USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0785 (180deg=-0.259) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= -0.0168 (180deg=-0.153) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 1.23 (180deg=1.16) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc=-0.000417 K(o=-0.00042,f=-2.2) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= 1.42 K(o=1.4,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.157 6.690 -1.097 1.00 0.00 N ATOM 30 CA LYS A 3 -2.512 5.643 -1.875 1.00 0.00 C ATOM 31 C LYS A 3 -2.367 4.334 -1.107 1.00 0.00 C ATOM 32 O LYS A 3 -2.380 3.288 -1.711 1.00 0.00 O ATOM 33 CB LYS A 3 -1.142 6.070 -2.406 1.00 0.00 C ATOM 34 CG LYS A 3 -1.167 7.252 -3.360 1.00 0.00 C ATOM 35 CD LYS A 3 0.196 7.496 -4.010 1.00 0.00 C ATOM 36 CE LYS A 3 0.629 6.314 -4.890 1.00 0.00 C ATOM 37 NZ LYS A 3 1.890 6.582 -5.609 1.00 0.00 N ATOM 0 HA LYS A 3 -3.180 5.472 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.501 6.318 -1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.684 5.221 -2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.912 7.075 -4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.476 8.147 -2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.153 8.402 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.943 7.665 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.749 5.427 -4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.158 6.094 -5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.141 5.756 -6.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.770 7.413 -6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.649 6.766 -4.922 1.00 0.00 H new ATOM 51 N CYS A 4 -2.244 4.389 0.211 1.00 0.00 N ATOM 52 CA CYS A 4 -2.054 3.157 0.997 1.00 0.00 C ATOM 53 C CYS A 4 -3.284 2.246 0.862 1.00 0.00 C ATOM 54 O CYS A 4 -3.167 1.023 0.588 1.00 0.00 O ATOM 55 CB CYS A 4 -1.773 3.485 2.478 1.00 0.00 C ATOM 56 SG CYS A 4 -1.387 2.044 3.530 1.00 0.00 S ATOM 0 H CYS A 4 -2.270 5.249 0.759 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.186 2.628 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.939 4.185 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.642 3.995 2.892 1.00 0.00 H new ATOM 61 N LYS A 5 -4.457 2.849 0.966 1.00 0.00 N ATOM 62 CA LYS A 5 -5.702 2.114 0.879 1.00 0.00 C ATOM 63 C LYS A 5 -6.012 1.696 -0.547 1.00 0.00 C ATOM 64 O LYS A 5 -6.746 0.737 -0.777 1.00 0.00 O ATOM 65 CB LYS A 5 -6.838 2.891 1.534 1.00 0.00 C ATOM 66 CG LYS A 5 -6.635 3.050 3.035 1.00 0.00 C ATOM 67 CD LYS A 5 -7.725 3.879 3.681 1.00 0.00 C ATOM 68 CE LYS A 5 -7.495 4.014 5.186 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.189 4.641 5.512 1.00 0.00 N ATOM 0 H LYS A 5 -4.570 3.852 1.112 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.590 1.187 1.441 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.916 3.876 1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.781 2.377 1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.607 2.065 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.668 3.518 3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.753 4.868 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.695 3.416 3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.298 4.610 5.620 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.545 3.028 5.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.180 4.925 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.423 3.959 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.047 5.479 4.913 1.00 0.00 H new ATOM 83 N GLU A 6 -5.448 2.399 -1.497 1.00 0.00 N ATOM 84 CA GLU A 6 -5.566 2.010 -2.875 1.00 0.00 C ATOM 85 C GLU A 6 -4.620 0.862 -3.192 1.00 0.00 C ATOM 86 O GLU A 6 -5.053 -0.198 -3.620 1.00 0.00 O ATOM 87 CB GLU A 6 -5.311 3.186 -3.812 1.00 0.00 C ATOM 88 CG GLU A 6 -6.470 4.151 -3.921 1.00 0.00 C ATOM 89 CD GLU A 6 -7.692 3.496 -4.526 1.00 0.00 C ATOM 90 OE1 GLU A 6 -7.734 3.300 -5.766 1.00 0.00 O ATOM 91 OE2 GLU A 6 -8.642 3.179 -3.793 1.00 0.00 O ATOM 0 H GLU A 6 -4.902 3.246 -1.338 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.590 1.673 -3.035 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.432 3.729 -3.465 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.078 2.802 -4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.716 4.536 -2.932 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.176 5.005 -4.531 1.00 0.00 H new ATOM 98 N LEU A 7 -3.341 1.057 -2.913 1.00 0.00 N ATOM 99 CA LEU A 7 -2.296 0.092 -3.259 1.00 0.00 C ATOM 100 C LEU A 7 -2.506 -1.262 -2.602 1.00 0.00 C ATOM 101 O LEU A 7 -2.355 -2.275 -3.257 1.00 0.00 O ATOM 102 CB LEU A 7 -0.897 0.622 -2.916 1.00 0.00 C ATOM 103 CG LEU A 7 -0.454 1.927 -3.597 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.927 2.317 -3.130 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.473 1.806 -5.104 1.00 0.00 C ATOM 0 H LEU A 7 -2.992 1.890 -2.439 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.368 -0.045 -4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.847 0.770 -1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.172 -0.152 -3.166 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.165 2.703 -3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.229 3.243 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.918 2.464 -2.050 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.633 1.526 -3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.154 2.749 -5.549 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.205 1.011 -5.414 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.484 1.572 -5.437 1.00 0.00 H new ATOM 117 N LYS A 8 -2.903 -1.292 -1.332 1.00 0.00 N ATOM 118 CA LYS A 8 -3.067 -2.585 -0.641 1.00 0.00 C ATOM 119 C LYS A 8 -4.324 -3.332 -1.147 1.00 0.00 C ATOM 120 O LYS A 8 -4.516 -4.519 -0.894 1.00 0.00 O ATOM 121 CB LYS A 8 -3.127 -2.388 0.875 1.00 0.00 C ATOM 122 CG LYS A 8 -2.973 -3.676 1.671 1.00 0.00 C ATOM 123 CD LYS A 8 -3.136 -3.443 3.159 1.00 0.00 C ATOM 124 CE LYS A 8 -2.889 -4.716 3.954 1.00 0.00 C ATOM 125 NZ LYS A 8 -3.809 -5.810 3.571 1.00 0.00 N ATOM 0 H LYS A 8 -3.113 -0.468 -0.768 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.196 -3.199 -0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.342 -1.693 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.079 -1.924 1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.713 -4.402 1.334 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.991 -4.108 1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.441 -2.669 3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.142 -3.075 3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.860 -5.041 3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.003 -4.505 5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.706 -6.600 4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.789 -5.463 3.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.580 -6.136 2.611 1.00 0.00 H new ATOM 139 N LYS A 9 -5.161 -2.623 -1.851 1.00 0.00 N ATOM 140 CA LYS A 9 -6.358 -3.185 -2.434 1.00 0.00 C ATOM 141 C LYS A 9 -6.047 -3.647 -3.866 1.00 0.00 C ATOM 142 O LYS A 9 -6.593 -4.630 -4.361 1.00 0.00 O ATOM 143 CB LYS A 9 -7.440 -2.112 -2.408 1.00 0.00 C ATOM 144 CG LYS A 9 -8.767 -2.475 -3.047 1.00 0.00 C ATOM 145 CD LYS A 9 -9.774 -1.340 -2.874 1.00 0.00 C ATOM 146 CE LYS A 9 -9.232 -0.020 -3.419 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.163 1.098 -3.217 1.00 0.00 N ATOM 0 H LYS A 9 -5.035 -1.629 -2.041 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.709 -4.052 -1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.625 -1.839 -1.369 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.052 -1.224 -2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.622 -2.681 -4.107 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.157 -3.387 -2.595 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.701 -1.594 -3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.017 -1.226 -1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.284 0.208 -2.932 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.025 -0.128 -4.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.787 1.951 -3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.087 0.860 -3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.276 1.276 -2.199 1.00 0.00 H new ATOM 161 N ARG A 10 -5.145 -2.929 -4.505 1.00 0.00 N ATOM 162 CA ARG A 10 -4.683 -3.247 -5.853 1.00 0.00 C ATOM 163 C ARG A 10 -3.767 -4.455 -5.803 1.00 0.00 C ATOM 164 O ARG A 10 -3.793 -5.323 -6.687 1.00 0.00 O ATOM 165 CB ARG A 10 -3.939 -2.048 -6.433 1.00 0.00 C ATOM 166 CG ARG A 10 -4.806 -0.825 -6.584 1.00 0.00 C ATOM 167 CD ARG A 10 -4.005 0.368 -7.021 1.00 0.00 C ATOM 168 NE ARG A 10 -4.815 1.587 -7.039 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.347 2.808 -7.304 1.00 0.00 C ATOM 170 NH1 ARG A 10 -3.064 2.978 -7.590 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.167 3.852 -7.274 1.00 0.00 N ATOM 0 H ARG A 10 -4.705 -2.100 -4.105 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.538 -3.476 -6.489 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.093 -1.808 -5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.531 -2.319 -7.407 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.592 -1.023 -7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.297 -0.607 -5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.158 0.504 -6.348 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.597 0.188 -8.015 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.810 1.496 -6.834 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.435 2.175 -7.607 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.706 3.911 -7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.153 3.720 -7.049 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.811 4.786 -7.476 1.00 0.00 H new ATOM 185 N TYR A 11 -2.967 -4.502 -4.770 1.00 0.00 N ATOM 186 CA TYR A 11 -2.067 -5.599 -4.520 1.00 0.00 C ATOM 187 C TYR A 11 -2.473 -6.222 -3.176 1.00 0.00 C ATOM 188 O TYR A 11 -1.830 -5.977 -2.150 1.00 0.00 O ATOM 189 CB TYR A 11 -0.618 -5.085 -4.426 1.00 0.00 C ATOM 190 CG TYR A 11 -0.156 -4.220 -5.583 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.416 -4.774 -6.715 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.287 -2.838 -5.524 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.843 -3.973 -7.756 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.132 -2.036 -6.554 1.00 0.00 C ATOM 195 CZ TYR A 11 0.696 -2.604 -7.667 1.00 0.00 C ATOM 196 OH TYR A 11 1.119 -1.808 -8.693 1.00 0.00 O ATOM 0 H TYR A 11 -2.921 -3.766 -4.066 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.122 -6.329 -5.327 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.513 -4.514 -3.503 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.049 -5.943 -4.348 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.530 -5.846 -6.785 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.728 -2.386 -4.648 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.289 -4.416 -8.634 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.019 -0.964 -6.489 1.00 0.00 H new ATOM 0 HH TYR A 11 0.942 -0.869 -8.473 1.00 0.00 H new ATOM 206 N PRO A 12 -3.569 -7.007 -3.150 1.00 0.00 N ATOM 207 CA PRO A 12 -4.152 -7.502 -1.902 1.00 0.00 C ATOM 208 C PRO A 12 -3.355 -8.614 -1.221 1.00 0.00 C ATOM 209 O PRO A 12 -3.565 -8.907 -0.044 1.00 0.00 O ATOM 210 CB PRO A 12 -5.521 -8.004 -2.335 1.00 0.00 C ATOM 211 CG PRO A 12 -5.326 -8.439 -3.743 1.00 0.00 C ATOM 212 CD PRO A 12 -4.338 -7.476 -4.330 1.00 0.00 C ATOM 0 HA PRO A 12 -4.174 -6.716 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.859 -8.829 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.274 -7.219 -2.262 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.951 -9.462 -3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.267 -8.419 -4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.693 -7.960 -5.063 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.836 -6.650 -4.839 1.00 0.00 H new ATOM 220 N ASN A 13 -2.468 -9.250 -1.941 1.00 0.00 N ATOM 221 CA ASN A 13 -1.659 -10.304 -1.340 1.00 0.00 C ATOM 222 C ASN A 13 -0.249 -9.820 -1.143 1.00 0.00 C ATOM 223 O ASN A 13 0.621 -10.546 -0.650 1.00 0.00 O ATOM 224 CB ASN A 13 -1.676 -11.611 -2.160 1.00 0.00 C ATOM 225 CG ASN A 13 -3.032 -12.318 -2.182 1.00 0.00 C ATOM 226 OD1 ASN A 13 -4.091 -11.693 -2.113 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.015 -13.615 -2.284 1.00 0.00 N ATOM 0 H ASN A 13 -2.281 -9.069 -2.927 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.102 -10.539 -0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.378 -11.388 -3.185 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.930 -12.293 -1.752 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.891 -14.136 -2.308 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.125 -14.111 -2.340 1.00 0.00 H new ATOM 234 N CYS A 14 -0.029 -8.589 -1.497 1.00 0.00 N ATOM 235 CA CYS A 14 1.266 -7.982 -1.383 1.00 0.00 C ATOM 236 C CYS A 14 1.358 -7.195 -0.098 1.00 0.00 C ATOM 237 O CYS A 14 0.341 -6.926 0.555 1.00 0.00 O ATOM 238 CB CYS A 14 1.507 -7.052 -2.548 1.00 0.00 C ATOM 239 SG CYS A 14 1.471 -7.846 -4.183 1.00 0.00 S ATOM 0 H CYS A 14 -0.748 -7.972 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 14 2.019 -8.770 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.754 -6.264 -2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.476 -6.571 -2.415 1.00 0.00 H new ATOM 244 N GLU A 15 2.552 -6.828 0.264 1.00 0.00 N ATOM 245 CA GLU A 15 2.766 -6.056 1.447 1.00 0.00 C ATOM 246 C GLU A 15 3.126 -4.649 1.072 1.00 0.00 C ATOM 247 O GLU A 15 4.222 -4.391 0.561 1.00 0.00 O ATOM 248 CB GLU A 15 3.862 -6.650 2.306 1.00 0.00 C ATOM 249 CG GLU A 15 3.588 -8.056 2.767 1.00 0.00 C ATOM 250 CD GLU A 15 4.617 -8.526 3.732 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.703 -8.951 3.314 1.00 0.00 O ATOM 252 OE2 GLU A 15 4.379 -8.447 4.944 1.00 0.00 O ATOM 0 H GLU A 15 3.401 -7.056 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 15 1.843 -6.062 2.026 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.796 -6.639 1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.009 -6.015 3.180 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.604 -8.101 3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.564 -8.724 1.906 1.00 0.00 H new ATOM 259 N VAL A 16 2.202 -3.757 1.264 1.00 0.00 N ATOM 260 CA VAL A 16 2.435 -2.368 0.999 1.00 0.00 C ATOM 261 C VAL A 16 2.893 -1.719 2.285 1.00 0.00 C ATOM 262 O VAL A 16 2.113 -1.587 3.237 1.00 0.00 O ATOM 263 CB VAL A 16 1.157 -1.647 0.488 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.463 -0.200 0.112 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.552 -2.387 -0.692 1.00 0.00 C ATOM 0 H VAL A 16 1.266 -3.970 1.608 1.00 0.00 H new ATOM 0 HA VAL A 16 3.190 -2.284 0.217 1.00 0.00 H new ATOM 0 HB VAL A 16 0.428 -1.643 1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.553 0.284 -0.243 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.839 0.331 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.215 -0.180 -0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.341 -1.862 -1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.277 -2.431 -1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.285 -3.399 -0.389 1.00 0.00 H new ATOM 275 N ARG A 17 4.150 -1.395 2.349 1.00 0.00 N ATOM 276 CA ARG A 17 4.680 -0.721 3.495 1.00 0.00 C ATOM 277 C ARG A 17 4.375 0.743 3.372 1.00 0.00 C ATOM 278 O ARG A 17 4.919 1.432 2.499 1.00 0.00 O ATOM 279 CB ARG A 17 6.181 -0.957 3.654 1.00 0.00 C ATOM 280 CG ARG A 17 6.558 -2.387 4.025 1.00 0.00 C ATOM 281 CD ARG A 17 8.062 -2.531 4.244 1.00 0.00 C ATOM 282 NE ARG A 17 8.837 -2.424 2.996 1.00 0.00 N ATOM 283 CZ ARG A 17 9.496 -1.339 2.566 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.466 -0.205 3.255 1.00 0.00 N ATOM 285 NH2 ARG A 17 10.195 -1.410 1.437 1.00 0.00 N ATOM 0 H ARG A 17 4.831 -1.589 1.615 1.00 0.00 H new ATOM 0 HA ARG A 17 4.209 -1.124 4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.679 -0.693 2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.563 -0.283 4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.028 -2.681 4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.238 -3.065 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.398 -1.763 4.941 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.265 -3.495 4.710 1.00 0.00 H new ATOM 0 HE ARG A 17 8.876 -3.253 2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.936 -0.151 4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.973 0.612 2.915 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.225 -2.283 0.910 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.701 -0.592 1.098 1.00 0.00 H new ATOM 299 N CYS A 18 3.461 1.188 4.180 1.00 0.00 N ATOM 300 CA CYS A 18 3.028 2.553 4.173 1.00 0.00 C ATOM 301 C CYS A 18 3.718 3.317 5.281 1.00 0.00 C ATOM 302 O CYS A 18 3.508 3.039 6.467 1.00 0.00 O ATOM 303 CB CYS A 18 1.504 2.619 4.355 1.00 0.00 C ATOM 304 SG CYS A 18 0.563 1.643 3.121 1.00 0.00 S ATOM 0 H CYS A 18 2.989 0.606 4.872 1.00 0.00 H new ATOM 0 HA CYS A 18 3.289 3.006 3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.252 2.263 5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.186 3.660 4.298 1.00 0.00 H new ATOM 309 N ASP A 19 4.558 4.230 4.903 1.00 0.00 N ATOM 310 CA ASP A 19 5.247 5.088 5.839 1.00 0.00 C ATOM 311 C ASP A 19 5.040 6.528 5.426 1.00 0.00 C ATOM 312 O ASP A 19 5.763 7.042 4.587 1.00 0.00 O ATOM 313 CB ASP A 19 6.742 4.756 5.910 1.00 0.00 C ATOM 314 CG ASP A 19 7.523 5.726 6.777 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.315 5.750 8.006 1.00 0.00 O ATOM 316 OD2 ASP A 19 8.410 6.442 6.250 1.00 0.00 O ATOM 0 H ASP A 19 4.793 4.409 3.927 1.00 0.00 H new ATOM 0 HA ASP A 19 4.835 4.927 6.835 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.866 3.746 6.301 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.158 4.761 4.903 1.00 0.00 H new ATOM 335 N PRO A 21 3.943 9.339 3.273 1.00 0.00 N ATOM 336 CA PRO A 21 3.706 9.364 1.850 1.00 0.00 C ATOM 337 C PRO A 21 4.573 8.323 1.119 1.00 0.00 C ATOM 338 O PRO A 21 4.565 8.250 -0.117 1.00 0.00 O ATOM 339 CB PRO A 21 4.130 10.777 1.466 1.00 0.00 C ATOM 340 CG PRO A 21 5.246 11.102 2.406 1.00 0.00 C ATOM 341 CD PRO A 21 5.004 10.297 3.665 1.00 0.00 C ATOM 0 HA PRO A 21 2.676 9.125 1.584 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.459 10.824 0.428 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.305 11.481 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.210 10.849 1.964 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.267 12.169 2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.908 9.782 3.990 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.684 10.932 4.491 1.00 0.00 H new ATOM 349 N ARG A 22 5.320 7.535 1.880 1.00 0.00 N ATOM 350 CA ARG A 22 6.187 6.512 1.308 1.00 0.00 C ATOM 351 C ARG A 22 5.449 5.194 1.235 1.00 0.00 C ATOM 352 O ARG A 22 5.016 4.663 2.257 1.00 0.00 O ATOM 353 CB ARG A 22 7.494 6.369 2.119 1.00 0.00 C ATOM 354 CG ARG A 22 8.381 5.212 1.682 1.00 0.00 C ATOM 355 CD ARG A 22 9.723 5.198 2.406 1.00 0.00 C ATOM 356 NE ARG A 22 9.610 5.134 3.879 1.00 0.00 N ATOM 357 CZ ARG A 22 10.249 4.241 4.656 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.727 3.116 4.138 1.00 0.00 N ATOM 359 NH2 ARG A 22 10.299 4.431 5.963 1.00 0.00 N ATOM 0 H ARG A 22 5.343 7.584 2.899 1.00 0.00 H new ATOM 0 HA ARG A 22 6.462 6.817 0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.061 7.296 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.242 6.240 3.172 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.862 4.271 1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.552 5.276 0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.303 4.343 2.059 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.281 6.094 2.133 1.00 0.00 H new ATOM 0 HE ARG A 22 9.005 5.815 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.611 2.923 3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.210 2.445 4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.855 5.251 6.377 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.782 3.758 6.558 1.00 0.00 H new ATOM 373 N TYR A 23 5.294 4.677 0.041 1.00 0.00 N ATOM 374 CA TYR A 23 4.582 3.439 -0.157 1.00 0.00 C ATOM 375 C TYR A 23 5.432 2.496 -0.962 1.00 0.00 C ATOM 376 O TYR A 23 5.691 2.727 -2.144 1.00 0.00 O ATOM 377 CB TYR A 23 3.234 3.684 -0.853 1.00 0.00 C ATOM 378 CG TYR A 23 2.390 4.707 -0.143 1.00 0.00 C ATOM 379 CD1 TYR A 23 1.880 4.449 1.111 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.150 5.948 -0.706 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.163 5.396 1.793 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.418 6.898 -0.032 1.00 0.00 C ATOM 383 CZ TYR A 23 0.933 6.613 1.222 1.00 0.00 C ATOM 384 OH TYR A 23 0.238 7.556 1.918 1.00 0.00 O ATOM 0 H TYR A 23 5.655 5.099 -0.815 1.00 0.00 H new ATOM 0 HA TYR A 23 4.374 2.993 0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.413 4.014 -1.876 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.685 2.744 -0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.049 3.483 1.564 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.542 6.174 -1.687 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.781 5.180 2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.226 7.860 -0.484 1.00 0.00 H new ATOM 0 HH TYR A 23 0.158 8.369 1.377 1.00 0.00 H new ATOM 394 N GLU A 24 5.899 1.472 -0.318 1.00 0.00 N ATOM 395 CA GLU A 24 6.740 0.489 -0.955 1.00 0.00 C ATOM 396 C GLU A 24 6.030 -0.857 -0.936 1.00 0.00 C ATOM 397 O GLU A 24 5.825 -1.445 0.133 1.00 0.00 O ATOM 398 CB GLU A 24 8.072 0.403 -0.218 1.00 0.00 C ATOM 399 CG GLU A 24 8.866 1.710 -0.194 1.00 0.00 C ATOM 400 CD GLU A 24 10.089 1.623 0.682 1.00 0.00 C ATOM 401 OE1 GLU A 24 11.129 1.101 0.247 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.045 2.038 1.830 1.00 0.00 O ATOM 0 H GLU A 24 5.711 1.288 0.667 1.00 0.00 H new ATOM 0 HA GLU A 24 6.934 0.775 -1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.886 0.086 0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.682 -0.370 -0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.167 1.968 -1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.224 2.516 0.162 1.00 0.00 H new ATOM 409 N VAL A 25 5.623 -1.326 -2.088 1.00 0.00 N ATOM 410 CA VAL A 25 4.887 -2.571 -2.172 1.00 0.00 C ATOM 411 C VAL A 25 5.796 -3.748 -2.533 1.00 0.00 C ATOM 412 O VAL A 25 6.617 -3.665 -3.452 1.00 0.00 O ATOM 413 CB VAL A 25 3.656 -2.476 -3.145 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.063 -2.090 -4.561 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.862 -3.772 -3.158 1.00 0.00 C ATOM 0 H VAL A 25 5.787 -0.867 -2.984 1.00 0.00 H new ATOM 0 HA VAL A 25 4.488 -2.759 -1.175 1.00 0.00 H new ATOM 0 HB VAL A 25 3.019 -1.680 -2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.176 -2.038 -5.193 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.555 -1.118 -4.546 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.749 -2.838 -4.959 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.017 -3.674 -3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.504 -4.588 -3.489 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.495 -3.984 -2.154 1.00 0.00 H new ATOM 425 N HIS A 26 5.694 -4.803 -1.765 1.00 0.00 N ATOM 426 CA HIS A 26 6.426 -6.025 -2.019 1.00 0.00 C ATOM 427 C HIS A 26 5.471 -7.088 -2.503 1.00 0.00 C ATOM 428 O HIS A 26 4.491 -7.402 -1.814 1.00 0.00 O ATOM 429 CB HIS A 26 7.142 -6.530 -0.761 1.00 0.00 C ATOM 430 CG HIS A 26 8.271 -5.675 -0.270 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.603 -5.999 -0.427 1.00 0.00 N ATOM 432 CD2 HIS A 26 8.251 -4.520 0.436 1.00 0.00 C ATOM 433 CE1 HIS A 26 10.334 -5.068 0.174 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.563 -4.137 0.718 1.00 0.00 N ATOM 0 H HIS A 26 5.097 -4.842 -0.939 1.00 0.00 H new ATOM 0 HA HIS A 26 7.180 -5.812 -2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.408 -6.626 0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.528 -7.530 -0.961 1.00 0.00 H new ATOM 0 HD1 HIS A 26 9.964 -6.815 -0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.363 -3.982 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.413 -5.069 0.214 1.00 0.00 H new ATOM 442 N CYS A 27 5.734 -7.618 -3.662 1.00 0.00 N ATOM 443 CA CYS A 27 4.910 -8.648 -4.252 1.00 0.00 C ATOM 444 C CYS A 27 5.747 -9.864 -4.574 1.00 0.00 C ATOM 445 O CYS A 27 6.519 -9.834 -5.552 1.00 0.00 O ATOM 446 CB CYS A 27 4.186 -8.146 -5.506 1.00 0.00 C ATOM 447 SG CYS A 27 2.928 -6.861 -5.198 1.00 0.00 S ATOM 448 OXT CYS A 27 5.626 -10.879 -3.865 1.00 0.00 O ATOM 0 H CYS A 27 6.534 -7.349 -4.235 1.00 0.00 H new ATOM 0 HA CYS A 27 4.148 -8.924 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.926 -7.751 -6.202 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.707 -8.994 -5.996 1.00 0.00 H new