USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 220 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 5 TYR OH : rot 180:sc= -0.939 USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0287 (180deg=-0.297) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.249 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.268 8.482 4.562 1.00 0.00 N ATOM 30 CA LEU A 3 1.868 8.228 4.864 1.00 0.00 C ATOM 31 C LEU A 3 1.425 6.945 4.163 1.00 0.00 C ATOM 32 O LEU A 3 0.265 6.787 3.780 1.00 0.00 O ATOM 33 CB LEU A 3 1.006 9.418 4.420 1.00 0.00 C ATOM 34 CG LEU A 3 -0.445 9.406 4.911 1.00 0.00 C ATOM 35 CD1 LEU A 3 -0.497 9.461 6.431 1.00 0.00 C ATOM 36 CD2 LEU A 3 -1.218 10.568 4.307 1.00 0.00 C ATOM 0 HA LEU A 3 1.743 8.104 5.940 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.480 10.336 4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.001 9.453 3.331 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.911 8.475 4.587 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.536 9.452 6.760 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.022 8.596 6.844 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.015 10.374 6.779 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.247 10.546 4.665 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.751 11.508 4.602 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.210 10.484 3.220 1.00 0.00 H new ATOM 48 N CYS A 4 2.368 6.026 3.997 1.00 0.00 N ATOM 49 CA CYS A 4 2.091 4.754 3.349 1.00 0.00 C ATOM 50 C CYS A 4 1.386 3.819 4.319 1.00 0.00 C ATOM 51 O CYS A 4 1.537 3.942 5.535 1.00 0.00 O ATOM 52 CB CYS A 4 3.376 4.100 2.854 1.00 0.00 C ATOM 53 SG CYS A 4 4.518 5.222 1.984 1.00 0.00 S ATOM 0 H CYS A 4 3.334 6.140 4.304 1.00 0.00 H new ATOM 0 HA CYS A 4 1.447 4.945 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.897 3.664 3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.115 3.279 2.185 1.00 0.00 H new ATOM 58 N TYR A 5 0.619 2.887 3.786 1.00 0.00 N ATOM 59 CA TYR A 5 -0.107 1.946 4.622 1.00 0.00 C ATOM 60 C TYR A 5 -0.017 0.522 4.107 1.00 0.00 C ATOM 61 O TYR A 5 -0.070 0.263 2.900 1.00 0.00 O ATOM 62 CB TYR A 5 -1.572 2.380 4.782 1.00 0.00 C ATOM 63 CG TYR A 5 -2.222 2.900 3.515 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.507 2.057 2.448 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.564 4.240 3.399 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.111 2.537 1.301 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.169 4.727 2.257 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.439 3.872 1.212 1.00 0.00 C ATOM 69 OH TYR A 5 -4.044 4.355 0.076 1.00 0.00 O ATOM 0 H TYR A 5 0.482 2.760 2.783 1.00 0.00 H new ATOM 0 HA TYR A 5 0.370 1.956 5.602 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.150 1.532 5.148 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.625 3.156 5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.252 1.010 2.516 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.353 4.914 4.216 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.325 1.869 0.479 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.429 5.773 2.184 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.209 5.316 0.176 1.00 0.00 H new ATOM 79 N CYS A 6 0.120 -0.389 5.055 1.00 0.00 N ATOM 80 CA CYS A 6 0.212 -1.807 4.774 1.00 0.00 C ATOM 81 C CYS A 6 -1.176 -2.423 4.889 1.00 0.00 C ATOM 82 O CYS A 6 -1.824 -2.302 5.932 1.00 0.00 O ATOM 83 CB CYS A 6 1.165 -2.463 5.770 1.00 0.00 C ATOM 84 SG CYS A 6 1.332 -4.263 5.590 1.00 0.00 S ATOM 0 H CYS A 6 0.171 -0.161 6.048 1.00 0.00 H new ATOM 0 HA CYS A 6 0.595 -1.965 3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.150 -2.008 5.663 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.820 -2.243 6.780 1.00 0.00 H new ATOM 89 N ARG A 7 -1.645 -3.062 3.830 1.00 0.00 N ATOM 90 CA ARG A 7 -2.971 -3.670 3.840 1.00 0.00 C ATOM 91 C ARG A 7 -2.920 -5.090 3.290 1.00 0.00 C ATOM 92 O ARG A 7 -2.314 -5.340 2.250 1.00 0.00 O ATOM 93 CB ARG A 7 -3.965 -2.841 3.014 1.00 0.00 C ATOM 94 CG ARG A 7 -4.055 -1.369 3.406 1.00 0.00 C ATOM 95 CD ARG A 7 -4.399 -1.182 4.877 1.00 0.00 C ATOM 96 NE ARG A 7 -5.652 -1.838 5.253 1.00 0.00 N ATOM 97 CZ ARG A 7 -6.114 -1.891 6.505 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.411 -1.355 7.498 1.00 0.00 N ATOM 99 NH2 ARG A 7 -7.270 -2.494 6.765 1.00 0.00 N ATOM 0 H ARG A 7 -1.133 -3.175 2.955 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.309 -3.698 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.684 -2.906 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.955 -3.288 3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.105 -0.880 3.193 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.811 -0.878 2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.589 -1.579 5.488 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.472 -0.117 5.096 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.204 -2.280 4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.518 -0.903 7.304 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.765 -1.396 8.454 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.806 -2.917 6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.621 -2.533 7.722 1.00 0.00 H new ATOM 113 N LYS A 8 -3.563 -6.011 3.993 1.00 0.00 N ATOM 114 CA LYS A 8 -3.602 -7.402 3.587 1.00 0.00 C ATOM 115 C LYS A 8 -4.506 -7.591 2.379 1.00 0.00 C ATOM 116 O LYS A 8 -5.666 -7.168 2.379 1.00 0.00 O ATOM 117 CB LYS A 8 -4.096 -8.279 4.742 1.00 0.00 C ATOM 118 CG LYS A 8 -4.103 -9.767 4.421 1.00 0.00 C ATOM 119 CD LYS A 8 -4.696 -10.587 5.558 1.00 0.00 C ATOM 120 CE LYS A 8 -6.181 -10.311 5.737 1.00 0.00 C ATOM 121 NZ LYS A 8 -6.964 -10.683 4.525 1.00 0.00 N ATOM 0 H LYS A 8 -4.069 -5.813 4.856 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.590 -7.701 3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.464 -8.107 5.613 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.105 -7.970 5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.677 -9.940 3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.084 -10.101 4.224 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.545 -11.648 5.359 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.169 -10.358 6.485 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.553 -10.870 6.596 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.330 -9.254 5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.975 -10.724 4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.812 -9.971 3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.652 -11.614 4.182 1.00 0.00 H new ATOM 135 N GLY A 9 -3.968 -8.242 1.369 1.00 0.00 N ATOM 136 CA GLY A 9 -4.714 -8.516 0.153 1.00 0.00 C ATOM 137 C GLY A 9 -4.693 -7.366 -0.836 1.00 0.00 C ATOM 138 O GLY A 9 -4.345 -7.552 -2.002 1.00 0.00 O ATOM 0 H GLY A 9 -3.011 -8.594 1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.302 -9.405 -0.325 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.748 -8.744 0.413 1.00 0.00 H new ATOM 142 N HIS A 10 -5.064 -6.178 -0.380 1.00 0.00 N ATOM 143 CA HIS A 10 -5.085 -5.006 -1.244 1.00 0.00 C ATOM 144 C HIS A 10 -5.278 -3.738 -0.423 1.00 0.00 C ATOM 145 O HIS A 10 -6.083 -3.709 0.512 1.00 0.00 O ATOM 146 CB HIS A 10 -6.204 -5.126 -2.286 1.00 0.00 C ATOM 147 CG HIS A 10 -6.172 -4.057 -3.339 1.00 0.00 C ATOM 148 ND1 HIS A 10 -5.131 -3.910 -4.233 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.059 -3.076 -3.634 1.00 0.00 C ATOM 150 CE1 HIS A 10 -5.379 -2.885 -5.029 1.00 0.00 C ATOM 151 NE2 HIS A 10 -6.541 -2.364 -4.687 1.00 0.00 N ATOM 0 H HIS A 10 -5.354 -6.000 0.582 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.126 -4.949 -1.760 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.134 -6.100 -2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.167 -5.091 -1.776 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.998 -2.889 -3.134 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.739 -2.534 -5.825 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.984 -1.561 -5.133 1.00 0.00 H new ATOM 159 N CYS A 11 -4.537 -2.701 -0.786 1.00 0.00 N ATOM 160 CA CYS A 11 -4.611 -1.418 -0.103 1.00 0.00 C ATOM 161 C CYS A 11 -6.007 -0.820 -0.204 1.00 0.00 C ATOM 162 O CYS A 11 -6.685 -0.952 -1.226 1.00 0.00 O ATOM 163 CB CYS A 11 -3.589 -0.453 -0.694 1.00 0.00 C ATOM 164 SG CYS A 11 -1.883 -1.080 -0.651 1.00 0.00 S ATOM 0 H CYS A 11 -3.871 -2.725 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.387 -1.583 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.861 -0.237 -1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.634 0.490 -0.148 1.00 0.00 H new ATOM 169 N LYS A 12 -6.431 -0.166 0.863 1.00 0.00 N ATOM 170 CA LYS A 12 -7.739 0.460 0.912 1.00 0.00 C ATOM 171 C LYS A 12 -7.644 1.917 0.477 1.00 0.00 C ATOM 172 O LYS A 12 -6.681 2.605 0.824 1.00 0.00 O ATOM 173 CB LYS A 12 -8.320 0.353 2.323 1.00 0.00 C ATOM 174 CG LYS A 12 -8.577 -1.082 2.766 1.00 0.00 C ATOM 175 CD LYS A 12 -9.680 -1.731 1.941 1.00 0.00 C ATOM 176 CE LYS A 12 -9.938 -3.166 2.376 1.00 0.00 C ATOM 177 NZ LYS A 12 -11.041 -3.795 1.595 1.00 0.00 N ATOM 0 H LYS A 12 -5.881 -0.055 1.715 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.406 -0.059 0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.634 0.825 3.027 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.255 0.911 2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.660 -1.663 2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.854 -1.095 3.820 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.597 -1.150 2.039 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.404 -1.714 0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.027 -3.752 2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.188 -3.184 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.185 -4.772 1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.917 -3.251 1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.792 -3.801 0.585 1.00 0.00 H new ATOM 191 N ARG A 13 -8.650 2.361 -0.285 1.00 0.00 N ATOM 192 CA ARG A 13 -8.741 3.734 -0.808 1.00 0.00 C ATOM 193 C ARG A 13 -7.403 4.236 -1.365 1.00 0.00 C ATOM 194 O ARG A 13 -6.947 5.334 -1.034 1.00 0.00 O ATOM 195 CB ARG A 13 -9.295 4.714 0.249 1.00 0.00 C ATOM 196 CG ARG A 13 -8.406 4.909 1.468 1.00 0.00 C ATOM 197 CD ARG A 13 -8.648 6.258 2.125 1.00 0.00 C ATOM 198 NE ARG A 13 -7.613 6.587 3.110 1.00 0.00 N ATOM 199 CZ ARG A 13 -6.320 6.778 2.814 1.00 0.00 C ATOM 200 NH1 ARG A 13 -5.891 6.682 1.556 1.00 0.00 N ATOM 201 NH2 ARG A 13 -5.456 7.069 3.782 1.00 0.00 N ATOM 0 H ARG A 13 -9.435 1.771 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.447 3.698 -1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.456 5.683 -0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.269 4.355 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.595 4.113 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.360 4.830 1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.678 7.033 1.359 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.623 6.253 2.612 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.896 6.676 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.549 6.461 0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.905 6.829 1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.778 7.146 4.747 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.471 7.215 3.560 1.00 0.00 H new ATOM 215 N GLY A 14 -6.780 3.431 -2.213 1.00 0.00 N ATOM 216 CA GLY A 14 -5.514 3.821 -2.795 1.00 0.00 C ATOM 217 C GLY A 14 -5.005 2.818 -3.808 1.00 0.00 C ATOM 218 O GLY A 14 -4.921 1.623 -3.524 1.00 0.00 O ATOM 0 H GLY A 14 -7.127 2.518 -2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.623 4.793 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.775 3.938 -2.003 1.00 0.00 H new ATOM 222 N GLY A 15 -4.659 3.312 -4.988 1.00 0.00 N ATOM 223 CA GLY A 15 -4.149 2.455 -6.038 1.00 0.00 C ATOM 224 C GLY A 15 -2.734 2.828 -6.419 1.00 0.00 C ATOM 225 O GLY A 15 -2.385 2.881 -7.600 1.00 0.00 O ATOM 0 H GLY A 15 -4.723 4.299 -5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.176 1.417 -5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.794 2.527 -6.914 1.00 0.00 H new ATOM 229 N ARG A 16 -1.919 3.097 -5.412 1.00 0.00 N ATOM 230 CA ARG A 16 -0.528 3.476 -5.621 1.00 0.00 C ATOM 231 C ARG A 16 0.396 2.562 -4.830 1.00 0.00 C ATOM 232 O ARG A 16 1.099 3.006 -3.917 1.00 0.00 O ATOM 233 CB ARG A 16 -0.298 4.936 -5.218 1.00 0.00 C ATOM 234 CG ARG A 16 -0.893 5.957 -6.180 1.00 0.00 C ATOM 235 CD ARG A 16 -0.172 5.957 -7.522 1.00 0.00 C ATOM 236 NE ARG A 16 -0.540 4.813 -8.358 1.00 0.00 N ATOM 237 CZ ARG A 16 0.064 4.502 -9.504 1.00 0.00 C ATOM 238 NH1 ARG A 16 1.118 5.198 -9.923 1.00 0.00 N ATOM 239 NH2 ARG A 16 -0.377 3.473 -10.223 1.00 0.00 N ATOM 0 H ARG A 16 -2.199 3.060 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.302 3.370 -6.682 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.723 5.098 -4.227 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.774 5.113 -5.137 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.949 5.738 -6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.835 6.951 -5.736 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.402 6.880 -8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.905 5.947 -7.352 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.306 4.217 -8.044 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.469 5.976 -9.365 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.574 4.953 -10.802 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.174 2.927 -9.896 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.082 3.231 -11.101 1.00 0.00 H new ATOM 253 N VAL A 17 0.378 1.281 -5.176 1.00 0.00 N ATOM 254 CA VAL A 17 1.209 0.297 -4.499 1.00 0.00 C ATOM 255 C VAL A 17 2.686 0.625 -4.678 1.00 0.00 C ATOM 256 O VAL A 17 3.160 0.875 -5.790 1.00 0.00 O ATOM 257 CB VAL A 17 0.915 -1.142 -4.992 1.00 0.00 C ATOM 258 CG1 VAL A 17 1.016 -1.243 -6.506 1.00 0.00 C ATOM 259 CG2 VAL A 17 1.840 -2.151 -4.323 1.00 0.00 C ATOM 0 H VAL A 17 -0.204 0.900 -5.922 1.00 0.00 H new ATOM 0 HA VAL A 17 0.963 0.341 -3.438 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.110 -1.380 -4.709 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.804 -2.266 -6.817 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.294 -0.567 -6.965 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.022 -0.969 -6.823 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.611 -3.152 -4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.876 -1.907 -4.559 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.696 -2.117 -3.243 1.00 0.00 H new ATOM 269 N ARG A 18 3.407 0.631 -3.575 1.00 0.00 N ATOM 270 CA ARG A 18 4.821 0.925 -3.599 1.00 0.00 C ATOM 271 C ARG A 18 5.609 -0.373 -3.614 1.00 0.00 C ATOM 272 O ARG A 18 6.733 -0.430 -4.111 1.00 0.00 O ATOM 273 CB ARG A 18 5.218 1.780 -2.393 1.00 0.00 C ATOM 274 CG ARG A 18 6.536 2.521 -2.574 1.00 0.00 C ATOM 275 CD ARG A 18 6.423 3.638 -3.610 1.00 0.00 C ATOM 276 NE ARG A 18 6.183 3.137 -4.969 1.00 0.00 N ATOM 277 CZ ARG A 18 7.077 2.461 -5.700 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.311 2.264 -5.241 1.00 0.00 N ATOM 279 NH2 ARG A 18 6.734 1.994 -6.896 1.00 0.00 N ATOM 0 H ARG A 18 3.032 0.434 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 18 5.049 1.492 -4.501 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.428 2.505 -2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.289 1.140 -1.513 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.850 2.942 -1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.309 1.817 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.611 4.308 -3.327 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.340 4.227 -3.602 1.00 0.00 H new ATOM 0 HE ARG A 18 5.270 3.317 -5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.580 2.629 -4.327 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.988 1.748 -5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.792 2.151 -7.254 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.413 1.478 -7.456 1.00 0.00 H new ATOM 293 N GLY A 19 4.998 -1.414 -3.066 1.00 0.00 N ATOM 294 CA GLY A 19 5.637 -2.709 -3.022 1.00 0.00 C ATOM 295 C GLY A 19 4.884 -3.673 -2.137 1.00 0.00 C ATOM 296 O GLY A 19 3.824 -3.339 -1.607 1.00 0.00 O ATOM 0 H GLY A 19 4.067 -1.382 -2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.703 -3.117 -4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.657 -2.599 -2.655 1.00 0.00 H new ATOM 300 N THR A 20 5.425 -4.865 -1.968 1.00 0.00 N ATOM 301 CA THR A 20 4.794 -5.867 -1.134 1.00 0.00 C ATOM 302 C THR A 20 5.133 -5.649 0.334 1.00 0.00 C ATOM 303 O THR A 20 6.288 -5.411 0.689 1.00 0.00 O ATOM 304 CB THR A 20 5.219 -7.282 -1.551 1.00 0.00 C ATOM 305 OG1 THR A 20 6.635 -7.313 -1.782 1.00 0.00 O ATOM 306 CG2 THR A 20 4.483 -7.724 -2.807 1.00 0.00 C ATOM 0 H THR A 20 6.301 -5.162 -2.398 1.00 0.00 H new ATOM 0 HA THR A 20 3.717 -5.767 -1.269 1.00 0.00 H new ATOM 0 HB THR A 20 4.964 -7.970 -0.745 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.904 -8.218 -2.046 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.802 -8.730 -3.081 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.409 -7.723 -2.619 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.709 -7.037 -3.622 1.00 0.00 H new ATOM 314 N CYS A 21 4.127 -5.759 1.180 1.00 0.00 N ATOM 315 CA CYS A 21 4.302 -5.601 2.616 1.00 0.00 C ATOM 316 C CYS A 21 4.492 -6.978 3.249 1.00 0.00 C ATOM 317 O CYS A 21 3.819 -7.345 4.207 1.00 0.00 O ATOM 318 CB CYS A 21 3.092 -4.885 3.218 1.00 0.00 C ATOM 319 SG CYS A 21 3.252 -4.497 4.989 1.00 0.00 S ATOM 0 H CYS A 21 3.168 -5.960 0.896 1.00 0.00 H new ATOM 0 HA CYS A 21 5.184 -4.993 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.924 -3.958 2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.208 -5.506 3.073 1.00 0.00 H new ATOM 324 N GLY A 22 5.396 -7.753 2.674 1.00 0.00 N ATOM 325 CA GLY A 22 5.637 -9.090 3.163 1.00 0.00 C ATOM 326 C GLY A 22 4.817 -10.108 2.400 1.00 0.00 C ATOM 327 O GLY A 22 4.700 -10.023 1.177 1.00 0.00 O ATOM 0 H GLY A 22 5.968 -7.478 1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.696 -9.329 3.070 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.391 -9.142 4.224 1.00 0.00 H new ATOM 331 N ILE A 23 4.241 -11.067 3.108 1.00 0.00 N ATOM 332 CA ILE A 23 3.432 -12.093 2.468 1.00 0.00 C ATOM 333 C ILE A 23 1.940 -11.776 2.561 1.00 0.00 C ATOM 334 O ILE A 23 1.405 -11.567 3.645 1.00 0.00 O ATOM 335 CB ILE A 23 3.701 -13.512 3.041 1.00 0.00 C ATOM 336 CG1 ILE A 23 3.397 -13.600 4.552 1.00 0.00 C ATOM 337 CG2 ILE A 23 5.137 -13.934 2.757 1.00 0.00 C ATOM 338 CD1 ILE A 23 4.443 -12.966 5.451 1.00 0.00 C ATOM 0 H ILE A 23 4.318 -11.157 4.121 1.00 0.00 H new ATOM 0 HA ILE A 23 3.730 -12.092 1.420 1.00 0.00 H new ATOM 0 HB ILE A 23 3.021 -14.200 2.538 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.436 -13.122 4.743 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.291 -14.650 4.826 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.311 -14.930 3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.306 -13.948 1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.823 -13.227 3.223 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.143 -13.077 6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.403 -13.458 5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.535 -11.907 5.211 1.00 0.00 H new ATOM 350 N ARG A 24 1.283 -11.759 1.400 1.00 0.00 N ATOM 351 CA ARG A 24 -0.160 -11.490 1.292 1.00 0.00 C ATOM 352 C ARG A 24 -0.539 -10.088 1.781 1.00 0.00 C ATOM 353 O ARG A 24 -1.704 -9.827 2.089 1.00 0.00 O ATOM 354 CB ARG A 24 -0.965 -12.544 2.065 1.00 0.00 C ATOM 355 CG ARG A 24 -0.764 -13.967 1.565 1.00 0.00 C ATOM 356 CD ARG A 24 -1.248 -14.133 0.132 1.00 0.00 C ATOM 357 NE ARG A 24 -1.078 -15.507 -0.347 1.00 0.00 N ATOM 358 CZ ARG A 24 -1.438 -15.926 -1.561 1.00 0.00 C ATOM 359 NH1 ARG A 24 -1.995 -15.080 -2.424 1.00 0.00 N ATOM 360 NH2 ARG A 24 -1.244 -17.194 -1.913 1.00 0.00 N ATOM 0 H ARG A 24 1.735 -11.932 0.502 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.407 -11.544 0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.688 -12.497 3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.024 -12.294 2.003 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.293 -14.228 1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.301 -14.660 2.213 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.300 -13.855 0.070 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.699 -13.452 -0.518 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.658 -16.186 0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.148 -14.107 -2.158 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.269 -15.404 -3.351 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.820 -17.847 -1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.520 -17.513 -2.842 1.00 0.00 H new ATOM 374 N PHE A 25 0.430 -9.186 1.825 1.00 0.00 N ATOM 375 CA PHE A 25 0.183 -7.814 2.254 1.00 0.00 C ATOM 376 C PHE A 25 0.754 -6.841 1.231 1.00 0.00 C ATOM 377 O PHE A 25 1.822 -7.080 0.667 1.00 0.00 O ATOM 378 CB PHE A 25 0.809 -7.531 3.626 1.00 0.00 C ATOM 379 CG PHE A 25 0.029 -8.046 4.808 1.00 0.00 C ATOM 380 CD1 PHE A 25 -0.158 -9.403 5.008 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.500 -7.160 5.733 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.861 -9.867 6.103 1.00 0.00 C ATOM 383 CE2 PHE A 25 -1.201 -7.618 6.832 1.00 0.00 C ATOM 384 CZ PHE A 25 -1.382 -8.973 7.017 1.00 0.00 C ATOM 0 H PHE A 25 1.398 -9.379 1.568 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.896 -7.681 2.335 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.806 -7.971 3.650 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.933 -6.454 3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.251 -10.108 4.299 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.363 -6.098 5.593 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.003 -10.928 6.244 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.607 -6.916 7.545 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.930 -9.334 7.875 1.00 0.00 H new ATOM 394 N LEU A 26 0.044 -5.752 0.991 1.00 0.00 N ATOM 395 CA LEU A 26 0.483 -4.744 0.036 1.00 0.00 C ATOM 396 C LEU A 26 0.788 -3.433 0.747 1.00 0.00 C ATOM 397 O LEU A 26 0.044 -3.006 1.631 1.00 0.00 O ATOM 398 CB LEU A 26 -0.577 -4.511 -1.049 1.00 0.00 C ATOM 399 CG LEU A 26 -0.609 -5.537 -2.188 1.00 0.00 C ATOM 400 CD1 LEU A 26 -1.103 -6.892 -1.701 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.483 -5.032 -3.326 1.00 0.00 C ATOM 0 H LEU A 26 -0.844 -5.541 1.446 1.00 0.00 H new ATOM 0 HA LEU A 26 1.391 -5.112 -0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.558 -4.495 -0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.416 -3.523 -1.481 1.00 0.00 H new ATOM 0 HG LEU A 26 0.410 -5.666 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.114 -7.596 -2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.438 -7.263 -0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.111 -6.789 -1.300 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.497 -5.769 -4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.498 -4.872 -2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.081 -4.092 -3.704 1.00 0.00 H new ATOM 413 N TYR A 27 1.879 -2.797 0.350 1.00 0.00 N ATOM 414 CA TYR A 27 2.283 -1.527 0.932 1.00 0.00 C ATOM 415 C TYR A 27 2.121 -0.434 -0.119 1.00 0.00 C ATOM 416 O TYR A 27 2.791 -0.457 -1.155 1.00 0.00 O ATOM 417 CB TYR A 27 3.740 -1.608 1.404 1.00 0.00 C ATOM 418 CG TYR A 27 4.139 -0.535 2.395 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.389 -0.308 3.541 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.274 0.241 2.191 1.00 0.00 C ATOM 421 CE1 TYR A 27 3.754 0.662 4.456 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.647 1.212 3.103 1.00 0.00 C ATOM 423 CZ TYR A 27 4.884 1.418 4.233 1.00 0.00 C ATOM 424 OH TYR A 27 5.249 2.390 5.144 1.00 0.00 O ATOM 0 H TYR A 27 2.504 -3.143 -0.378 1.00 0.00 H new ATOM 0 HA TYR A 27 1.658 -1.296 1.795 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.908 -2.585 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.394 -1.544 0.535 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.504 -0.900 3.721 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.874 0.083 1.307 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.157 0.826 5.341 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.532 1.806 2.931 1.00 0.00 H new ATOM 0 HH TYR A 27 6.069 2.832 4.840 1.00 0.00 H new ATOM 434 N CYS A 28 1.216 0.502 0.126 1.00 0.00 N ATOM 435 CA CYS A 28 0.964 1.570 -0.835 1.00 0.00 C ATOM 436 C CYS A 28 1.282 2.942 -0.259 1.00 0.00 C ATOM 437 O CYS A 28 1.044 3.203 0.921 1.00 0.00 O ATOM 438 CB CYS A 28 -0.488 1.531 -1.303 1.00 0.00 C ATOM 439 SG CYS A 28 -0.965 -0.028 -2.119 1.00 0.00 S ATOM 0 H CYS A 28 0.648 0.546 0.972 1.00 0.00 H new ATOM 0 HA CYS A 28 1.626 1.403 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.140 1.694 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.658 2.357 -1.993 1.00 0.00 H new ATOM 444 N CYS A 29 1.805 3.815 -1.112 1.00 0.00 N ATOM 445 CA CYS A 29 2.151 5.173 -0.719 1.00 0.00 C ATOM 446 C CYS A 29 1.368 6.176 -1.558 1.00 0.00 C ATOM 447 O CYS A 29 1.397 6.118 -2.787 1.00 0.00 O ATOM 448 CB CYS A 29 3.650 5.418 -0.901 1.00 0.00 C ATOM 449 SG CYS A 29 4.715 4.381 0.150 1.00 0.00 S ATOM 0 H CYS A 29 2.000 3.602 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 29 1.895 5.302 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.910 5.243 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.863 6.466 -0.690 1.00 0.00 H new ATOM 454 N PRO A 30 0.659 7.112 -0.910 1.00 0.00 N ATOM 455 CA PRO A 30 -0.136 8.134 -1.602 1.00 0.00 C ATOM 456 C PRO A 30 0.725 9.258 -2.185 1.00 0.00 C ATOM 457 O PRO A 30 0.437 10.438 -1.996 1.00 0.00 O ATOM 458 CB PRO A 30 -1.045 8.668 -0.496 1.00 0.00 C ATOM 459 CG PRO A 30 -0.259 8.489 0.757 1.00 0.00 C ATOM 460 CD PRO A 30 0.574 7.249 0.557 1.00 0.00 C ATOM 0 HA PRO A 30 -0.672 7.726 -2.459 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.295 9.716 -0.660 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.985 8.118 -0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.373 9.356 0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.918 8.380 1.618 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.561 7.354 1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.107 6.376 1.014 1.00 0.00 H new