USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 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 ASP N :NH3+ -139:sc= 0.44 (180deg=0.0923) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.004) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0636 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 12 LYS NZ :NH3+ 154:sc= 1.21 (180deg=0.958) USER MOD Single : A 15 HIS : no HE2:sc= -2.55! C(o=-2.6!,f=-7!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0625 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc=-0.000433 (180deg=-0.0548) USER MOD Single : A 27 GLN : amide:sc= -1.32! C(o=-1.3!,f=-3.5!) USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0368) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 141:sc= 0.973 (180deg=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 18.690 -5.258 -5.109 1.00 0.00 N ATOM 2 CA ASP A 1 19.072 -4.186 -4.164 1.00 0.00 C ATOM 3 C ASP A 1 20.199 -4.655 -3.250 1.00 0.00 C ATOM 4 O ASP A 1 20.143 -5.747 -2.678 1.00 0.00 O ATOM 5 CB ASP A 1 17.861 -3.759 -3.324 1.00 0.00 C ATOM 6 CG ASP A 1 17.314 -4.885 -2.467 1.00 0.00 C ATOM 7 OD1 ASP A 1 17.412 -4.801 -1.228 1.00 0.00 O ATOM 8 OD2 ASP A 1 16.794 -5.868 -3.034 1.00 0.00 O ATOM 0 H1 ASP A 1 18.521 -4.848 -6.050 1.00 0.00 H new ATOM 0 H2 ASP A 1 19.457 -5.958 -5.169 1.00 0.00 H new ATOM 0 H3 ASP A 1 17.822 -5.723 -4.774 1.00 0.00 H new ATOM 0 HA ASP A 1 19.422 -3.330 -4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 1 18.146 -2.925 -2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 1 17.074 -3.397 -3.986 1.00 0.00 H new ATOM 15 N THR A 2 21.236 -3.836 -3.139 1.00 0.00 N ATOM 16 CA THR A 2 22.352 -4.120 -2.248 1.00 0.00 C ATOM 17 C THR A 2 22.002 -3.668 -0.832 1.00 0.00 C ATOM 18 O THR A 2 22.627 -4.074 0.149 1.00 0.00 O ATOM 19 CB THR A 2 23.626 -3.395 -2.727 1.00 0.00 C ATOM 20 OG1 THR A 2 23.754 -3.535 -4.149 1.00 0.00 O ATOM 21 CG2 THR A 2 24.868 -3.956 -2.049 1.00 0.00 C ATOM 0 H THR A 2 21.327 -2.963 -3.659 1.00 0.00 H new ATOM 0 HA THR A 2 22.541 -5.193 -2.253 1.00 0.00 H new ATOM 0 HB THR A 2 23.537 -2.341 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 2 24.563 -3.072 -4.452 1.00 0.00 H new ATOM 0 HG21 THR A 2 25.750 -3.425 -2.407 1.00 0.00 H new ATOM 0 HG22 THR A 2 24.782 -3.830 -0.970 1.00 0.00 H new ATOM 0 HG23 THR A 2 24.963 -5.016 -2.284 1.00 0.00 H new ATOM 29 N THR A 3 20.990 -2.821 -0.758 1.00 0.00 N ATOM 30 CA THR A 3 20.477 -2.307 0.495 1.00 0.00 C ATOM 31 C THR A 3 19.156 -1.600 0.219 1.00 0.00 C ATOM 32 O THR A 3 18.893 -1.202 -0.921 1.00 0.00 O ATOM 33 CB THR A 3 21.477 -1.324 1.153 1.00 0.00 C ATOM 34 OG1 THR A 3 21.007 -0.922 2.446 1.00 0.00 O ATOM 35 CG2 THR A 3 21.690 -0.092 0.286 1.00 0.00 C ATOM 0 H THR A 3 20.497 -2.468 -1.578 1.00 0.00 H new ATOM 0 HA THR A 3 20.329 -3.136 1.187 1.00 0.00 H new ATOM 0 HB THR A 3 22.429 -1.844 1.259 1.00 0.00 H new ATOM 0 HG1 THR A 3 21.650 -0.303 2.850 1.00 0.00 H new ATOM 0 HG21 THR A 3 22.397 0.579 0.774 1.00 0.00 H new ATOM 0 HG22 THR A 3 22.087 -0.393 -0.683 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.739 0.422 0.145 1.00 0.00 H new ATOM 43 N SER A 4 18.312 -1.470 1.231 1.00 0.00 N ATOM 44 CA SER A 4 17.052 -0.782 1.055 1.00 0.00 C ATOM 45 C SER A 4 17.287 0.719 0.963 1.00 0.00 C ATOM 46 O SER A 4 17.441 1.406 1.976 1.00 0.00 O ATOM 47 CB SER A 4 16.098 -1.104 2.203 1.00 0.00 C ATOM 48 OG SER A 4 16.004 -2.503 2.409 1.00 0.00 O ATOM 0 H SER A 4 18.478 -1.829 2.171 1.00 0.00 H new ATOM 0 HA SER A 4 16.594 -1.124 0.127 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.446 -0.621 3.116 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.110 -0.698 1.984 1.00 0.00 H new ATOM 0 HG SER A 4 15.389 -2.684 3.150 1.00 0.00 H new ATOM 54 N ASP A 5 17.335 1.210 -0.262 1.00 0.00 N ATOM 55 CA ASP A 5 17.490 2.629 -0.525 1.00 0.00 C ATOM 56 C ASP A 5 16.665 2.984 -1.745 1.00 0.00 C ATOM 57 O ASP A 5 17.100 2.795 -2.881 1.00 0.00 O ATOM 58 CB ASP A 5 18.965 2.972 -0.757 1.00 0.00 C ATOM 59 CG ASP A 5 19.194 4.451 -0.997 1.00 0.00 C ATOM 60 OD1 ASP A 5 19.221 5.220 -0.012 1.00 0.00 O ATOM 61 OD2 ASP A 5 19.363 4.853 -2.168 1.00 0.00 O ATOM 0 H ASP A 5 17.268 0.636 -1.103 1.00 0.00 H new ATOM 0 HA ASP A 5 17.145 3.204 0.334 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.547 2.655 0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.334 2.408 -1.614 1.00 0.00 H new ATOM 66 N PHE A 6 15.467 3.491 -1.503 1.00 0.00 N ATOM 67 CA PHE A 6 14.495 3.714 -2.558 1.00 0.00 C ATOM 68 C PHE A 6 13.276 4.433 -2.006 1.00 0.00 C ATOM 69 O PHE A 6 13.218 4.757 -0.820 1.00 0.00 O ATOM 70 CB PHE A 6 14.077 2.376 -3.197 1.00 0.00 C ATOM 71 CG PHE A 6 13.954 1.221 -2.229 1.00 0.00 C ATOM 72 CD1 PHE A 6 14.542 0.001 -2.523 1.00 0.00 C ATOM 73 CD2 PHE A 6 13.257 1.352 -1.034 1.00 0.00 C ATOM 74 CE1 PHE A 6 14.438 -1.065 -1.651 1.00 0.00 C ATOM 75 CE2 PHE A 6 13.152 0.287 -0.157 1.00 0.00 C ATOM 76 CZ PHE A 6 13.743 -0.923 -0.466 1.00 0.00 C ATOM 0 H PHE A 6 15.143 3.758 -0.573 1.00 0.00 H new ATOM 0 HA PHE A 6 14.954 4.337 -3.325 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.120 2.513 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.805 2.113 -3.964 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.089 -0.118 -3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.792 2.295 -0.787 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.900 -2.010 -1.896 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.608 0.402 0.769 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.662 -1.755 0.217 1.00 0.00 H new ATOM 86 N HIS A 7 12.301 4.673 -2.864 1.00 0.00 N ATOM 87 CA HIS A 7 11.079 5.331 -2.447 1.00 0.00 C ATOM 88 C HIS A 7 10.122 4.321 -1.848 1.00 0.00 C ATOM 89 O HIS A 7 9.421 3.609 -2.564 1.00 0.00 O ATOM 90 CB HIS A 7 10.419 6.054 -3.620 1.00 0.00 C ATOM 91 CG HIS A 7 11.145 7.291 -4.044 1.00 0.00 C ATOM 92 ND1 HIS A 7 11.805 7.411 -5.248 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.303 8.475 -3.410 1.00 0.00 C ATOM 94 CE1 HIS A 7 12.340 8.615 -5.333 1.00 0.00 C ATOM 95 NE2 HIS A 7 12.049 9.281 -4.232 1.00 0.00 N ATOM 0 H HIS A 7 12.333 4.422 -3.852 1.00 0.00 H new ATOM 0 HA HIS A 7 11.332 6.074 -1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.355 5.371 -4.467 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.398 6.318 -3.345 1.00 0.00 H new ATOM 0 HD2 HIS A 7 10.914 8.737 -2.437 1.00 0.00 H new ATOM 0 HE1 HIS A 7 12.918 8.991 -6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 7 12.332 10.239 -4.026 1.00 0.00 H new ATOM 104 N THR A 8 10.105 4.269 -0.528 1.00 0.00 N ATOM 105 CA THR A 8 9.267 3.338 0.205 1.00 0.00 C ATOM 106 C THR A 8 7.785 3.673 0.068 1.00 0.00 C ATOM 107 O THR A 8 7.405 4.571 -0.687 1.00 0.00 O ATOM 108 CB THR A 8 9.661 3.311 1.691 1.00 0.00 C ATOM 109 OG1 THR A 8 9.966 4.642 2.129 1.00 0.00 O ATOM 110 CG2 THR A 8 10.860 2.406 1.917 1.00 0.00 C ATOM 0 H THR A 8 10.673 4.872 0.067 1.00 0.00 H new ATOM 0 HA THR A 8 9.428 2.351 -0.230 1.00 0.00 H new ATOM 0 HB THR A 8 8.823 2.918 2.267 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.216 4.625 3.077 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.120 2.404 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.615 1.392 1.601 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.707 2.772 1.337 1.00 0.00 H new ATOM 118 N CYS A 9 6.951 2.969 0.807 1.00 0.00 N ATOM 119 CA CYS A 9 5.515 3.128 0.670 1.00 0.00 C ATOM 120 C CYS A 9 5.003 4.137 1.674 1.00 0.00 C ATOM 121 O CYS A 9 4.634 5.262 1.309 1.00 0.00 O ATOM 122 CB CYS A 9 4.799 1.788 0.873 1.00 0.00 C ATOM 123 SG CYS A 9 5.111 0.568 -0.439 1.00 0.00 S ATOM 0 H CYS A 9 7.240 2.284 1.506 1.00 0.00 H new ATOM 0 HA CYS A 9 5.307 3.487 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.109 1.365 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.726 1.969 0.938 1.00 0.00 H new ATOM 128 N GLN A 10 5.015 3.755 2.941 1.00 0.00 N ATOM 129 CA GLN A 10 4.530 4.642 3.978 1.00 0.00 C ATOM 130 C GLN A 10 5.595 5.675 4.277 1.00 0.00 C ATOM 131 O GLN A 10 6.588 5.395 4.954 1.00 0.00 O ATOM 132 CB GLN A 10 4.141 3.853 5.233 1.00 0.00 C ATOM 133 CG GLN A 10 5.122 2.756 5.604 1.00 0.00 C ATOM 134 CD GLN A 10 4.536 1.766 6.586 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.695 2.116 7.415 1.00 0.00 O ATOM 136 NE2 GLN A 10 4.972 0.524 6.496 1.00 0.00 N ATOM 0 H GLN A 10 5.351 2.850 3.270 1.00 0.00 H new ATOM 0 HA GLN A 10 3.630 5.152 3.634 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.052 4.545 6.071 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.157 3.409 5.080 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.431 2.229 4.702 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.018 3.204 6.034 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.670 0.278 5.794 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.611 -0.190 7.129 1.00 0.00 H new ATOM 145 N ASP A 11 5.344 6.869 3.766 1.00 0.00 N ATOM 146 CA ASP A 11 6.270 7.990 3.815 1.00 0.00 C ATOM 147 C ASP A 11 5.851 8.995 2.756 1.00 0.00 C ATOM 148 O ASP A 11 5.614 10.168 3.051 1.00 0.00 O ATOM 149 CB ASP A 11 7.719 7.559 3.546 1.00 0.00 C ATOM 150 CG ASP A 11 8.690 8.717 3.696 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.274 8.875 4.788 1.00 0.00 O ATOM 152 OD2 ASP A 11 8.874 9.477 2.723 1.00 0.00 O ATOM 0 H ASP A 11 4.468 7.092 3.293 1.00 0.00 H new ATOM 0 HA ASP A 11 6.235 8.420 4.816 1.00 0.00 H new ATOM 0 HB2 ASP A 11 7.995 6.762 4.236 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.795 7.149 2.539 1.00 0.00 H new ATOM 157 N LYS A 12 5.743 8.514 1.516 1.00 0.00 N ATOM 158 CA LYS A 12 5.360 9.364 0.398 1.00 0.00 C ATOM 159 C LYS A 12 3.859 9.302 0.158 1.00 0.00 C ATOM 160 O LYS A 12 3.233 10.298 -0.192 1.00 0.00 O ATOM 161 CB LYS A 12 6.049 8.895 -0.891 1.00 0.00 C ATOM 162 CG LYS A 12 7.572 8.912 -0.885 1.00 0.00 C ATOM 163 CD LYS A 12 8.174 7.898 0.067 1.00 0.00 C ATOM 164 CE LYS A 12 9.694 7.930 0.041 1.00 0.00 C ATOM 165 NZ LYS A 12 10.230 9.247 0.475 1.00 0.00 N ATOM 0 H LYS A 12 5.916 7.541 1.265 1.00 0.00 H new ATOM 0 HA LYS A 12 5.660 10.381 0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.719 7.879 -1.105 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.703 9.523 -1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.936 8.715 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.917 9.909 -0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.824 8.098 1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.827 6.899 -0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.084 7.147 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.044 7.710 -0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.187 9.122 0.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.269 9.892 -0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.610 9.650 1.206 1.00 0.00 H new ATOM 179 N GLY A 13 3.290 8.125 0.357 1.00 0.00 N ATOM 180 CA GLY A 13 1.885 7.928 0.073 1.00 0.00 C ATOM 181 C GLY A 13 1.115 7.400 1.252 1.00 0.00 C ATOM 182 O GLY A 13 0.530 8.154 2.029 1.00 0.00 O ATOM 0 H GLY A 13 3.776 7.301 0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.448 8.875 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.783 7.234 -0.761 1.00 0.00 H new ATOM 186 N GLY A 14 1.117 6.086 1.364 1.00 0.00 N ATOM 187 CA GLY A 14 0.382 5.414 2.406 1.00 0.00 C ATOM 188 C GLY A 14 1.015 4.088 2.764 1.00 0.00 C ATOM 189 O GLY A 14 2.122 3.789 2.321 1.00 0.00 O ATOM 0 H GLY A 14 1.626 5.462 0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.340 6.049 3.291 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.646 5.252 2.081 1.00 0.00 H new ATOM 193 N HIS A 15 0.300 3.272 3.518 1.00 0.00 N ATOM 194 CA HIS A 15 0.869 2.057 4.080 1.00 0.00 C ATOM 195 C HIS A 15 0.685 0.885 3.130 1.00 0.00 C ATOM 196 O HIS A 15 -0.111 0.945 2.194 1.00 0.00 O ATOM 197 CB HIS A 15 0.208 1.748 5.428 1.00 0.00 C ATOM 198 CG HIS A 15 -1.168 1.158 5.316 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.526 -0.029 5.918 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.274 1.595 4.669 1.00 0.00 C ATOM 201 CE1 HIS A 15 -2.786 -0.296 5.649 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.264 0.673 4.894 1.00 0.00 N ATOM 0 H HIS A 15 -0.679 3.428 3.757 1.00 0.00 H new ATOM 0 HA HIS A 15 1.937 2.213 4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.844 1.057 5.982 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.151 2.667 6.012 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -0.909 -0.611 6.485 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.360 2.500 4.085 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.335 -1.162 5.989 1.00 0.00 H new ATOM 211 N CYS A 16 1.417 -0.179 3.387 1.00 0.00 N ATOM 212 CA CYS A 16 1.358 -1.364 2.560 1.00 0.00 C ATOM 213 C CYS A 16 0.125 -2.183 2.896 1.00 0.00 C ATOM 214 O CYS A 16 -0.173 -2.424 4.067 1.00 0.00 O ATOM 215 CB CYS A 16 2.617 -2.197 2.767 1.00 0.00 C ATOM 216 SG CYS A 16 4.150 -1.294 2.370 1.00 0.00 S ATOM 0 H CYS A 16 2.066 -0.246 4.171 1.00 0.00 H new ATOM 0 HA CYS A 16 1.296 -1.064 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.658 -2.530 3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.559 -3.091 2.147 1.00 0.00 H new ATOM 221 N VAL A 17 -0.606 -2.587 1.873 1.00 0.00 N ATOM 222 CA VAL A 17 -1.783 -3.407 2.063 1.00 0.00 C ATOM 223 C VAL A 17 -1.650 -4.714 1.315 1.00 0.00 C ATOM 224 O VAL A 17 -1.145 -4.767 0.189 1.00 0.00 O ATOM 225 CB VAL A 17 -3.084 -2.692 1.627 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.322 -1.449 2.467 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.057 -2.339 0.146 1.00 0.00 C ATOM 0 H VAL A 17 -0.402 -2.358 0.900 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.854 -3.601 3.133 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.910 -3.384 1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.242 -0.962 2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.410 -1.730 3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.485 -0.762 2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.986 -1.838 -0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.215 -1.676 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.950 -3.250 -0.443 1.00 0.00 H new ATOM 237 N SER A 18 -2.075 -5.767 1.977 1.00 0.00 N ATOM 238 CA SER A 18 -2.077 -7.088 1.405 1.00 0.00 C ATOM 239 C SER A 18 -3.061 -7.140 0.238 1.00 0.00 C ATOM 240 O SER A 18 -4.030 -6.378 0.218 1.00 0.00 O ATOM 241 CB SER A 18 -2.433 -8.098 2.492 1.00 0.00 C ATOM 242 OG SER A 18 -3.739 -7.877 3.001 1.00 0.00 O ATOM 0 H SER A 18 -2.430 -5.727 2.932 1.00 0.00 H new ATOM 0 HA SER A 18 -1.090 -7.338 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.365 -9.108 2.088 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.709 -8.030 3.304 1.00 0.00 H new ATOM 0 HG SER A 18 -3.937 -8.541 3.694 1.00 0.00 H new ATOM 248 N PRO A 19 -2.803 -8.007 -0.762 1.00 0.00 N ATOM 249 CA PRO A 19 -3.588 -8.078 -2.012 1.00 0.00 C ATOM 250 C PRO A 19 -5.063 -8.468 -1.840 1.00 0.00 C ATOM 251 O PRO A 19 -5.637 -9.119 -2.712 1.00 0.00 O ATOM 252 CB PRO A 19 -2.878 -9.169 -2.812 1.00 0.00 C ATOM 253 CG PRO A 19 -2.170 -9.978 -1.789 1.00 0.00 C ATOM 254 CD PRO A 19 -1.709 -8.989 -0.769 1.00 0.00 C ATOM 0 HA PRO A 19 -3.626 -7.093 -2.477 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.588 -9.774 -3.375 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.181 -8.742 -3.533 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.832 -10.723 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.329 -10.518 -2.225 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.571 -9.449 0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.757 -8.535 -1.045 1.00 0.00 H new ATOM 262 N LYS A 20 -5.671 -8.085 -0.731 1.00 0.00 N ATOM 263 CA LYS A 20 -7.077 -8.373 -0.492 1.00 0.00 C ATOM 264 C LYS A 20 -7.724 -7.236 0.299 1.00 0.00 C ATOM 265 O LYS A 20 -8.815 -7.383 0.849 1.00 0.00 O ATOM 266 CB LYS A 20 -7.213 -9.700 0.263 1.00 0.00 C ATOM 267 CG LYS A 20 -8.614 -10.301 0.231 1.00 0.00 C ATOM 268 CD LYS A 20 -9.073 -10.617 -1.189 1.00 0.00 C ATOM 269 CE LYS A 20 -8.084 -11.513 -1.922 1.00 0.00 C ATOM 270 NZ LYS A 20 -7.841 -12.796 -1.208 1.00 0.00 N ATOM 0 H LYS A 20 -5.212 -7.572 0.022 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.591 -8.459 -1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.512 -10.419 -0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.921 -9.545 1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.630 -11.213 0.828 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.316 -9.606 0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.047 -11.104 -1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.201 -9.688 -1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.462 -11.723 -2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.139 -10.983 -2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.270 -13.425 -1.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.332 -12.609 -0.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.751 -13.252 -0.995 1.00 0.00 H new ATOM 284 N ILE A 21 -7.045 -6.100 0.352 1.00 0.00 N ATOM 285 CA ILE A 21 -7.532 -4.955 1.115 1.00 0.00 C ATOM 286 C ILE A 21 -8.195 -3.937 0.196 1.00 0.00 C ATOM 287 O ILE A 21 -7.722 -3.691 -0.916 1.00 0.00 O ATOM 288 CB ILE A 21 -6.380 -4.268 1.886 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.677 -5.270 2.805 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.890 -3.077 2.692 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.587 -5.909 3.835 1.00 0.00 C ATOM 0 H ILE A 21 -6.156 -5.944 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.265 -5.329 1.830 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.661 -3.899 1.155 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.230 -6.054 2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.861 -4.763 3.321 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.058 -2.614 3.223 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.341 -2.348 2.019 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.636 -3.417 3.411 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.013 -6.606 4.446 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.015 -5.135 4.472 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.389 -6.446 3.329 1.00 0.00 H new ATOM 303 N ARG A 22 -9.299 -3.362 0.661 1.00 0.00 N ATOM 304 CA ARG A 22 -9.992 -2.321 -0.073 1.00 0.00 C ATOM 305 C ARG A 22 -9.163 -1.043 -0.053 1.00 0.00 C ATOM 306 O ARG A 22 -8.977 -0.426 0.995 1.00 0.00 O ATOM 307 CB ARG A 22 -11.376 -2.087 0.545 1.00 0.00 C ATOM 308 CG ARG A 22 -12.276 -1.172 -0.270 1.00 0.00 C ATOM 309 CD ARG A 22 -12.075 0.297 0.079 1.00 0.00 C ATOM 310 NE ARG A 22 -12.495 0.600 1.447 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.359 1.564 1.767 1.00 0.00 C ATOM 312 NH1 ARG A 22 -13.895 2.333 0.825 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.678 1.768 3.038 1.00 0.00 N ATOM 0 H ARG A 22 -9.733 -3.605 1.552 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.127 -2.629 -1.110 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.873 -3.049 0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.250 -1.661 1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.077 -1.322 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.318 -1.444 -0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.024 0.558 -0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.640 0.915 -0.619 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.103 0.039 2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.647 2.189 -0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.555 3.068 1.081 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.263 1.188 3.767 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.339 2.505 3.286 1.00 0.00 H new ATOM 327 N CYS A 23 -8.663 -0.660 -1.212 1.00 0.00 N ATOM 328 CA CYS A 23 -7.801 0.501 -1.320 1.00 0.00 C ATOM 329 C CYS A 23 -8.576 1.705 -1.840 1.00 0.00 C ATOM 330 O CYS A 23 -9.357 1.591 -2.787 1.00 0.00 O ATOM 331 CB CYS A 23 -6.635 0.195 -2.260 1.00 0.00 C ATOM 332 SG CYS A 23 -5.272 1.402 -2.147 1.00 0.00 S ATOM 0 H CYS A 23 -8.840 -1.138 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.418 0.738 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.249 -0.799 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.003 0.169 -3.286 1.00 0.00 H new ATOM 337 N LEU A 24 -8.368 2.855 -1.208 1.00 0.00 N ATOM 338 CA LEU A 24 -9.003 4.090 -1.645 1.00 0.00 C ATOM 339 C LEU A 24 -8.206 4.725 -2.774 1.00 0.00 C ATOM 340 O LEU A 24 -8.757 5.034 -3.829 1.00 0.00 O ATOM 341 CB LEU A 24 -9.164 5.079 -0.484 1.00 0.00 C ATOM 342 CG LEU A 24 -10.431 4.909 0.365 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.676 5.030 -0.499 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.422 3.581 1.107 1.00 0.00 C ATOM 0 H LEU A 24 -7.765 2.956 -0.392 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.999 3.841 -2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.296 4.988 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.153 6.091 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.446 5.708 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.563 4.906 0.122 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.697 6.012 -0.971 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.661 4.258 -1.268 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.332 3.489 1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.373 2.763 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.554 3.538 1.765 1.00 0.00 H new ATOM 356 N GLU A 25 -6.915 4.925 -2.557 1.00 0.00 N ATOM 357 CA GLU A 25 -6.053 5.431 -3.610 1.00 0.00 C ATOM 358 C GLU A 25 -4.758 4.628 -3.666 1.00 0.00 C ATOM 359 O GLU A 25 -3.967 4.643 -2.729 1.00 0.00 O ATOM 360 CB GLU A 25 -5.771 6.918 -3.385 1.00 0.00 C ATOM 361 CG GLU A 25 -4.902 7.553 -4.458 1.00 0.00 C ATOM 362 CD GLU A 25 -4.756 9.047 -4.269 1.00 0.00 C ATOM 363 OE1 GLU A 25 -3.794 9.481 -3.607 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.614 9.800 -4.775 1.00 0.00 O ATOM 0 H GLU A 25 -6.446 4.746 -1.669 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.558 5.320 -4.570 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.719 7.453 -3.336 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.284 7.042 -2.418 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.916 7.089 -4.445 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.335 7.354 -5.438 1.00 0.00 H new ATOM 371 N GLU A 26 -4.560 3.904 -4.758 1.00 0.00 N ATOM 372 CA GLU A 26 -3.369 3.086 -4.922 1.00 0.00 C ATOM 373 C GLU A 26 -2.150 3.958 -5.176 1.00 0.00 C ATOM 374 O GLU A 26 -2.211 4.936 -5.923 1.00 0.00 O ATOM 375 CB GLU A 26 -3.543 2.093 -6.066 1.00 0.00 C ATOM 376 CG GLU A 26 -4.668 1.097 -5.848 1.00 0.00 C ATOM 377 CD GLU A 26 -4.828 0.149 -7.015 1.00 0.00 C ATOM 378 OE1 GLU A 26 -5.779 0.325 -7.807 1.00 0.00 O ATOM 379 OE2 GLU A 26 -3.997 -0.771 -7.158 1.00 0.00 O ATOM 0 H GLU A 26 -5.210 3.867 -5.544 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.218 2.529 -3.997 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.732 2.644 -6.987 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.610 1.548 -6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.473 0.524 -4.941 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.602 1.636 -5.690 1.00 0.00 H new ATOM 386 N GLN A 27 -1.046 3.590 -4.560 1.00 0.00 N ATOM 387 CA GLN A 27 0.180 4.358 -4.636 1.00 0.00 C ATOM 388 C GLN A 27 1.354 3.423 -4.923 1.00 0.00 C ATOM 389 O GLN A 27 1.301 2.225 -4.607 1.00 0.00 O ATOM 390 CB GLN A 27 0.386 5.097 -3.308 1.00 0.00 C ATOM 391 CG GLN A 27 0.870 6.532 -3.450 1.00 0.00 C ATOM 392 CD GLN A 27 2.328 6.636 -3.844 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.663 6.680 -5.029 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.205 6.682 -2.854 1.00 0.00 N ATOM 0 H GLN A 27 -0.973 2.747 -3.990 1.00 0.00 H new ATOM 0 HA GLN A 27 0.118 5.088 -5.443 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.555 5.098 -2.758 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.106 4.542 -2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.262 7.041 -4.198 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.718 7.055 -2.506 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.884 6.643 -1.886 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.201 6.757 -3.058 1.00 0.00 H new ATOM 403 N LEU A 28 2.399 3.962 -5.529 1.00 0.00 N ATOM 404 CA LEU A 28 3.583 3.182 -5.853 1.00 0.00 C ATOM 405 C LEU A 28 4.654 3.363 -4.784 1.00 0.00 C ATOM 406 O LEU A 28 4.862 4.464 -4.275 1.00 0.00 O ATOM 407 CB LEU A 28 4.110 3.548 -7.251 1.00 0.00 C ATOM 408 CG LEU A 28 4.239 5.047 -7.566 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.520 5.634 -6.991 1.00 0.00 C ATOM 410 CD2 LEU A 28 4.181 5.272 -9.068 1.00 0.00 C ATOM 0 H LEU A 28 2.452 4.942 -5.808 1.00 0.00 H new ATOM 0 HA LEU A 28 3.310 2.127 -5.871 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.090 3.088 -7.377 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.449 3.099 -7.993 1.00 0.00 H new ATOM 0 HG LEU A 28 3.401 5.561 -7.094 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.575 6.695 -7.234 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.523 5.509 -5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.380 5.118 -7.418 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.273 6.337 -9.280 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.998 4.734 -9.548 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.230 4.906 -9.454 1.00 0.00 H new ATOM 422 N GLY A 29 5.300 2.273 -4.415 1.00 0.00 N ATOM 423 CA GLY A 29 6.323 2.326 -3.394 1.00 0.00 C ATOM 424 C GLY A 29 7.058 1.012 -3.273 1.00 0.00 C ATOM 425 O GLY A 29 6.905 0.132 -4.119 1.00 0.00 O ATOM 0 H GLY A 29 5.134 1.346 -4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.032 3.120 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.869 2.579 -2.436 1.00 0.00 H new ATOM 429 N LEU A 30 7.857 0.876 -2.228 1.00 0.00 N ATOM 430 CA LEU A 30 8.563 -0.367 -1.968 1.00 0.00 C ATOM 431 C LEU A 30 7.995 -1.065 -0.741 1.00 0.00 C ATOM 432 O LEU A 30 8.323 -0.713 0.395 1.00 0.00 O ATOM 433 CB LEU A 30 10.062 -0.114 -1.764 1.00 0.00 C ATOM 434 CG LEU A 30 10.923 -0.069 -3.033 1.00 0.00 C ATOM 435 CD1 LEU A 30 10.860 -1.393 -3.778 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.505 1.078 -3.933 1.00 0.00 C ATOM 0 H LEU A 30 8.033 1.613 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 30 8.428 -1.010 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.180 0.833 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.455 -0.894 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 30 11.957 0.100 -2.731 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.478 -1.336 -4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.228 -2.191 -3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.829 -1.602 -4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.131 1.087 -4.825 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.462 0.951 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.621 2.021 -3.399 1.00 0.00 H new ATOM 448 N CYS A 31 7.134 -2.040 -0.976 1.00 0.00 N ATOM 449 CA CYS A 31 6.638 -2.897 0.088 1.00 0.00 C ATOM 450 C CYS A 31 7.305 -4.252 -0.026 1.00 0.00 C ATOM 451 O CYS A 31 7.185 -4.913 -1.060 1.00 0.00 O ATOM 452 CB CYS A 31 5.129 -3.078 -0.012 1.00 0.00 C ATOM 453 SG CYS A 31 4.191 -1.517 0.090 1.00 0.00 S ATOM 0 H CYS A 31 6.762 -2.259 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 31 6.868 -2.432 1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.893 -3.571 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.799 -3.742 0.787 1.00 0.00 H new ATOM 458 N PRO A 32 8.015 -4.705 1.008 1.00 0.00 N ATOM 459 CA PRO A 32 8.739 -5.954 0.929 1.00 0.00 C ATOM 460 C PRO A 32 7.925 -7.110 1.494 1.00 0.00 C ATOM 461 O PRO A 32 7.906 -7.321 2.708 1.00 0.00 O ATOM 462 CB PRO A 32 9.931 -5.650 1.832 1.00 0.00 C ATOM 463 CG PRO A 32 9.362 -4.786 2.919 1.00 0.00 C ATOM 464 CD PRO A 32 8.161 -4.073 2.327 1.00 0.00 C ATOM 0 HA PRO A 32 8.993 -6.257 -0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.366 -6.564 2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.722 -5.134 1.287 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.069 -5.389 3.779 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.103 -4.068 3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.270 -4.208 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.330 -3.000 2.243 1.00 0.00 H new ATOM 472 N LEU A 33 7.315 -7.887 0.606 1.00 0.00 N ATOM 473 CA LEU A 33 6.532 -9.058 0.996 1.00 0.00 C ATOM 474 C LEU A 33 6.202 -9.923 -0.218 1.00 0.00 C ATOM 475 O LEU A 33 7.014 -10.749 -0.639 1.00 0.00 O ATOM 476 CB LEU A 33 5.237 -8.652 1.721 1.00 0.00 C ATOM 477 CG LEU A 33 5.407 -8.272 3.194 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.104 -7.800 3.801 1.00 0.00 C ATOM 479 CD2 LEU A 33 5.960 -9.445 3.974 1.00 0.00 C ATOM 0 H LEU A 33 7.348 -7.726 -0.401 1.00 0.00 H new ATOM 0 HA LEU A 33 7.142 -9.640 1.686 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.793 -7.808 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.528 -9.477 1.655 1.00 0.00 H new ATOM 0 HG LEU A 33 6.114 -7.444 3.247 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.263 -7.539 4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.746 -6.925 3.259 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.362 -8.596 3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.077 -9.163 5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.273 -10.288 3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.929 -9.730 3.564 1.00 0.00 H new ATOM 491 N LYS A 34 5.018 -9.724 -0.782 1.00 0.00 N ATOM 492 CA LYS A 34 4.577 -10.497 -1.930 1.00 0.00 C ATOM 493 C LYS A 34 4.185 -9.584 -3.085 1.00 0.00 C ATOM 494 O LYS A 34 5.018 -9.176 -3.890 1.00 0.00 O ATOM 495 CB LYS A 34 3.383 -11.382 -1.552 1.00 0.00 C ATOM 496 CG LYS A 34 3.713 -12.439 -0.513 1.00 0.00 C ATOM 497 CD LYS A 34 2.599 -13.469 -0.397 1.00 0.00 C ATOM 498 CE LYS A 34 2.971 -14.601 0.550 1.00 0.00 C ATOM 499 NZ LYS A 34 3.159 -14.127 1.946 1.00 0.00 N ATOM 0 H LYS A 34 4.344 -9.029 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 34 5.409 -11.127 -2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.579 -10.751 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.007 -11.872 -2.450 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.645 -12.937 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.873 -11.963 0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.690 -12.983 -0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.378 -13.878 -1.383 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.190 -15.362 0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.889 -15.076 0.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.327 -14.942 2.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.976 -13.485 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.305 -13.622 2.259 1.00 0.00 H new ATOM 513 N ARG A 35 2.901 -9.278 -3.151 1.00 0.00 N ATOM 514 CA ARG A 35 2.348 -8.425 -4.180 1.00 0.00 C ATOM 515 C ARG A 35 1.659 -7.231 -3.541 1.00 0.00 C ATOM 516 O ARG A 35 0.646 -6.737 -4.036 1.00 0.00 O ATOM 517 CB ARG A 35 1.378 -9.207 -5.048 1.00 0.00 C ATOM 518 CG ARG A 35 0.269 -9.861 -4.266 1.00 0.00 C ATOM 519 CD ARG A 35 -0.749 -10.477 -5.197 1.00 0.00 C ATOM 520 NE ARG A 35 -1.526 -9.463 -5.907 1.00 0.00 N ATOM 521 CZ ARG A 35 -2.544 -9.741 -6.720 1.00 0.00 C ATOM 522 NH1 ARG A 35 -2.894 -11.003 -6.944 1.00 0.00 N ATOM 523 NH2 ARG A 35 -3.209 -8.757 -7.309 1.00 0.00 N ATOM 0 H ARG A 35 2.209 -9.620 -2.484 1.00 0.00 H new ATOM 0 HA ARG A 35 3.155 -8.063 -4.817 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.943 -8.536 -5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.928 -9.973 -5.595 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.682 -10.629 -3.612 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.215 -9.124 -3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.240 -11.115 -5.919 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.423 -11.116 -4.626 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.274 -8.484 -5.772 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.383 -11.762 -6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.674 -11.213 -7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.941 -7.787 -7.140 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.989 -8.969 -7.932 1.00 0.00 H new ATOM 537 N TRP A 36 2.214 -6.788 -2.428 1.00 0.00 N ATOM 538 CA TRP A 36 1.552 -5.820 -1.575 1.00 0.00 C ATOM 539 C TRP A 36 1.532 -4.436 -2.203 1.00 0.00 C ATOM 540 O TRP A 36 2.557 -3.906 -2.637 1.00 0.00 O ATOM 541 CB TRP A 36 2.243 -5.772 -0.213 1.00 0.00 C ATOM 542 CG TRP A 36 1.820 -6.873 0.708 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.787 -8.213 0.449 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.376 -6.716 2.051 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.333 -8.894 1.545 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.077 -7.998 2.548 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.198 -5.614 2.884 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.610 -8.200 3.844 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.738 -5.817 4.159 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.447 -7.097 4.632 1.00 0.00 C ATOM 0 H TRP A 36 3.130 -7.087 -2.092 1.00 0.00 H new ATOM 0 HA TRP A 36 0.517 -6.137 -1.448 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.322 -5.825 -0.359 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.032 -4.812 0.259 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.077 -8.669 -0.486 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.206 -9.904 1.605 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.419 -4.617 2.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.385 -9.190 4.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.598 -4.968 4.812 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.085 -7.218 5.642 1.00 0.00 H new ATOM 561 N THR A 37 0.339 -3.870 -2.240 1.00 0.00 N ATOM 562 CA THR A 37 0.109 -2.573 -2.836 1.00 0.00 C ATOM 563 C THR A 37 0.324 -1.473 -1.800 1.00 0.00 C ATOM 564 O THR A 37 0.008 -1.651 -0.623 1.00 0.00 O ATOM 565 CB THR A 37 -1.335 -2.498 -3.384 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.505 -3.460 -4.431 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.674 -1.105 -3.902 1.00 0.00 C ATOM 0 H THR A 37 -0.500 -4.303 -1.854 1.00 0.00 H new ATOM 0 HA THR A 37 0.814 -2.431 -3.655 1.00 0.00 H new ATOM 0 HB THR A 37 -2.015 -2.720 -2.562 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.421 -3.411 -4.775 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.697 -1.096 -4.278 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.578 -0.382 -3.092 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.989 -0.840 -4.707 1.00 0.00 H new ATOM 575 N CYS A 38 0.875 -0.344 -2.222 1.00 0.00 N ATOM 576 CA CYS A 38 1.014 0.785 -1.331 1.00 0.00 C ATOM 577 C CYS A 38 -0.279 1.573 -1.361 1.00 0.00 C ATOM 578 O CYS A 38 -0.647 2.127 -2.389 1.00 0.00 O ATOM 579 CB CYS A 38 2.186 1.656 -1.766 1.00 0.00 C ATOM 580 SG CYS A 38 3.715 0.713 -2.067 1.00 0.00 S ATOM 0 H CYS A 38 1.228 -0.192 -3.167 1.00 0.00 H new ATOM 0 HA CYS A 38 1.213 0.443 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.913 2.192 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.376 2.407 -0.999 1.00 0.00 H new ATOM 585 N CYS A 39 -0.994 1.587 -0.258 1.00 0.00 N ATOM 586 CA CYS A 39 -2.302 2.201 -0.242 1.00 0.00 C ATOM 587 C CYS A 39 -2.250 3.572 0.378 1.00 0.00 C ATOM 588 O CYS A 39 -1.888 3.726 1.544 1.00 0.00 O ATOM 589 CB CYS A 39 -3.297 1.356 0.529 1.00 0.00 C ATOM 590 SG CYS A 39 -5.022 1.632 0.025 1.00 0.00 S ATOM 0 H CYS A 39 -0.696 1.185 0.631 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.625 2.283 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.051 0.303 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.198 1.572 1.593 1.00 0.00 H new ATOM 595 N LYS A 40 -2.626 4.554 -0.401 1.00 0.00 N ATOM 596 CA LYS A 40 -2.745 5.906 0.087 1.00 0.00 C ATOM 597 C LYS A 40 -4.071 6.024 0.833 1.00 0.00 C ATOM 598 O LYS A 40 -5.105 6.385 0.251 1.00 0.00 O ATOM 599 CB LYS A 40 -2.643 6.893 -1.082 1.00 0.00 C ATOM 600 CG LYS A 40 -2.355 8.337 -0.690 1.00 0.00 C ATOM 601 CD LYS A 40 -3.607 9.078 -0.248 1.00 0.00 C ATOM 602 CE LYS A 40 -3.391 10.581 -0.254 1.00 0.00 C ATOM 603 NZ LYS A 40 -3.015 11.077 -1.607 1.00 0.00 N ATOM 0 H LYS A 40 -2.858 4.441 -1.388 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.935 6.149 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.857 6.553 -1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.577 6.865 -1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.623 8.352 0.117 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.907 8.858 -1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.435 8.825 -0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.890 8.753 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.301 11.081 0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.608 10.839 0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.483 11.988 -1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.984 11.202 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.315 10.387 -2.325 1.00 0.00 H new ATOM 617 N GLU A 41 -4.018 5.618 2.106 1.00 0.00 N ATOM 618 CA GLU A 41 -5.138 5.692 3.041 1.00 0.00 C ATOM 619 C GLU A 41 -6.220 4.651 2.730 1.00 0.00 C ATOM 620 O GLU A 41 -6.536 4.378 1.571 1.00 0.00 O ATOM 621 CB GLU A 41 -5.714 7.110 3.075 1.00 0.00 C ATOM 622 CG GLU A 41 -6.821 7.305 4.094 1.00 0.00 C ATOM 623 CD GLU A 41 -7.169 8.762 4.293 1.00 0.00 C ATOM 624 OE1 GLU A 41 -6.750 9.339 5.318 1.00 0.00 O ATOM 625 OE2 GLU A 41 -7.861 9.344 3.428 1.00 0.00 O ATOM 0 H GLU A 41 -3.175 5.221 2.521 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.757 5.454 4.034 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.909 7.813 3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.098 7.358 2.086 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.709 6.763 3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.514 6.874 5.047 1.00 0.00 H new ATOM 632 N ILE A 42 -6.770 4.063 3.789 1.00 0.00 N ATOM 633 CA ILE A 42 -7.769 3.009 3.658 1.00 0.00 C ATOM 634 C ILE A 42 -9.019 3.348 4.472 1.00 0.00 C ATOM 635 O ILE A 42 -9.645 2.427 5.040 1.00 0.00 O ATOM 636 CB ILE A 42 -7.227 1.619 4.096 1.00 0.00 C ATOM 637 CG1 ILE A 42 -6.912 1.553 5.608 1.00 0.00 C ATOM 638 CG2 ILE A 42 -6.001 1.253 3.280 1.00 0.00 C ATOM 639 CD1 ILE A 42 -5.759 2.422 6.074 1.00 0.00 C ATOM 640 OXT ILE A 42 -9.350 4.550 4.572 1.00 0.00 O ATOM 0 H ILE A 42 -6.538 4.302 4.753 1.00 0.00 H new ATOM 0 HA ILE A 42 -8.023 2.950 2.600 1.00 0.00 H new ATOM 0 HB ILE A 42 -8.017 0.892 3.907 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.807 1.840 6.161 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -6.693 0.518 5.871 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.631 0.278 3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -6.265 1.216 2.223 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.225 2.003 3.434 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.623 2.301 7.149 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -4.847 2.124 5.557 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.977 3.466 5.851 1.00 0.00 H new TER 652 ILE A 42