USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -63:sc= 0.0551 USER MOD Single : A 14 GLN : amide:sc= -2.13 K(o=-2.1,f=-4.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.4) USER MOD Single : A 25 ASN : amide:sc= 0.103 X(o=0.1,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.136) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0608 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 2.761 8.901 -0.618 1.00 0.00 N ATOM 26 CA CYS A 2 2.384 7.452 -0.556 1.00 0.00 C ATOM 27 C CYS A 2 1.260 7.138 -1.553 1.00 0.00 C ATOM 28 O CYS A 2 0.756 8.012 -2.234 1.00 0.00 O ATOM 29 CB CYS A 2 1.915 7.204 0.882 1.00 0.00 C ATOM 30 SG CYS A 2 0.852 8.560 1.447 1.00 0.00 S ATOM 0 HA CYS A 2 3.225 6.810 -0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.371 6.261 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.778 7.112 1.541 1.00 0.00 H new ATOM 35 N LEU A 3 0.874 5.890 -1.640 1.00 0.00 N ATOM 36 CA LEU A 3 -0.214 5.494 -2.596 1.00 0.00 C ATOM 37 C LEU A 3 -1.592 5.848 -2.019 1.00 0.00 C ATOM 38 O LEU A 3 -1.744 5.983 -0.822 1.00 0.00 O ATOM 39 CB LEU A 3 -0.083 3.974 -2.756 1.00 0.00 C ATOM 40 CG LEU A 3 1.324 3.619 -3.247 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.093 2.920 -2.125 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.224 2.686 -4.457 1.00 0.00 C ATOM 0 H LEU A 3 1.264 5.124 -1.091 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.122 6.015 -3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.280 3.481 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.827 3.609 -3.464 1.00 0.00 H new ATOM 0 HG LEU A 3 1.849 4.530 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.094 2.667 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.165 3.585 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.568 2.009 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.225 2.434 -4.806 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.699 1.774 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.676 3.185 -5.257 1.00 0.00 H new ATOM 54 N PRO A 4 -2.559 5.983 -2.900 1.00 0.00 N ATOM 55 CA PRO A 4 -3.943 6.323 -2.471 1.00 0.00 C ATOM 56 C PRO A 4 -4.579 5.161 -1.688 1.00 0.00 C ATOM 57 O PRO A 4 -4.057 4.061 -1.682 1.00 0.00 O ATOM 58 CB PRO A 4 -4.675 6.563 -3.793 1.00 0.00 C ATOM 59 CG PRO A 4 -3.896 5.789 -4.806 1.00 0.00 C ATOM 60 CD PRO A 4 -2.461 5.825 -4.358 1.00 0.00 C ATOM 0 HA PRO A 4 -3.983 7.183 -1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.708 6.219 -3.741 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.704 7.624 -4.042 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.257 4.762 -4.871 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.004 6.229 -5.798 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.934 4.910 -4.628 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.919 6.652 -4.816 1.00 0.00 H new ATOM 68 N PRO A 5 -5.689 5.448 -1.048 1.00 0.00 N ATOM 69 CA PRO A 5 -6.401 4.414 -0.251 1.00 0.00 C ATOM 70 C PRO A 5 -7.041 3.370 -1.174 1.00 0.00 C ATOM 71 O PRO A 5 -7.640 3.701 -2.181 1.00 0.00 O ATOM 72 CB PRO A 5 -7.461 5.210 0.505 1.00 0.00 C ATOM 73 CG PRO A 5 -7.687 6.435 -0.321 1.00 0.00 C ATOM 74 CD PRO A 5 -6.384 6.744 -1.008 1.00 0.00 C ATOM 0 HA PRO A 5 -5.743 3.857 0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.380 4.635 0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.121 5.467 1.508 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.479 6.268 -1.051 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.002 7.270 0.305 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.545 7.142 -2.010 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.809 7.489 -0.458 1.00 0.00 H new ATOM 82 N GLY A 6 -6.910 2.111 -0.836 1.00 0.00 N ATOM 83 CA GLY A 6 -7.498 1.033 -1.686 1.00 0.00 C ATOM 84 C GLY A 6 -6.391 0.328 -2.487 1.00 0.00 C ATOM 85 O GLY A 6 -6.580 -0.770 -2.975 1.00 0.00 O ATOM 0 H GLY A 6 -6.419 1.784 -0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.021 0.310 -1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.236 1.458 -2.367 1.00 0.00 H new ATOM 89 N LYS A 7 -5.239 0.949 -2.627 1.00 0.00 N ATOM 90 CA LYS A 7 -4.122 0.313 -3.397 1.00 0.00 C ATOM 91 C LYS A 7 -3.700 -1.006 -2.736 1.00 0.00 C ATOM 92 O LYS A 7 -3.315 -1.021 -1.583 1.00 0.00 O ATOM 93 CB LYS A 7 -2.972 1.324 -3.344 1.00 0.00 C ATOM 94 CG LYS A 7 -3.049 2.253 -4.557 1.00 0.00 C ATOM 95 CD LYS A 7 -2.197 1.686 -5.695 1.00 0.00 C ATOM 96 CE LYS A 7 -1.939 2.776 -6.739 1.00 0.00 C ATOM 97 NZ LYS A 7 -3.074 2.675 -7.702 1.00 0.00 N ATOM 0 H LYS A 7 -5.027 1.869 -2.240 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.415 0.078 -4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.028 1.906 -2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.015 0.802 -3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.084 2.358 -4.882 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.697 3.249 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.251 1.313 -5.303 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.706 0.840 -6.157 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.902 3.762 -6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.983 2.623 -7.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.963 3.393 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.081 1.728 -8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.971 2.833 -7.199 1.00 0.00 H new ATOM 111 N PRO A 8 -3.784 -2.077 -3.493 1.00 0.00 N ATOM 112 CA PRO A 8 -3.403 -3.413 -2.966 1.00 0.00 C ATOM 113 C PRO A 8 -1.883 -3.511 -2.794 1.00 0.00 C ATOM 114 O PRO A 8 -1.140 -3.502 -3.758 1.00 0.00 O ATOM 115 CB PRO A 8 -3.903 -4.379 -4.039 1.00 0.00 C ATOM 116 CG PRO A 8 -3.951 -3.570 -5.296 1.00 0.00 C ATOM 117 CD PRO A 8 -4.233 -2.146 -4.891 1.00 0.00 C ATOM 0 HA PRO A 8 -3.827 -3.624 -1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.234 -5.233 -4.144 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.887 -4.775 -3.786 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.006 -3.638 -5.835 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.727 -3.942 -5.965 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.692 -1.438 -5.519 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.293 -1.908 -4.982 1.00 0.00 H new ATOM 125 N CYS A 9 -1.417 -3.606 -1.573 1.00 0.00 N ATOM 126 CA CYS A 9 0.056 -3.703 -1.337 1.00 0.00 C ATOM 127 C CYS A 9 0.457 -5.151 -1.044 1.00 0.00 C ATOM 128 O CYS A 9 -0.365 -5.978 -0.692 1.00 0.00 O ATOM 129 CB CYS A 9 0.336 -2.803 -0.128 1.00 0.00 C ATOM 130 SG CYS A 9 -0.308 -3.566 1.385 1.00 0.00 S ATOM 0 H CYS A 9 -1.992 -3.621 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 9 0.630 -3.391 -2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.409 -2.636 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.127 -1.827 -0.277 1.00 0.00 H new ATOM 135 N TYR A 10 1.721 -5.461 -1.189 1.00 0.00 N ATOM 136 CA TYR A 10 2.193 -6.855 -0.923 1.00 0.00 C ATOM 137 C TYR A 10 2.844 -6.939 0.462 1.00 0.00 C ATOM 138 O TYR A 10 3.035 -5.940 1.131 1.00 0.00 O ATOM 139 CB TYR A 10 3.216 -7.147 -2.023 1.00 0.00 C ATOM 140 CG TYR A 10 2.513 -7.233 -3.358 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.705 -8.336 -3.655 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.673 -6.207 -4.298 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.057 -8.415 -4.892 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.023 -6.286 -5.535 1.00 0.00 C ATOM 145 CZ TYR A 10 1.215 -7.391 -5.833 1.00 0.00 C ATOM 146 OH TYR A 10 0.575 -7.469 -7.051 1.00 0.00 O ATOM 0 H TYR A 10 2.448 -4.808 -1.481 1.00 0.00 H new ATOM 0 HA TYR A 10 1.376 -7.576 -0.930 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.972 -6.362 -2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.735 -8.082 -1.813 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.582 -9.126 -2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.297 -5.356 -4.069 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.434 -9.267 -5.121 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.144 -5.495 -6.260 1.00 0.00 H new ATOM 0 HH TYR A 10 0.791 -6.676 -7.585 1.00 0.00 H new ATOM 156 N GLY A 11 3.179 -8.128 0.897 1.00 0.00 N ATOM 157 CA GLY A 11 3.808 -8.287 2.242 1.00 0.00 C ATOM 158 C GLY A 11 5.299 -8.616 2.096 1.00 0.00 C ATOM 159 O GLY A 11 6.129 -8.051 2.782 1.00 0.00 O ATOM 0 H GLY A 11 3.044 -8.995 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.686 -7.370 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.306 -9.081 2.795 1.00 0.00 H new ATOM 163 N ALA A 12 5.644 -9.526 1.219 1.00 0.00 N ATOM 164 CA ALA A 12 7.087 -9.891 1.047 1.00 0.00 C ATOM 165 C ALA A 12 7.656 -9.321 -0.261 1.00 0.00 C ATOM 166 O ALA A 12 8.605 -9.849 -0.812 1.00 0.00 O ATOM 167 CB ALA A 12 7.107 -11.424 1.028 1.00 0.00 C ATOM 0 H ALA A 12 4.994 -10.031 0.617 1.00 0.00 H new ATOM 0 HA ALA A 12 7.705 -9.480 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.132 -11.773 0.905 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.704 -11.805 1.967 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.499 -11.786 0.199 1.00 0.00 H new ATOM 173 N THR A 13 7.101 -8.239 -0.754 1.00 0.00 N ATOM 174 CA THR A 13 7.624 -7.629 -2.020 1.00 0.00 C ATOM 175 C THR A 13 6.968 -6.262 -2.268 1.00 0.00 C ATOM 176 O THR A 13 6.278 -6.054 -3.250 1.00 0.00 O ATOM 177 CB THR A 13 7.278 -8.630 -3.136 1.00 0.00 C ATOM 178 OG1 THR A 13 7.877 -8.205 -4.353 1.00 0.00 O ATOM 179 CG2 THR A 13 5.759 -8.714 -3.318 1.00 0.00 C ATOM 0 H THR A 13 6.309 -7.752 -0.335 1.00 0.00 H new ATOM 0 HA THR A 13 8.698 -7.449 -1.974 1.00 0.00 H new ATOM 0 HB THR A 13 7.658 -9.614 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.502 -7.339 -4.617 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.526 -9.425 -4.110 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.299 -9.045 -2.387 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.370 -7.732 -3.586 1.00 0.00 H new ATOM 187 N GLN A 14 7.191 -5.326 -1.386 1.00 0.00 N ATOM 188 CA GLN A 14 6.595 -3.968 -1.565 1.00 0.00 C ATOM 189 C GLN A 14 7.563 -2.896 -1.045 1.00 0.00 C ATOM 190 O GLN A 14 7.610 -2.608 0.136 1.00 0.00 O ATOM 191 CB GLN A 14 5.303 -3.981 -0.741 1.00 0.00 C ATOM 192 CG GLN A 14 4.412 -2.809 -1.174 1.00 0.00 C ATOM 193 CD GLN A 14 4.013 -1.965 0.043 1.00 0.00 C ATOM 194 OE1 GLN A 14 4.533 -2.145 1.129 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.104 -1.038 -0.095 1.00 0.00 N ATOM 0 H GLN A 14 7.761 -5.442 -0.548 1.00 0.00 H new ATOM 0 HA GLN A 14 6.399 -3.738 -2.612 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.777 -4.925 -0.884 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.535 -3.903 0.321 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.941 -2.189 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.519 -3.187 -1.672 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.666 -0.884 -1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.832 -0.467 0.706 1.00 0.00 H new ATOM 204 N LYS A 15 8.339 -2.306 -1.924 1.00 0.00 N ATOM 205 CA LYS A 15 9.310 -1.251 -1.490 1.00 0.00 C ATOM 206 C LYS A 15 8.684 0.150 -1.577 1.00 0.00 C ATOM 207 O LYS A 15 9.378 1.139 -1.707 1.00 0.00 O ATOM 208 CB LYS A 15 10.492 -1.380 -2.458 1.00 0.00 C ATOM 209 CG LYS A 15 11.788 -0.992 -1.739 1.00 0.00 C ATOM 210 CD LYS A 15 12.754 -0.347 -2.739 1.00 0.00 C ATOM 211 CE LYS A 15 14.176 -0.861 -2.489 1.00 0.00 C ATOM 212 NZ LYS A 15 14.699 -1.226 -3.837 1.00 0.00 N ATOM 0 H LYS A 15 8.342 -2.510 -2.923 1.00 0.00 H new ATOM 0 HA LYS A 15 9.612 -1.382 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.562 -2.403 -2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.338 -0.737 -3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.572 -0.298 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.246 -1.874 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.447 -0.580 -3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.726 0.738 -2.638 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.795 -0.096 -2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.172 -1.722 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.670 -1.587 -3.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.094 -1.961 -4.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.698 -0.385 -4.449 1.00 0.00 H new ATOM 226 N ILE A 16 7.379 0.241 -1.500 1.00 0.00 N ATOM 227 CA ILE A 16 6.708 1.579 -1.574 1.00 0.00 C ATOM 228 C ILE A 16 5.902 1.848 -0.289 1.00 0.00 C ATOM 229 O ILE A 16 5.137 1.009 0.148 1.00 0.00 O ATOM 230 CB ILE A 16 5.794 1.506 -2.809 1.00 0.00 C ATOM 231 CG1 ILE A 16 5.051 2.838 -2.979 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.773 0.371 -2.651 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.973 3.867 -3.638 1.00 0.00 C ATOM 0 H ILE A 16 6.748 -0.553 -1.389 1.00 0.00 H new ATOM 0 HA ILE A 16 7.423 2.397 -1.660 1.00 0.00 H new ATOM 0 HB ILE A 16 6.408 1.311 -3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.159 2.692 -3.589 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.717 3.205 -2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.133 0.332 -3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.298 -0.578 -2.541 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.162 0.552 -1.767 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.440 4.810 -3.756 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.851 4.022 -3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.285 3.502 -4.616 1.00 0.00 H new ATOM 245 N PRO A 17 6.109 3.013 0.278 1.00 0.00 N ATOM 246 CA PRO A 17 5.401 3.394 1.529 1.00 0.00 C ATOM 247 C PRO A 17 3.944 3.788 1.239 1.00 0.00 C ATOM 248 O PRO A 17 3.676 4.630 0.402 1.00 0.00 O ATOM 249 CB PRO A 17 6.193 4.594 2.038 1.00 0.00 C ATOM 250 CG PRO A 17 6.839 5.183 0.824 1.00 0.00 C ATOM 251 CD PRO A 17 7.019 4.074 -0.181 1.00 0.00 C ATOM 0 HA PRO A 17 5.352 2.578 2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.540 5.318 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.939 4.290 2.773 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.220 5.979 0.409 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.801 5.628 1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.767 4.406 -1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.052 3.727 -0.209 1.00 0.00 H new ATOM 259 N CYS A 18 3.009 3.194 1.940 1.00 0.00 N ATOM 260 CA CYS A 18 1.567 3.537 1.728 1.00 0.00 C ATOM 261 C CYS A 18 1.156 4.676 2.668 1.00 0.00 C ATOM 262 O CYS A 18 1.835 4.963 3.637 1.00 0.00 O ATOM 263 CB CYS A 18 0.797 2.257 2.070 1.00 0.00 C ATOM 264 SG CYS A 18 0.494 1.313 0.557 1.00 0.00 S ATOM 0 H CYS A 18 3.183 2.484 2.652 1.00 0.00 H new ATOM 0 HA CYS A 18 1.367 3.871 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.367 1.656 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.149 2.506 2.551 1.00 0.00 H new ATOM 269 N CYS A 19 0.048 5.326 2.399 1.00 0.00 N ATOM 270 CA CYS A 19 -0.399 6.442 3.291 1.00 0.00 C ATOM 271 C CYS A 19 -0.834 5.872 4.647 1.00 0.00 C ATOM 272 O CYS A 19 -0.380 6.313 5.687 1.00 0.00 O ATOM 273 CB CYS A 19 -1.583 7.101 2.576 1.00 0.00 C ATOM 274 SG CYS A 19 -1.025 7.919 1.054 1.00 0.00 S ATOM 0 H CYS A 19 -0.562 5.133 1.605 1.00 0.00 H new ATOM 0 HA CYS A 19 0.397 7.163 3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.336 6.350 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.056 7.829 3.236 1.00 0.00 H new ATOM 279 N GLY A 20 -1.699 4.886 4.639 1.00 0.00 N ATOM 280 CA GLY A 20 -2.156 4.269 5.920 1.00 0.00 C ATOM 281 C GLY A 20 -1.281 3.049 6.222 1.00 0.00 C ATOM 282 O GLY A 20 -0.086 3.169 6.416 1.00 0.00 O ATOM 0 H GLY A 20 -2.108 4.482 3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.088 4.992 6.732 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.202 3.973 5.844 1.00 0.00 H new ATOM 286 N VAL A 21 -1.866 1.876 6.250 1.00 0.00 N ATOM 287 CA VAL A 21 -1.065 0.639 6.528 1.00 0.00 C ATOM 288 C VAL A 21 -1.496 -0.480 5.574 1.00 0.00 C ATOM 289 O VAL A 21 -2.445 -0.338 4.826 1.00 0.00 O ATOM 290 CB VAL A 21 -1.367 0.236 7.983 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.156 -0.496 8.570 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.663 1.476 8.840 1.00 0.00 C ATOM 0 H VAL A 21 -2.862 1.720 6.093 1.00 0.00 H new ATOM 0 HA VAL A 21 0.001 0.815 6.384 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.241 -0.415 7.987 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.368 -0.782 9.600 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.050 -1.389 7.980 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.713 0.162 8.548 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.874 1.169 9.864 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.798 2.139 8.831 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.527 2.001 8.434 1.00 0.00 H new ATOM 302 N CYS A 22 -0.812 -1.594 5.602 1.00 0.00 N ATOM 303 CA CYS A 22 -1.183 -2.728 4.701 1.00 0.00 C ATOM 304 C CYS A 22 -2.162 -3.668 5.414 1.00 0.00 C ATOM 305 O CYS A 22 -1.767 -4.526 6.182 1.00 0.00 O ATOM 306 CB CYS A 22 0.132 -3.448 4.384 1.00 0.00 C ATOM 307 SG CYS A 22 0.836 -2.778 2.854 1.00 0.00 S ATOM 0 H CYS A 22 -0.012 -1.769 6.210 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.677 -2.385 3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.836 -3.321 5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.044 -4.518 4.277 1.00 0.00 H new ATOM 312 N SER A 23 -3.436 -3.509 5.162 1.00 0.00 N ATOM 313 CA SER A 23 -4.455 -4.385 5.812 1.00 0.00 C ATOM 314 C SER A 23 -5.379 -4.979 4.748 1.00 0.00 C ATOM 315 O SER A 23 -5.763 -4.309 3.813 1.00 0.00 O ATOM 316 CB SER A 23 -5.236 -3.461 6.749 1.00 0.00 C ATOM 317 OG SER A 23 -5.709 -4.210 7.862 1.00 0.00 O ATOM 0 H SER A 23 -3.816 -2.805 4.529 1.00 0.00 H new ATOM 0 HA SER A 23 -4.006 -5.219 6.351 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.598 -2.646 7.090 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.074 -3.009 6.218 1.00 0.00 H new ATOM 0 HG SER A 23 -6.208 -3.620 8.465 1.00 0.00 H new ATOM 323 N HIS A 24 -5.732 -6.237 4.883 1.00 0.00 N ATOM 324 CA HIS A 24 -6.629 -6.895 3.878 1.00 0.00 C ATOM 325 C HIS A 24 -6.044 -6.766 2.460 1.00 0.00 C ATOM 326 O HIS A 24 -6.758 -6.530 1.500 1.00 0.00 O ATOM 327 CB HIS A 24 -7.976 -6.164 3.989 1.00 0.00 C ATOM 328 CG HIS A 24 -8.986 -7.071 4.634 1.00 0.00 C ATOM 329 ND1 HIS A 24 -9.222 -8.360 4.179 1.00 0.00 N ATOM 330 CD2 HIS A 24 -9.827 -6.894 5.706 1.00 0.00 C ATOM 331 CE1 HIS A 24 -10.169 -8.902 4.966 1.00 0.00 C ATOM 332 NE2 HIS A 24 -10.573 -8.050 5.913 1.00 0.00 N ATOM 0 H HIS A 24 -5.435 -6.839 5.651 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.738 -7.963 4.069 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.861 -5.254 4.577 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.321 -5.863 3.000 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.898 -5.994 6.298 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.556 -9.903 4.847 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.277 -8.212 6.633 1.00 0.00 H new ATOM 340 N ASN A 25 -4.746 -6.931 2.329 1.00 0.00 N ATOM 341 CA ASN A 25 -4.081 -6.835 0.989 1.00 0.00 C ATOM 342 C ASN A 25 -4.332 -5.466 0.335 1.00 0.00 C ATOM 343 O ASN A 25 -4.477 -5.367 -0.869 1.00 0.00 O ATOM 344 CB ASN A 25 -4.699 -7.960 0.150 1.00 0.00 C ATOM 345 CG ASN A 25 -3.650 -8.515 -0.817 1.00 0.00 C ATOM 346 OD1 ASN A 25 -3.006 -9.505 -0.531 1.00 0.00 O ATOM 347 ND2 ASN A 25 -3.449 -7.913 -1.961 1.00 0.00 N ATOM 0 H ASN A 25 -4.113 -7.130 3.104 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.999 -6.934 1.073 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.064 -8.754 0.801 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.558 -7.583 -0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.752 -8.275 -2.612 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.989 -7.082 -2.202 1.00 0.00 H new ATOM 354 N LYS A 26 -4.368 -4.408 1.113 1.00 0.00 N ATOM 355 CA LYS A 26 -4.591 -3.049 0.528 1.00 0.00 C ATOM 356 C LYS A 26 -4.103 -1.962 1.498 1.00 0.00 C ATOM 357 O LYS A 26 -3.779 -2.237 2.638 1.00 0.00 O ATOM 358 CB LYS A 26 -6.105 -2.941 0.288 1.00 0.00 C ATOM 359 CG LYS A 26 -6.862 -2.997 1.620 1.00 0.00 C ATOM 360 CD LYS A 26 -8.113 -2.123 1.532 1.00 0.00 C ATOM 361 CE LYS A 26 -7.748 -0.675 1.871 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.971 0.118 1.563 1.00 0.00 N ATOM 0 H LYS A 26 -4.253 -4.429 2.126 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.036 -2.909 -0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.332 -2.008 -0.228 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.436 -3.753 -0.360 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.139 -4.026 1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.220 -2.651 2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.538 -2.177 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.874 -2.488 2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.467 -0.575 2.919 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.898 -0.334 1.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.743 1.132 1.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.318 -0.133 0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.707 -0.091 2.268 1.00 0.00 H new ATOM 376 N CYS A 27 -4.035 -0.734 1.048 1.00 0.00 N ATOM 377 CA CYS A 27 -3.553 0.369 1.935 1.00 0.00 C ATOM 378 C CYS A 27 -4.693 1.334 2.270 1.00 0.00 C ATOM 379 O CYS A 27 -5.410 1.784 1.399 1.00 0.00 O ATOM 380 CB CYS A 27 -2.466 1.080 1.128 1.00 0.00 C ATOM 381 SG CYS A 27 -0.987 0.040 1.063 1.00 0.00 S ATOM 0 H CYS A 27 -4.293 -0.447 0.104 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.177 -0.008 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.823 1.286 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.228 2.041 1.585 1.00 0.00 H new ATOM 386 N THR A 28 -4.857 1.657 3.529 1.00 0.00 N ATOM 387 CA THR A 28 -5.950 2.600 3.931 1.00 0.00 C ATOM 388 C THR A 28 -5.428 4.050 3.918 1.00 0.00 C ATOM 389 O THR A 28 -5.451 4.692 4.957 1.00 0.00 O ATOM 390 CB THR A 28 -6.364 2.156 5.344 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.205 1.994 6.156 1.00 0.00 O ATOM 392 CG2 THR A 28 -7.125 0.832 5.266 1.00 0.00 C ATOM 393 OXT THR A 28 -5.014 4.496 2.857 1.00 0.00 O ATOM 0 H THR A 28 -4.282 1.309 4.297 1.00 0.00 H new ATOM 0 HA THR A 28 -6.799 2.576 3.248 1.00 0.00 H new ATOM 0 HB THR A 28 -7.008 2.917 5.784 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.473 1.713 7.056 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.417 0.520 6.269 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.017 0.960 4.652 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.485 0.070 4.821 1.00 0.00 H new