USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 5 CYS SG : rot 43:sc= -3.56 USER MOD Set 1.2: A 8 CYS SG : rot 50:sc= -3.23 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11! C(o=-27!,f=-29!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.09! C(o=-29!,f=-27!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-3.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 84:sc= 0.557 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -9.968 11.379 -2.383 1.00 0.00 N ATOM 45 CA PHE A 3 -8.653 10.784 -2.607 1.00 0.00 C ATOM 46 C PHE A 3 -8.669 9.290 -2.280 1.00 0.00 C ATOM 47 O PHE A 3 -8.738 8.901 -1.113 1.00 0.00 O ATOM 48 CB PHE A 3 -7.597 11.505 -1.761 1.00 0.00 C ATOM 49 CG PHE A 3 -6.252 11.607 -2.426 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.305 10.611 -2.255 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.934 12.698 -3.216 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.067 10.698 -2.858 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.696 12.793 -3.824 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.760 11.792 -3.644 1.00 0.00 C ATOM 0 HA PHE A 3 -8.398 10.898 -3.661 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.954 12.508 -1.529 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.484 10.980 -0.813 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.539 9.754 -1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.661 13.484 -3.359 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.339 9.913 -2.716 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.460 13.649 -4.439 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.792 11.865 -4.116 1.00 0.00 H new ATOM 64 N ALA A 4 -8.612 8.461 -3.323 1.00 0.00 N ATOM 65 CA ALA A 4 -8.625 7.013 -3.162 1.00 0.00 C ATOM 66 C ALA A 4 -7.263 6.402 -3.490 1.00 0.00 C ATOM 67 O ALA A 4 -6.545 6.891 -4.365 1.00 0.00 O ATOM 68 CB ALA A 4 -9.710 6.394 -4.032 1.00 0.00 C ATOM 0 H ALA A 4 -8.556 8.773 -4.292 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.843 6.794 -2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.708 5.312 -3.901 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.682 6.793 -3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.518 6.634 -5.078 1.00 0.00 H new ATOM 74 N CYS A 5 -6.912 5.330 -2.774 1.00 0.00 N ATOM 75 CA CYS A 5 -5.634 4.647 -2.976 1.00 0.00 C ATOM 76 C CYS A 5 -5.554 4.005 -4.358 1.00 0.00 C ATOM 77 O CYS A 5 -6.574 3.634 -4.942 1.00 0.00 O ATOM 78 CB CYS A 5 -5.432 3.567 -1.911 1.00 0.00 C ATOM 79 SG CYS A 5 -5.495 4.174 -0.211 1.00 0.00 S ATOM 0 H CYS A 5 -7.497 4.917 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.849 5.399 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.196 2.801 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.468 3.086 -2.077 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.475 5.019 -0.088 1.00 0.00 H new ATOM 85 N PRO A 6 -4.328 3.851 -4.896 1.00 0.00 N ATOM 86 CA PRO A 6 -4.111 3.234 -6.210 1.00 0.00 C ATOM 87 C PRO A 6 -4.524 1.759 -6.237 1.00 0.00 C ATOM 88 O PRO A 6 -4.760 1.197 -7.308 1.00 0.00 O ATOM 89 CB PRO A 6 -2.596 3.361 -6.432 1.00 0.00 C ATOM 90 CG PRO A 6 -2.131 4.368 -5.437 1.00 0.00 C ATOM 91 CD PRO A 6 -3.060 4.254 -4.265 1.00 0.00 C ATOM 0 HA PRO A 6 -4.710 3.718 -6.982 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.096 2.404 -6.284 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.374 3.683 -7.449 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.101 4.174 -5.138 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.157 5.373 -5.858 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.713 3.514 -3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.156 5.199 -3.731 1.00 0.00 H new ATOM 99 N GLU A 7 -4.597 1.134 -5.056 1.00 0.00 N ATOM 100 CA GLU A 7 -4.967 -0.275 -4.955 1.00 0.00 C ATOM 101 C GLU A 7 -6.429 -0.461 -4.542 1.00 0.00 C ATOM 102 O GLU A 7 -7.158 -1.220 -5.181 1.00 0.00 O ATOM 103 CB GLU A 7 -4.048 -0.995 -3.964 1.00 0.00 C ATOM 104 CG GLU A 7 -2.928 -1.775 -4.636 1.00 0.00 C ATOM 105 CD GLU A 7 -1.587 -1.064 -4.566 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.533 0.143 -4.888 1.00 0.00 O ATOM 107 OE2 GLU A 7 -0.590 -1.717 -4.193 1.00 0.00 O ATOM 0 H GLU A 7 -4.404 1.584 -4.161 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.848 -0.712 -5.947 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.613 -0.262 -3.284 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.643 -1.678 -3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.840 -2.754 -4.164 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.188 -1.947 -5.680 1.00 0.00 H new ATOM 114 N CYS A 8 -6.855 0.213 -3.466 1.00 0.00 N ATOM 115 CA CYS A 8 -8.233 0.077 -2.991 1.00 0.00 C ATOM 116 C CYS A 8 -9.116 1.241 -3.405 1.00 0.00 C ATOM 117 O CYS A 8 -8.646 2.322 -3.758 1.00 0.00 O ATOM 118 CB CYS A 8 -8.296 -0.093 -1.470 1.00 0.00 C ATOM 119 SG CYS A 8 -7.710 1.329 -0.513 1.00 0.00 S ATOM 0 H CYS A 8 -6.274 0.847 -2.917 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.617 -0.825 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.327 -0.302 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.705 -0.966 -1.193 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.282 2.411 -0.950 1.00 0.00 H new ATOM 125 N PRO A 9 -10.432 1.000 -3.348 1.00 0.00 N ATOM 126 CA PRO A 9 -11.453 1.982 -3.696 1.00 0.00 C ATOM 127 C PRO A 9 -11.805 2.921 -2.535 1.00 0.00 C ATOM 128 O PRO A 9 -12.582 3.861 -2.709 1.00 0.00 O ATOM 129 CB PRO A 9 -12.647 1.096 -4.049 1.00 0.00 C ATOM 130 CG PRO A 9 -12.500 -0.107 -3.174 1.00 0.00 C ATOM 131 CD PRO A 9 -11.021 -0.282 -2.923 1.00 0.00 C ATOM 0 HA PRO A 9 -11.129 2.651 -4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.590 1.609 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.638 0.822 -5.104 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.038 0.028 -2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.918 -0.990 -3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.816 -0.486 -1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.615 -1.117 -3.495 1.00 0.00 H new ATOM 139 N LYS A 10 -11.236 2.656 -1.352 1.00 0.00 N ATOM 140 CA LYS A 10 -11.495 3.469 -0.166 1.00 0.00 C ATOM 141 C LYS A 10 -11.189 4.941 -0.422 1.00 0.00 C ATOM 142 O LYS A 10 -10.076 5.295 -0.816 1.00 0.00 O ATOM 143 CB LYS A 10 -10.660 2.971 1.018 1.00 0.00 C ATOM 144 CG LYS A 10 -11.274 1.785 1.747 1.00 0.00 C ATOM 145 CD LYS A 10 -12.557 2.170 2.467 1.00 0.00 C ATOM 146 CE LYS A 10 -13.776 1.550 1.801 1.00 0.00 C ATOM 147 NZ LYS A 10 -14.982 2.413 1.935 1.00 0.00 N ATOM 0 H LYS A 10 -10.592 1.881 -1.195 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.554 3.373 0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.669 2.692 0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.525 3.790 1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.482 0.988 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.557 1.390 2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.504 1.845 3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.659 3.255 2.477 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.566 1.381 0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.976 0.575 2.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.790 1.955 1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.198 2.553 2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.801 3.334 1.488 1.00 0.00 H new ATOM 161 N ARG A 11 -12.185 5.789 -0.185 1.00 0.00 N ATOM 162 CA ARG A 11 -12.032 7.227 -0.376 1.00 0.00 C ATOM 163 C ARG A 11 -11.694 7.910 0.948 1.00 0.00 C ATOM 164 O ARG A 11 -12.498 7.912 1.882 1.00 0.00 O ATOM 165 CB ARG A 11 -13.304 7.834 -0.985 1.00 0.00 C ATOM 166 CG ARG A 11 -14.543 7.688 -0.111 1.00 0.00 C ATOM 167 CD ARG A 11 -15.812 7.633 -0.946 1.00 0.00 C ATOM 168 NE ARG A 11 -16.976 7.236 -0.153 1.00 0.00 N ATOM 169 CZ ARG A 11 -18.207 7.091 -0.650 1.00 0.00 C ATOM 170 NH1 ARG A 11 -18.446 7.308 -1.941 1.00 0.00 N ATOM 171 NH2 ARG A 11 -19.203 6.725 0.149 1.00 0.00 N ATOM 0 H ARG A 11 -13.109 5.504 0.140 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.209 7.393 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.132 8.893 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.494 7.361 -1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.461 6.781 0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.600 8.526 0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.994 8.611 -1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.675 6.928 -1.766 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.838 7.059 0.842 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.685 7.588 -2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -19.390 7.195 -2.311 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.027 6.556 1.139 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -20.144 6.613 -0.228 1.00 0.00 H new ATOM 185 N PHE A 12 -10.496 8.485 1.019 1.00 0.00 N ATOM 186 CA PHE A 12 -10.045 9.175 2.225 1.00 0.00 C ATOM 187 C PHE A 12 -10.426 10.655 2.158 1.00 0.00 C ATOM 188 O PHE A 12 -11.071 11.094 1.202 1.00 0.00 O ATOM 189 CB PHE A 12 -8.523 9.042 2.399 1.00 0.00 C ATOM 190 CG PHE A 12 -7.996 7.625 2.472 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.259 6.701 1.467 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.208 7.227 3.543 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.752 5.415 1.534 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.694 5.943 3.611 1.00 0.00 C ATOM 195 CZ PHE A 12 -6.967 5.035 2.606 1.00 0.00 C ATOM 0 H PHE A 12 -9.820 8.487 0.255 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.534 8.712 3.082 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.034 9.550 1.568 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.232 9.567 3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.867 6.991 0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.993 7.929 4.335 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.970 4.708 0.748 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.080 5.651 4.450 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.569 4.033 2.658 1.00 0.00 H new ATOM 205 N MET A 13 -10.027 11.420 3.173 1.00 0.00 N ATOM 206 CA MET A 13 -10.330 12.850 3.223 1.00 0.00 C ATOM 207 C MET A 13 -9.194 13.689 2.628 1.00 0.00 C ATOM 208 O MET A 13 -9.444 14.729 2.016 1.00 0.00 O ATOM 209 CB MET A 13 -10.605 13.284 4.664 1.00 0.00 C ATOM 210 CG MET A 13 -12.011 12.950 5.139 1.00 0.00 C ATOM 211 SD MET A 13 -12.152 12.927 6.936 1.00 0.00 S ATOM 212 CE MET A 13 -13.627 11.933 7.148 1.00 0.00 C ATOM 0 H MET A 13 -9.494 11.074 3.971 1.00 0.00 H new ATOM 0 HA MET A 13 -11.222 13.020 2.620 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.883 12.803 5.324 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.447 14.359 4.748 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.710 13.681 4.733 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.302 11.977 4.743 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.845 11.828 8.211 1.00 0.00 H new ATOM 0 HE2 MET A 13 -14.467 12.418 6.651 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.467 10.947 6.711 1.00 0.00 H new ATOM 222 N ARG A 14 -7.950 13.238 2.812 1.00 0.00 N ATOM 223 CA ARG A 14 -6.783 13.957 2.294 1.00 0.00 C ATOM 224 C ARG A 14 -5.806 13.010 1.603 1.00 0.00 C ATOM 225 O ARG A 14 -5.853 11.799 1.812 1.00 0.00 O ATOM 226 CB ARG A 14 -6.065 14.689 3.431 1.00 0.00 C ATOM 227 CG ARG A 14 -6.902 15.772 4.092 1.00 0.00 C ATOM 228 CD ARG A 14 -6.333 16.162 5.447 1.00 0.00 C ATOM 229 NE ARG A 14 -5.226 17.112 5.329 1.00 0.00 N ATOM 230 CZ ARG A 14 -4.470 17.509 6.355 1.00 0.00 C ATOM 231 NH1 ARG A 14 -4.697 17.047 7.583 1.00 0.00 N ATOM 232 NH2 ARG A 14 -3.482 18.374 6.152 1.00 0.00 N ATOM 0 H ARG A 14 -7.725 12.380 3.315 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.140 14.679 1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.767 13.962 4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.151 15.137 3.041 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.941 16.649 3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.926 15.419 4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.122 16.600 6.058 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.988 15.267 5.965 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.019 17.494 4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.454 16.383 7.746 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.114 17.357 8.360 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.303 18.733 5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.903 18.679 6.934 1.00 0.00 H new ATOM 246 N SER A 15 -4.912 13.572 0.788 1.00 0.00 N ATOM 247 CA SER A 15 -3.911 12.782 0.075 1.00 0.00 C ATOM 248 C SER A 15 -2.963 12.091 1.055 1.00 0.00 C ATOM 249 O SER A 15 -2.637 10.914 0.888 1.00 0.00 O ATOM 250 CB SER A 15 -3.115 13.672 -0.885 1.00 0.00 C ATOM 251 OG SER A 15 -2.526 14.767 -0.204 1.00 0.00 O ATOM 0 H SER A 15 -4.862 14.574 0.606 1.00 0.00 H new ATOM 0 HA SER A 15 -4.431 12.016 -0.500 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.337 13.082 -1.371 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.773 14.042 -1.672 1.00 0.00 H new ATOM 0 HG SER A 15 -2.023 15.316 -0.841 1.00 0.00 H new ATOM 257 N ASP A 16 -2.534 12.829 2.083 1.00 0.00 N ATOM 258 CA ASP A 16 -1.632 12.287 3.102 1.00 0.00 C ATOM 259 C ASP A 16 -2.301 11.149 3.874 1.00 0.00 C ATOM 260 O ASP A 16 -1.631 10.207 4.303 1.00 0.00 O ATOM 261 CB ASP A 16 -1.172 13.383 4.072 1.00 0.00 C ATOM 262 CG ASP A 16 -2.293 14.322 4.489 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.566 15.290 3.747 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.897 14.090 5.556 1.00 0.00 O ATOM 0 H ASP A 16 -2.797 13.803 2.231 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.756 11.891 2.589 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.747 12.917 4.961 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.376 13.963 3.604 1.00 0.00 H new ATOM 269 N HIS A 17 -3.628 11.232 4.032 1.00 0.00 N ATOM 270 CA HIS A 17 -4.389 10.195 4.732 1.00 0.00 C ATOM 271 C HIS A 17 -4.137 8.827 4.097 1.00 0.00 C ATOM 272 O HIS A 17 -4.164 7.801 4.780 1.00 0.00 O ATOM 273 CB HIS A 17 -5.888 10.520 4.708 1.00 0.00 C ATOM 274 CG HIS A 17 -6.287 11.599 5.669 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.601 11.901 5.960 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.537 12.455 6.405 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.641 12.895 6.830 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.403 13.247 7.116 1.00 0.00 N ATOM 0 H HIS A 17 -4.194 12.006 3.684 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.055 10.166 5.769 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.169 10.822 3.699 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.451 9.615 4.938 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.458 12.505 6.428 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.535 13.343 7.237 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.133 13.989 7.762 1.00 0.00 H new ATOM 287 N LEU A 18 -3.869 8.827 2.787 1.00 0.00 N ATOM 288 CA LEU A 18 -3.586 7.599 2.057 1.00 0.00 C ATOM 289 C LEU A 18 -2.110 7.287 2.117 1.00 0.00 C ATOM 290 O LEU A 18 -1.729 6.182 2.442 1.00 0.00 O ATOM 291 CB LEU A 18 -3.966 7.727 0.592 1.00 0.00 C ATOM 292 CG LEU A 18 -5.442 7.926 0.301 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.863 9.346 0.632 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.714 7.613 -1.154 1.00 0.00 C ATOM 0 H LEU A 18 -3.843 9.670 2.214 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.172 6.807 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.416 8.567 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.631 6.830 0.071 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.025 7.250 0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.924 9.470 0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.681 9.542 1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.286 10.047 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.774 7.755 -1.365 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.126 8.279 -1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.439 6.579 -1.361 1.00 0.00 H new ATOM 306 N SER A 19 -1.288 8.274 1.766 1.00 0.00 N ATOM 307 CA SER A 19 0.166 8.111 1.750 1.00 0.00 C ATOM 308 C SER A 19 0.663 7.236 2.908 1.00 0.00 C ATOM 309 O SER A 19 1.526 6.377 2.714 1.00 0.00 O ATOM 310 CB SER A 19 0.855 9.481 1.778 1.00 0.00 C ATOM 311 OG SER A 19 2.253 9.353 1.986 1.00 0.00 O ATOM 0 H SER A 19 -1.606 9.202 1.487 1.00 0.00 H new ATOM 0 HA SER A 19 0.426 7.598 0.824 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.672 10.002 0.838 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.422 10.092 2.570 1.00 0.00 H new ATOM 0 HG SER A 19 2.665 10.242 1.997 1.00 0.00 H new ATOM 317 N LYS A 20 0.104 7.444 4.100 1.00 0.00 N ATOM 318 CA LYS A 20 0.483 6.658 5.275 1.00 0.00 C ATOM 319 C LYS A 20 -0.191 5.282 5.255 1.00 0.00 C ATOM 320 O LYS A 20 0.381 4.297 5.724 1.00 0.00 O ATOM 321 CB LYS A 20 0.101 7.402 6.558 1.00 0.00 C ATOM 322 CG LYS A 20 1.185 8.336 7.072 1.00 0.00 C ATOM 323 CD LYS A 20 1.221 8.367 8.593 1.00 0.00 C ATOM 324 CE LYS A 20 2.339 9.259 9.109 1.00 0.00 C ATOM 325 NZ LYS A 20 2.325 9.369 10.595 1.00 0.00 N ATOM 0 H LYS A 20 -0.612 8.149 4.278 1.00 0.00 H new ATOM 0 HA LYS A 20 1.563 6.516 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.806 7.979 6.376 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.135 6.673 7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.154 8.014 6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.010 9.342 6.691 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.264 8.725 8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.357 7.355 8.975 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.300 8.860 8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.242 10.252 8.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.103 9.986 10.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.418 9.773 10.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.444 8.425 11.014 1.00 0.00 H new ATOM 339 N HIS A 21 -1.408 5.227 4.708 1.00 0.00 N ATOM 340 CA HIS A 21 -2.172 3.983 4.620 1.00 0.00 C ATOM 341 C HIS A 21 -1.738 3.129 3.422 1.00 0.00 C ATOM 342 O HIS A 21 -1.711 1.913 3.520 1.00 0.00 O ATOM 343 CB HIS A 21 -3.679 4.297 4.542 1.00 0.00 C ATOM 344 CG HIS A 21 -4.517 3.272 3.818 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.630 2.666 4.360 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.410 2.785 2.554 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.154 1.853 3.428 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.452 1.891 2.310 1.00 0.00 N ATOM 0 H HIS A 21 -1.887 6.038 4.317 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.971 3.402 5.520 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.063 4.405 5.556 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.807 5.260 4.048 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.992 2.810 5.303 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.637 3.049 1.847 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -7.036 1.247 3.574 1.00 0.00 H new ATOM 356 N ILE A 22 -1.428 3.761 2.288 1.00 0.00 N ATOM 357 CA ILE A 22 -1.035 3.023 1.085 1.00 0.00 C ATOM 358 C ILE A 22 0.259 2.251 1.270 1.00 0.00 C ATOM 359 O ILE A 22 0.330 1.082 0.922 1.00 0.00 O ATOM 360 CB ILE A 22 -0.909 3.927 -0.163 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.235 5.250 0.179 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.275 4.176 -0.787 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.092 5.448 -0.519 1.00 0.00 C ATOM 0 H ILE A 22 -1.441 4.775 2.177 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.847 2.315 0.919 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.284 3.406 -0.888 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.903 6.069 -0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.081 5.303 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.164 4.814 -1.664 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.718 3.225 -1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.923 4.667 -0.061 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.515 6.410 -0.230 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.776 4.649 -0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.942 5.428 -1.598 1.00 0.00 H new ATOM 375 N THR A 23 1.281 2.902 1.802 1.00 0.00 N ATOM 376 CA THR A 23 2.576 2.248 2.013 1.00 0.00 C ATOM 377 C THR A 23 2.426 0.870 2.672 1.00 0.00 C ATOM 378 O THR A 23 3.229 -0.027 2.422 1.00 0.00 O ATOM 379 CB THR A 23 3.500 3.142 2.848 1.00 0.00 C ATOM 380 OG1 THR A 23 3.679 4.400 2.219 1.00 0.00 O ATOM 381 CG2 THR A 23 4.872 2.544 3.077 1.00 0.00 C ATOM 0 H THR A 23 1.246 3.878 2.096 1.00 0.00 H new ATOM 0 HA THR A 23 3.023 2.093 1.031 1.00 0.00 H new ATOM 0 HB THR A 23 3.005 3.247 3.813 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.931 4.990 2.449 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.473 3.230 3.675 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.772 1.595 3.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.360 2.376 2.117 1.00 0.00 H new ATOM 389 N LEU A 24 1.391 0.701 3.493 1.00 0.00 N ATOM 390 CA LEU A 24 1.129 -0.578 4.161 1.00 0.00 C ATOM 391 C LEU A 24 -0.002 -1.326 3.455 1.00 0.00 C ATOM 392 O LEU A 24 0.059 -2.545 3.293 1.00 0.00 O ATOM 393 CB LEU A 24 0.741 -0.348 5.620 1.00 0.00 C ATOM 394 CG LEU A 24 -0.459 0.574 5.787 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.741 -0.213 6.017 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.225 1.579 6.905 1.00 0.00 C ATOM 0 H LEU A 24 0.717 1.434 3.714 1.00 0.00 H new ATOM 0 HA LEU A 24 2.040 -1.174 4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.520 -1.308 6.085 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.593 0.076 6.153 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.578 1.128 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.576 0.478 6.132 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.925 -0.866 5.164 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.641 -0.815 6.920 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.098 2.225 7.002 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.060 1.048 7.843 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.651 2.185 6.672 1.00 0.00 H new ATOM 408 N HIS A 25 -1.036 -0.582 3.044 1.00 0.00 N ATOM 409 CA HIS A 25 -2.183 -1.171 2.359 1.00 0.00 C ATOM 410 C HIS A 25 -1.775 -1.711 0.993 1.00 0.00 C ATOM 411 O HIS A 25 -2.342 -2.698 0.522 1.00 0.00 O ATOM 412 CB HIS A 25 -3.349 -0.162 2.254 1.00 0.00 C ATOM 413 CG HIS A 25 -3.910 0.021 0.878 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.794 1.067 0.016 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.729 -0.894 0.259 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.538 0.800 -1.119 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.082 -0.388 -0.927 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.098 0.428 3.176 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.541 -2.012 2.952 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.151 -0.488 2.916 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.006 0.805 2.621 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.033 -1.850 0.659 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.651 1.434 -1.986 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.692 -0.858 -1.596 1.00 0.00 H new ATOM 425 N GLU A 26 -0.763 -1.093 0.376 1.00 0.00 N ATOM 426 CA GLU A 26 -0.273 -1.568 -0.908 1.00 0.00 C ATOM 427 C GLU A 26 0.389 -2.935 -0.727 1.00 0.00 C ATOM 428 O GLU A 26 0.530 -3.695 -1.686 1.00 0.00 O ATOM 429 CB GLU A 26 0.708 -0.565 -1.532 1.00 0.00 C ATOM 430 CG GLU A 26 2.046 -0.475 -0.813 1.00 0.00 C ATOM 431 CD GLU A 26 2.839 0.765 -1.189 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.246 1.866 -1.231 1.00 0.00 O ATOM 433 OE2 GLU A 26 4.056 0.637 -1.438 1.00 0.00 O ATOM 0 H GLU A 26 -0.277 -0.275 0.744 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.117 -1.667 -1.591 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.884 -0.844 -2.571 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.245 0.422 -1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.875 -0.478 0.263 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.637 -1.361 -1.044 1.00 0.00 H new