C ATOM 361 O ASP A 28 7.285 9.830 -1.228 1.00 0.00 O ATOM 362 CB ASP A 28 8.999 7.793 -0.479 1.00 0.00 C ATOM 363 CG ASP A 28 10.011 8.921 -0.382 1.00 0.00 C ATOM 364 OD1 ASP A 28 10.367 9.296 0.757 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.464 9.411 -1.437 1.00 0.00 O ATOM 0 H ASP A 28 7.034 6.465 1.519 1.00 0.00 H new ATOM 0 HA ASP A 28 8.048 8.442 1.328 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.461 6.864 -0.144 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.717 7.650 -1.522 1.00 0.00 H new TER 370 ASP A 28