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 H2 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 149:sc= -1.15 (180deg=-1.3) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.133 K(o=-0.13,f=-1.1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 78:sc= 1.13 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0391 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -103:sc= 1.03 (180deg=0.217) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.218 9.294 -0.154 1.00 0.00 N ATOM 2 CA GLY A 1 5.488 10.143 -1.065 1.00 0.00 C ATOM 3 C GLY A 1 5.425 9.532 -2.447 1.00 0.00 C ATOM 4 O GLY A 1 5.370 10.236 -3.453 1.00 0.00 O ATOM 0 H3 GLY A 1 6.696 9.880 0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.478 10.302 -0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.966 11.121 -1.118 1.00 0.00 H new ATOM 8 N SER A 2 5.433 8.208 -2.492 1.00 0.00 N ATOM 9 CA SER A 2 5.377 7.482 -3.750 1.00 0.00 C ATOM 10 C SER A 2 4.395 6.323 -3.648 1.00 0.00 C ATOM 11 O SER A 2 4.226 5.728 -2.580 1.00 0.00 O ATOM 12 CB SER A 2 6.761 6.961 -4.129 1.00 0.00 C ATOM 13 OG SER A 2 7.735 7.985 -4.025 1.00 0.00 O ATOM 0 H SER A 2 5.478 7.612 -1.665 1.00 0.00 H new ATOM 0 HA SER A 2 5.036 8.167 -4.527 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.031 6.130 -3.478 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.742 6.575 -5.148 1.00 0.00 H new ATOM 0 HG SER A 2 8.613 7.627 -4.271 1.00 0.00 H new ATOM 19 N LEU A 3 3.747 6.015 -4.758 1.00 0.00 N ATOM 20 CA LEU A 3 2.774 4.933 -4.807 1.00 0.00 C ATOM 21 C LEU A 3 3.467 3.578 -4.867 1.00 0.00 C ATOM 22 O LEU A 3 4.384 3.373 -5.661 1.00 0.00 O ATOM 23 CB LEU A 3 1.855 5.102 -6.020 1.00 0.00 C ATOM 24 CG LEU A 3 1.026 6.388 -6.039 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.235 6.490 -7.333 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.092 6.438 -4.839 1.00 0.00 C ATOM 0 H LEU A 3 3.877 6.502 -5.645 1.00 0.00 H new ATOM 0 HA LEU A 3 2.177 4.974 -3.896 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.464 5.068 -6.924 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.176 4.251 -6.062 1.00 0.00 H new ATOM 0 HG LEU A 3 1.706 7.238 -5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.349 7.410 -7.331 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.922 6.498 -8.179 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.435 5.635 -7.418 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.490 7.359 -4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.582 5.582 -4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.678 6.408 -3.920 1.00 0.00 H new ATOM 38 N CYS A 4 3.016 2.657 -4.034 1.00 0.00 N ATOM 39 CA CYS A 4 3.575 1.317 -3.999 1.00 0.00 C ATOM 40 C CYS A 4 2.698 0.369 -4.802 1.00 0.00 C ATOM 41 O CYS A 4 1.481 0.548 -4.862 1.00 0.00 O ATOM 42 CB CYS A 4 3.686 0.811 -2.556 1.00 0.00 C ATOM 43 SG CYS A 4 4.638 1.904 -1.453 1.00 0.00 S ATOM 0 H CYS A 4 2.259 2.814 -3.369 1.00 0.00 H new ATOM 0 HA CYS A 4 4.573 1.352 -4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.683 0.686 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.152 -0.174 -2.563 1.00 0.00 H new ATOM 48 N GLY A 5 3.311 -0.648 -5.399 1.00 0.00 N ATOM 49 CA GLY A 5 2.555 -1.624 -6.164 1.00 0.00 C ATOM 50 C GLY A 5 1.806 -2.575 -5.251 1.00 0.00 C ATOM 51 O GLY A 5 1.130 -3.497 -5.704 1.00 0.00 O ATOM 0 H GLY A 5 4.317 -0.814 -5.367 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.849 -1.111 -6.817 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.231 -2.189 -6.807 1.00 0.00 H new ATOM 55 N ASP A 6 1.941 -2.331 -3.956 1.00 0.00 N ATOM 56 CA ASP A 6 1.303 -3.134 -2.932 1.00 0.00 C ATOM 57 C ASP A 6 -0.089 -2.596 -2.643 1.00 0.00 C ATOM 58 O ASP A 6 -0.291 -1.378 -2.555 1.00 0.00 O ATOM 59 CB ASP A 6 2.130 -3.093 -1.644 1.00 0.00 C ATOM 60 CG ASP A 6 3.567 -3.520 -1.844 1.00 0.00 C ATOM 61 OD1 ASP A 6 3.817 -4.737 -1.954 1.00 0.00 O ATOM 62 OD2 ASP A 6 4.444 -2.630 -1.904 1.00 0.00 O ATOM 0 H ASP A 6 2.502 -1.563 -3.587 1.00 0.00 H new ATOM 0 HA ASP A 6 1.232 -4.161 -3.289 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.112 -2.081 -1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.665 -3.741 -0.901 1.00 0.00 H new ATOM 67 N THR A 7 -1.043 -3.501 -2.492 1.00 0.00 N ATOM 68 CA THR A 7 -2.412 -3.122 -2.205 1.00 0.00 C ATOM 69 C THR A 7 -2.801 -3.524 -0.786 1.00 0.00 C ATOM 70 O THR A 7 -2.476 -4.620 -0.324 1.00 0.00 O ATOM 71 CB THR A 7 -3.393 -3.745 -3.206 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.132 -5.146 -3.347 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.288 -3.067 -4.564 1.00 0.00 C ATOM 0 H THR A 7 -0.890 -4.507 -2.564 1.00 0.00 H new ATOM 0 HA THR A 7 -2.470 -2.038 -2.298 1.00 0.00 H new ATOM 0 HB THR A 7 -4.403 -3.602 -2.822 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.765 -5.534 -3.987 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.994 -3.527 -5.256 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.520 -2.007 -4.460 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.275 -3.181 -4.950 1.00 0.00 H new ATOM 81 N CYS A 8 -3.486 -2.630 -0.097 1.00 0.00 N ATOM 82 CA CYS A 8 -3.909 -2.881 1.275 1.00 0.00 C ATOM 83 C CYS A 8 -5.387 -3.247 1.330 1.00 0.00 C ATOM 84 O CYS A 8 -5.886 -3.707 2.353 1.00 0.00 O ATOM 85 CB CYS A 8 -3.623 -1.652 2.151 1.00 0.00 C ATOM 86 SG CYS A 8 -3.985 -1.884 3.926 1.00 0.00 S ATOM 0 H CYS A 8 -3.764 -1.720 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.339 -3.726 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.574 -1.379 2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.211 -0.813 1.780 1.00 0.00 H new ATOM 91 N PHE A 9 -6.089 -3.039 0.220 1.00 0.00 N ATOM 92 CA PHE A 9 -7.511 -3.345 0.153 1.00 0.00 C ATOM 93 C PHE A 9 -7.752 -4.852 0.245 1.00 0.00 C ATOM 94 O PHE A 9 -8.817 -5.290 0.667 1.00 0.00 O ATOM 95 CB PHE A 9 -8.134 -2.755 -1.126 1.00 0.00 C ATOM 96 CG PHE A 9 -7.941 -3.568 -2.380 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.800 -4.615 -2.692 1.00 0.00 C ATOM 98 CD2 PHE A 9 -6.923 -3.264 -3.261 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.634 -5.344 -3.854 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.753 -3.986 -4.428 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.609 -5.029 -4.724 1.00 0.00 C ATOM 0 H PHE A 9 -5.696 -2.661 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.001 -2.881 1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.203 -2.624 -0.961 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.713 -1.763 -1.289 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.607 -4.862 -2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.249 -2.450 -3.036 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.305 -6.159 -4.081 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.952 -3.735 -5.107 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.477 -5.596 -5.633 1.00 0.00 H new ATOM 111 N VAL A 10 -6.756 -5.636 -0.160 1.00 0.00 N ATOM 112 CA VAL A 10 -6.865 -7.090 -0.123 1.00 0.00 C ATOM 113 C VAL A 10 -6.765 -7.604 1.308 1.00 0.00 C ATOM 114 O VAL A 10 -7.694 -8.221 1.826 1.00 0.00 O ATOM 115 CB VAL A 10 -5.768 -7.762 -0.978 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.950 -9.273 -1.002 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.765 -7.201 -2.391 1.00 0.00 C ATOM 0 H VAL A 10 -5.866 -5.288 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.840 -7.347 -0.536 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.803 -7.542 -0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.166 -9.724 -1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.891 -9.663 0.014 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.924 -9.515 -1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.984 -7.689 -2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.734 -7.383 -2.857 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.575 -6.128 -2.356 1.00 0.00 H new ATOM 127 N LEU A 11 -5.631 -7.344 1.939 1.00 0.00 N ATOM 128 CA LEU A 11 -5.402 -7.774 3.311 1.00 0.00 C ATOM 129 C LEU A 11 -4.409 -6.836 3.984 1.00 0.00 C ATOM 130 O LEU A 11 -4.682 -6.273 5.042 1.00 0.00 O ATOM 131 CB LEU A 11 -4.883 -9.224 3.326 1.00 0.00 C ATOM 132 CG LEU A 11 -5.059 -9.999 4.643 1.00 0.00 C ATOM 133 CD1 LEU A 11 -4.090 -9.514 5.712 1.00 0.00 C ATOM 134 CD2 LEU A 11 -6.494 -9.892 5.139 1.00 0.00 C ATOM 0 H LEU A 11 -4.852 -6.835 1.522 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.340 -7.740 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.389 -9.776 2.534 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.822 -9.210 3.077 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.834 -11.046 4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.244 -10.084 6.628 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.066 -9.653 5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.265 -8.456 5.909 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.599 -10.447 6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.743 -8.845 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.169 -10.308 4.391 1.00 0.00 H new ATOM 146 N GLY A 12 -3.255 -6.681 3.356 1.00 0.00 N ATOM 147 CA GLY A 12 -2.220 -5.824 3.891 1.00 0.00 C ATOM 148 C GLY A 12 -0.971 -5.866 3.040 1.00 0.00 C ATOM 149 O GLY A 12 -0.634 -6.911 2.482 1.00 0.00 O ATOM 0 H GLY A 12 -3.015 -7.139 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.588 -4.800 3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.979 -6.134 4.908 1.00 0.00 H new ATOM 153 N CYS A 13 -0.297 -4.735 2.926 1.00 0.00 N ATOM 154 CA CYS A 13 0.918 -4.644 2.129 1.00 0.00 C ATOM 155 C CYS A 13 2.101 -5.266 2.862 1.00 0.00 C ATOM 156 O CYS A 13 2.224 -5.138 4.080 1.00 0.00 O ATOM 157 CB CYS A 13 1.195 -3.185 1.775 1.00 0.00 C ATOM 158 SG CYS A 13 -0.150 -2.427 0.808 1.00 0.00 S ATOM 0 H CYS A 13 -0.571 -3.862 3.377 1.00 0.00 H new ATOM 0 HA CYS A 13 0.775 -5.206 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.343 -2.615 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.124 -3.123 1.208 1.00 0.00 H new ATOM 163 N ASN A 14 2.950 -5.964 2.116 1.00 0.00 N ATOM 164 CA ASN A 14 4.111 -6.635 2.687 1.00 0.00 C ATOM 165 C ASN A 14 5.139 -5.631 3.205 1.00 0.00 C ATOM 166 O ASN A 14 5.621 -5.755 4.332 1.00 0.00 O ATOM 167 CB ASN A 14 4.747 -7.563 1.643 1.00 0.00 C ATOM 168 CG ASN A 14 5.883 -8.407 2.202 1.00 0.00 C ATOM 169 OD1 ASN A 14 6.944 -7.899 2.554 1.00 0.00 O ATOM 170 ND2 ASN A 14 5.666 -9.713 2.280 1.00 0.00 N ATOM 0 H ASN A 14 2.854 -6.080 1.107 1.00 0.00 H new ATOM 0 HA ASN A 14 3.774 -7.229 3.536 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.980 -8.222 1.237 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.123 -6.963 0.814 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.393 -10.330 2.642 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.772 -10.100 1.978 1.00 0.00 H new ATOM 177 N ASP A 15 5.471 -4.641 2.383 1.00 0.00 N ATOM 178 CA ASP A 15 6.445 -3.626 2.772 1.00 0.00 C ATOM 179 C ASP A 15 5.919 -2.795 3.936 1.00 0.00 C ATOM 180 O ASP A 15 4.869 -2.161 3.838 1.00 0.00 O ATOM 181 CB ASP A 15 6.782 -2.714 1.587 1.00 0.00 C ATOM 182 CG ASP A 15 7.886 -1.716 1.902 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.445 -1.757 3.018 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.200 -0.882 1.028 1.00 0.00 O ATOM 0 H ASP A 15 5.083 -4.519 1.448 1.00 0.00 H new ATOM 0 HA ASP A 15 7.355 -4.137 3.088 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.085 -3.327 0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.885 -2.173 1.285 1.00 0.00 H new ATOM 189 N SER A 16 6.669 -2.799 5.032 1.00 0.00 N ATOM 190 CA SER A 16 6.305 -2.051 6.226 1.00 0.00 C ATOM 191 C SER A 16 6.544 -0.555 6.029 1.00 0.00 C ATOM 192 O SER A 16 6.147 0.263 6.859 1.00 0.00 O ATOM 193 CB SER A 16 7.112 -2.562 7.418 1.00 0.00 C ATOM 194 OG SER A 16 7.025 -3.975 7.518 1.00 0.00 O ATOM 0 H SER A 16 7.542 -3.319 5.116 1.00 0.00 H new ATOM 0 HA SER A 16 5.242 -2.200 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.155 -2.264 7.311 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.742 -2.105 8.336 1.00 0.00 H new ATOM 0 HG SER A 16 7.550 -4.281 8.287 1.00 0.00 H new ATOM 200 N SER A 17 7.198 -0.207 4.930 1.00 0.00 N ATOM 201 CA SER A 17 7.492 1.180 4.626 1.00 0.00 C ATOM 202 C SER A 17 6.321 1.808 3.873 1.00 0.00 C ATOM 203 O SER A 17 6.106 3.021 3.925 1.00 0.00 O ATOM 204 CB SER A 17 8.772 1.271 3.796 1.00 0.00 C ATOM 205 OG SER A 17 9.729 0.322 4.234 1.00 0.00 O ATOM 0 H SER A 17 7.535 -0.872 4.233 1.00 0.00 H new ATOM 0 HA SER A 17 7.641 1.727 5.557 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.541 1.101 2.744 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.189 2.275 3.872 1.00 0.00 H new ATOM 0 HG SER A 17 9.488 -0.566 3.895 1.00 0.00 H new ATOM 211 N CYS A 18 5.547 0.969 3.194 1.00 0.00 N ATOM 212 CA CYS A 18 4.381 1.434 2.462 1.00 0.00 C ATOM 213 C CYS A 18 3.165 1.412 3.381 1.00 0.00 C ATOM 214 O CYS A 18 2.749 0.354 3.845 1.00 0.00 O ATOM 215 CB CYS A 18 4.125 0.555 1.230 1.00 0.00 C ATOM 216 SG CYS A 18 5.417 0.652 -0.053 1.00 0.00 S ATOM 0 H CYS A 18 5.708 -0.037 3.137 1.00 0.00 H new ATOM 0 HA CYS A 18 4.563 2.453 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.029 -0.482 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.170 0.841 0.788 1.00 0.00 H new ATOM 221 N SER A 19 2.594 2.579 3.639 1.00 0.00 N ATOM 222 CA SER A 19 1.429 2.669 4.499 1.00 0.00 C ATOM 223 C SER A 19 0.172 2.418 3.703 1.00 0.00 C ATOM 224 O SER A 19 0.135 2.611 2.489 1.00 0.00 O ATOM 225 CB SER A 19 1.354 4.021 5.200 1.00 0.00 C ATOM 226 OG SER A 19 0.210 4.116 6.032 1.00 0.00 O ATOM 0 H SER A 19 2.918 3.471 3.266 1.00 0.00 H new ATOM 0 HA SER A 19 1.521 1.902 5.268 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.253 4.171 5.798 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.330 4.817 4.455 1.00 0.00 H new ATOM 0 HG SER A 19 0.194 4.994 6.467 1.00 0.00 H new ATOM 232 N CYS A 20 -0.848 1.986 4.400 1.00 0.00 N ATOM 233 CA CYS A 20 -2.125 1.687 3.777 1.00 0.00 C ATOM 234 C CYS A 20 -2.842 2.949 3.320 1.00 0.00 C ATOM 235 O CYS A 20 -3.103 3.861 4.105 1.00 0.00 O ATOM 236 CB CYS A 20 -3.011 0.877 4.722 1.00 0.00 C ATOM 237 SG CYS A 20 -2.507 -0.867 4.879 1.00 0.00 S ATOM 0 H CYS A 20 -0.824 1.831 5.408 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.921 1.087 2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.996 1.341 5.708 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.040 0.918 4.366 1.00 0.00 H new ATOM 242 N ASN A 21 -3.163 2.970 2.039 1.00 0.00 N ATOM 243 CA ASN A 21 -3.863 4.077 1.412 1.00 0.00 C ATOM 244 C ASN A 21 -4.726 3.488 0.311 1.00 0.00 C ATOM 245 O ASN A 21 -4.410 3.607 -0.873 1.00 0.00 O ATOM 246 CB ASN A 21 -2.874 5.101 0.845 1.00 0.00 C ATOM 247 CG ASN A 21 -3.518 6.447 0.555 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.443 6.555 -0.243 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.025 7.490 1.208 1.00 0.00 N ATOM 0 H ASN A 21 -2.942 2.209 1.397 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.477 4.606 2.141 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.057 5.240 1.553 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.437 4.707 -0.073 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.416 8.419 1.054 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.255 7.363 1.865 1.00 0.00 H new ATOM 256 N TYR A 22 -5.775 2.786 0.750 1.00 0.00 N ATOM 257 CA TYR A 22 -6.709 2.073 -0.125 1.00 0.00 C ATOM 258 C TYR A 22 -6.932 2.780 -1.456 1.00 0.00 C ATOM 259 O TYR A 22 -7.099 3.996 -1.512 1.00 0.00 O ATOM 260 CB TYR A 22 -8.047 1.859 0.588 1.00 0.00 C ATOM 261 CG TYR A 22 -8.004 0.794 1.666 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.040 0.819 2.667 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.928 -0.243 1.675 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.998 -0.157 3.643 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.893 -1.222 2.649 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.926 -1.175 3.631 1.00 0.00 C ATOM 267 OH TYR A 22 -7.885 -2.147 4.601 1.00 0.00 O ATOM 0 H TYR A 22 -6.002 2.696 1.740 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.254 1.109 -0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.365 2.801 1.034 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.801 1.585 -0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.311 1.616 2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.687 -0.285 0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.241 -0.122 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.620 -2.021 2.641 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.609 -2.791 4.450 1.00 0.00 H new ATOM 277 N PRO A 23 -6.921 2.011 -2.555 1.00 0.00 N ATOM 278 CA PRO A 23 -6.728 0.553 -2.519 1.00 0.00 C ATOM 279 C PRO A 23 -5.274 0.091 -2.314 1.00 0.00 C ATOM 280 O PRO A 23 -5.037 -0.974 -1.737 1.00 0.00 O ATOM 281 CB PRO A 23 -7.233 0.116 -3.893 1.00 0.00 C ATOM 282 CG PRO A 23 -6.976 1.282 -4.785 1.00 0.00 C ATOM 283 CD PRO A 23 -7.121 2.511 -3.928 1.00 0.00 C ATOM 0 HA PRO A 23 -7.249 0.117 -1.667 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.707 -0.772 -4.243 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.294 -0.132 -3.863 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.978 1.227 -5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.684 1.301 -5.614 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.383 3.269 -4.189 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.103 2.968 -4.048 1.00 0.00 H new ATOM 291 N ILE A 24 -4.318 0.861 -2.810 1.00 0.00 N ATOM 292 CA ILE A 24 -2.899 0.500 -2.709 1.00 0.00 C ATOM 293 C ILE A 24 -2.242 1.030 -1.431 1.00 0.00 C ATOM 294 O ILE A 24 -2.911 1.368 -0.459 1.00 0.00 O ATOM 295 CB ILE A 24 -2.100 1.009 -3.943 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.007 2.549 -3.980 1.00 0.00 C ATOM 297 CG2 ILE A 24 -2.722 0.483 -5.230 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.297 3.260 -4.345 1.00 0.00 C ATOM 0 H ILE A 24 -4.493 1.744 -3.289 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.870 -0.589 -2.676 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.084 0.625 -3.854 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.679 2.902 -3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.237 2.835 -4.697 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.152 0.847 -6.085 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.707 -0.607 -5.222 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.752 0.832 -5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.131 4.337 -4.345 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.619 2.943 -5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.068 3.011 -3.616 1.00 0.00 H new ATOM 310 N CYS A 25 -0.921 1.084 -1.451 1.00 0.00 N ATOM 311 CA CYS A 25 -0.137 1.577 -0.323 1.00 0.00 C ATOM 312 C CYS A 25 0.795 2.696 -0.782 1.00 0.00 C ATOM 313 O CYS A 25 1.170 2.755 -1.954 1.00 0.00 O ATOM 314 CB CYS A 25 0.663 0.447 0.328 1.00 0.00 C ATOM 315 SG CYS A 25 -0.295 -0.539 1.521 1.00 0.00 S ATOM 0 H CYS A 25 -0.358 0.788 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.824 1.973 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.043 -0.213 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.529 0.873 0.835 1.00 0.00 H new ATOM 320 N VAL A 26 1.159 3.589 0.132 1.00 0.00 N ATOM 321 CA VAL A 26 2.036 4.704 -0.201 1.00 0.00 C ATOM 322 C VAL A 26 3.288 4.701 0.670 1.00 0.00 C ATOM 323 O VAL A 26 3.217 4.531 1.885 1.00 0.00 O ATOM 324 CB VAL A 26 1.319 6.068 -0.066 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.245 6.218 -1.131 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.714 6.234 1.323 1.00 0.00 C ATOM 0 H VAL A 26 0.861 3.562 1.107 1.00 0.00 H new ATOM 0 HA VAL A 26 2.323 4.569 -1.244 1.00 0.00 H new ATOM 0 HB VAL A 26 2.063 6.852 -0.209 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.247 7.184 -1.018 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.701 6.156 -2.119 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.491 5.421 -1.021 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.216 7.201 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.011 5.440 1.501 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.503 6.180 2.073 1.00 0.00 H new ATOM 336 N LYS A 27 4.431 4.888 0.038 1.00 0.00 N ATOM 337 CA LYS A 27 5.703 4.909 0.740 1.00 0.00 C ATOM 338 C LYS A 27 6.303 6.303 0.686 1.00 0.00 C ATOM 339 O LYS A 27 6.734 6.745 -0.380 1.00 0.00 O ATOM 340 CB LYS A 27 6.647 3.886 0.107 1.00 0.00 C ATOM 341 CG LYS A 27 8.015 3.783 0.756 1.00 0.00 C ATOM 342 CD LYS A 27 8.601 2.394 0.552 1.00 0.00 C ATOM 343 CE LYS A 27 8.580 1.973 -0.909 1.00 0.00 C ATOM 344 NZ LYS A 27 8.721 0.500 -1.056 1.00 0.00 N ATOM 0 H LYS A 27 4.506 5.029 -0.969 1.00 0.00 H new ATOM 0 HA LYS A 27 5.549 4.646 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.171 2.906 0.141 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.779 4.139 -0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.683 4.532 0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.935 3.997 1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.627 2.377 0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.038 1.673 1.145 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.646 2.297 -1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.388 2.472 -1.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.692 0.272 -1.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.518 0.039 -0.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.052 0.157 -1.774 1.00 0.00 H new ATOM 358 N ASP A 28 6.302 6.976 1.839 1.00 0.00 N ATOM 359 CA ASP A 28 6.823 8.344 1.980 1.00 0.00 C ATOM 360 C ASP A 28 5.994 9.320 1.147 1.00 0.00 C ATOM 361 O ASP A 28 5.150 10.049 1.672 1.00 0.00 O ATOM 362 CB ASP A 28 8.304 8.409 1.582 1.00 0.00 C ATOM 363 CG ASP A 28 8.944 9.752 1.892 1.00 0.00 C ATOM 364 OD1 ASP A 28 8.584 10.752 1.240 1.00 0.00 O ATOM 365 OD2 ASP A 28 9.808 9.798 2.792 1.00 0.00 O ATOM 0 H ASP A 28 5.938 6.587 2.709 1.00 0.00 H new ATOM 0 HA ASP A 28 6.744 8.634 3.028 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.850 7.623 2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.397 8.206 0.515 1.00 0.00 H new TER 370 ASP A 28