USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 11 SER OG : rot 160:sc= 0.564 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 2.01 K(o=2,f=-0.27) USER MOD Single : A 20 ASN : amide:sc= 0.137 X(o=0.14,f=-0.1) USER MOD Single : A 21 THR OG1 : rot -27:sc= 1.16 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -74:sc= 0.887 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -7.414 -7.096 -1.374 1.00 0.00 N ATOM 16 CA ILE A 2 -6.896 -6.314 -0.257 1.00 0.00 C ATOM 17 C ILE A 2 -5.575 -5.622 -0.578 1.00 0.00 C ATOM 18 O ILE A 2 -5.308 -4.540 -0.068 1.00 0.00 O ATOM 19 CB ILE A 2 -6.737 -7.231 0.962 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.417 -6.503 2.267 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.612 -8.265 0.783 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.575 -5.646 2.766 1.00 0.00 C ATOM 0 HA ILE A 2 -7.613 -5.520 -0.045 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.718 -7.702 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.157 -7.235 3.032 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.541 -5.871 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.544 -8.887 1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.829 -8.893 -0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.665 -7.749 0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.289 -5.154 3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.820 -4.893 2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.445 -6.278 2.943 1.00 0.00 H new ATOM 34 N CYS A 3 -4.718 -6.224 -1.393 1.00 0.00 N ATOM 35 CA CYS A 3 -3.467 -5.581 -1.756 1.00 0.00 C ATOM 36 C CYS A 3 -3.751 -4.277 -2.488 1.00 0.00 C ATOM 37 O CYS A 3 -3.151 -3.241 -2.211 1.00 0.00 O ATOM 38 CB CYS A 3 -2.650 -6.519 -2.639 1.00 0.00 C ATOM 39 SG CYS A 3 -0.929 -6.040 -2.775 1.00 0.00 S ATOM 0 H CYS A 3 -4.865 -7.144 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.897 -5.357 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.708 -7.530 -2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.092 -6.547 -3.635 1.00 0.00 H new ATOM 44 N ASP A 4 -4.720 -4.325 -3.405 1.00 0.00 N ATOM 45 CA ASP A 4 -5.199 -3.137 -4.097 1.00 0.00 C ATOM 46 C ASP A 4 -5.821 -2.159 -3.099 1.00 0.00 C ATOM 47 O ASP A 4 -5.544 -0.962 -3.154 1.00 0.00 O ATOM 48 CB ASP A 4 -6.188 -3.537 -5.192 1.00 0.00 C ATOM 49 CG ASP A 4 -6.884 -2.331 -5.766 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.194 -1.437 -6.296 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.134 -2.317 -5.728 1.00 0.00 O ATOM 0 H ASP A 4 -5.190 -5.186 -3.684 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.360 -2.630 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.661 -4.068 -5.985 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.927 -4.226 -4.784 1.00 0.00 H new ATOM 56 N ILE A 5 -6.639 -2.668 -2.172 1.00 0.00 N ATOM 57 CA ILE A 5 -7.182 -1.858 -1.083 1.00 0.00 C ATOM 58 C ILE A 5 -6.048 -1.076 -0.421 1.00 0.00 C ATOM 59 O ILE A 5 -6.095 0.143 -0.379 1.00 0.00 O ATOM 60 CB ILE A 5 -7.976 -2.688 -0.051 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.169 -3.363 -0.732 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.468 -1.824 1.116 1.00 0.00 C ATOM 63 CD1 ILE A 5 -10.150 -4.090 0.189 1.00 0.00 C ATOM 0 H ILE A 5 -6.939 -3.643 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.902 -1.161 -1.511 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.304 -3.445 0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.720 -2.605 -1.289 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.788 -4.079 -1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.022 -2.445 1.820 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.613 -1.375 1.622 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.119 -1.036 0.736 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.952 -4.528 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.626 -4.879 0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.572 -3.382 0.902 1.00 0.00 H new ATOM 75 N ALA A 6 -5.022 -1.751 0.089 1.00 0.00 N ATOM 76 CA ALA A 6 -3.929 -1.130 0.824 1.00 0.00 C ATOM 77 C ALA A 6 -3.285 0.020 0.049 1.00 0.00 C ATOM 78 O ALA A 6 -2.885 1.018 0.647 1.00 0.00 O ATOM 79 CB ALA A 6 -2.898 -2.201 1.180 1.00 0.00 C ATOM 0 H ALA A 6 -4.927 -2.763 0.001 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.333 -0.691 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.075 -1.745 1.731 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.367 -2.967 1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.515 -2.655 0.266 1.00 0.00 H new ATOM 85 N ILE A 7 -3.196 -0.101 -1.272 1.00 0.00 N ATOM 86 CA ILE A 7 -2.650 0.941 -2.130 1.00 0.00 C ATOM 87 C ILE A 7 -3.660 2.084 -2.268 1.00 0.00 C ATOM 88 O ILE A 7 -3.302 3.251 -2.127 1.00 0.00 O ATOM 89 CB ILE A 7 -2.199 0.313 -3.456 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.049 -0.664 -3.141 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.723 1.377 -4.456 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.823 -1.663 -4.267 1.00 0.00 C ATOM 0 H ILE A 7 -3.503 -0.931 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.761 1.395 -1.692 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.041 -0.204 -3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.132 -0.100 -2.967 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.272 -1.201 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.412 0.893 -5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.538 2.070 -4.665 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.881 1.924 -4.032 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.004 -2.331 -4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.731 -2.246 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.573 -1.128 -5.183 1.00 0.00 H new ATOM 104 N ALA A 8 -4.938 1.779 -2.489 1.00 0.00 N ATOM 105 CA ALA A 8 -5.985 2.795 -2.541 1.00 0.00 C ATOM 106 C ALA A 8 -6.093 3.566 -1.218 1.00 0.00 C ATOM 107 O ALA A 8 -6.371 4.763 -1.202 1.00 0.00 O ATOM 108 CB ALA A 8 -7.313 2.127 -2.879 1.00 0.00 C ATOM 0 H ALA A 8 -5.274 0.827 -2.636 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.728 3.519 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.099 2.881 -2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.235 1.632 -3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.555 1.391 -2.113 1.00 0.00 H new ATOM 114 N GLN A 9 -5.885 2.868 -0.107 1.00 0.00 N ATOM 115 CA GLN A 9 -5.826 3.392 1.249 1.00 0.00 C ATOM 116 C GLN A 9 -4.509 4.140 1.458 1.00 0.00 C ATOM 117 O GLN A 9 -4.407 5.007 2.321 1.00 0.00 O ATOM 118 CB GLN A 9 -5.847 2.192 2.202 1.00 0.00 C ATOM 119 CG GLN A 9 -7.154 1.398 2.158 1.00 0.00 C ATOM 120 CD GLN A 9 -8.245 2.029 2.995 1.00 0.00 C ATOM 121 OE1 GLN A 9 -8.304 1.817 4.203 1.00 0.00 O ATOM 122 NE2 GLN A 9 -9.144 2.772 2.374 1.00 0.00 N ATOM 0 H GLN A 9 -5.745 1.858 -0.133 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.661 4.069 1.429 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.019 1.527 1.954 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.680 2.544 3.220 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.493 1.320 1.125 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.971 0.383 2.511 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.069 2.930 1.369 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.913 3.187 2.899 1.00 0.00 H new ATOM 131 N CYS A 10 -3.495 3.734 0.699 1.00 0.00 N ATOM 132 CA CYS A 10 -2.087 4.041 0.844 1.00 0.00 C ATOM 133 C CYS A 10 -1.692 3.931 2.314 1.00 0.00 C ATOM 134 O CYS A 10 -1.402 4.910 2.998 1.00 0.00 O ATOM 135 CB CYS A 10 -1.663 5.350 0.193 1.00 0.00 C ATOM 136 SG CYS A 10 -2.730 6.799 0.203 1.00 0.00 S ATOM 0 H CYS A 10 -3.660 3.127 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.525 3.296 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.724 5.646 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.443 5.127 -0.851 1.00 0.00 H new ATOM 141 N SER A 11 -1.680 2.685 2.779 1.00 0.00 N ATOM 142 CA SER A 11 -1.328 2.264 4.123 1.00 0.00 C ATOM 143 C SER A 11 -0.311 1.134 3.991 1.00 0.00 C ATOM 144 O SER A 11 -0.637 0.076 3.454 1.00 0.00 O ATOM 145 CB SER A 11 -2.595 1.762 4.830 1.00 0.00 C ATOM 146 OG SER A 11 -2.281 1.200 6.093 1.00 0.00 O ATOM 0 H SER A 11 -1.933 1.895 2.185 1.00 0.00 H new ATOM 0 HA SER A 11 -0.905 3.083 4.704 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.295 2.587 4.959 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.091 1.016 4.209 1.00 0.00 H new ATOM 0 HG SER A 11 -3.085 1.183 6.652 1.00 0.00 H new ATOM 152 N LEU A 12 0.914 1.324 4.484 1.00 0.00 N ATOM 153 CA LEU A 12 1.876 0.235 4.522 1.00 0.00 C ATOM 154 C LEU A 12 1.397 -0.801 5.537 1.00 0.00 C ATOM 155 O LEU A 12 1.541 -2.002 5.329 1.00 0.00 O ATOM 156 CB LEU A 12 3.293 0.713 4.854 1.00 0.00 C ATOM 157 CG LEU A 12 3.894 1.633 3.781 1.00 0.00 C ATOM 158 CD1 LEU A 12 3.601 3.098 4.071 1.00 0.00 C ATOM 159 CD2 LEU A 12 5.411 1.450 3.710 1.00 0.00 C ATOM 0 H LEU A 12 1.255 2.210 4.856 1.00 0.00 H new ATOM 0 HA LEU A 12 1.935 -0.210 3.529 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.276 1.242 5.807 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.940 -0.155 4.982 1.00 0.00 H new ATOM 0 HG LEU A 12 3.434 1.358 2.832 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.042 3.719 3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.523 3.256 4.094 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.028 3.370 5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.822 2.109 2.945 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.853 1.696 4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.641 0.415 3.459 1.00 0.00 H new ATOM 171 N THR A 13 0.791 -0.359 6.632 1.00 0.00 N ATOM 172 CA THR A 13 0.233 -1.270 7.611 1.00 0.00 C ATOM 173 C THR A 13 -0.788 -2.199 6.948 1.00 0.00 C ATOM 174 O THR A 13 -0.710 -3.418 7.091 1.00 0.00 O ATOM 175 CB THR A 13 -0.326 -0.474 8.797 1.00 0.00 C ATOM 176 OG1 THR A 13 0.692 0.380 9.301 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.777 -1.403 9.925 1.00 0.00 C ATOM 0 H THR A 13 0.676 0.628 6.861 1.00 0.00 H new ATOM 0 HA THR A 13 1.009 -1.920 8.014 1.00 0.00 H new ATOM 0 HB THR A 13 -1.185 0.100 8.448 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.342 0.894 10.059 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.168 -0.809 10.751 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.556 -2.070 9.557 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.072 -1.993 10.272 1.00 0.00 H new ATOM 185 N LEU A 14 -1.702 -1.649 6.152 1.00 0.00 N ATOM 186 CA LEU A 14 -2.671 -2.474 5.451 1.00 0.00 C ATOM 187 C LEU A 14 -1.972 -3.331 4.392 1.00 0.00 C ATOM 188 O LEU A 14 -2.437 -4.418 4.064 1.00 0.00 O ATOM 189 CB LEU A 14 -3.794 -1.576 4.913 1.00 0.00 C ATOM 190 CG LEU A 14 -5.193 -2.190 5.019 1.00 0.00 C ATOM 191 CD1 LEU A 14 -6.222 -1.093 5.324 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.570 -2.902 3.726 1.00 0.00 C ATOM 0 H LEU A 14 -1.789 -0.647 5.980 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.143 -3.189 6.125 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.781 -0.632 5.458 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.589 -1.344 3.868 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.188 -2.920 5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.215 -1.536 5.398 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.969 -0.609 6.267 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.214 -0.353 4.523 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.567 -3.330 3.824 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.561 -2.189 2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.852 -3.697 3.526 1.00 0.00 H new ATOM 204 N CYS A 15 -0.806 -2.907 3.896 1.00 0.00 N ATOM 205 CA CYS A 15 -0.047 -3.743 2.969 1.00 0.00 C ATOM 206 C CYS A 15 0.431 -5.015 3.648 1.00 0.00 C ATOM 207 O CYS A 15 0.720 -5.985 2.955 1.00 0.00 O ATOM 208 CB CYS A 15 1.151 -3.036 2.331 1.00 0.00 C ATOM 209 SG CYS A 15 0.785 -2.005 0.909 1.00 0.00 S ATOM 0 H CYS A 15 -0.376 -2.009 4.116 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.745 -3.981 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.630 -2.418 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.877 -3.792 2.031 1.00 0.00 H new ATOM 214 N GLN A 16 0.507 -5.068 4.981 1.00 0.00 N ATOM 215 CA GLN A 16 0.844 -6.319 5.641 1.00 0.00 C ATOM 216 C GLN A 16 -0.263 -7.370 5.446 1.00 0.00 C ATOM 217 O GLN A 16 -0.043 -8.540 5.761 1.00 0.00 O ATOM 218 CB GLN A 16 1.181 -6.108 7.122 1.00 0.00 C ATOM 219 CG GLN A 16 2.145 -4.954 7.444 1.00 0.00 C ATOM 220 CD GLN A 16 3.421 -4.898 6.616 1.00 0.00 C ATOM 221 OE1 GLN A 16 4.403 -5.564 6.926 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.463 -4.030 5.617 1.00 0.00 N ATOM 0 H GLN A 16 0.343 -4.278 5.605 1.00 0.00 H new ATOM 0 HA GLN A 16 1.745 -6.707 5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.251 -5.938 7.664 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.611 -7.031 7.510 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.610 -4.013 7.314 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.421 -5.021 8.496 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.633 -3.487 5.378 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.325 -3.904 5.087 1.00 0.00 H new ATOM 231 N ASP A 17 -1.453 -6.993 4.961 1.00 0.00 N ATOM 232 CA ASP A 17 -2.468 -7.950 4.522 1.00 0.00 C ATOM 233 C ASP A 17 -2.140 -8.475 3.116 1.00 0.00 C ATOM 234 O ASP A 17 -2.603 -9.551 2.740 1.00 0.00 O ATOM 235 CB ASP A 17 -3.881 -7.338 4.503 1.00 0.00 C ATOM 236 CG ASP A 17 -4.463 -6.913 5.842 1.00 0.00 C ATOM 237 OD1 ASP A 17 -3.896 -7.262 6.900 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.543 -6.287 5.834 1.00 0.00 O ATOM 0 H ASP A 17 -1.736 -6.018 4.863 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.456 -8.767 5.244 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.865 -6.467 3.848 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.559 -8.063 4.053 1.00 0.00 H new ATOM 243 N CYS A 18 -1.394 -7.716 2.309 1.00 0.00 N ATOM 244 CA CYS A 18 -1.056 -8.108 0.944 1.00 0.00 C ATOM 245 C CYS A 18 -0.007 -9.205 0.963 1.00 0.00 C ATOM 246 O CYS A 18 0.986 -9.075 1.675 1.00 0.00 O ATOM 247 CB CYS A 18 -0.480 -6.945 0.138 1.00 0.00 C ATOM 248 SG CYS A 18 -0.031 -7.470 -1.535 1.00 0.00 S ATOM 0 H CYS A 18 -1.009 -6.813 2.586 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.982 -8.448 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.211 -6.138 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.399 -6.547 0.646 1.00 0.00 H new ATOM 253 N GLU A 19 -0.193 -10.243 0.142 1.00 0.00 N ATOM 254 CA GLU A 19 0.779 -11.304 -0.060 1.00 0.00 C ATOM 255 C GLU A 19 2.176 -10.709 -0.246 1.00 0.00 C ATOM 256 O GLU A 19 3.044 -10.860 0.617 1.00 0.00 O ATOM 257 CB GLU A 19 0.331 -12.190 -1.228 1.00 0.00 C ATOM 258 CG GLU A 19 1.394 -13.167 -1.750 1.00 0.00 C ATOM 259 CD GLU A 19 2.017 -13.987 -0.646 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.306 -14.837 -0.080 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.218 -13.780 -0.370 1.00 0.00 O ATOM 0 H GLU A 19 -1.043 -10.365 -0.409 1.00 0.00 H new ATOM 0 HA GLU A 19 0.836 -11.944 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.543 -12.761 -0.916 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.015 -11.548 -2.050 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.941 -13.835 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.174 -12.608 -2.267 1.00 0.00 H new ATOM 268 N ASN A 20 2.409 -10.010 -1.357 1.00 0.00 N ATOM 269 CA ASN A 20 3.693 -9.412 -1.632 1.00 0.00 C ATOM 270 C ASN A 20 3.781 -8.056 -0.949 1.00 0.00 C ATOM 271 O ASN A 20 3.874 -7.007 -1.580 1.00 0.00 O ATOM 272 CB ASN A 20 4.022 -9.424 -3.124 1.00 0.00 C ATOM 273 CG ASN A 20 3.068 -8.772 -4.118 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.957 -9.263 -5.235 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.403 -7.677 -3.794 1.00 0.00 N ATOM 0 H ASN A 20 1.709 -9.849 -2.082 1.00 0.00 H new ATOM 0 HA ASN A 20 4.489 -10.017 -1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.994 -8.946 -3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.139 -10.466 -3.422 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.790 -7.232 -4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.503 -7.277 -2.861 1.00 0.00 H new ATOM 282 N THR A 21 3.776 -8.096 0.376 1.00 0.00 N ATOM 283 CA THR A 21 3.903 -6.951 1.247 1.00 0.00 C ATOM 284 C THR A 21 4.862 -5.860 0.733 1.00 0.00 C ATOM 285 O THR A 21 4.396 -4.754 0.496 1.00 0.00 O ATOM 286 CB THR A 21 4.212 -7.472 2.641 1.00 0.00 C ATOM 287 OG1 THR A 21 3.336 -8.541 2.944 1.00 0.00 O ATOM 288 CG2 THR A 21 4.115 -6.385 3.697 1.00 0.00 C ATOM 0 H THR A 21 3.678 -8.971 0.890 1.00 0.00 H new ATOM 0 HA THR A 21 2.960 -6.405 1.272 1.00 0.00 H new ATOM 0 HB THR A 21 5.243 -7.825 2.650 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.505 -8.438 2.434 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.344 -6.807 4.676 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.826 -5.591 3.468 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.105 -5.976 3.706 1.00 0.00 H new ATOM 296 N PRO A 22 6.165 -6.094 0.506 1.00 0.00 N ATOM 297 CA PRO A 22 7.066 -5.011 0.124 1.00 0.00 C ATOM 298 C PRO A 22 6.746 -4.414 -1.252 1.00 0.00 C ATOM 299 O PRO A 22 6.965 -3.220 -1.455 1.00 0.00 O ATOM 300 CB PRO A 22 8.468 -5.625 0.162 1.00 0.00 C ATOM 301 CG PRO A 22 8.217 -7.113 -0.085 1.00 0.00 C ATOM 302 CD PRO A 22 6.896 -7.343 0.646 1.00 0.00 C ATOM 0 HA PRO A 22 6.966 -4.168 0.807 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.115 -5.195 -0.603 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.954 -5.455 1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.139 -7.342 -1.148 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.018 -7.733 0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.343 -8.175 0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.063 -7.587 1.695 1.00 0.00 H new ATOM 310 N ILE A 23 6.233 -5.216 -2.188 1.00 0.00 N ATOM 311 CA ILE A 23 5.756 -4.733 -3.483 1.00 0.00 C ATOM 312 C ILE A 23 4.586 -3.777 -3.254 1.00 0.00 C ATOM 313 O ILE A 23 4.473 -2.717 -3.871 1.00 0.00 O ATOM 314 CB ILE A 23 5.350 -5.924 -4.353 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.603 -6.643 -4.856 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.393 -5.575 -5.501 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.213 -6.010 -6.104 1.00 0.00 C ATOM 0 H ILE A 23 6.137 -6.224 -2.067 1.00 0.00 H new ATOM 0 HA ILE A 23 6.545 -4.192 -4.006 1.00 0.00 H new ATOM 0 HB ILE A 23 4.773 -6.595 -3.717 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.350 -6.652 -4.062 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.354 -7.682 -5.071 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.158 -6.477 -6.066 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.475 -5.152 -5.093 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.866 -4.847 -6.160 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.097 -6.573 -6.402 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.483 -6.025 -6.913 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.495 -4.979 -5.889 1.00 0.00 H new ATOM 329 N CYS A 24 3.687 -4.177 -2.361 1.00 0.00 N ATOM 330 CA CYS A 24 2.548 -3.361 -1.985 1.00 0.00 C ATOM 331 C CYS A 24 3.030 -2.062 -1.349 1.00 0.00 C ATOM 332 O CYS A 24 2.622 -0.984 -1.765 1.00 0.00 O ATOM 333 CB CYS A 24 1.625 -4.169 -1.082 1.00 0.00 C ATOM 334 SG CYS A 24 0.125 -3.329 -0.553 1.00 0.00 S ATOM 0 H CYS A 24 3.731 -5.076 -1.880 1.00 0.00 H new ATOM 0 HA CYS A 24 1.968 -3.079 -2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.343 -5.083 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.184 -4.469 -0.196 1.00 0.00 H new ATOM 339 N GLU A 25 3.954 -2.152 -0.391 1.00 0.00 N ATOM 340 CA GLU A 25 4.586 -1.013 0.249 1.00 0.00 C ATOM 341 C GLU A 25 5.184 -0.072 -0.804 1.00 0.00 C ATOM 342 O GLU A 25 5.003 1.141 -0.740 1.00 0.00 O ATOM 343 CB GLU A 25 5.637 -1.552 1.230 1.00 0.00 C ATOM 344 CG GLU A 25 4.972 -2.105 2.502 1.00 0.00 C ATOM 345 CD GLU A 25 5.969 -2.410 3.601 1.00 0.00 C ATOM 346 OE1 GLU A 25 6.909 -1.615 3.815 1.00 0.00 O ATOM 347 OE2 GLU A 25 5.791 -3.423 4.301 1.00 0.00 O ATOM 0 H GLU A 25 4.288 -3.047 -0.034 1.00 0.00 H new ATOM 0 HA GLU A 25 3.860 -0.419 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.219 -2.338 0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.333 -0.757 1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.243 -1.382 2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.423 -3.013 2.254 1.00 0.00 H new ATOM 354 N LEU A 26 5.893 -0.621 -1.788 1.00 0.00 N ATOM 355 CA LEU A 26 6.441 0.164 -2.882 1.00 0.00 C ATOM 356 C LEU A 26 5.332 0.956 -3.573 1.00 0.00 C ATOM 357 O LEU A 26 5.422 2.178 -3.719 1.00 0.00 O ATOM 358 CB LEU A 26 7.214 -0.751 -3.826 1.00 0.00 C ATOM 359 CG LEU A 26 8.131 -0.011 -4.805 1.00 0.00 C ATOM 360 CD1 LEU A 26 7.414 0.485 -6.064 1.00 0.00 C ATOM 361 CD2 LEU A 26 9.010 1.077 -4.184 1.00 0.00 C ATOM 0 H LEU A 26 6.101 -1.618 -1.846 1.00 0.00 H new ATOM 0 HA LEU A 26 7.148 0.902 -2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.815 -1.442 -3.234 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.504 -1.352 -4.394 1.00 0.00 H new ATOM 0 HG LEU A 26 8.826 -0.790 -5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.126 0.999 -6.710 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.987 -0.364 -6.598 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.618 1.174 -5.782 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.620 1.539 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.378 1.834 -3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.659 0.634 -3.429 1.00 0.00 H new ATOM 373 N ALA A 27 4.268 0.269 -3.983 1.00 0.00 N ATOM 374 CA ALA A 27 3.151 0.922 -4.641 1.00 0.00 C ATOM 375 C ALA A 27 2.519 1.988 -3.746 1.00 0.00 C ATOM 376 O ALA A 27 2.242 3.077 -4.244 1.00 0.00 O ATOM 377 CB ALA A 27 2.132 -0.103 -5.122 1.00 0.00 C ATOM 0 H ALA A 27 4.161 -0.739 -3.869 1.00 0.00 H new ATOM 0 HA ALA A 27 3.532 1.440 -5.521 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.304 0.409 -5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.607 -0.784 -5.829 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.755 -0.669 -4.270 1.00 0.00 H new ATOM 383 N VAL A 28 2.321 1.719 -2.453 1.00 0.00 N ATOM 384 CA VAL A 28 1.838 2.701 -1.484 1.00 0.00 C ATOM 385 C VAL A 28 2.700 3.957 -1.555 1.00 0.00 C ATOM 386 O VAL A 28 2.192 5.064 -1.728 1.00 0.00 O ATOM 387 CB VAL A 28 1.819 2.121 -0.064 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.673 3.200 1.016 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.680 1.120 0.097 1.00 0.00 C ATOM 0 H VAL A 28 2.495 0.800 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 28 0.811 2.964 -1.735 1.00 0.00 H new ATOM 0 HB VAL A 28 2.782 1.628 0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.666 2.731 2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.510 3.895 0.951 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.739 3.742 0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.686 0.722 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.271 1.618 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.810 0.304 -0.614 1.00 0.00 H new ATOM 399 N LYS A 29 4.016 3.785 -1.438 1.00 0.00 N ATOM 400 CA LYS A 29 4.926 4.904 -1.443 1.00 0.00 C ATOM 401 C LYS A 29 4.883 5.650 -2.778 1.00 0.00 C ATOM 402 O LYS A 29 5.193 6.839 -2.841 1.00 0.00 O ATOM 403 CB LYS A 29 6.320 4.378 -1.109 1.00 0.00 C ATOM 404 CG LYS A 29 6.383 3.836 0.328 1.00 0.00 C ATOM 405 CD LYS A 29 7.710 3.134 0.621 1.00 0.00 C ATOM 406 CE LYS A 29 8.944 3.976 0.273 1.00 0.00 C ATOM 407 NZ LYS A 29 8.975 5.295 0.941 1.00 0.00 N ATOM 0 H LYS A 29 4.466 2.875 -1.339 1.00 0.00 H new ATOM 0 HA LYS A 29 4.632 5.636 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.591 3.588 -1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.051 5.177 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.245 4.657 1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.561 3.138 0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.746 2.872 1.678 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.748 2.200 0.060 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.841 3.420 0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.978 4.125 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.835 5.807 0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.138 5.845 0.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.974 5.162 1.972 1.00 0.00 H new ATOM 421 N GLY A 30 4.523 4.941 -3.846 1.00 0.00 N ATOM 422 CA GLY A 30 4.404 5.512 -5.169 1.00 0.00 C ATOM 423 C GLY A 30 3.063 6.214 -5.372 1.00 0.00 C ATOM 424 O GLY A 30 2.977 7.172 -6.135 1.00 0.00 O ATOM 0 H GLY A 30 4.305 3.945 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.214 6.224 -5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.518 4.725 -5.915 1.00 0.00 H new ATOM 428 N SER A 31 1.998 5.749 -4.723 1.00 0.00 N ATOM 429 CA SER A 31 0.668 6.278 -4.973 1.00 0.00 C ATOM 430 C SER A 31 0.483 7.537 -4.135 1.00 0.00 C ATOM 431 O SER A 31 -0.017 8.545 -4.636 1.00 0.00 O ATOM 432 CB SER A 31 -0.397 5.216 -4.664 1.00 0.00 C ATOM 433 OG SER A 31 -0.050 4.458 -3.525 1.00 0.00 O ATOM 0 H SER A 31 2.034 5.009 -4.022 1.00 0.00 H new ATOM 0 HA SER A 31 0.554 6.539 -6.025 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.360 5.700 -4.502 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.513 4.554 -5.522 1.00 0.00 H new ATOM 0 HG SER A 31 0.670 3.834 -3.754 1.00 0.00 H new ATOM 439 N CYS A 32 0.888 7.495 -2.870 1.00 0.00 N ATOM 440 CA CYS A 32 0.741 8.607 -1.938 1.00 0.00 C ATOM 441 C CYS A 32 2.118 8.918 -1.376 1.00 0.00 C ATOM 442 O CYS A 32 2.910 7.997 -1.180 1.00 0.00 O ATOM 443 CB CYS A 32 -0.208 8.208 -0.811 1.00 0.00 C ATOM 444 SG CYS A 32 -1.892 7.872 -1.372 1.00 0.00 S ATOM 0 H CYS A 32 1.334 6.676 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 32 0.329 9.483 -2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.184 7.321 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.233 9.006 -0.068 1.00 0.00 H new