USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 332 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 -151:sc= -0.122 USER MOD Set 1.2: A 37 CYS SG : rot -159:sc= -0.65 USER MOD Set 1.3: A 41 SER OG : rot -92:sc= 0.159 USER MOD Set 2.1: A 4 CYS SG : rot -145:sc= 1.35 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -0.259 X(o=3.7,f=3.6) USER MOD Set 2.3: A 11 CYS SG : rot -8:sc= 0.952 USER MOD Set 2.4: A 30 CYS SG : rot 71:sc= 0.857 USER MOD Set 2.5: A 36 CYS SG : rot -121:sc= 0.848 USER MOD Single : A 1 TYR N :NH3+ 176:sc= 1.27 (180deg=1.18) 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 3 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0306) 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+ -117:sc= 0.988 (180deg=-0.182) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.162 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -148:sc= -1.59 (180deg=-2.14!) USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= -0.705! (180deg=-0.879!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= -0.354 (180deg=-1.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.618 -5.022 -3.856 1.00 0.00 N ATOM 2 CA TYR A 1 -8.348 -5.768 -3.949 1.00 0.00 C ATOM 3 C TYR A 1 -7.822 -5.693 -5.386 1.00 0.00 C ATOM 4 O TYR A 1 -8.250 -4.824 -6.144 1.00 0.00 O ATOM 5 CB TYR A 1 -8.482 -7.196 -3.387 1.00 0.00 C ATOM 6 CG TYR A 1 -9.052 -8.242 -4.330 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.424 -8.246 -4.641 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.199 -9.202 -4.920 1.00 0.00 C ATOM 9 CE1 TYR A 1 -10.934 -9.201 -5.535 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.711 -10.166 -5.802 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.087 -10.179 -6.103 1.00 0.00 C ATOM 12 OH TYR A 1 -10.586 -11.131 -6.934 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.013 -5.127 -2.900 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.444 -4.015 -4.050 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.293 -5.398 -4.552 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.595 -5.303 -3.313 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.496 -7.529 -3.063 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.113 -7.156 -2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.083 -7.517 -4.193 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.144 -9.194 -4.690 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -11.983 -9.188 -5.791 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.052 -10.896 -6.249 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.860 -11.719 -7.231 1.00 0.00 H new ATOM 22 N LYS A 2 -6.906 -6.583 -5.799 1.00 0.00 N ATOM 23 CA LYS A 2 -6.608 -6.929 -7.196 1.00 0.00 C ATOM 24 C LYS A 2 -5.826 -5.850 -7.941 1.00 0.00 C ATOM 25 O LYS A 2 -4.659 -6.049 -8.258 1.00 0.00 O ATOM 26 CB LYS A 2 -7.888 -7.338 -7.946 1.00 0.00 C ATOM 27 CG LYS A 2 -7.582 -8.120 -9.236 1.00 0.00 C ATOM 28 CD LYS A 2 -8.067 -7.332 -10.451 1.00 0.00 C ATOM 29 CE LYS A 2 -7.897 -8.143 -11.735 1.00 0.00 C ATOM 30 NZ LYS A 2 -8.764 -7.605 -12.801 1.00 0.00 N ATOM 0 H LYS A 2 -6.328 -7.103 -5.139 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.942 -7.791 -7.164 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.511 -7.949 -7.292 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.464 -6.446 -8.192 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.510 -8.303 -9.315 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.070 -9.094 -9.205 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.116 -7.066 -10.321 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.509 -6.399 -10.530 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.856 -8.115 -12.055 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.145 -9.188 -11.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.638 -8.166 -13.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.758 -7.654 -12.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.508 -6.615 -12.990 1.00 0.00 H new ATOM 44 N GLN A 3 -6.413 -4.683 -8.185 1.00 0.00 N ATOM 45 CA GLN A 3 -5.770 -3.571 -8.878 1.00 0.00 C ATOM 46 C GLN A 3 -4.547 -3.035 -8.118 1.00 0.00 C ATOM 47 O GLN A 3 -3.725 -2.321 -8.689 1.00 0.00 O ATOM 48 CB GLN A 3 -6.836 -2.478 -9.060 1.00 0.00 C ATOM 49 CG GLN A 3 -6.395 -1.410 -10.074 1.00 0.00 C ATOM 50 CD GLN A 3 -7.547 -0.678 -10.765 1.00 0.00 C ATOM 51 OE1 GLN A 3 -8.680 -0.627 -10.293 1.00 0.00 O ATOM 52 NE2 GLN A 3 -7.286 -0.115 -11.933 1.00 0.00 N ATOM 0 H GLN A 3 -7.371 -4.479 -7.900 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.388 -3.908 -9.841 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.769 -2.933 -9.394 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.038 -2.005 -8.099 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.770 -0.678 -9.563 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -5.774 -1.883 -10.834 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.344 -0.160 -12.321 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.027 0.364 -12.445 1.00 0.00 H new ATOM 61 N CYS A 4 -4.427 -3.387 -6.837 1.00 0.00 N ATOM 62 CA CYS A 4 -3.288 -3.169 -5.958 1.00 0.00 C ATOM 63 C CYS A 4 -2.378 -4.415 -5.901 1.00 0.00 C ATOM 64 O CYS A 4 -1.158 -4.308 -5.758 1.00 0.00 O ATOM 65 CB CYS A 4 -3.895 -2.886 -4.579 1.00 0.00 C ATOM 66 SG CYS A 4 -2.952 -3.481 -3.157 1.00 0.00 S ATOM 0 H CYS A 4 -5.185 -3.869 -6.354 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.662 -2.349 -6.311 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.027 -1.809 -4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.888 -3.333 -4.543 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.771 -3.869 -2.225 1.00 0.00 H new ATOM 71 N HIS A 5 -2.970 -5.613 -5.972 1.00 0.00 N ATOM 72 CA HIS A 5 -2.248 -6.882 -5.996 1.00 0.00 C ATOM 73 C HIS A 5 -1.413 -6.988 -7.278 1.00 0.00 C ATOM 74 O HIS A 5 -0.359 -7.619 -7.270 1.00 0.00 O ATOM 75 CB HIS A 5 -3.235 -8.052 -5.879 1.00 0.00 C ATOM 76 CG HIS A 5 -3.982 -8.190 -4.570 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.633 -9.333 -4.167 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.102 -7.274 -3.558 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.115 -9.122 -2.930 1.00 0.00 C ATOM 80 NE2 HIS A 5 -4.830 -7.872 -2.527 1.00 0.00 N ATOM 0 H HIS A 5 -3.983 -5.725 -6.015 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.569 -6.925 -5.145 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.969 -7.958 -6.680 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.687 -8.977 -6.056 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -3.705 -6.270 -3.558 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.654 -9.852 -2.344 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.094 -7.443 -1.640 1.00 0.00 H new ATOM 88 N LYS A 6 -1.806 -6.268 -8.335 1.00 0.00 N ATOM 89 CA LYS A 6 -1.057 -6.054 -9.569 1.00 0.00 C ATOM 90 C LYS A 6 0.395 -5.596 -9.349 1.00 0.00 C ATOM 91 O LYS A 6 1.231 -5.856 -10.213 1.00 0.00 O ATOM 92 CB LYS A 6 -1.834 -5.092 -10.487 1.00 0.00 C ATOM 93 CG LYS A 6 -2.522 -5.821 -11.655 1.00 0.00 C ATOM 94 CD LYS A 6 -2.690 -4.898 -12.865 1.00 0.00 C ATOM 95 CE LYS A 6 -3.619 -3.708 -12.588 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.470 -2.638 -13.595 1.00 0.00 N ATOM 0 H LYS A 6 -2.709 -5.793 -8.348 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.965 -7.023 -10.059 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.585 -4.562 -9.901 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.150 -4.341 -10.883 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.933 -6.693 -11.939 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.498 -6.186 -11.335 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.712 -4.525 -13.169 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.086 -5.474 -13.702 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.653 -4.052 -12.576 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.405 -3.305 -11.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.116 -1.855 -13.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.490 -2.290 -13.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.699 -3.014 -14.537 1.00 0.00 H new ATOM 110 N LYS A 7 0.744 -4.971 -8.215 1.00 0.00 N ATOM 111 CA LYS A 7 2.125 -4.592 -7.880 1.00 0.00 C ATOM 112 C LYS A 7 2.713 -5.418 -6.728 1.00 0.00 C ATOM 113 O LYS A 7 3.770 -5.053 -6.205 1.00 0.00 O ATOM 114 CB LYS A 7 2.231 -3.079 -7.635 1.00 0.00 C ATOM 115 CG LYS A 7 3.437 -2.565 -8.440 1.00 0.00 C ATOM 116 CD LYS A 7 3.818 -1.133 -8.110 1.00 0.00 C ATOM 117 CE LYS A 7 2.933 -0.025 -8.681 1.00 0.00 C ATOM 118 NZ LYS A 7 2.894 -0.015 -10.158 1.00 0.00 N ATOM 0 H LYS A 7 0.068 -4.712 -7.497 1.00 0.00 H new ATOM 0 HA LYS A 7 2.743 -4.832 -8.746 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.317 -2.575 -7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.362 -2.871 -6.573 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.293 -3.213 -8.251 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.211 -2.637 -9.504 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.832 -1.029 -7.025 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.837 -0.965 -8.460 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.920 -0.145 -8.298 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.296 0.940 -8.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.377 0.826 -10.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.865 0.008 -10.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.413 -0.872 -10.498 1.00 0.00 H new ATOM 132 N GLY A 8 2.031 -6.480 -6.289 1.00 0.00 N ATOM 133 CA GLY A 8 2.353 -7.219 -5.075 1.00 0.00 C ATOM 134 C GLY A 8 1.633 -6.697 -3.845 1.00 0.00 C ATOM 135 O GLY A 8 1.791 -7.302 -2.783 1.00 0.00 O ATOM 0 H GLY A 8 1.221 -6.855 -6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.098 -8.269 -5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.429 -7.173 -4.905 1.00 0.00 H new ATOM 139 N GLY A 9 0.881 -5.597 -3.935 1.00 0.00 N ATOM 140 CA GLY A 9 0.417 -4.937 -2.731 1.00 0.00 C ATOM 141 C GLY A 9 -0.665 -5.735 -1.997 1.00 0.00 C ATOM 142 O GLY A 9 -1.367 -6.513 -2.637 1.00 0.00 O ATOM 0 H GLY A 9 0.591 -5.160 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.262 -4.777 -2.061 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.025 -3.953 -2.989 1.00 0.00 H new ATOM 146 N HIS A 10 -0.847 -5.505 -0.689 1.00 0.00 N ATOM 147 CA HIS A 10 -2.045 -5.916 0.044 1.00 0.00 C ATOM 148 C HIS A 10 -3.008 -4.752 0.261 1.00 0.00 C ATOM 149 O HIS A 10 -3.951 -4.634 -0.507 1.00 0.00 O ATOM 150 CB HIS A 10 -1.731 -6.706 1.323 1.00 0.00 C ATOM 151 CG HIS A 10 -2.809 -7.732 1.552 1.00 0.00 C ATOM 152 ND1 HIS A 10 -2.841 -9.004 1.032 1.00 0.00 N ATOM 153 CD2 HIS A 10 -3.995 -7.519 2.197 1.00 0.00 C ATOM 154 CE1 HIS A 10 -4.032 -9.547 1.327 1.00 0.00 C ATOM 155 NE2 HIS A 10 -4.756 -8.686 2.068 1.00 0.00 N ATOM 0 H HIS A 10 -0.159 -5.024 -0.109 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.572 -6.627 -0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.761 -7.195 1.233 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.669 -6.030 2.176 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.290 -6.616 2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.361 -10.528 1.017 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.683 -8.853 2.460 1.00 0.00 H new ATOM 163 N CYS A 11 -2.774 -3.914 1.276 1.00 0.00 N ATOM 164 CA CYS A 11 -3.581 -2.796 1.774 1.00 0.00 C ATOM 165 C CYS A 11 -3.095 -2.589 3.202 1.00 0.00 C ATOM 166 O CYS A 11 -3.124 -3.552 3.974 1.00 0.00 O ATOM 167 CB CYS A 11 -5.098 -3.067 1.785 1.00 0.00 C ATOM 168 SG CYS A 11 -6.008 -2.521 0.314 1.00 0.00 S ATOM 0 H CYS A 11 -1.922 -4.014 1.828 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.457 -1.931 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.256 -4.138 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.529 -2.577 2.658 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.222 -1.819 -0.447 1.00 0.00 H new ATOM 173 N PHE A 12 -2.598 -1.392 3.529 1.00 0.00 N ATOM 174 CA PHE A 12 -2.056 -1.096 4.847 1.00 0.00 C ATOM 175 C PHE A 12 -2.318 0.317 5.305 1.00 0.00 C ATOM 176 O PHE A 12 -2.538 1.188 4.460 1.00 0.00 O ATOM 177 CB PHE A 12 -0.541 -1.316 4.889 1.00 0.00 C ATOM 178 CG PHE A 12 -0.119 -2.716 4.623 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.372 -3.667 5.616 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.565 -3.064 3.454 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.156 -5.020 5.348 1.00 0.00 C ATOM 182 CE2 PHE A 12 0.785 -4.424 3.186 1.00 0.00 C ATOM 183 CZ PHE A 12 0.392 -5.406 4.117 1.00 0.00 C ATOM 0 H PHE A 12 -2.563 -0.604 2.882 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.573 -1.784 5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.070 -0.661 4.156 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.169 -1.017 5.869 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.733 -3.357 6.586 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.916 -2.303 2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.410 -5.766 6.086 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.258 -4.719 2.261 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.513 -6.453 3.883 1.00 0.00 H new ATOM 193 N PRO A 13 -2.281 0.563 6.626 1.00 0.00 N ATOM 194 CA PRO A 13 -2.360 1.918 7.108 1.00 0.00 C ATOM 195 C PRO A 13 -1.164 2.700 6.560 1.00 0.00 C ATOM 196 O PRO A 13 -0.082 2.133 6.409 1.00 0.00 O ATOM 197 CB PRO A 13 -2.340 1.838 8.634 1.00 0.00 C ATOM 198 CG PRO A 13 -2.415 0.363 9.004 1.00 0.00 C ATOM 199 CD PRO A 13 -2.060 -0.374 7.723 1.00 0.00 C ATOM 0 HA PRO A 13 -3.265 2.431 6.782 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.431 2.290 9.032 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.181 2.386 9.060 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.719 0.120 9.807 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.411 0.092 9.354 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.023 -0.708 7.743 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.679 -1.263 7.604 1.00 0.00 H new ATOM 207 N LYS A 14 -1.297 3.990 6.278 1.00 0.00 N ATOM 208 CA LYS A 14 -0.172 4.868 5.953 1.00 0.00 C ATOM 209 C LYS A 14 0.816 4.832 7.094 1.00 0.00 C ATOM 210 O LYS A 14 2.000 4.616 6.846 1.00 0.00 O ATOM 211 CB LYS A 14 -0.741 6.269 5.679 1.00 0.00 C ATOM 212 CG LYS A 14 0.262 7.433 5.635 1.00 0.00 C ATOM 213 CD LYS A 14 0.640 7.839 4.201 1.00 0.00 C ATOM 214 CE LYS A 14 1.686 6.921 3.547 1.00 0.00 C ATOM 215 NZ LYS A 14 2.258 7.547 2.328 1.00 0.00 N ATOM 0 H LYS A 14 -2.199 4.465 6.268 1.00 0.00 H new ATOM 0 HA LYS A 14 0.368 4.547 5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.268 6.240 4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.483 6.490 6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.164 8.293 6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.164 7.150 6.178 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.260 7.843 3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.023 8.859 4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.484 6.708 4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.226 5.967 3.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.961 6.907 1.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.498 7.728 1.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.716 8.446 2.582 1.00 0.00 H new ATOM 229 N GLU A 15 0.316 4.924 8.311 1.00 0.00 N ATOM 230 CA GLU A 15 1.107 5.073 9.522 1.00 0.00 C ATOM 231 C GLU A 15 2.019 3.886 9.826 1.00 0.00 C ATOM 232 O GLU A 15 2.944 4.011 10.625 1.00 0.00 O ATOM 233 CB GLU A 15 0.202 5.438 10.678 1.00 0.00 C ATOM 234 CG GLU A 15 -0.778 4.355 11.079 1.00 0.00 C ATOM 235 CD GLU A 15 -2.162 4.480 10.428 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.253 4.919 9.254 1.00 0.00 O ATOM 237 OE2 GLU A 15 -3.141 3.979 11.017 1.00 0.00 O ATOM 0 H GLU A 15 -0.687 4.896 8.492 1.00 0.00 H new ATOM 0 HA GLU A 15 1.806 5.892 9.355 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.820 5.688 11.541 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.357 6.336 10.415 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.354 3.385 10.820 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.897 4.372 12.162 1.00 0.00 H new ATOM 244 N LYS A 16 1.791 2.744 9.169 1.00 0.00 N ATOM 245 CA LYS A 16 2.635 1.567 9.302 1.00 0.00 C ATOM 246 C LYS A 16 3.994 1.747 8.650 1.00 0.00 C ATOM 247 O LYS A 16 4.887 0.977 8.973 1.00 0.00 O ATOM 248 CB LYS A 16 1.879 0.339 8.752 1.00 0.00 C ATOM 249 CG LYS A 16 1.972 0.180 7.224 1.00 0.00 C ATOM 250 CD LYS A 16 3.050 -0.811 6.759 1.00 0.00 C ATOM 251 CE LYS A 16 2.739 -2.234 6.266 1.00 0.00 C ATOM 252 NZ LYS A 16 2.280 -3.188 7.299 1.00 0.00 N ATOM 0 H LYS A 16 1.009 2.616 8.527 1.00 0.00 H new ATOM 0 HA LYS A 16 2.846 1.408 10.359 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.274 -0.560 9.225 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.829 0.414 9.036 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.004 -0.148 6.844 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.174 1.155 6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.592 -0.318 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.746 -0.920 7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.975 -2.171 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.635 -2.639 5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.967 -3.964 7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.196 -2.697 8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.353 -3.574 7.028 1.00 0.00 H new ATOM 266 N ILE A 17 4.079 2.688 7.705 1.00 0.00 N ATOM 267 CA ILE A 17 5.181 3.063 6.838 1.00 0.00 C ATOM 268 C ILE A 17 5.976 1.818 6.375 1.00 0.00 C ATOM 269 O ILE A 17 6.785 1.231 7.090 1.00 0.00 O ATOM 270 CB ILE A 17 5.967 4.197 7.539 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.418 5.555 7.026 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.478 4.186 7.235 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.732 6.728 7.957 1.00 0.00 C ATOM 0 H ILE A 17 3.267 3.275 7.512 1.00 0.00 H new ATOM 0 HA ILE A 17 4.849 3.480 5.887 1.00 0.00 H new ATOM 0 HB ILE A 17 5.837 4.049 8.611 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.838 5.760 6.041 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.338 5.478 6.902 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.961 5.009 7.761 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.909 3.241 7.566 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.634 4.300 6.162 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.319 7.646 7.538 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.288 6.545 8.936 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.812 6.830 8.062 1.00 0.00 H new ATOM 285 N CYS A 18 5.687 1.359 5.158 1.00 0.00 N ATOM 286 CA CYS A 18 6.288 0.149 4.617 1.00 0.00 C ATOM 287 C CYS A 18 7.572 0.600 3.913 1.00 0.00 C ATOM 288 O CYS A 18 7.487 1.497 3.068 1.00 0.00 O ATOM 289 CB CYS A 18 5.334 -0.520 3.634 1.00 0.00 C ATOM 290 SG CYS A 18 5.407 -2.325 3.721 1.00 0.00 S ATOM 0 H CYS A 18 5.032 1.816 4.524 1.00 0.00 H new ATOM 0 HA CYS A 18 6.502 -0.582 5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.316 -0.190 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.576 -0.198 2.621 1.00 0.00 H new ATOM 0 HG CYS A 18 5.115 -2.828 2.558 1.00 0.00 H new ATOM 295 N LEU A 19 8.734 0.045 4.259 1.00 0.00 N ATOM 296 CA LEU A 19 10.028 0.578 3.837 1.00 0.00 C ATOM 297 C LEU A 19 11.007 -0.584 3.656 1.00 0.00 C ATOM 298 O LEU A 19 10.974 -1.518 4.453 1.00 0.00 O ATOM 299 CB LEU A 19 10.514 1.592 4.895 1.00 0.00 C ATOM 300 CG LEU A 19 10.897 2.986 4.362 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.806 3.680 3.532 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.194 3.879 5.567 1.00 0.00 C ATOM 0 H LEU A 19 8.804 -0.789 4.842 1.00 0.00 H new ATOM 0 HA LEU A 19 9.951 1.099 2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.730 1.713 5.642 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.379 1.169 5.406 1.00 0.00 H new ATOM 0 HG LEU A 19 11.750 2.840 3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.166 4.654 3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.564 3.067 2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.913 3.812 4.143 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.469 4.876 5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.308 3.945 6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.017 3.454 6.141 1.00 0.00 H new ATOM 314 N PRO A 20 11.886 -0.555 2.643 1.00 0.00 N ATOM 315 CA PRO A 20 12.128 0.589 1.777 1.00 0.00 C ATOM 316 C PRO A 20 11.006 0.833 0.744 1.00 0.00 C ATOM 317 O PRO A 20 10.214 -0.081 0.479 1.00 0.00 O ATOM 318 CB PRO A 20 13.443 0.287 1.093 1.00 0.00 C ATOM 319 CG PRO A 20 13.463 -1.238 0.999 1.00 0.00 C ATOM 320 CD PRO A 20 12.811 -1.632 2.326 1.00 0.00 C ATOM 0 HA PRO A 20 12.154 1.509 2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.497 0.749 0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.289 0.664 1.668 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.900 -1.604 0.140 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.476 -1.630 0.907 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.288 -2.584 2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.559 -1.750 3.110 1.00 0.00 H new ATOM 328 N PRO A 21 10.900 2.068 0.213 1.00 0.00 N ATOM 329 CA PRO A 21 9.779 2.538 -0.597 1.00 0.00 C ATOM 330 C PRO A 21 9.829 1.968 -2.031 1.00 0.00 C ATOM 331 O PRO A 21 10.293 0.842 -2.251 1.00 0.00 O ATOM 332 CB PRO A 21 9.850 4.073 -0.489 1.00 0.00 C ATOM 333 CG PRO A 21 11.339 4.355 -0.356 1.00 0.00 C ATOM 334 CD PRO A 21 11.839 3.164 0.449 1.00 0.00 C ATOM 0 HA PRO A 21 8.808 2.187 -0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 21 9.428 4.557 -1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.294 4.440 0.374 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.827 4.419 -1.329 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.528 5.298 0.158 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.846 2.884 0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.889 3.408 1.510 1.00 0.00 H new ATOM 342 N SER A 22 9.217 2.671 -2.994 1.00 0.00 N ATOM 343 CA SER A 22 8.877 2.257 -4.357 1.00 0.00 C ATOM 344 C SER A 22 7.745 1.221 -4.317 1.00 0.00 C ATOM 345 O SER A 22 6.653 1.468 -4.831 1.00 0.00 O ATOM 346 CB SER A 22 10.124 1.809 -5.138 1.00 0.00 C ATOM 347 OG SER A 22 9.819 1.662 -6.512 1.00 0.00 O ATOM 0 H SER A 22 8.922 3.632 -2.820 1.00 0.00 H new ATOM 0 HA SER A 22 8.496 3.110 -4.918 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.922 2.541 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.492 0.864 -4.737 1.00 0.00 H new ATOM 0 HG SER A 22 10.622 1.378 -6.997 1.00 0.00 H new ATOM 353 N SER A 23 7.992 0.117 -3.616 1.00 0.00 N ATOM 354 CA SER A 23 7.116 -0.983 -3.229 1.00 0.00 C ATOM 355 C SER A 23 5.804 -0.509 -2.593 1.00 0.00 C ATOM 356 O SER A 23 4.834 -1.260 -2.597 1.00 0.00 O ATOM 357 CB SER A 23 7.888 -1.881 -2.237 1.00 0.00 C ATOM 358 OG SER A 23 9.309 -1.803 -2.390 1.00 0.00 O ATOM 0 H SER A 23 8.934 -0.046 -3.261 1.00 0.00 H new ATOM 0 HA SER A 23 6.838 -1.531 -4.129 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.623 -1.597 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.571 -2.915 -2.372 1.00 0.00 H new ATOM 0 HG SER A 23 9.741 -2.390 -1.735 1.00 0.00 H new ATOM 364 N ASP A 24 5.771 0.713 -2.050 1.00 0.00 N ATOM 365 CA ASP A 24 4.650 1.319 -1.307 1.00 0.00 C ATOM 366 C ASP A 24 3.807 2.268 -2.187 1.00 0.00 C ATOM 367 O ASP A 24 2.821 2.866 -1.748 1.00 0.00 O ATOM 368 CB ASP A 24 5.274 2.072 -0.119 1.00 0.00 C ATOM 369 CG ASP A 24 4.262 2.468 0.942 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.731 1.566 1.607 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.140 3.691 1.270 1.00 0.00 O ATOM 0 H ASP A 24 6.569 1.345 -2.119 1.00 0.00 H new ATOM 0 HA ASP A 24 3.959 0.546 -0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.041 1.445 0.337 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.772 2.968 -0.488 1.00 0.00 H new ATOM 376 N PHE A 25 4.234 2.404 -3.444 1.00 0.00 N ATOM 377 CA PHE A 25 3.798 3.258 -4.543 1.00 0.00 C ATOM 378 C PHE A 25 3.198 4.575 -4.029 1.00 0.00 C ATOM 379 O PHE A 25 3.932 5.470 -3.612 1.00 0.00 O ATOM 380 CB PHE A 25 2.901 2.488 -5.543 1.00 0.00 C ATOM 381 CG PHE A 25 2.300 1.173 -5.082 1.00 0.00 C ATOM 382 CD1 PHE A 25 3.103 0.033 -4.908 1.00 0.00 C ATOM 383 CD2 PHE A 25 0.921 1.087 -4.823 1.00 0.00 C ATOM 384 CE1 PHE A 25 2.536 -1.187 -4.509 1.00 0.00 C ATOM 385 CE2 PHE A 25 0.354 -0.136 -4.436 1.00 0.00 C ATOM 386 CZ PHE A 25 1.152 -1.280 -4.291 1.00 0.00 C ATOM 0 H PHE A 25 5.014 1.826 -3.756 1.00 0.00 H new ATOM 0 HA PHE A 25 4.674 3.552 -5.121 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.083 3.146 -5.836 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.489 2.292 -6.439 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.167 0.096 -5.083 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.298 1.963 -4.922 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.164 -2.054 -4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.708 -0.197 -4.248 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.706 -2.224 -4.014 1.00 0.00 H new ATOM 396 N GLY A 26 1.879 4.651 -3.919 1.00 0.00 N ATOM 397 CA GLY A 26 1.150 5.835 -3.508 1.00 0.00 C ATOM 398 C GLY A 26 -0.312 5.462 -3.417 1.00 0.00 C ATOM 399 O GLY A 26 -1.167 6.185 -3.924 1.00 0.00 O ATOM 0 H GLY A 26 1.268 3.859 -4.122 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.514 6.194 -2.546 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.295 6.643 -4.225 1.00 0.00 H new ATOM 403 N LYS A 27 -0.585 4.309 -2.786 1.00 0.00 N ATOM 404 CA LYS A 27 -1.855 3.603 -2.810 1.00 0.00 C ATOM 405 C LYS A 27 -2.236 3.202 -4.238 1.00 0.00 C ATOM 406 O LYS A 27 -1.652 3.642 -5.222 1.00 0.00 O ATOM 407 CB LYS A 27 -2.888 4.472 -2.064 1.00 0.00 C ATOM 408 CG LYS A 27 -4.257 3.841 -1.822 1.00 0.00 C ATOM 409 CD LYS A 27 -5.275 4.191 -2.913 1.00 0.00 C ATOM 410 CE LYS A 27 -5.751 5.646 -2.888 1.00 0.00 C ATOM 411 NZ LYS A 27 -6.131 6.088 -4.247 1.00 0.00 N ATOM 0 H LYS A 27 0.115 3.829 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.801 2.649 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.466 4.752 -1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.031 5.393 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.148 2.758 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.639 4.172 -0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.832 3.983 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.140 3.536 -2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.603 5.745 -2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.960 6.287 -2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.452 7.077 -4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.309 6.012 -4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.900 5.487 -4.605 1.00 0.00 H new ATOM 425 N MET A 28 -3.195 2.291 -4.327 1.00 0.00 N ATOM 426 CA MET A 28 -3.861 1.850 -5.535 1.00 0.00 C ATOM 427 C MET A 28 -5.373 1.830 -5.340 1.00 0.00 C ATOM 428 O MET A 28 -6.063 2.702 -5.849 1.00 0.00 O ATOM 429 CB MET A 28 -3.342 0.464 -5.892 1.00 0.00 C ATOM 430 CG MET A 28 -2.013 0.544 -6.610 1.00 0.00 C ATOM 431 SD MET A 28 -2.140 0.705 -8.398 1.00 0.00 S ATOM 432 CE MET A 28 -0.375 0.651 -8.751 1.00 0.00 C ATOM 0 H MET A 28 -3.549 1.811 -3.499 1.00 0.00 H new ATOM 0 HA MET A 28 -3.647 2.543 -6.349 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.233 -0.131 -4.985 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.069 -0.048 -6.523 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.454 1.395 -6.220 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.435 -0.350 -6.378 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.160 1.264 -9.626 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.179 1.035 -7.895 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.074 -0.378 -8.946 1.00 0.00 H new ATOM 442 N ASP A 29 -5.885 0.862 -4.579 1.00 0.00 N ATOM 443 CA ASP A 29 -7.309 0.514 -4.530 1.00 0.00 C ATOM 444 C ASP A 29 -7.897 0.660 -3.113 1.00 0.00 C ATOM 445 O ASP A 29 -9.081 0.432 -2.871 1.00 0.00 O ATOM 446 CB ASP A 29 -7.437 -0.904 -5.083 1.00 0.00 C ATOM 447 CG ASP A 29 -8.887 -1.374 -5.120 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.684 -0.809 -5.887 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.213 -2.334 -4.383 1.00 0.00 O ATOM 0 H ASP A 29 -5.310 0.284 -3.965 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.894 1.205 -5.137 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.018 -0.940 -6.089 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.850 -1.587 -4.469 1.00 0.00 H new ATOM 454 N CYS A 30 -7.060 1.067 -2.155 1.00 0.00 N ATOM 455 CA CYS A 30 -7.469 1.376 -0.785 1.00 0.00 C ATOM 456 C CYS A 30 -8.247 2.693 -0.702 1.00 0.00 C ATOM 457 O CYS A 30 -8.253 3.494 -1.634 1.00 0.00 O ATOM 458 CB CYS A 30 -6.228 1.482 0.115 1.00 0.00 C ATOM 459 SG CYS A 30 -6.369 0.599 1.688 1.00 0.00 S ATOM 0 H CYS A 30 -6.060 1.193 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.121 0.569 -0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.366 1.096 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.031 2.534 0.319 1.00 0.00 H new ATOM 0 HG CYS A 30 -6.331 -0.682 1.471 1.00 0.00 H new ATOM 464 N ARG A 31 -8.797 2.978 0.475 1.00 0.00 N ATOM 465 CA ARG A 31 -9.366 4.237 0.867 1.00 0.00 C ATOM 466 C ARG A 31 -8.376 5.382 0.824 1.00 0.00 C ATOM 467 O ARG A 31 -7.166 5.179 0.962 1.00 0.00 O ATOM 468 CB ARG A 31 -9.957 4.087 2.262 1.00 0.00 C ATOM 469 CG ARG A 31 -9.088 3.380 3.300 1.00 0.00 C ATOM 470 CD ARG A 31 -9.829 3.048 4.598 1.00 0.00 C ATOM 471 NE ARG A 31 -10.650 1.832 4.454 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.272 0.573 4.722 1.00 0.00 C ATOM 473 NH1 ARG A 31 -9.046 0.304 5.170 1.00 0.00 N ATOM 474 NH2 ARG A 31 -11.109 -0.426 4.485 1.00 0.00 N ATOM 0 H ARG A 31 -8.854 2.282 1.219 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.142 4.494 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.197 5.081 2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.897 3.542 2.177 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.699 2.458 2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.230 4.010 3.533 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.109 2.909 5.404 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.465 3.887 4.880 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.604 1.961 4.116 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.378 1.061 5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.776 -0.659 5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.035 -0.236 4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.828 -1.386 4.686 1.00 0.00 H new ATOM 488 N TRP A 32 -8.935 6.586 0.786 1.00 0.00 N ATOM 489 CA TRP A 32 -8.190 7.847 0.671 1.00 0.00 C ATOM 490 C TRP A 32 -7.706 8.258 2.072 1.00 0.00 C ATOM 491 O TRP A 32 -8.128 9.252 2.662 1.00 0.00 O ATOM 492 CB TRP A 32 -9.073 8.911 -0.013 1.00 0.00 C ATOM 493 CG TRP A 32 -8.511 10.293 -0.160 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.660 10.698 -1.123 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.775 11.478 0.629 1.00 0.00 C ATOM 496 NE1 TRP A 32 -7.377 12.040 -0.991 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.076 12.585 0.064 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.570 11.717 1.760 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.170 13.875 0.607 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -9.657 12.998 2.330 1.00 0.00 C ATOM 501 CH2 TRP A 32 -8.957 14.075 1.755 1.00 0.00 C ATOM 0 H TRP A 32 -9.945 6.722 0.835 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.308 7.733 0.041 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.329 8.546 -1.007 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -10.004 8.986 0.549 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -7.255 10.058 -1.893 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.737 12.559 -1.592 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.125 10.902 2.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.646 14.702 0.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -10.262 13.157 3.211 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -9.024 15.058 2.197 1.00 0.00 H new ATOM 512 N ARG A 33 -6.882 7.403 2.674 1.00 0.00 N ATOM 513 CA ARG A 33 -6.295 7.541 4.010 1.00 0.00 C ATOM 514 C ARG A 33 -5.218 6.486 4.169 1.00 0.00 C ATOM 515 O ARG A 33 -4.119 6.784 4.634 1.00 0.00 O ATOM 516 CB ARG A 33 -7.311 7.482 5.178 1.00 0.00 C ATOM 517 CG ARG A 33 -8.664 6.826 4.882 1.00 0.00 C ATOM 518 CD ARG A 33 -9.714 7.029 5.973 1.00 0.00 C ATOM 519 NE ARG A 33 -9.692 6.010 7.028 1.00 0.00 N ATOM 520 CZ ARG A 33 -10.777 5.552 7.666 1.00 0.00 C ATOM 521 NH1 ARG A 33 -11.998 6.009 7.400 1.00 0.00 N ATOM 522 NH2 ARG A 33 -10.617 4.619 8.594 1.00 0.00 N ATOM 0 H ARG A 33 -6.587 6.541 2.216 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.876 8.545 4.074 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.847 6.946 6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.495 8.500 5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.050 7.225 3.944 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.512 5.757 4.735 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.565 8.009 6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.702 7.038 5.513 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.787 5.623 7.294 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.129 6.730 6.691 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.803 5.638 7.905 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.684 4.267 8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.427 4.253 9.095 1.00 0.00 H new ATOM 536 N TRP A 34 -5.569 5.267 3.764 1.00 0.00 N ATOM 537 CA TRP A 34 -4.717 4.095 3.797 1.00 0.00 C ATOM 538 C TRP A 34 -3.932 4.041 2.479 1.00 0.00 C ATOM 539 O TRP A 34 -4.070 4.901 1.603 1.00 0.00 O ATOM 540 CB TRP A 34 -5.592 2.858 4.050 1.00 0.00 C ATOM 541 CG TRP A 34 -6.128 2.684 5.434 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.758 3.588 6.216 1.00 0.00 C ATOM 543 CD2 TRP A 34 -6.007 1.498 6.251 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.101 2.998 7.419 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.657 1.698 7.495 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.365 0.275 6.048 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.707 0.693 8.471 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.373 -0.731 7.021 1.00 0.00 C ATOM 549 CH2 TRP A 34 -6.062 -0.534 8.229 1.00 0.00 C ATOM 0 H TRP A 34 -6.496 5.068 3.389 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.988 4.131 4.606 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.436 2.892 3.361 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.009 1.972 3.797 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.962 4.613 5.944 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.620 3.469 8.160 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.849 0.101 5.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.235 0.859 9.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.849 -1.659 6.843 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.097 -1.320 8.968 1.00 0.00 H new ATOM 560 N LYS A 35 -3.077 3.035 2.334 1.00 0.00 N ATOM 561 CA LYS A 35 -2.197 2.820 1.187 1.00 0.00 C ATOM 562 C LYS A 35 -1.988 1.319 0.992 1.00 0.00 C ATOM 563 O LYS A 35 -2.791 0.521 1.471 1.00 0.00 O ATOM 564 CB LYS A 35 -0.884 3.607 1.371 1.00 0.00 C ATOM 565 CG LYS A 35 -0.284 3.315 2.745 1.00 0.00 C ATOM 566 CD LYS A 35 1.205 3.021 2.711 1.00 0.00 C ATOM 567 CE LYS A 35 1.610 2.388 4.047 1.00 0.00 C ATOM 568 NZ LYS A 35 3.059 2.216 4.122 1.00 0.00 N ATOM 0 H LYS A 35 -2.972 2.312 3.046 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.652 3.202 0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.174 3.333 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.074 4.675 1.268 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.462 4.169 3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.803 2.464 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.439 2.347 1.887 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.768 3.939 2.541 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.271 3.017 4.870 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.118 1.422 4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.300 1.665 4.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.393 1.712 3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.517 3.148 4.173 1.00 0.00 H new ATOM 582 N CYS A 36 -0.975 0.914 0.228 1.00 0.00 N ATOM 583 CA CYS A 36 -0.798 -0.442 -0.250 1.00 0.00 C ATOM 584 C CYS A 36 0.709 -0.652 -0.420 1.00 0.00 C ATOM 585 O CYS A 36 1.353 0.252 -0.943 1.00 0.00 O ATOM 586 CB CYS A 36 -1.469 -0.498 -1.625 1.00 0.00 C ATOM 587 SG CYS A 36 -3.286 -0.493 -1.639 1.00 0.00 S ATOM 0 H CYS A 36 -0.236 1.546 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.216 -1.194 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.121 0.353 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.126 -1.398 -2.136 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.718 -1.563 -2.237 1.00 0.00 H new ATOM 592 N CYS A 37 1.249 -1.814 -0.037 1.00 0.00 N ATOM 593 CA CYS A 37 2.639 -2.199 -0.293 1.00 0.00 C ATOM 594 C CYS A 37 2.741 -3.720 -0.403 1.00 0.00 C ATOM 595 O CYS A 37 1.773 -4.386 -0.026 1.00 0.00 O ATOM 596 CB CYS A 37 3.525 -1.758 0.860 1.00 0.00 C ATOM 597 SG CYS A 37 5.288 -1.733 0.453 1.00 0.00 S ATOM 0 H CYS A 37 0.722 -2.526 0.469 1.00 0.00 H new ATOM 0 HA CYS A 37 2.961 -1.724 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.221 -0.761 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.366 -2.427 1.706 1.00 0.00 H new ATOM 0 HG CYS A 37 5.987 -1.796 1.547 1.00 0.00 H new ATOM 602 N LYS A 38 3.866 -4.251 -0.908 1.00 0.00 N ATOM 603 CA LYS A 38 4.183 -5.668 -1.145 1.00 0.00 C ATOM 604 C LYS A 38 4.172 -6.497 0.151 1.00 0.00 C ATOM 605 O LYS A 38 5.196 -6.978 0.638 1.00 0.00 O ATOM 606 CB LYS A 38 5.551 -5.788 -1.850 1.00 0.00 C ATOM 607 CG LYS A 38 5.450 -5.590 -3.365 1.00 0.00 C ATOM 608 CD LYS A 38 6.410 -6.538 -4.114 1.00 0.00 C ATOM 609 CE LYS A 38 7.890 -6.225 -3.830 1.00 0.00 C ATOM 610 NZ LYS A 38 8.529 -5.434 -4.905 1.00 0.00 N ATOM 0 H LYS A 38 4.642 -3.649 -1.184 1.00 0.00 H new ATOM 0 HA LYS A 38 3.403 -6.075 -1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.236 -5.048 -1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.978 -6.769 -1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.426 -5.772 -3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.686 -4.556 -3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.198 -7.567 -3.825 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.226 -6.464 -5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.966 -5.679 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.435 -7.160 -3.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.523 -5.254 -4.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.484 -5.963 -5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.030 -4.528 -5.013 1.00 0.00 H new ATOM 624 N LYS A 39 2.978 -6.732 0.678 1.00 0.00 N ATOM 625 CA LYS A 39 2.745 -7.136 2.063 1.00 0.00 C ATOM 626 C LYS A 39 3.525 -6.204 3.019 1.00 0.00 C ATOM 627 O LYS A 39 3.796 -5.054 2.659 1.00 0.00 O ATOM 628 CB LYS A 39 3.033 -8.637 2.230 1.00 0.00 C ATOM 629 CG LYS A 39 1.900 -9.396 2.931 1.00 0.00 C ATOM 630 CD LYS A 39 2.124 -10.918 2.902 1.00 0.00 C ATOM 631 CE LYS A 39 3.120 -11.480 3.930 1.00 0.00 C ATOM 632 NZ LYS A 39 4.522 -11.018 3.788 1.00 0.00 N ATOM 0 H LYS A 39 2.117 -6.645 0.139 1.00 0.00 H new ATOM 0 HA LYS A 39 1.696 -7.016 2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.204 -9.079 1.248 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.953 -8.762 2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.824 -9.060 3.965 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.952 -9.159 2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.162 -11.408 3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.469 -11.194 1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.770 -11.217 4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.107 -12.568 3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.166 -11.739 4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.737 -10.864 2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.648 -10.127 4.309 1.00 0.00 H new ATOM 646 N GLY A 40 3.789 -6.624 4.262 1.00 0.00 N ATOM 647 CA GLY A 40 4.730 -5.924 5.135 1.00 0.00 C ATOM 648 C GLY A 40 6.160 -6.062 4.592 1.00 0.00 C ATOM 649 O GLY A 40 6.427 -6.882 3.707 1.00 0.00 O ATOM 0 H GLY A 40 3.361 -7.448 4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.459 -4.870 5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.675 -6.333 6.144 1.00 0.00 H new ATOM 653 N SER A 41 7.090 -5.273 5.124 1.00 0.00 N ATOM 654 CA SER A 41 8.459 -5.190 4.626 1.00 0.00 C ATOM 655 C SER A 41 9.447 -5.893 5.557 1.00 0.00 C ATOM 656 O SER A 41 10.407 -6.483 5.073 1.00 0.00 O ATOM 657 CB SER A 41 8.843 -3.724 4.403 1.00 0.00 C ATOM 658 OG SER A 41 8.471 -2.876 5.482 1.00 0.00 O ATOM 0 H SER A 41 6.911 -4.666 5.924 1.00 0.00 H new ATOM 0 HA SER A 41 8.508 -5.713 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.920 -3.657 4.251 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.369 -3.366 3.489 1.00 0.00 H new ATOM 0 HG SER A 41 7.579 -2.505 5.314 1.00 0.00 H new ATOM 664 N GLY A 42 9.236 -5.818 6.878 1.00 0.00 N ATOM 665 CA GLY A 42 10.097 -6.419 7.900 1.00 0.00 C ATOM 666 C GLY A 42 10.164 -7.916 7.673 1.00 0.00 C ATOM 667 O GLY A 42 9.088 -8.541 7.630 1.00 0.00 O ATOM 0 H GLY A 42 8.437 -5.322 7.274 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.096 -5.986 7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.705 -6.206 8.895 1.00 0.00 H new TER 671 GLY A 42