USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 18 CYS SG : rot 127:sc= -4.74! USER MOD Set 1.2: A 37 CYS SG : rot -71:sc= -1.07 USER MOD Set 2.1: A 4 CYS SG : rot -134:sc= 0.578 USER MOD Set 2.2: A 11 CYS SG : rot 180:sc= 0.955 USER MOD Set 2.3: A 30 CYS SG : rot -28:sc= 1.15 USER MOD Set 2.4: A 36 CYS SG : rot 157:sc= -0.952 USER MOD Set 3.1: A 3 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Set 3.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ 174:sc= 0.895 (180deg=0.817) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0933 X(o=-0.093,f=0) USER MOD Single : A 6 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= -0.452 (180deg=-0.597) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00723 USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= 0.162 (180deg=-0.18) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= -1.86! (180deg=-2.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.162 -4.210 -4.424 1.00 0.00 N ATOM 2 CA TYR A 1 -8.768 -4.515 -4.035 1.00 0.00 C ATOM 3 C TYR A 1 -7.864 -4.985 -5.196 1.00 0.00 C ATOM 4 O TYR A 1 -6.667 -5.199 -4.985 1.00 0.00 O ATOM 5 CB TYR A 1 -8.725 -5.486 -2.845 1.00 0.00 C ATOM 6 CG TYR A 1 -9.456 -6.791 -3.082 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.849 -7.825 -3.817 1.00 0.00 C ATOM 8 CD2 TYR A 1 -10.774 -6.961 -2.617 1.00 0.00 C ATOM 9 CE1 TYR A 1 -9.570 -8.994 -4.126 1.00 0.00 C ATOM 10 CE2 TYR A 1 -11.504 -8.126 -2.925 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.910 -9.153 -3.695 1.00 0.00 C ATOM 12 OH TYR A 1 -11.619 -10.256 -4.069 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.722 -4.001 -3.573 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.173 -3.385 -5.057 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.572 -5.029 -4.916 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.339 -3.563 -3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.684 -5.704 -2.606 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.156 -4.994 -1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.825 -7.722 -4.146 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.231 -6.189 -2.017 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -9.096 -9.778 -4.698 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -12.519 -8.235 -2.572 1.00 0.00 H new ATOM 0 HH TYR A 1 -12.521 -10.210 -3.687 1.00 0.00 H new ATOM 22 N LYS A 2 -8.349 -5.185 -6.433 1.00 0.00 N ATOM 23 CA LYS A 2 -7.586 -5.846 -7.510 1.00 0.00 C ATOM 24 C LYS A 2 -6.261 -5.168 -7.820 1.00 0.00 C ATOM 25 O LYS A 2 -5.226 -5.832 -7.830 1.00 0.00 O ATOM 26 CB LYS A 2 -8.397 -5.920 -8.820 1.00 0.00 C ATOM 27 CG LYS A 2 -9.150 -7.240 -8.970 1.00 0.00 C ATOM 28 CD LYS A 2 -8.216 -8.358 -9.439 1.00 0.00 C ATOM 29 CE LYS A 2 -9.052 -9.603 -9.720 1.00 0.00 C ATOM 30 NZ LYS A 2 -8.209 -10.778 -10.014 1.00 0.00 N ATOM 0 H LYS A 2 -9.284 -4.893 -6.717 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.384 -6.846 -7.127 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.108 -5.095 -8.850 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.724 -5.791 -9.668 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.601 -7.515 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.964 -7.118 -9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.680 -8.051 -10.337 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.466 -8.570 -8.677 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.685 -9.817 -8.859 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.715 -9.412 -10.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.815 -11.603 -10.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.623 -10.584 -10.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.594 -10.977 -9.199 1.00 0.00 H new ATOM 44 N GLN A 3 -6.286 -3.872 -8.127 1.00 0.00 N ATOM 45 CA GLN A 3 -5.113 -3.175 -8.649 1.00 0.00 C ATOM 46 C GLN A 3 -3.992 -3.207 -7.613 1.00 0.00 C ATOM 47 O GLN A 3 -2.833 -3.452 -7.929 1.00 0.00 O ATOM 48 CB GLN A 3 -5.511 -1.733 -8.959 1.00 0.00 C ATOM 49 CG GLN A 3 -4.620 -1.083 -10.018 1.00 0.00 C ATOM 50 CD GLN A 3 -4.960 0.401 -10.095 1.00 0.00 C ATOM 51 OE1 GLN A 3 -4.236 1.249 -9.579 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.115 0.724 -10.649 1.00 0.00 N ATOM 0 H GLN A 3 -7.111 -3.281 -8.022 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.754 -3.661 -9.556 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -6.546 -1.713 -9.300 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.466 -1.144 -8.043 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.569 -1.218 -9.763 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.776 -1.558 -10.987 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.698 0.001 -11.071 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.424 1.696 -10.655 1.00 0.00 H new ATOM 61 N CYS A 4 -4.372 -3.008 -6.352 1.00 0.00 N ATOM 62 CA CYS A 4 -3.551 -3.146 -5.165 1.00 0.00 C ATOM 63 C CYS A 4 -2.816 -4.484 -5.234 1.00 0.00 C ATOM 64 O CYS A 4 -1.588 -4.492 -5.343 1.00 0.00 O ATOM 65 CB CYS A 4 -4.490 -3.047 -3.959 1.00 0.00 C ATOM 66 SG CYS A 4 -4.701 -1.444 -3.190 1.00 0.00 S ATOM 0 H CYS A 4 -5.326 -2.728 -6.125 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.792 -2.368 -5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.473 -3.400 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.130 -3.738 -3.197 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.605 -1.566 -1.899 1.00 0.00 H new ATOM 71 N HIS A 5 -3.562 -5.596 -5.253 1.00 0.00 N ATOM 72 CA HIS A 5 -2.983 -6.937 -5.297 1.00 0.00 C ATOM 73 C HIS A 5 -2.144 -7.163 -6.566 1.00 0.00 C ATOM 74 O HIS A 5 -1.181 -7.922 -6.527 1.00 0.00 O ATOM 75 CB HIS A 5 -4.081 -8.014 -5.196 1.00 0.00 C ATOM 76 CG HIS A 5 -4.804 -8.144 -3.868 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.519 -9.254 -3.460 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.908 -7.207 -2.870 1.00 0.00 C ATOM 79 CE1 HIS A 5 -6.066 -8.977 -2.263 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.715 -7.740 -1.861 1.00 0.00 N ATOM 0 H HIS A 5 -4.582 -5.587 -5.238 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.319 -7.022 -4.437 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.824 -7.812 -5.967 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.631 -8.978 -5.432 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.447 -6.230 -2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.697 -9.651 -1.703 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.985 -7.282 -0.991 1.00 0.00 H new ATOM 88 N LYS A 6 -2.434 -6.465 -7.671 1.00 0.00 N ATOM 89 CA LYS A 6 -1.612 -6.477 -8.881 1.00 0.00 C ATOM 90 C LYS A 6 -0.175 -6.103 -8.555 1.00 0.00 C ATOM 91 O LYS A 6 0.738 -6.883 -8.820 1.00 0.00 O ATOM 92 CB LYS A 6 -2.190 -5.578 -9.968 1.00 0.00 C ATOM 93 CG LYS A 6 -1.962 -6.342 -11.267 1.00 0.00 C ATOM 94 CD LYS A 6 -2.198 -5.483 -12.483 1.00 0.00 C ATOM 95 CE LYS A 6 -3.608 -4.882 -12.594 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.685 -5.896 -12.592 1.00 0.00 N ATOM 0 H LYS A 6 -3.258 -5.869 -7.748 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.617 -7.493 -9.276 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.250 -5.388 -9.802 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.691 -4.609 -9.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.941 -6.724 -11.287 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.626 -7.205 -11.300 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.473 -4.669 -12.480 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.004 -6.080 -13.374 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.767 -4.193 -11.764 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.673 -4.296 -13.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.608 -5.423 -12.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.557 -6.540 -13.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.648 -6.440 -11.706 1.00 0.00 H new ATOM 110 N LYS A 7 0.050 -4.935 -7.939 1.00 0.00 N ATOM 111 CA LYS A 7 1.389 -4.559 -7.483 1.00 0.00 C ATOM 112 C LYS A 7 1.837 -5.346 -6.239 1.00 0.00 C ATOM 113 O LYS A 7 2.728 -4.874 -5.535 1.00 0.00 O ATOM 114 CB LYS A 7 1.478 -3.032 -7.268 1.00 0.00 C ATOM 115 CG LYS A 7 2.717 -2.400 -7.921 1.00 0.00 C ATOM 116 CD LYS A 7 2.398 -1.112 -8.697 1.00 0.00 C ATOM 117 CE LYS A 7 3.614 -0.195 -8.629 1.00 0.00 C ATOM 118 NZ LYS A 7 3.673 0.812 -9.713 1.00 0.00 N ATOM 0 H LYS A 7 -0.673 -4.241 -7.747 1.00 0.00 H new ATOM 0 HA LYS A 7 2.091 -4.832 -8.271 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.582 -2.562 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.492 -2.822 -6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.454 -2.179 -7.149 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.172 -3.122 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.156 -1.344 -9.734 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.526 -0.618 -8.269 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.614 0.320 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.517 -0.804 -8.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.526 1.396 -9.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.705 0.329 -10.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.830 1.419 -9.669 1.00 0.00 H new ATOM 132 N GLY A 8 1.223 -6.489 -5.917 1.00 0.00 N ATOM 133 CA GLY A 8 1.489 -7.281 -4.721 1.00 0.00 C ATOM 134 C GLY A 8 1.012 -6.590 -3.445 1.00 0.00 C ATOM 135 O GLY A 8 1.366 -7.024 -2.347 1.00 0.00 O ATOM 0 H GLY A 8 0.500 -6.900 -6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.996 -8.249 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.559 -7.474 -4.648 1.00 0.00 H new ATOM 139 N GLY A 9 0.310 -5.464 -3.569 1.00 0.00 N ATOM 140 CA GLY A 9 -0.022 -4.591 -2.471 1.00 0.00 C ATOM 141 C GLY A 9 -1.166 -5.140 -1.636 1.00 0.00 C ATOM 142 O GLY A 9 -2.305 -5.176 -2.097 1.00 0.00 O ATOM 0 H GLY A 9 -0.048 -5.135 -4.466 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.855 -4.453 -1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.294 -3.609 -2.858 1.00 0.00 H new ATOM 146 N HIS A 10 -0.856 -5.537 -0.400 1.00 0.00 N ATOM 147 CA HIS A 10 -1.791 -6.227 0.486 1.00 0.00 C ATOM 148 C HIS A 10 -2.900 -5.337 1.047 1.00 0.00 C ATOM 149 O HIS A 10 -3.968 -5.862 1.371 1.00 0.00 O ATOM 150 CB HIS A 10 -1.027 -6.787 1.682 1.00 0.00 C ATOM 151 CG HIS A 10 -1.563 -8.136 2.079 1.00 0.00 C ATOM 152 ND1 HIS A 10 -1.362 -9.302 1.377 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.412 -8.417 3.115 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.083 -10.266 1.964 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.730 -9.782 3.037 1.00 0.00 N ATOM 0 H HIS A 10 0.063 -5.386 0.017 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.257 -6.999 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.032 -6.870 1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.105 -6.098 2.523 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.771 -7.718 3.856 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.137 -11.289 1.622 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.334 -10.304 3.671 1.00 0.00 H new ATOM 163 N CYS A 11 -2.606 -4.038 1.180 1.00 0.00 N ATOM 164 CA CYS A 11 -3.348 -2.934 1.794 1.00 0.00 C ATOM 165 C CYS A 11 -2.909 -2.674 3.239 1.00 0.00 C ATOM 166 O CYS A 11 -3.159 -3.510 4.104 1.00 0.00 O ATOM 167 CB CYS A 11 -4.876 -3.101 1.726 1.00 0.00 C ATOM 168 SG CYS A 11 -5.600 -3.440 0.086 1.00 0.00 S ATOM 0 H CYS A 11 -1.721 -3.693 0.808 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.096 -2.062 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.158 -3.914 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.334 -2.192 2.117 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.890 -3.555 0.197 1.00 0.00 H new ATOM 173 N PHE A 12 -2.286 -1.510 3.502 1.00 0.00 N ATOM 174 CA PHE A 12 -1.762 -1.137 4.822 1.00 0.00 C ATOM 175 C PHE A 12 -2.067 0.324 5.170 1.00 0.00 C ATOM 176 O PHE A 12 -2.233 1.135 4.253 1.00 0.00 O ATOM 177 CB PHE A 12 -0.239 -1.365 4.881 1.00 0.00 C ATOM 178 CG PHE A 12 0.245 -2.722 4.478 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.240 -3.833 5.177 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.223 -2.876 3.482 1.00 0.00 C ATOM 181 CE1 PHE A 12 0.173 -5.117 4.817 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.622 -4.170 3.105 1.00 0.00 C ATOM 183 CZ PHE A 12 1.101 -5.291 3.775 1.00 0.00 C ATOM 0 H PHE A 12 -2.132 -0.795 2.791 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.261 -1.773 5.553 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.242 -0.626 4.240 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.097 -1.171 5.900 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.933 -3.697 5.994 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.664 -2.010 3.011 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.220 -5.977 5.339 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.329 -4.303 2.300 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.413 -6.285 3.490 1.00 0.00 H new ATOM 193 N PRO A 13 -2.113 0.704 6.458 1.00 0.00 N ATOM 194 CA PRO A 13 -2.318 2.092 6.833 1.00 0.00 C ATOM 195 C PRO A 13 -1.058 2.896 6.557 1.00 0.00 C ATOM 196 O PRO A 13 0.053 2.398 6.689 1.00 0.00 O ATOM 197 CB PRO A 13 -2.672 2.069 8.308 1.00 0.00 C ATOM 198 CG PRO A 13 -2.058 0.787 8.862 1.00 0.00 C ATOM 199 CD PRO A 13 -1.890 -0.122 7.642 1.00 0.00 C ATOM 0 HA PRO A 13 -3.113 2.569 6.259 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.275 2.946 8.819 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.753 2.079 8.451 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.101 0.983 9.345 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.705 0.330 9.611 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.893 -0.561 7.623 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.601 -0.947 7.676 1.00 0.00 H new ATOM 207 N LYS A 14 -1.210 4.167 6.203 1.00 0.00 N ATOM 208 CA LYS A 14 -0.123 5.133 6.071 1.00 0.00 C ATOM 209 C LYS A 14 0.771 5.090 7.305 1.00 0.00 C ATOM 210 O LYS A 14 1.986 5.016 7.130 1.00 0.00 O ATOM 211 CB LYS A 14 -0.726 6.519 5.790 1.00 0.00 C ATOM 212 CG LYS A 14 0.210 7.726 5.956 1.00 0.00 C ATOM 213 CD LYS A 14 0.845 8.255 4.659 1.00 0.00 C ATOM 214 CE LYS A 14 1.920 7.322 4.091 1.00 0.00 C ATOM 215 NZ LYS A 14 3.105 8.068 3.607 1.00 0.00 N ATOM 0 H LYS A 14 -2.124 4.568 5.993 1.00 0.00 H new ATOM 0 HA LYS A 14 0.523 4.884 5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.108 6.523 4.769 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.581 6.658 6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.350 8.536 6.423 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.009 7.452 6.646 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.065 8.398 3.912 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.286 9.233 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.227 6.613 4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.498 6.740 3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.807 7.399 3.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.817 8.726 2.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.524 8.603 4.394 1.00 0.00 H new ATOM 229 N GLU A 15 0.176 5.041 8.496 1.00 0.00 N ATOM 230 CA GLU A 15 0.907 5.016 9.776 1.00 0.00 C ATOM 231 C GLU A 15 1.918 3.867 9.886 1.00 0.00 C ATOM 232 O GLU A 15 2.885 3.974 10.636 1.00 0.00 O ATOM 233 CB GLU A 15 -0.053 4.960 10.976 1.00 0.00 C ATOM 234 CG GLU A 15 -1.030 3.780 10.904 1.00 0.00 C ATOM 235 CD GLU A 15 -1.228 3.020 12.212 1.00 0.00 C ATOM 236 OE1 GLU A 15 -1.838 3.590 13.147 1.00 0.00 O ATOM 237 OE2 GLU A 15 -0.836 1.834 12.288 1.00 0.00 O ATOM 0 H GLU A 15 -0.838 5.017 8.608 1.00 0.00 H new ATOM 0 HA GLU A 15 1.468 5.950 9.796 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.527 4.889 11.896 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.618 5.891 11.026 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.998 4.151 10.568 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.675 3.081 10.146 1.00 0.00 H new ATOM 244 N LYS A 16 1.721 2.774 9.140 1.00 0.00 N ATOM 245 CA LYS A 16 2.618 1.627 9.183 1.00 0.00 C ATOM 246 C LYS A 16 4.002 1.950 8.657 1.00 0.00 C ATOM 247 O LYS A 16 4.961 1.347 9.122 1.00 0.00 O ATOM 248 CB LYS A 16 1.938 0.457 8.463 1.00 0.00 C ATOM 249 CG LYS A 16 2.141 0.423 6.950 1.00 0.00 C ATOM 250 CD LYS A 16 3.263 -0.483 6.478 1.00 0.00 C ATOM 251 CE LYS A 16 3.117 -2.013 6.452 1.00 0.00 C ATOM 252 NZ LYS A 16 2.831 -2.640 7.754 1.00 0.00 N ATOM 0 H LYS A 16 0.938 2.665 8.495 1.00 0.00 H new ATOM 0 HA LYS A 16 2.797 1.337 10.218 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.311 -0.476 8.885 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.869 0.495 8.670 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.212 0.102 6.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.340 1.436 6.602 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.511 -0.173 5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.130 -0.260 7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.318 -2.274 5.758 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.037 -2.443 6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.918 -3.673 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.509 -2.293 8.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.864 -2.397 8.051 1.00 0.00 H new ATOM 266 N ILE A 17 4.068 2.879 7.698 1.00 0.00 N ATOM 267 CA ILE A 17 5.204 3.332 6.910 1.00 0.00 C ATOM 268 C ILE A 17 5.982 2.090 6.404 1.00 0.00 C ATOM 269 O ILE A 17 6.733 1.449 7.132 1.00 0.00 O ATOM 270 CB ILE A 17 5.995 4.324 7.802 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.497 5.775 7.555 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.507 4.339 7.494 1.00 0.00 C ATOM 273 CD1 ILE A 17 4.891 6.372 8.827 1.00 0.00 C ATOM 0 H ILE A 17 3.225 3.386 7.430 1.00 0.00 H new ATOM 0 HA ILE A 17 4.939 3.875 6.003 1.00 0.00 H new ATOM 0 HB ILE A 17 5.831 3.990 8.827 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.327 6.396 7.218 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.753 5.777 6.758 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.005 5.052 8.151 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.922 3.344 7.658 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.664 4.631 6.456 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.551 7.388 8.626 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.046 5.763 9.148 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.644 6.391 9.615 1.00 0.00 H new ATOM 285 N CYS A 18 5.735 1.678 5.155 1.00 0.00 N ATOM 286 CA CYS A 18 6.458 0.539 4.602 1.00 0.00 C ATOM 287 C CYS A 18 7.777 1.102 4.096 1.00 0.00 C ATOM 288 O CYS A 18 7.752 2.016 3.272 1.00 0.00 O ATOM 289 CB CYS A 18 5.718 -0.109 3.441 1.00 0.00 C ATOM 290 SG CYS A 18 4.991 -1.700 3.851 1.00 0.00 S ATOM 0 H CYS A 18 5.057 2.107 4.526 1.00 0.00 H new ATOM 0 HA CYS A 18 6.580 -0.232 5.363 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.931 0.564 3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.408 -0.238 2.608 1.00 0.00 H new ATOM 0 HG CYS A 18 3.728 -1.693 3.542 1.00 0.00 H new ATOM 295 N LEU A 19 8.895 0.561 4.558 1.00 0.00 N ATOM 296 CA LEU A 19 10.227 0.895 4.080 1.00 0.00 C ATOM 297 C LEU A 19 10.966 -0.429 3.840 1.00 0.00 C ATOM 298 O LEU A 19 10.571 -1.456 4.402 1.00 0.00 O ATOM 299 CB LEU A 19 10.895 1.858 5.090 1.00 0.00 C ATOM 300 CG LEU A 19 11.319 3.231 4.520 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.270 3.967 3.672 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.741 4.152 5.658 1.00 0.00 C ATOM 0 H LEU A 19 8.900 -0.142 5.297 1.00 0.00 H new ATOM 0 HA LEU A 19 10.230 1.434 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.205 2.025 5.917 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.776 1.368 5.504 1.00 0.00 H new ATOM 0 HG LEU A 19 12.138 2.996 3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.681 4.916 3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.003 3.354 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.381 4.154 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.039 5.119 5.252 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.905 4.289 6.344 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.581 3.708 6.193 1.00 0.00 H new ATOM 314 N PRO A 20 11.981 -0.454 2.966 1.00 0.00 N ATOM 315 CA PRO A 20 12.384 0.659 2.118 1.00 0.00 C ATOM 316 C PRO A 20 11.331 0.962 1.042 1.00 0.00 C ATOM 317 O PRO A 20 10.519 0.080 0.765 1.00 0.00 O ATOM 318 CB PRO A 20 13.670 0.222 1.472 1.00 0.00 C ATOM 319 CG PRO A 20 13.564 -1.295 1.408 1.00 0.00 C ATOM 320 CD PRO A 20 12.644 -1.679 2.558 1.00 0.00 C ATOM 0 HA PRO A 20 12.498 1.573 2.702 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.783 0.655 0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.535 0.536 2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.156 -1.621 0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.543 -1.763 1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.918 -2.429 2.243 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.210 -2.110 3.384 1.00 0.00 H new ATOM 328 N PRO A 21 11.308 2.178 0.467 1.00 0.00 N ATOM 329 CA PRO A 21 10.220 2.673 -0.374 1.00 0.00 C ATOM 330 C PRO A 21 10.233 2.035 -1.778 1.00 0.00 C ATOM 331 O PRO A 21 10.833 0.978 -1.996 1.00 0.00 O ATOM 332 CB PRO A 21 10.386 4.199 -0.363 1.00 0.00 C ATOM 333 CG PRO A 21 11.891 4.390 -0.226 1.00 0.00 C ATOM 334 CD PRO A 21 12.319 3.212 0.645 1.00 0.00 C ATOM 0 HA PRO A 21 9.235 2.396 0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.005 4.651 -1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.846 4.656 0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.388 4.374 -1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 21 12.134 5.344 0.241 1.00 0.00 H new ATOM 0 HD2 PRO A 21 13.303 2.848 0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.390 3.509 1.691 1.00 0.00 H new ATOM 342 N SER A 22 9.518 2.647 -2.730 1.00 0.00 N ATOM 343 CA SER A 22 9.275 2.192 -4.097 1.00 0.00 C ATOM 344 C SER A 22 8.169 1.132 -4.118 1.00 0.00 C ATOM 345 O SER A 22 7.145 1.332 -4.783 1.00 0.00 O ATOM 346 CB SER A 22 10.567 1.729 -4.797 1.00 0.00 C ATOM 347 OG SER A 22 10.375 1.709 -6.196 1.00 0.00 O ATOM 0 H SER A 22 9.061 3.541 -2.547 1.00 0.00 H new ATOM 0 HA SER A 22 8.922 3.042 -4.681 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.388 2.399 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.846 0.736 -4.445 1.00 0.00 H new ATOM 0 HG SER A 22 11.200 1.416 -6.635 1.00 0.00 H new ATOM 353 N SER A 23 8.334 0.040 -3.366 1.00 0.00 N ATOM 354 CA SER A 23 7.349 -1.025 -3.269 1.00 0.00 C ATOM 355 C SER A 23 6.035 -0.559 -2.642 1.00 0.00 C ATOM 356 O SER A 23 5.057 -1.281 -2.789 1.00 0.00 O ATOM 357 CB SER A 23 7.889 -2.196 -2.443 1.00 0.00 C ATOM 358 OG SER A 23 9.277 -2.442 -2.632 1.00 0.00 O ATOM 0 H SER A 23 9.168 -0.125 -2.803 1.00 0.00 H new ATOM 0 HA SER A 23 7.151 -1.341 -4.293 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.705 -1.998 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.332 -3.097 -2.700 1.00 0.00 H new ATOM 0 HG SER A 23 9.554 -3.199 -2.075 1.00 0.00 H new ATOM 364 N ASP A 24 6.012 0.594 -1.959 1.00 0.00 N ATOM 365 CA ASP A 24 4.883 1.183 -1.221 1.00 0.00 C ATOM 366 C ASP A 24 4.174 2.299 -2.007 1.00 0.00 C ATOM 367 O ASP A 24 3.267 2.930 -1.478 1.00 0.00 O ATOM 368 CB ASP A 24 5.367 1.712 0.144 1.00 0.00 C ATOM 369 CG ASP A 24 4.256 2.151 1.114 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.309 1.378 1.400 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.453 3.147 1.851 1.00 0.00 O ATOM 0 H ASP A 24 6.842 1.184 -1.903 1.00 0.00 H new ATOM 0 HA ASP A 24 4.149 0.392 -1.070 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.960 0.935 0.626 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.031 2.559 -0.028 1.00 0.00 H new ATOM 376 N PHE A 25 4.601 2.512 -3.262 1.00 0.00 N ATOM 377 CA PHE A 25 4.178 3.409 -4.347 1.00 0.00 C ATOM 378 C PHE A 25 3.433 4.688 -3.938 1.00 0.00 C ATOM 379 O PHE A 25 3.837 5.785 -4.330 1.00 0.00 O ATOM 380 CB PHE A 25 3.336 2.679 -5.410 1.00 0.00 C ATOM 381 CG PHE A 25 2.726 1.350 -5.033 1.00 0.00 C ATOM 382 CD1 PHE A 25 3.465 0.153 -5.086 1.00 0.00 C ATOM 383 CD2 PHE A 25 1.374 1.315 -4.649 1.00 0.00 C ATOM 384 CE1 PHE A 25 2.868 -1.060 -4.700 1.00 0.00 C ATOM 385 CE2 PHE A 25 0.774 0.101 -4.279 1.00 0.00 C ATOM 386 CZ PHE A 25 1.523 -1.088 -4.298 1.00 0.00 C ATOM 0 H PHE A 25 5.391 1.957 -3.591 1.00 0.00 H new ATOM 0 HA PHE A 25 5.137 3.733 -4.752 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.528 3.345 -5.713 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.965 2.522 -6.286 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.491 0.166 -5.423 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.794 2.226 -4.639 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.445 -1.973 -4.713 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.263 0.081 -3.980 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.065 -2.021 -4.004 1.00 0.00 H new ATOM 396 N GLY A 26 2.268 4.555 -3.324 1.00 0.00 N ATOM 397 CA GLY A 26 1.381 5.599 -2.867 1.00 0.00 C ATOM 398 C GLY A 26 0.066 4.918 -2.518 1.00 0.00 C ATOM 399 O GLY A 26 -0.167 4.538 -1.372 1.00 0.00 O ATOM 0 H GLY A 26 1.891 3.630 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.797 6.110 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.235 6.352 -3.641 1.00 0.00 H new ATOM 403 N LYS A 27 -0.791 4.712 -3.514 1.00 0.00 N ATOM 404 CA LYS A 27 -2.054 4.011 -3.405 1.00 0.00 C ATOM 405 C LYS A 27 -2.423 3.537 -4.804 1.00 0.00 C ATOM 406 O LYS A 27 -2.026 4.136 -5.801 1.00 0.00 O ATOM 407 CB LYS A 27 -3.042 4.963 -2.703 1.00 0.00 C ATOM 408 CG LYS A 27 -4.554 4.757 -2.880 1.00 0.00 C ATOM 409 CD LYS A 27 -5.355 4.824 -1.579 1.00 0.00 C ATOM 410 CE LYS A 27 -5.535 6.259 -1.040 1.00 0.00 C ATOM 411 NZ LYS A 27 -4.284 6.931 -0.615 1.00 0.00 N ATOM 0 H LYS A 27 -0.610 5.047 -4.460 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.041 3.110 -2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.831 4.921 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.810 5.975 -3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.934 5.514 -3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.724 3.788 -3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.337 4.380 -1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.855 4.220 -0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.010 6.864 -1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.220 6.229 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.517 7.786 -0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.727 6.284 -0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.729 7.195 -1.454 1.00 0.00 H new ATOM 425 N MET A 28 -3.123 2.419 -4.855 1.00 0.00 N ATOM 426 CA MET A 28 -3.621 1.730 -6.017 1.00 0.00 C ATOM 427 C MET A 28 -5.139 1.841 -5.966 1.00 0.00 C ATOM 428 O MET A 28 -5.753 2.574 -6.734 1.00 0.00 O ATOM 429 CB MET A 28 -3.153 0.259 -5.981 1.00 0.00 C ATOM 430 CG MET A 28 -1.691 0.030 -6.391 1.00 0.00 C ATOM 431 SD MET A 28 -1.420 -0.600 -8.065 1.00 0.00 S ATOM 432 CE MET A 28 -0.963 0.908 -8.943 1.00 0.00 C ATOM 0 H MET A 28 -3.378 1.929 -3.998 1.00 0.00 H new ATOM 0 HA MET A 28 -3.247 2.161 -6.946 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.296 -0.127 -4.972 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.795 -0.326 -6.640 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.155 0.974 -6.289 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.243 -0.669 -5.685 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.766 0.674 -9.989 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.779 1.628 -8.879 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.067 1.334 -8.492 1.00 0.00 H new ATOM 442 N ASP A 29 -5.732 1.117 -5.015 1.00 0.00 N ATOM 443 CA ASP A 29 -7.152 0.756 -4.990 1.00 0.00 C ATOM 444 C ASP A 29 -7.591 0.456 -3.543 1.00 0.00 C ATOM 445 O ASP A 29 -8.545 -0.279 -3.310 1.00 0.00 O ATOM 446 CB ASP A 29 -7.287 -0.451 -5.933 1.00 0.00 C ATOM 447 CG ASP A 29 -8.700 -0.957 -6.193 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.391 -0.377 -7.066 1.00 0.00 O ATOM 449 OD2 ASP A 29 -8.997 -2.090 -5.742 1.00 0.00 O ATOM 0 H ASP A 29 -5.219 0.753 -4.212 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.806 1.560 -5.328 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.838 -0.188 -6.890 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.701 -1.273 -5.521 1.00 0.00 H new ATOM 454 N CYS A 30 -6.842 0.954 -2.548 1.00 0.00 N ATOM 455 CA CYS A 30 -7.213 0.885 -1.132 1.00 0.00 C ATOM 456 C CYS A 30 -8.269 1.928 -0.805 1.00 0.00 C ATOM 457 O CYS A 30 -8.513 2.846 -1.592 1.00 0.00 O ATOM 458 CB CYS A 30 -6.003 1.190 -0.235 1.00 0.00 C ATOM 459 SG CYS A 30 -4.877 -0.177 0.016 1.00 0.00 S ATOM 0 H CYS A 30 -5.950 1.422 -2.709 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.587 -0.123 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.449 2.021 -0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.366 1.524 0.737 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.527 -1.298 -0.085 1.00 0.00 H new ATOM 464 N ARG A 31 -8.726 1.877 0.450 1.00 0.00 N ATOM 465 CA ARG A 31 -9.481 2.944 1.090 1.00 0.00 C ATOM 466 C ARG A 31 -8.787 4.255 0.809 1.00 0.00 C ATOM 467 O ARG A 31 -7.551 4.353 0.826 1.00 0.00 O ATOM 468 CB ARG A 31 -9.599 2.772 2.619 1.00 0.00 C ATOM 469 CG ARG A 31 -9.366 1.344 3.097 1.00 0.00 C ATOM 470 CD ARG A 31 -9.601 1.195 4.599 1.00 0.00 C ATOM 471 NE ARG A 31 -9.582 -0.212 5.044 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.592 -1.095 5.023 1.00 0.00 C ATOM 473 NH1 ARG A 31 -11.784 -0.811 4.510 1.00 0.00 N ATOM 474 NH2 ARG A 31 -10.411 -2.275 5.594 1.00 0.00 N ATOM 0 H ARG A 31 -8.575 1.072 1.058 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.491 2.917 0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.879 3.430 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.591 3.094 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.030 0.669 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.345 1.044 2.859 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.836 1.752 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.562 1.640 4.858 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.694 -0.554 5.412 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.961 0.111 4.110 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.523 -1.515 4.516 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.519 -2.496 6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.163 -2.964 5.591 1.00 0.00 H new ATOM 488 N TRP A 32 -9.583 5.286 0.624 1.00 0.00 N ATOM 489 CA TRP A 32 -9.078 6.624 0.395 1.00 0.00 C ATOM 490 C TRP A 32 -8.578 7.102 1.757 1.00 0.00 C ATOM 491 O TRP A 32 -9.373 7.573 2.565 1.00 0.00 O ATOM 492 CB TRP A 32 -10.199 7.514 -0.164 1.00 0.00 C ATOM 493 CG TRP A 32 -9.900 8.968 -0.374 1.00 0.00 C ATOM 494 CD1 TRP A 32 -8.681 9.513 -0.584 1.00 0.00 C ATOM 495 CD2 TRP A 32 -10.851 10.063 -0.538 1.00 0.00 C ATOM 496 NE1 TRP A 32 -8.810 10.858 -0.850 1.00 0.00 N ATOM 497 CE2 TRP A 32 -10.127 11.250 -0.854 1.00 0.00 C ATOM 498 CE3 TRP A 32 -12.256 10.165 -0.511 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -10.755 12.472 -1.124 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -12.895 11.386 -0.790 1.00 0.00 C ATOM 501 CH2 TRP A 32 -12.153 12.538 -1.094 1.00 0.00 C ATOM 0 H TRP A 32 -10.601 5.221 0.628 1.00 0.00 H new ATOM 0 HA TRP A 32 -8.274 6.658 -0.340 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -10.513 7.095 -1.120 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -11.052 7.442 0.511 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -7.746 8.974 -0.548 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -8.025 11.486 -1.023 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -12.849 9.295 -0.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -10.170 13.350 -1.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -13.974 11.438 -0.770 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -12.658 13.470 -1.303 1.00 0.00 H new ATOM 512 N ARG A 33 -7.278 6.885 2.018 1.00 0.00 N ATOM 513 CA ARG A 33 -6.419 7.311 3.141 1.00 0.00 C ATOM 514 C ARG A 33 -5.335 6.270 3.408 1.00 0.00 C ATOM 515 O ARG A 33 -4.184 6.628 3.667 1.00 0.00 O ATOM 516 CB ARG A 33 -7.226 7.612 4.416 1.00 0.00 C ATOM 517 CG ARG A 33 -6.415 8.195 5.567 1.00 0.00 C ATOM 518 CD ARG A 33 -7.379 8.856 6.570 1.00 0.00 C ATOM 519 NE ARG A 33 -6.761 9.961 7.316 1.00 0.00 N ATOM 520 CZ ARG A 33 -7.222 10.455 8.470 1.00 0.00 C ATOM 521 NH1 ARG A 33 -8.380 10.054 8.968 1.00 0.00 N ATOM 522 NH2 ARG A 33 -6.512 11.350 9.144 1.00 0.00 N ATOM 0 H ARG A 33 -6.730 6.333 1.358 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.941 8.246 2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.026 8.308 4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.699 6.690 4.755 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.839 7.411 6.058 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.700 8.928 5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.252 9.230 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.735 8.104 7.274 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.918 10.382 6.925 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.935 9.358 8.471 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.717 10.441 9.849 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.611 11.664 8.782 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.867 11.725 10.024 1.00 0.00 H new ATOM 536 N TRP A 34 -5.674 4.990 3.269 1.00 0.00 N ATOM 537 CA TRP A 34 -4.731 3.886 3.425 1.00 0.00 C ATOM 538 C TRP A 34 -3.798 3.883 2.199 1.00 0.00 C ATOM 539 O TRP A 34 -3.961 4.684 1.272 1.00 0.00 O ATOM 540 CB TRP A 34 -5.512 2.594 3.728 1.00 0.00 C ATOM 541 CG TRP A 34 -6.148 2.624 5.081 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.955 3.581 5.597 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.973 1.662 6.145 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.222 3.298 6.919 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.620 2.132 7.317 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.280 0.449 6.225 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.542 1.448 8.535 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.240 -0.283 7.422 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.864 0.218 8.578 1.00 0.00 C ATOM 0 H TRP A 34 -6.621 4.688 3.042 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.066 3.989 4.282 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.282 2.450 2.970 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.838 1.740 3.664 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.332 4.436 5.055 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.796 3.883 7.526 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.768 0.070 5.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.995 1.858 9.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.729 -1.234 7.455 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.822 -0.343 9.500 1.00 0.00 H new ATOM 560 N LYS A 35 -2.766 3.047 2.197 1.00 0.00 N ATOM 561 CA LYS A 35 -1.756 2.926 1.142 1.00 0.00 C ATOM 562 C LYS A 35 -1.539 1.442 0.849 1.00 0.00 C ATOM 563 O LYS A 35 -2.249 0.590 1.383 1.00 0.00 O ATOM 564 CB LYS A 35 -0.449 3.612 1.580 1.00 0.00 C ATOM 565 CG LYS A 35 0.069 3.047 2.884 1.00 0.00 C ATOM 566 CD LYS A 35 1.406 3.706 3.161 1.00 0.00 C ATOM 567 CE LYS A 35 1.956 2.977 4.375 1.00 0.00 C ATOM 568 NZ LYS A 35 3.031 2.076 3.944 1.00 0.00 N ATOM 0 H LYS A 35 -2.599 2.401 2.968 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.094 3.422 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.306 3.487 0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.619 4.683 1.689 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.632 3.245 3.694 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.181 1.965 2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.077 3.613 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.288 4.771 3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.335 3.693 5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.164 2.411 4.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.356 1.511 4.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.675 1.442 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.825 2.636 3.572 1.00 0.00 H new ATOM 582 N CYS A 36 -0.574 1.108 0.003 1.00 0.00 N ATOM 583 CA CYS A 36 -0.238 -0.285 -0.267 1.00 0.00 C ATOM 584 C CYS A 36 1.248 -0.432 -0.494 1.00 0.00 C ATOM 585 O CYS A 36 1.808 0.363 -1.233 1.00 0.00 O ATOM 586 CB CYS A 36 -0.946 -0.762 -1.540 1.00 0.00 C ATOM 587 SG CYS A 36 -2.171 -2.031 -1.271 1.00 0.00 S ATOM 0 H CYS A 36 -0.008 1.784 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.553 -0.876 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.425 0.093 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.198 -1.138 -2.238 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.031 -2.018 -2.246 1.00 0.00 H new ATOM 592 N CYS A 37 1.805 -1.545 -0.014 1.00 0.00 N ATOM 593 CA CYS A 37 3.119 -2.015 -0.401 1.00 0.00 C ATOM 594 C CYS A 37 3.044 -3.484 -0.753 1.00 0.00 C ATOM 595 O CYS A 37 2.219 -4.184 -0.159 1.00 0.00 O ATOM 596 CB CYS A 37 4.081 -1.846 0.766 1.00 0.00 C ATOM 597 SG CYS A 37 5.809 -2.256 0.438 1.00 0.00 S ATOM 0 H CYS A 37 1.341 -2.149 0.665 1.00 0.00 H new ATOM 0 HA CYS A 37 3.467 -1.441 -1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.032 -0.811 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.732 -2.467 1.591 1.00 0.00 H new ATOM 0 HG CYS A 37 5.933 -3.544 0.314 1.00 0.00 H new ATOM 602 N LYS A 38 3.936 -3.940 -1.642 1.00 0.00 N ATOM 603 CA LYS A 38 4.156 -5.361 -1.909 1.00 0.00 C ATOM 604 C LYS A 38 4.220 -6.094 -0.571 1.00 0.00 C ATOM 605 O LYS A 38 4.924 -5.621 0.315 1.00 0.00 O ATOM 606 CB LYS A 38 5.488 -5.611 -2.645 1.00 0.00 C ATOM 607 CG LYS A 38 5.511 -5.151 -4.107 1.00 0.00 C ATOM 608 CD LYS A 38 6.903 -5.267 -4.748 1.00 0.00 C ATOM 609 CE LYS A 38 7.301 -6.702 -5.132 1.00 0.00 C ATOM 610 NZ LYS A 38 6.744 -7.142 -6.434 1.00 0.00 N ATOM 0 H LYS A 38 4.529 -3.325 -2.199 1.00 0.00 H new ATOM 0 HA LYS A 38 3.340 -5.717 -2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.286 -5.101 -2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.711 -6.677 -2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.801 -5.746 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.176 -4.115 -4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.933 -4.642 -5.641 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.644 -4.869 -4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.388 -6.772 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.964 -7.385 -4.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.050 -8.116 -6.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.705 -7.107 -6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.085 -6.512 -7.188 1.00 0.00 H new