USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 10 CYS SG : rot 134:sc= 1.85 USER MOD Set 1.2: A 13 CYS SG : rot -42:sc= 1.3 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.138 K(o=2.4,f=-3.3) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.617 K(o=2.4,f=-3.5) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.781 -1.854 -1.797 1.00 0.00 N ATOM 69 CA TYR A 8 -5.387 -2.258 -2.047 1.00 0.00 C ATOM 70 C TYR A 8 -4.764 -2.892 -0.798 1.00 0.00 C ATOM 71 O TYR A 8 -5.109 -2.506 0.318 1.00 0.00 O ATOM 72 CB TYR A 8 -4.582 -1.034 -2.515 1.00 0.00 C ATOM 73 CG TYR A 8 -5.105 -0.405 -3.794 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.197 0.485 -3.746 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.528 -0.739 -5.036 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.726 1.025 -4.932 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.048 -0.190 -6.225 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.149 0.691 -6.178 1.00 0.00 C ATOM 79 OH TYR A 8 -6.651 1.211 -7.333 1.00 0.00 O ATOM 0 HA TYR A 8 -5.368 -3.015 -2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.588 -0.284 -1.724 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.544 -1.330 -2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.630 0.754 -2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.687 -1.416 -5.076 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.573 1.694 -4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.602 -0.444 -7.175 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.133 0.876 -8.095 1.00 0.00 H new ATOM 89 N VAL A 9 -3.848 -3.856 -0.952 1.00 0.00 N ATOM 90 CA VAL A 9 -3.215 -4.571 0.170 1.00 0.00 C ATOM 91 C VAL A 9 -1.695 -4.658 -0.007 1.00 0.00 C ATOM 92 O VAL A 9 -1.201 -4.921 -1.105 1.00 0.00 O ATOM 93 CB VAL A 9 -3.821 -5.978 0.367 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.270 -6.632 1.638 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.349 -5.958 0.511 1.00 0.00 C ATOM 0 H VAL A 9 -3.520 -4.167 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.419 -3.991 1.070 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.547 -6.537 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.710 -7.622 1.758 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.187 -6.723 1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.521 -6.017 2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.715 -6.976 0.647 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.625 -5.355 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.794 -5.529 -0.387 1.00 0.00 H new ATOM 105 N CYS A 10 -0.962 -4.470 1.094 1.00 0.00 N ATOM 106 CA CYS A 10 0.491 -4.578 1.175 1.00 0.00 C ATOM 107 C CYS A 10 0.980 -5.996 0.840 1.00 0.00 C ATOM 108 O CYS A 10 0.606 -6.973 1.490 1.00 0.00 O ATOM 109 CB CYS A 10 0.891 -4.120 2.582 1.00 0.00 C ATOM 110 SG CYS A 10 2.697 -4.004 2.762 1.00 0.00 S ATOM 0 H CYS A 10 -1.386 -4.228 1.989 1.00 0.00 H new ATOM 0 HA CYS A 10 0.972 -3.943 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.441 -3.149 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.496 -4.819 3.319 1.00 0.00 H new ATOM 0 HG CYS A 10 3.004 -2.881 3.341 1.00 0.00 H new ATOM 115 N ALA A 11 1.864 -6.106 -0.152 1.00 0.00 N ATOM 116 CA ALA A 11 2.488 -7.370 -0.542 1.00 0.00 C ATOM 117 C ALA A 11 3.524 -7.877 0.490 1.00 0.00 C ATOM 118 O ALA A 11 4.038 -8.991 0.350 1.00 0.00 O ATOM 119 CB ALA A 11 3.096 -7.188 -1.938 1.00 0.00 C ATOM 0 H ALA A 11 2.170 -5.311 -0.713 1.00 0.00 H new ATOM 0 HA ALA A 11 1.727 -8.150 -0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.569 -8.118 -2.253 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.310 -6.923 -2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.842 -6.394 -1.909 1.00 0.00 H new ATOM 125 N LEU A 12 3.838 -7.071 1.514 1.00 0.00 N ATOM 126 CA LEU A 12 4.877 -7.336 2.509 1.00 0.00 C ATOM 127 C LEU A 12 4.276 -7.734 3.870 1.00 0.00 C ATOM 128 O LEU A 12 4.640 -8.777 4.418 1.00 0.00 O ATOM 129 CB LEU A 12 5.796 -6.109 2.651 1.00 0.00 C ATOM 130 CG LEU A 12 6.510 -5.617 1.373 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.657 -4.744 0.440 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.670 -4.729 1.807 1.00 0.00 C ATOM 0 H LEU A 12 3.356 -6.186 1.674 1.00 0.00 H new ATOM 0 HA LEU A 12 5.469 -8.182 2.161 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.202 -5.285 3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.557 -6.340 3.397 1.00 0.00 H new ATOM 0 HG LEU A 12 6.788 -6.518 0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.250 -4.451 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.785 -5.309 0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.330 -3.852 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.198 -4.363 0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.287 -3.883 2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.356 -5.305 2.428 1.00 0.00 H new ATOM 144 N CYS A 13 3.351 -6.914 4.390 1.00 0.00 N ATOM 145 CA CYS A 13 2.674 -7.121 5.691 1.00 0.00 C ATOM 146 C CYS A 13 1.157 -7.455 5.632 1.00 0.00 C ATOM 147 O CYS A 13 0.534 -7.666 6.677 1.00 0.00 O ATOM 148 CB CYS A 13 3.015 -5.991 6.675 1.00 0.00 C ATOM 149 SG CYS A 13 2.212 -4.419 6.262 1.00 0.00 S ATOM 0 H CYS A 13 3.042 -6.068 3.912 1.00 0.00 H new ATOM 0 HA CYS A 13 3.092 -8.050 6.079 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.717 -6.291 7.680 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.095 -5.846 6.692 1.00 0.00 H new ATOM 0 HG CYS A 13 2.269 -4.227 4.978 1.00 0.00 H new ATOM 154 N LEU A 14 0.567 -7.556 4.432 1.00 0.00 N ATOM 155 CA LEU A 14 -0.833 -7.952 4.182 1.00 0.00 C ATOM 156 C LEU A 14 -1.898 -7.028 4.826 1.00 0.00 C ATOM 157 O LEU A 14 -3.047 -7.424 5.047 1.00 0.00 O ATOM 158 CB LEU A 14 -1.036 -9.470 4.431 1.00 0.00 C ATOM 159 CG LEU A 14 -0.428 -10.453 3.405 1.00 0.00 C ATOM 160 CD1 LEU A 14 -1.047 -10.300 2.013 1.00 0.00 C ATOM 161 CD2 LEU A 14 1.095 -10.377 3.266 1.00 0.00 C ATOM 0 H LEU A 14 1.072 -7.356 3.569 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.019 -7.790 3.120 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.621 -9.708 5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.108 -9.661 4.484 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.673 -11.430 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.586 -11.013 1.329 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.119 -10.492 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.878 -9.287 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.429 -11.103 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.382 -9.375 2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.560 -10.599 4.227 1.00 0.00 H new ATOM 173 N LYS A 15 -1.533 -5.766 5.085 1.00 0.00 N ATOM 174 CA LYS A 15 -2.406 -4.682 5.574 1.00 0.00 C ATOM 175 C LYS A 15 -3.178 -4.000 4.436 1.00 0.00 C ATOM 176 O LYS A 15 -2.604 -3.755 3.374 1.00 0.00 O ATOM 177 CB LYS A 15 -1.511 -3.677 6.299 1.00 0.00 C ATOM 178 CG LYS A 15 -2.301 -2.558 7.004 1.00 0.00 C ATOM 179 CD LYS A 15 -1.432 -1.703 7.940 1.00 0.00 C ATOM 180 CE LYS A 15 -0.974 -2.495 9.174 1.00 0.00 C ATOM 181 NZ LYS A 15 -0.287 -1.628 10.167 1.00 0.00 N ATOM 0 H LYS A 15 -0.571 -5.453 4.953 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.161 -5.093 6.244 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.906 -4.205 7.036 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.822 -3.230 5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.756 -1.914 6.252 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.114 -3.002 7.578 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.560 -1.341 7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.995 -0.826 8.259 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.837 -2.969 9.642 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.301 -3.294 8.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.006 -2.201 10.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.551 -1.195 9.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.937 -0.880 10.484 1.00 0.00 H new ATOM 195 N LYS A 16 -4.456 -3.666 4.659 1.00 0.00 N ATOM 196 CA LYS A 16 -5.366 -3.081 3.653 1.00 0.00 C ATOM 197 C LYS A 16 -5.441 -1.545 3.707 1.00 0.00 C ATOM 198 O LYS A 16 -5.340 -0.945 4.779 1.00 0.00 O ATOM 199 CB LYS A 16 -6.743 -3.757 3.769 1.00 0.00 C ATOM 200 CG LYS A 16 -7.660 -3.448 2.574 1.00 0.00 C ATOM 201 CD LYS A 16 -8.911 -4.331 2.597 1.00 0.00 C ATOM 202 CE LYS A 16 -9.704 -4.147 1.299 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.943 -4.968 1.293 1.00 0.00 N ATOM 0 H LYS A 16 -4.902 -3.797 5.567 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.956 -3.284 2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.608 -4.836 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.228 -3.428 4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.952 -2.398 2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.116 -3.607 1.643 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.626 -5.377 2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.534 -4.072 3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.963 -3.095 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.080 -4.423 0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.454 -4.818 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.694 -5.973 1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.549 -4.687 2.090 1.00 0.00 H new ATOM 217 N PHE A 17 -5.650 -0.930 2.542 1.00 0.00 N ATOM 218 CA PHE A 17 -5.647 0.515 2.283 1.00 0.00 C ATOM 219 C PHE A 17 -6.746 0.934 1.291 1.00 0.00 C ATOM 220 O PHE A 17 -7.162 0.160 0.424 1.00 0.00 O ATOM 221 CB PHE A 17 -4.270 0.933 1.741 1.00 0.00 C ATOM 222 CG PHE A 17 -3.150 0.761 2.745 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.907 1.768 3.699 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.395 -0.427 2.771 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.929 1.577 4.691 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.417 -0.616 3.761 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.196 0.379 4.727 1.00 0.00 C ATOM 0 H PHE A 17 -5.839 -1.464 1.694 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.853 1.021 3.226 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.044 0.344 0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.312 1.977 1.430 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.472 2.688 3.669 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.568 -1.193 2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.742 2.349 5.423 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.835 -1.526 3.779 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.459 0.223 5.501 1.00 0.00 H new ATOM 237 N VAL A 18 -7.184 2.194 1.400 1.00 0.00 N ATOM 238 CA VAL A 18 -8.252 2.793 0.574 1.00 0.00 C ATOM 239 C VAL A 18 -7.843 2.999 -0.895 1.00 0.00 C ATOM 240 O VAL A 18 -8.648 2.756 -1.795 1.00 0.00 O ATOM 241 CB VAL A 18 -8.742 4.105 1.232 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.663 5.194 1.348 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.954 4.702 0.514 1.00 0.00 C ATOM 0 H VAL A 18 -6.798 2.847 2.082 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.079 2.084 0.537 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.020 3.797 2.240 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.089 6.080 1.820 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.835 4.823 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.298 5.452 0.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.258 5.621 1.015 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.692 4.923 -0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.777 3.988 0.535 1.00 0.00 H new ATOM 253 N SER A 19 -6.586 3.388 -1.136 1.00 0.00 N ATOM 254 CA SER A 19 -6.040 3.724 -2.462 1.00 0.00 C ATOM 255 C SER A 19 -4.571 3.305 -2.582 1.00 0.00 C ATOM 256 O SER A 19 -3.857 3.219 -1.578 1.00 0.00 O ATOM 257 CB SER A 19 -6.149 5.230 -2.748 1.00 0.00 C ATOM 258 OG SER A 19 -7.483 5.698 -2.630 1.00 0.00 O ATOM 0 H SER A 19 -5.896 3.482 -0.391 1.00 0.00 H new ATOM 0 HA SER A 19 -6.634 3.175 -3.192 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.510 5.778 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.780 5.436 -3.753 1.00 0.00 H new ATOM 0 HG SER A 19 -7.510 6.659 -2.818 1.00 0.00 H new ATOM 264 N SER A 20 -4.094 3.114 -3.814 1.00 0.00 N ATOM 265 CA SER A 20 -2.705 2.735 -4.120 1.00 0.00 C ATOM 266 C SER A 20 -1.672 3.711 -3.545 1.00 0.00 C ATOM 267 O SER A 20 -0.649 3.278 -3.025 1.00 0.00 O ATOM 268 CB SER A 20 -2.525 2.623 -5.638 1.00 0.00 C ATOM 269 OG SER A 20 -2.906 3.832 -6.279 1.00 0.00 O ATOM 0 H SER A 20 -4.672 3.220 -4.648 1.00 0.00 H new ATOM 0 HA SER A 20 -2.526 1.772 -3.642 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.485 2.395 -5.870 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.126 1.798 -6.021 1.00 0.00 H new ATOM 0 HG SER A 20 -2.783 3.742 -7.247 1.00 0.00 H new ATOM 275 N ILE A 21 -1.956 5.019 -3.548 1.00 0.00 N ATOM 276 CA ILE A 21 -1.086 6.059 -2.971 1.00 0.00 C ATOM 277 C ILE A 21 -0.845 5.840 -1.470 1.00 0.00 C ATOM 278 O ILE A 21 0.297 5.912 -1.009 1.00 0.00 O ATOM 279 CB ILE A 21 -1.693 7.457 -3.238 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.800 7.791 -4.745 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.916 8.558 -2.492 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.477 7.787 -5.528 1.00 0.00 C ATOM 0 H ILE A 21 -2.811 5.394 -3.958 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.113 5.994 -3.458 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.710 7.424 -2.848 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.477 7.074 -5.209 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.258 8.775 -4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.368 9.528 -2.701 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.951 8.365 -1.420 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.121 8.562 -2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.671 8.034 -6.572 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.201 8.526 -5.101 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.021 6.799 -5.468 1.00 0.00 H new ATOM 294 N ARG A 22 -1.903 5.530 -0.707 1.00 0.00 N ATOM 295 CA ARG A 22 -1.813 5.314 0.749 1.00 0.00 C ATOM 296 C ARG A 22 -1.013 4.050 1.070 1.00 0.00 C ATOM 297 O ARG A 22 -0.225 4.052 2.015 1.00 0.00 O ATOM 298 CB ARG A 22 -3.216 5.277 1.388 1.00 0.00 C ATOM 299 CG ARG A 22 -3.855 6.664 1.599 1.00 0.00 C ATOM 300 CD ARG A 22 -4.286 7.381 0.313 1.00 0.00 C ATOM 301 NE ARG A 22 -5.040 8.617 0.606 1.00 0.00 N ATOM 302 CZ ARG A 22 -4.552 9.819 0.866 1.00 0.00 C ATOM 303 NH1 ARG A 22 -3.271 10.059 0.921 1.00 0.00 N ATOM 304 NH2 ARG A 22 -5.357 10.820 1.085 1.00 0.00 N ATOM 0 H ARG A 22 -2.846 5.421 -1.079 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.276 6.157 1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.874 4.679 0.757 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.150 4.770 2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.726 6.552 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.145 7.298 2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.405 7.624 -0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.902 6.712 -0.288 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.057 8.534 0.608 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.603 9.305 0.760 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.937 11.001 1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.367 10.678 1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.977 11.745 1.285 1.00 0.00 H new ATOM 318 N LEU A 23 -1.136 3.015 0.233 1.00 0.00 N ATOM 319 CA LEU A 23 -0.307 1.816 0.306 1.00 0.00 C ATOM 320 C LEU A 23 1.163 2.119 -0.039 1.00 0.00 C ATOM 321 O LEU A 23 2.051 1.742 0.724 1.00 0.00 O ATOM 322 CB LEU A 23 -0.928 0.732 -0.597 1.00 0.00 C ATOM 323 CG LEU A 23 -0.006 -0.473 -0.838 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.420 -1.169 0.453 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.703 -1.500 -1.728 1.00 0.00 C ATOM 0 H LEU A 23 -1.822 2.990 -0.521 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.288 1.441 1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.857 0.383 -0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.188 1.177 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 23 0.888 -0.078 -1.320 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.070 -2.011 0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.958 -0.464 1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.463 -1.530 0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.040 -2.349 -1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.617 -1.842 -1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.950 -1.043 -2.686 1.00 0.00 H new ATOM 337 N ARG A 24 1.449 2.827 -1.140 1.00 0.00 N ATOM 338 CA ARG A 24 2.829 3.146 -1.559 1.00 0.00 C ATOM 339 C ARG A 24 3.587 3.871 -0.458 1.00 0.00 C ATOM 340 O ARG A 24 4.643 3.414 -0.026 1.00 0.00 O ATOM 341 CB ARG A 24 2.817 4.016 -2.823 1.00 0.00 C ATOM 342 CG ARG A 24 2.508 3.189 -4.078 1.00 0.00 C ATOM 343 CD ARG A 24 2.365 4.099 -5.304 1.00 0.00 C ATOM 344 NE ARG A 24 3.648 4.706 -5.721 1.00 0.00 N ATOM 345 CZ ARG A 24 4.672 4.106 -6.308 1.00 0.00 C ATOM 346 NH1 ARG A 24 4.675 2.842 -6.619 1.00 0.00 N ATOM 347 NH2 ARG A 24 5.754 4.764 -6.602 1.00 0.00 N ATOM 0 H ARG A 24 0.734 3.196 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 24 3.334 2.203 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.073 4.805 -2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.785 4.504 -2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.304 2.464 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.588 2.623 -3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.955 3.522 -6.133 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.649 4.890 -5.082 1.00 0.00 H new ATOM 0 HE ARG A 24 3.756 5.703 -5.535 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.861 2.264 -6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.491 2.430 -7.071 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.823 5.757 -6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.534 4.287 -7.054 1.00 0.00 H new ATOM 361 N SER A 25 3.001 4.954 0.042 1.00 0.00 N ATOM 362 CA SER A 25 3.554 5.743 1.147 1.00 0.00 C ATOM 363 C SER A 25 3.733 4.930 2.440 1.00 0.00 C ATOM 364 O SER A 25 4.749 5.101 3.115 1.00 0.00 O ATOM 365 CB SER A 25 2.651 6.954 1.383 1.00 0.00 C ATOM 366 OG SER A 25 2.830 7.893 0.333 1.00 0.00 O ATOM 0 H SER A 25 2.116 5.317 -0.311 1.00 0.00 H new ATOM 0 HA SER A 25 4.555 6.066 0.863 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.608 6.639 1.429 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.888 7.416 2.342 1.00 0.00 H new ATOM 0 HG SER A 25 2.249 8.668 0.485 1.00 0.00 H new ATOM 372 N HIS A 26 2.836 3.985 2.757 1.00 0.00 N ATOM 373 CA HIS A 26 3.049 3.022 3.849 1.00 0.00 C ATOM 374 C HIS A 26 4.320 2.187 3.634 1.00 0.00 C ATOM 375 O HIS A 26 5.115 2.040 4.563 1.00 0.00 O ATOM 376 CB HIS A 26 1.814 2.117 4.021 1.00 0.00 C ATOM 377 CG HIS A 26 2.113 0.782 4.667 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.133 0.520 6.016 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.456 -0.383 4.027 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.461 -0.767 6.194 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.668 -1.380 5.002 1.00 0.00 N ATOM 0 H HIS A 26 1.949 3.866 2.268 1.00 0.00 H new ATOM 0 HA HIS A 26 3.191 3.591 4.768 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.073 2.642 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.365 1.943 3.043 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.932 1.192 6.757 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.548 -0.514 2.959 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.549 -1.250 7.156 1.00 0.00 H new ATOM 389 N ILE A 27 4.558 1.666 2.422 1.00 0.00 N ATOM 390 CA ILE A 27 5.756 0.864 2.140 1.00 0.00 C ATOM 391 C ILE A 27 7.022 1.704 2.351 1.00 0.00 C ATOM 392 O ILE A 27 7.968 1.226 2.974 1.00 0.00 O ATOM 393 CB ILE A 27 5.720 0.224 0.731 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.470 -0.651 0.486 1.00 0.00 C ATOM 395 CG2 ILE A 27 6.965 -0.653 0.523 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.280 -0.991 -0.998 1.00 0.00 C ATOM 0 H ILE A 27 3.937 1.786 1.622 1.00 0.00 H new ATOM 0 HA ILE A 27 5.772 0.035 2.848 1.00 0.00 H new ATOM 0 HB ILE A 27 5.692 1.053 0.024 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.557 -1.574 1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.586 -0.129 0.853 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.933 -1.100 -0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.862 -0.040 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.984 -1.441 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.389 -1.607 -1.119 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.165 -0.071 -1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.151 -1.537 -1.360 1.00 0.00 H new ATOM 408 N ARG A 28 7.043 2.969 1.910 1.00 0.00 N ATOM 409 CA ARG A 28 8.211 3.850 2.102 1.00 0.00 C ATOM 410 C ARG A 28 8.486 4.155 3.577 1.00 0.00 C ATOM 411 O ARG A 28 9.636 4.117 4.007 1.00 0.00 O ATOM 412 CB ARG A 28 8.052 5.172 1.337 1.00 0.00 C ATOM 413 CG ARG A 28 7.672 5.060 -0.149 1.00 0.00 C ATOM 414 CD ARG A 28 8.501 4.071 -0.977 1.00 0.00 C ATOM 415 NE ARG A 28 9.951 4.354 -0.935 1.00 0.00 N ATOM 416 CZ ARG A 28 10.616 5.285 -1.597 1.00 0.00 C ATOM 417 NH1 ARG A 28 10.039 6.206 -2.306 1.00 0.00 N ATOM 418 NH2 ARG A 28 11.916 5.278 -1.583 1.00 0.00 N ATOM 0 H ARG A 28 6.266 3.409 1.417 1.00 0.00 H new ATOM 0 HA ARG A 28 9.063 3.299 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.291 5.769 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.989 5.724 1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.623 4.771 -0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.760 6.047 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.323 3.060 -0.610 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.161 4.098 -2.012 1.00 0.00 H new ATOM 0 HE ARG A 28 10.506 3.758 -0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.022 6.236 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.603 6.900 -2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.417 4.557 -1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.435 5.993 -2.092 1.00 0.00 H new ATOM 432 N GLU A 29 7.440 4.431 4.356 1.00 0.00 N ATOM 433 CA GLU A 29 7.556 4.819 5.768 1.00 0.00 C ATOM 434 C GLU A 29 7.828 3.634 6.712 1.00 0.00 C ATOM 435 O GLU A 29 8.535 3.799 7.709 1.00 0.00 O ATOM 436 CB GLU A 29 6.275 5.547 6.209 1.00 0.00 C ATOM 437 CG GLU A 29 6.106 6.943 5.588 1.00 0.00 C ATOM 438 CD GLU A 29 7.133 7.950 6.142 1.00 0.00 C ATOM 439 OE1 GLU A 29 6.896 8.526 7.232 1.00 0.00 O ATOM 440 OE2 GLU A 29 8.181 8.179 5.491 1.00 0.00 O ATOM 0 H GLU A 29 6.476 4.392 4.024 1.00 0.00 H new ATOM 0 HA GLU A 29 8.421 5.479 5.840 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.412 4.936 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.278 5.641 7.295 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.214 6.874 4.506 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.098 7.308 5.785 1.00 0.00 H new ATOM 447 N VAL A 30 7.277 2.450 6.413 1.00 0.00 N ATOM 448 CA VAL A 30 7.268 1.289 7.329 1.00 0.00 C ATOM 449 C VAL A 30 8.214 0.169 6.889 1.00 0.00 C ATOM 450 O VAL A 30 8.810 -0.495 7.741 1.00 0.00 O ATOM 451 CB VAL A 30 5.825 0.766 7.525 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.741 -0.349 8.576 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.886 1.892 7.985 1.00 0.00 C ATOM 0 H VAL A 30 6.819 2.264 5.521 1.00 0.00 H new ATOM 0 HA VAL A 30 7.648 1.639 8.289 1.00 0.00 H new ATOM 0 HB VAL A 30 5.523 0.376 6.553 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.707 -0.679 8.674 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.363 -1.189 8.266 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.094 0.028 9.536 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.879 1.496 8.115 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.241 2.298 8.932 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.871 2.683 7.235 1.00 0.00 H new ATOM 463 N HIS A 31 8.397 -0.027 5.581 1.00 0.00 N ATOM 464 CA HIS A 31 9.255 -1.084 5.022 1.00 0.00 C ATOM 465 C HIS A 31 10.532 -0.548 4.340 1.00 0.00 C ATOM 466 O HIS A 31 11.462 -1.320 4.093 1.00 0.00 O ATOM 467 CB HIS A 31 8.426 -1.963 4.077 1.00 0.00 C ATOM 468 CG HIS A 31 7.169 -2.543 4.693 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.093 -3.314 5.830 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.908 -2.484 4.169 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.821 -3.711 5.990 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.039 -3.222 4.998 1.00 0.00 N ATOM 0 H HIS A 31 7.949 0.549 4.868 1.00 0.00 H new ATOM 0 HA HIS A 31 9.618 -1.688 5.854 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.148 -1.373 3.204 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.052 -2.782 3.722 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.624 -1.959 3.269 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.469 -4.335 6.799 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.035 -3.359 4.877 1.00 0.00 H new ATOM 480 N GLY A 32 10.612 0.761 4.061 1.00 0.00 N ATOM 481 CA GLY A 32 11.818 1.425 3.553 1.00 0.00 C ATOM 482 C GLY A 32 12.267 0.990 2.152 1.00 0.00 C ATOM 483 O GLY A 32 13.471 0.887 1.900 1.00 0.00 O ATOM 0 H GLY A 32 9.825 1.398 4.185 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.643 2.501 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.635 1.242 4.251 1.00 0.00 H new