USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.063 USER MOD Single : A 14 GLN :FLIP amide:sc= 0.791 F(o=-0.48,f=0.79) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0165 USER MOD Single : A 24 HIS : no HD1:sc= -0.0548 X(o=-0.055,f=-0.0033) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0405 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.879 9.513 -1.073 1.00 0.00 N ATOM 2 CA LYS A 1 5.507 9.427 -1.660 1.00 0.00 C ATOM 3 C LYS A 1 4.815 8.136 -1.207 1.00 0.00 C ATOM 4 O LYS A 1 5.420 7.080 -1.158 1.00 0.00 O ATOM 5 CB LYS A 1 5.719 9.420 -3.177 1.00 0.00 C ATOM 6 CG LYS A 1 5.655 10.853 -3.709 1.00 0.00 C ATOM 7 CD LYS A 1 5.520 10.827 -5.233 1.00 0.00 C ATOM 8 CE LYS A 1 4.043 10.683 -5.618 1.00 0.00 C ATOM 9 NZ LYS A 1 3.532 12.079 -5.741 1.00 0.00 N ATOM 0 H1 LYS A 1 7.337 10.392 -1.388 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.813 9.509 -0.035 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.443 8.697 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 1 4.872 10.255 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.684 8.974 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.956 8.808 -3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.808 11.379 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.554 11.399 -3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.930 11.743 -5.660 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.096 9.998 -5.645 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.932 10.139 -6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.491 10.127 -4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.526 12.059 -6.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.643 12.571 -4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.070 12.582 -6.475 1.00 0.00 H new ATOM 25 N CYS A 2 3.548 8.214 -0.878 1.00 0.00 N ATOM 26 CA CYS A 2 2.809 6.995 -0.426 1.00 0.00 C ATOM 27 C CYS A 2 1.653 6.676 -1.385 1.00 0.00 C ATOM 28 O CYS A 2 1.316 7.464 -2.251 1.00 0.00 O ATOM 29 CB CYS A 2 2.275 7.342 0.969 1.00 0.00 C ATOM 30 SG CYS A 2 0.890 8.505 0.830 1.00 0.00 S ATOM 0 H CYS A 2 2.994 9.070 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 2 3.450 6.114 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.950 6.435 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.069 7.780 1.573 1.00 0.00 H new ATOM 35 N LEU A 3 1.046 5.526 -1.234 1.00 0.00 N ATOM 36 CA LEU A 3 -0.094 5.144 -2.128 1.00 0.00 C ATOM 37 C LEU A 3 -1.420 5.616 -1.522 1.00 0.00 C ATOM 38 O LEU A 3 -1.510 5.827 -0.328 1.00 0.00 O ATOM 39 CB LEU A 3 -0.059 3.614 -2.201 1.00 0.00 C ATOM 40 CG LEU A 3 1.321 3.146 -2.672 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.954 2.272 -1.587 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.176 2.338 -3.963 1.00 0.00 C ATOM 0 H LEU A 3 1.290 4.832 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.009 5.599 -3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.282 3.189 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.827 3.256 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 3 1.956 4.012 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.937 1.936 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.058 2.850 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.319 1.406 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.159 2.006 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.543 1.470 -3.780 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.723 2.962 -4.734 1.00 0.00 H new ATOM 54 N PRO A 4 -2.416 5.756 -2.366 1.00 0.00 N ATOM 55 CA PRO A 4 -3.751 6.196 -1.891 1.00 0.00 C ATOM 56 C PRO A 4 -4.432 5.065 -1.107 1.00 0.00 C ATOM 57 O PRO A 4 -4.080 3.908 -1.257 1.00 0.00 O ATOM 58 CB PRO A 4 -4.509 6.512 -3.177 1.00 0.00 C ATOM 59 CG PRO A 4 -3.841 5.687 -4.229 1.00 0.00 C ATOM 60 CD PRO A 4 -2.400 5.523 -3.817 1.00 0.00 C ATOM 0 HA PRO A 4 -3.709 7.051 -1.216 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.565 6.257 -3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.457 7.574 -3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.327 4.716 -4.323 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.910 6.174 -5.202 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.027 4.527 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.755 6.237 -4.329 1.00 0.00 H new ATOM 68 N PRO A 5 -5.380 5.438 -0.287 1.00 0.00 N ATOM 69 CA PRO A 5 -6.109 4.444 0.539 1.00 0.00 C ATOM 70 C PRO A 5 -7.098 3.645 -0.316 1.00 0.00 C ATOM 71 O PRO A 5 -7.975 4.202 -0.953 1.00 0.00 O ATOM 72 CB PRO A 5 -6.841 5.302 1.569 1.00 0.00 C ATOM 73 CG PRO A 5 -6.995 6.643 0.924 1.00 0.00 C ATOM 74 CD PRO A 5 -5.862 6.806 -0.059 1.00 0.00 C ATOM 0 HA PRO A 5 -5.451 3.706 0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.811 4.873 1.821 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.273 5.374 2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.957 6.716 0.416 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.969 7.434 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.203 7.267 -0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.075 7.443 0.344 1.00 0.00 H new ATOM 82 N GLY A 6 -6.957 2.343 -0.336 1.00 0.00 N ATOM 83 CA GLY A 6 -7.878 1.493 -1.145 1.00 0.00 C ATOM 84 C GLY A 6 -7.068 0.675 -2.160 1.00 0.00 C ATOM 85 O GLY A 6 -7.409 -0.453 -2.464 1.00 0.00 O ATOM 0 H GLY A 6 -6.239 1.831 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.441 0.826 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.604 2.119 -1.664 1.00 0.00 H new ATOM 89 N LYS A 7 -6.000 1.235 -2.683 1.00 0.00 N ATOM 90 CA LYS A 7 -5.161 0.488 -3.675 1.00 0.00 C ATOM 91 C LYS A 7 -4.620 -0.802 -3.043 1.00 0.00 C ATOM 92 O LYS A 7 -4.378 -0.846 -1.854 1.00 0.00 O ATOM 93 CB LYS A 7 -4.006 1.433 -4.024 1.00 0.00 C ATOM 94 CG LYS A 7 -4.431 2.375 -5.155 1.00 0.00 C ATOM 95 CD LYS A 7 -4.492 1.602 -6.474 1.00 0.00 C ATOM 96 CE LYS A 7 -4.777 2.572 -7.627 1.00 0.00 C ATOM 97 NZ LYS A 7 -6.259 2.734 -7.647 1.00 0.00 N ATOM 0 H LYS A 7 -5.674 2.177 -2.465 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.731 0.201 -4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.718 2.011 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.132 0.857 -4.327 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.405 2.810 -4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.724 3.201 -5.239 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.549 1.083 -6.647 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.271 0.841 -6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.279 3.528 -7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.412 2.175 -8.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.527 3.385 -8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.707 1.809 -7.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.578 3.120 -6.736 1.00 0.00 H new ATOM 111 N PRO A 8 -4.448 -1.814 -3.859 1.00 0.00 N ATOM 112 CA PRO A 8 -3.937 -3.115 -3.358 1.00 0.00 C ATOM 113 C PRO A 8 -2.453 -3.007 -2.974 1.00 0.00 C ATOM 114 O PRO A 8 -1.655 -2.422 -3.682 1.00 0.00 O ATOM 115 CB PRO A 8 -4.134 -4.060 -4.541 1.00 0.00 C ATOM 116 CG PRO A 8 -4.149 -3.173 -5.746 1.00 0.00 C ATOM 117 CD PRO A 8 -4.709 -1.845 -5.306 1.00 0.00 C ATOM 0 HA PRO A 8 -4.450 -3.456 -2.459 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.329 -4.792 -4.600 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.066 -4.618 -4.450 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.144 -3.053 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.761 -3.607 -6.537 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.221 -1.016 -5.818 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.775 -1.769 -5.522 1.00 0.00 H new ATOM 125 N CYS A 9 -2.093 -3.572 -1.851 1.00 0.00 N ATOM 126 CA CYS A 9 -0.676 -3.528 -1.383 1.00 0.00 C ATOM 127 C CYS A 9 -0.069 -4.936 -1.455 1.00 0.00 C ATOM 128 O CYS A 9 -0.751 -5.925 -1.248 1.00 0.00 O ATOM 129 CB CYS A 9 -0.766 -3.030 0.065 1.00 0.00 C ATOM 130 SG CYS A 9 0.721 -3.500 0.985 1.00 0.00 S ATOM 0 H CYS A 9 -2.731 -4.069 -1.229 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.040 -2.882 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.882 -1.946 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.648 -3.451 0.547 1.00 0.00 H new ATOM 135 N TYR A 10 1.201 -5.035 -1.755 1.00 0.00 N ATOM 136 CA TYR A 10 1.852 -6.381 -1.855 1.00 0.00 C ATOM 137 C TYR A 10 2.483 -6.776 -0.512 1.00 0.00 C ATOM 138 O TYR A 10 3.693 -6.794 -0.364 1.00 0.00 O ATOM 139 CB TYR A 10 2.928 -6.229 -2.941 1.00 0.00 C ATOM 140 CG TYR A 10 2.291 -5.746 -4.227 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.435 -6.588 -4.947 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.560 -4.452 -4.695 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.845 -6.136 -6.132 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.968 -4.003 -5.881 1.00 0.00 C ATOM 145 CZ TYR A 10 1.112 -4.843 -6.601 1.00 0.00 C ATOM 146 OH TYR A 10 0.530 -4.398 -7.770 1.00 0.00 O ATOM 0 H TYR A 10 1.818 -4.243 -1.936 1.00 0.00 H new ATOM 0 HA TYR A 10 1.136 -7.164 -2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.691 -5.522 -2.614 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.428 -7.183 -3.107 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.230 -7.586 -4.588 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.223 -3.803 -4.141 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.183 -6.785 -6.686 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.173 -3.006 -6.241 1.00 0.00 H new ATOM 0 HH TYR A 10 0.820 -3.480 -7.951 1.00 0.00 H new ATOM 156 N GLY A 11 1.667 -7.096 0.465 1.00 0.00 N ATOM 157 CA GLY A 11 2.197 -7.494 1.806 1.00 0.00 C ATOM 158 C GLY A 11 3.124 -6.402 2.351 1.00 0.00 C ATOM 159 O GLY A 11 2.897 -5.224 2.147 1.00 0.00 O ATOM 0 H GLY A 11 0.650 -7.098 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.371 -7.659 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.739 -8.436 1.726 1.00 0.00 H new ATOM 163 N ALA A 12 4.168 -6.787 3.038 1.00 0.00 N ATOM 164 CA ALA A 12 5.119 -5.775 3.595 1.00 0.00 C ATOM 165 C ALA A 12 6.502 -5.948 2.955 1.00 0.00 C ATOM 166 O ALA A 12 7.512 -5.996 3.633 1.00 0.00 O ATOM 167 CB ALA A 12 5.169 -6.067 5.097 1.00 0.00 C ATOM 0 H ALA A 12 4.405 -7.759 3.238 1.00 0.00 H new ATOM 0 HA ALA A 12 4.806 -4.750 3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.848 -5.365 5.582 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.171 -5.959 5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.524 -7.085 5.258 1.00 0.00 H new ATOM 173 N THR A 13 6.554 -6.046 1.645 1.00 0.00 N ATOM 174 CA THR A 13 7.870 -6.222 0.952 1.00 0.00 C ATOM 175 C THR A 13 7.820 -5.596 -0.452 1.00 0.00 C ATOM 176 O THR A 13 7.932 -6.274 -1.460 1.00 0.00 O ATOM 177 CB THR A 13 8.083 -7.743 0.883 1.00 0.00 C ATOM 178 OG1 THR A 13 9.371 -8.015 0.348 1.00 0.00 O ATOM 179 CG2 THR A 13 7.011 -8.387 -0.003 1.00 0.00 C ATOM 0 H THR A 13 5.742 -6.012 1.028 1.00 0.00 H new ATOM 0 HA THR A 13 8.689 -5.729 1.477 1.00 0.00 H new ATOM 0 HB THR A 13 8.007 -8.160 1.887 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.423 -7.674 -0.569 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.172 -9.464 -0.044 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.024 -8.183 0.413 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.073 -7.972 -1.009 1.00 0.00 H new ATOM 187 N GLN A 14 7.660 -4.302 -0.518 1.00 0.00 N ATOM 188 CA GLN A 14 7.609 -3.615 -1.844 1.00 0.00 C ATOM 189 C GLN A 14 8.397 -2.300 -1.792 1.00 0.00 C ATOM 190 O GLN A 14 8.772 -1.836 -0.730 1.00 0.00 O ATOM 191 CB GLN A 14 6.119 -3.356 -2.115 1.00 0.00 C ATOM 192 CG GLN A 14 5.522 -2.472 -1.015 1.00 0.00 C ATOM 193 CD GLN A 14 4.026 -2.772 -0.875 1.00 0.00 C ATOM 194 OE1 GLN A 14 3.156 -1.967 -1.425 1.00 0.00 O flip ATOM 195 NE2 GLN A 14 3.647 -3.747 -0.259 1.00 0.00 N flip ATOM 0 H GLN A 14 7.562 -3.688 0.291 1.00 0.00 H new ATOM 0 HA GLN A 14 8.057 -4.216 -2.635 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.998 -2.873 -3.085 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.581 -4.303 -2.161 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.031 -2.657 -0.069 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.672 -1.420 -1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.327 -4.375 0.170 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.649 -3.938 -0.171 1.00 0.00 H new ATOM 204 N LYS A 15 8.651 -1.695 -2.929 1.00 0.00 N ATOM 205 CA LYS A 15 9.419 -0.409 -2.939 1.00 0.00 C ATOM 206 C LYS A 15 8.487 0.798 -2.744 1.00 0.00 C ATOM 207 O LYS A 15 8.863 1.928 -2.994 1.00 0.00 O ATOM 208 CB LYS A 15 10.103 -0.354 -4.310 1.00 0.00 C ATOM 209 CG LYS A 15 11.623 -0.443 -4.130 1.00 0.00 C ATOM 210 CD LYS A 15 12.123 0.774 -3.343 1.00 0.00 C ATOM 211 CE LYS A 15 13.205 1.503 -4.147 1.00 0.00 C ATOM 212 NZ LYS A 15 13.531 2.716 -3.345 1.00 0.00 N ATOM 0 H LYS A 15 8.361 -2.034 -3.846 1.00 0.00 H new ATOM 0 HA LYS A 15 10.141 -0.369 -2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.752 -1.174 -4.936 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.841 0.572 -4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.883 -1.361 -3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.112 -0.485 -5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.294 1.450 -3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.524 0.456 -2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.084 0.874 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.845 1.772 -5.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.266 3.267 -3.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.677 3.299 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.878 2.429 -2.407 1.00 0.00 H new ATOM 226 N ILE A 16 7.284 0.563 -2.292 1.00 0.00 N ATOM 227 CA ILE A 16 6.324 1.679 -2.068 1.00 0.00 C ATOM 228 C ILE A 16 5.402 1.353 -0.876 1.00 0.00 C ATOM 229 O ILE A 16 4.470 0.582 -0.995 1.00 0.00 O ATOM 230 CB ILE A 16 5.553 1.795 -3.391 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.671 3.052 -3.365 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.682 0.555 -3.625 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.540 4.299 -3.556 1.00 0.00 C ATOM 0 H ILE A 16 6.924 -0.364 -2.067 1.00 0.00 H new ATOM 0 HA ILE A 16 6.809 2.622 -1.814 1.00 0.00 H new ATOM 0 HB ILE A 16 6.272 1.869 -4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.920 2.997 -4.153 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.135 3.112 -2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.145 0.660 -4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.315 -0.332 -3.664 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.966 0.454 -2.809 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.910 5.188 -3.537 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.274 4.357 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.055 4.240 -4.515 1.00 0.00 H new ATOM 245 N PRO A 17 5.712 1.946 0.252 1.00 0.00 N ATOM 246 CA PRO A 17 4.920 1.709 1.488 1.00 0.00 C ATOM 247 C PRO A 17 3.568 2.436 1.435 1.00 0.00 C ATOM 248 O PRO A 17 3.482 3.576 1.017 1.00 0.00 O ATOM 249 CB PRO A 17 5.796 2.290 2.592 1.00 0.00 C ATOM 250 CG PRO A 17 6.649 3.317 1.913 1.00 0.00 C ATOM 251 CD PRO A 17 6.822 2.881 0.482 1.00 0.00 C ATOM 0 HA PRO A 17 4.684 0.655 1.635 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.191 2.738 3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.406 1.517 3.059 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.179 4.299 1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.616 3.402 2.408 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.776 3.729 -0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.787 2.399 0.327 1.00 0.00 H new ATOM 259 N CYS A 18 2.520 1.781 1.875 1.00 0.00 N ATOM 260 CA CYS A 18 1.165 2.419 1.876 1.00 0.00 C ATOM 261 C CYS A 18 1.160 3.625 2.825 1.00 0.00 C ATOM 262 O CYS A 18 1.819 3.614 3.849 1.00 0.00 O ATOM 263 CB CYS A 18 0.214 1.329 2.397 1.00 0.00 C ATOM 264 SG CYS A 18 -1.346 2.075 2.935 1.00 0.00 S ATOM 0 H CYS A 18 2.545 0.827 2.235 1.00 0.00 H new ATOM 0 HA CYS A 18 0.873 2.779 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.025 0.595 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.678 0.797 3.227 1.00 0.00 H new ATOM 269 N CYS A 19 0.419 4.658 2.498 1.00 0.00 N ATOM 270 CA CYS A 19 0.368 5.858 3.397 1.00 0.00 C ATOM 271 C CYS A 19 -0.055 5.421 4.804 1.00 0.00 C ATOM 272 O CYS A 19 0.599 5.735 5.782 1.00 0.00 O ATOM 273 CB CYS A 19 -0.677 6.794 2.779 1.00 0.00 C ATOM 274 SG CYS A 19 0.016 8.461 2.651 1.00 0.00 S ATOM 0 H CYS A 19 -0.149 4.723 1.654 1.00 0.00 H new ATOM 0 HA CYS A 19 1.334 6.354 3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.969 6.432 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.578 6.808 3.393 1.00 0.00 H new ATOM 279 N GLY A 20 -1.126 4.672 4.906 1.00 0.00 N ATOM 280 CA GLY A 20 -1.575 4.178 6.236 1.00 0.00 C ATOM 281 C GLY A 20 -0.852 2.861 6.527 1.00 0.00 C ATOM 282 O GLY A 20 0.277 2.858 6.982 1.00 0.00 O ATOM 0 H GLY A 20 -1.708 4.383 4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.352 4.913 7.009 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.655 4.028 6.241 1.00 0.00 H new ATOM 286 N VAL A 21 -1.486 1.745 6.256 1.00 0.00 N ATOM 287 CA VAL A 21 -0.827 0.421 6.503 1.00 0.00 C ATOM 288 C VAL A 21 -1.249 -0.584 5.424 1.00 0.00 C ATOM 289 O VAL A 21 -2.075 -0.296 4.579 1.00 0.00 O ATOM 290 CB VAL A 21 -1.311 -0.056 7.885 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.275 -1.009 8.488 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.506 1.132 8.836 1.00 0.00 C ATOM 0 H VAL A 21 -2.431 1.693 5.875 1.00 0.00 H new ATOM 0 HA VAL A 21 0.259 0.508 6.472 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.266 -0.566 7.757 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.617 -1.347 9.466 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.147 -1.870 7.831 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.677 -0.490 8.596 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.848 0.770 9.805 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.560 1.659 8.959 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.249 1.813 8.420 1.00 0.00 H new ATOM 302 N CYS A 22 -0.685 -1.762 5.454 1.00 0.00 N ATOM 303 CA CYS A 22 -1.044 -2.801 4.442 1.00 0.00 C ATOM 304 C CYS A 22 -1.924 -3.878 5.085 1.00 0.00 C ATOM 305 O CYS A 22 -1.487 -4.617 5.947 1.00 0.00 O ATOM 306 CB CYS A 22 0.293 -3.393 3.982 1.00 0.00 C ATOM 307 SG CYS A 22 0.007 -4.509 2.584 1.00 0.00 S ATOM 0 H CYS A 22 0.013 -2.052 6.139 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.609 -2.388 3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.976 -2.595 3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.766 -3.933 4.802 1.00 0.00 H new ATOM 312 N SER A 23 -3.161 -3.967 4.666 1.00 0.00 N ATOM 313 CA SER A 23 -4.081 -4.996 5.241 1.00 0.00 C ATOM 314 C SER A 23 -4.178 -6.192 4.284 1.00 0.00 C ATOM 315 O SER A 23 -3.189 -6.612 3.716 1.00 0.00 O ATOM 316 CB SER A 23 -5.428 -4.279 5.383 1.00 0.00 C ATOM 317 OG SER A 23 -6.227 -4.965 6.338 1.00 0.00 O ATOM 0 H SER A 23 -3.574 -3.371 3.949 1.00 0.00 H new ATOM 0 HA SER A 23 -3.739 -5.390 6.198 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.272 -3.247 5.696 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.939 -4.246 4.421 1.00 0.00 H new ATOM 0 HG SER A 23 -7.089 -4.508 6.432 1.00 0.00 H new ATOM 323 N HIS A 24 -5.354 -6.745 4.109 1.00 0.00 N ATOM 324 CA HIS A 24 -5.510 -7.916 3.188 1.00 0.00 C ATOM 325 C HIS A 24 -5.332 -7.472 1.729 1.00 0.00 C ATOM 326 O HIS A 24 -6.293 -7.265 1.007 1.00 0.00 O ATOM 327 CB HIS A 24 -6.933 -8.433 3.434 1.00 0.00 C ATOM 328 CG HIS A 24 -6.977 -9.203 4.730 1.00 0.00 C ATOM 329 ND1 HIS A 24 -8.131 -9.305 5.489 1.00 0.00 N ATOM 330 CD2 HIS A 24 -6.014 -9.906 5.413 1.00 0.00 C ATOM 331 CE1 HIS A 24 -7.840 -10.048 6.572 1.00 0.00 C ATOM 332 NE2 HIS A 24 -6.563 -10.440 6.575 1.00 0.00 N ATOM 0 H HIS A 24 -6.213 -6.436 4.564 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.764 -8.689 3.372 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.632 -7.598 3.472 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.246 -9.073 2.609 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.988 -10.026 5.097 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.552 -10.297 7.345 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -6.091 -11.009 7.278 1.00 0.00 H new ATOM 340 N ASN A 25 -4.099 -7.321 1.300 1.00 0.00 N ATOM 341 CA ASN A 25 -3.809 -6.886 -0.103 1.00 0.00 C ATOM 342 C ASN A 25 -4.435 -5.513 -0.383 1.00 0.00 C ATOM 343 O ASN A 25 -5.106 -5.316 -1.382 1.00 0.00 O ATOM 344 CB ASN A 25 -4.421 -7.970 -1.005 1.00 0.00 C ATOM 345 CG ASN A 25 -3.456 -8.281 -2.152 1.00 0.00 C ATOM 346 OD1 ASN A 25 -2.908 -9.364 -2.223 1.00 0.00 O ATOM 347 ND2 ASN A 25 -3.223 -7.373 -3.062 1.00 0.00 N ATOM 0 H ASN A 25 -3.271 -7.484 1.873 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.739 -6.778 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.618 -8.872 -0.426 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.378 -7.631 -1.402 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.582 -7.573 -3.830 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.682 -6.464 -3.004 1.00 0.00 H new ATOM 354 N LYS A 26 -4.210 -4.555 0.488 1.00 0.00 N ATOM 355 CA LYS A 26 -4.783 -3.186 0.271 1.00 0.00 C ATOM 356 C LYS A 26 -4.047 -2.146 1.129 1.00 0.00 C ATOM 357 O LYS A 26 -3.376 -2.476 2.090 1.00 0.00 O ATOM 358 CB LYS A 26 -6.256 -3.287 0.683 1.00 0.00 C ATOM 359 CG LYS A 26 -6.382 -4.063 1.994 1.00 0.00 C ATOM 360 CD LYS A 26 -7.802 -3.925 2.540 1.00 0.00 C ATOM 361 CE LYS A 26 -7.857 -2.755 3.524 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.309 -2.499 3.745 1.00 0.00 N ATOM 0 H LYS A 26 -3.656 -4.662 1.338 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.677 -2.865 -0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.678 -2.289 0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.828 -3.785 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.146 -5.114 1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.664 -3.685 2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.503 -3.760 1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.103 -4.847 3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.354 -3.002 4.459 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.359 -1.875 3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.425 -1.708 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.761 -2.259 2.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.756 -3.351 4.139 1.00 0.00 H new ATOM 376 N CYS A 27 -4.168 -0.887 0.778 1.00 0.00 N ATOM 377 CA CYS A 27 -3.482 0.194 1.550 1.00 0.00 C ATOM 378 C CYS A 27 -4.507 0.983 2.371 1.00 0.00 C ATOM 379 O CYS A 27 -5.340 1.685 1.831 1.00 0.00 O ATOM 380 CB CYS A 27 -2.832 1.086 0.484 1.00 0.00 C ATOM 381 SG CYS A 27 -2.259 2.637 1.225 1.00 0.00 S ATOM 0 H CYS A 27 -4.718 -0.562 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.747 -0.195 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.993 0.563 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.549 1.297 -0.309 1.00 0.00 H new ATOM 386 N THR A 28 -4.448 0.875 3.674 1.00 0.00 N ATOM 387 CA THR A 28 -5.417 1.622 4.538 1.00 0.00 C ATOM 388 C THR A 28 -4.838 3.000 4.918 1.00 0.00 C ATOM 389 O THR A 28 -5.010 3.408 6.056 1.00 0.00 O ATOM 390 CB THR A 28 -5.617 0.733 5.774 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.358 0.434 6.362 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.312 -0.564 5.357 1.00 0.00 C ATOM 393 OXT THR A 28 -4.238 3.625 4.058 1.00 0.00 O ATOM 0 H THR A 28 -3.771 0.302 4.179 1.00 0.00 H new ATOM 0 HA THR A 28 -6.364 1.817 4.034 1.00 0.00 H new ATOM 0 HB THR A 28 -6.233 1.259 6.503 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.492 -0.132 7.151 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.456 -1.198 6.232 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.281 -0.332 4.914 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.696 -1.088 4.627 1.00 0.00 H new TER 401 THR A 28