USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 NoAdj-H: A 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= -0.0589 (180deg=-0.292) USER MOD Single : A 14 SER OG : rot 116:sc= 0.174 USER MOD Single : A 17 SER OG : rot 81:sc= 1.16 USER MOD Single : A 20 GLN : amide:sc= 0.647 K(o=0.65,f=-0.19) USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= 0.617 (180deg=-0.378) USER MOD Single : A 25 ASN : amide:sc= 1.62 K(o=1.6,f=-0.061) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.932 -3.124 1.917 1.00 0.00 C HETATM 2 O ACE A 0 8.731 -4.028 2.726 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.153 -3.147 1.006 1.00 0.00 C HETATM 0 H1 ACE A 0 9.830 -3.153 -0.035 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.762 -2.262 1.192 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.741 -4.042 1.209 1.00 0.00 H new ATOM 7 N TYR A 1 8.106 -2.088 1.783 1.00 0.00 N ATOM 8 CA TYR A 1 6.897 -1.926 2.574 1.00 0.00 C ATOM 9 C TYR A 1 5.793 -2.751 1.919 1.00 0.00 C ATOM 10 O TYR A 1 5.539 -2.583 0.727 1.00 0.00 O ATOM 11 CB TYR A 1 6.513 -0.445 2.646 1.00 0.00 C ATOM 12 CG TYR A 1 7.556 0.425 3.315 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.596 0.518 4.718 1.00 0.00 C ATOM 14 CD2 TYR A 1 8.520 1.096 2.542 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.576 1.308 5.343 1.00 0.00 C ATOM 16 CE2 TYR A 1 9.482 1.907 3.167 1.00 0.00 C ATOM 17 CZ TYR A 1 9.514 2.008 4.567 1.00 0.00 C ATOM 18 OH TYR A 1 10.440 2.810 5.163 1.00 0.00 O ATOM 0 H TYR A 1 8.262 -1.333 1.115 1.00 0.00 H new ATOM 0 HA TYR A 1 7.054 -2.273 3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.339 -0.075 1.636 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.572 -0.349 3.187 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.873 -0.018 5.315 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.521 0.988 1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.608 1.377 6.420 1.00 0.00 H new ATOM 0 HE2 TYR A 1 10.197 2.453 2.570 1.00 0.00 H new ATOM 0 HH TYR A 1 11.010 3.217 4.478 1.00 0.00 H new ATOM 28 N LYS A 2 5.146 -3.634 2.687 1.00 0.00 N ATOM 29 CA LYS A 2 4.074 -4.490 2.197 1.00 0.00 C ATOM 30 C LYS A 2 2.727 -4.080 2.794 1.00 0.00 C ATOM 31 O LYS A 2 2.642 -3.647 3.940 1.00 0.00 O ATOM 32 CB LYS A 2 4.380 -5.972 2.454 1.00 0.00 C ATOM 33 CG LYS A 2 4.613 -6.314 3.933 1.00 0.00 C ATOM 34 CD LYS A 2 4.444 -7.824 4.142 1.00 0.00 C ATOM 35 CE LYS A 2 4.677 -8.203 5.607 1.00 0.00 C ATOM 36 NZ LYS A 2 4.385 -9.628 5.837 1.00 0.00 N ATOM 0 H LYS A 2 5.358 -3.772 3.675 1.00 0.00 H new ATOM 0 HA LYS A 2 4.008 -4.357 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.552 -6.574 2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.264 -6.254 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.613 -6.004 4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.907 -5.768 4.559 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.442 -8.127 3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.146 -8.364 3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.711 -7.991 5.881 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.045 -7.590 6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.551 -9.859 6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.392 -9.822 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.006 -10.210 5.240 1.00 0.00 H new ATOM 50 N CYS A 3 1.679 -4.227 1.985 1.00 0.00 N ATOM 51 CA CYS A 3 0.295 -3.913 2.310 1.00 0.00 C ATOM 52 C CYS A 3 -0.388 -4.974 3.170 1.00 0.00 C ATOM 53 O CYS A 3 -1.347 -4.672 3.876 1.00 0.00 O ATOM 54 CB CYS A 3 -0.443 -3.754 0.982 1.00 0.00 C ATOM 55 SG CYS A 3 -2.230 -3.675 1.094 1.00 0.00 S ATOM 0 H CYS A 3 1.781 -4.587 1.036 1.00 0.00 H new ATOM 0 HA CYS A 3 0.272 -3.002 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.087 -2.846 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.174 -4.589 0.335 1.00 0.00 H new ATOM 60 N GLY A 4 0.066 -6.228 3.119 1.00 0.00 N ATOM 61 CA GLY A 4 -0.544 -7.300 3.899 1.00 0.00 C ATOM 62 C GLY A 4 -1.824 -7.804 3.231 1.00 0.00 C ATOM 63 O GLY A 4 -1.961 -9.001 2.997 1.00 0.00 O ATOM 0 H GLY A 4 0.855 -6.524 2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.162 -8.123 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.771 -6.941 4.903 1.00 0.00 H new ATOM 67 N LEU A 5 -2.754 -6.901 2.897 1.00 0.00 N ATOM 68 CA LEU A 5 -4.005 -7.268 2.234 1.00 0.00 C ATOM 69 C LEU A 5 -3.679 -7.762 0.823 1.00 0.00 C ATOM 70 O LEU A 5 -4.283 -8.713 0.336 1.00 0.00 O ATOM 71 CB LEU A 5 -4.952 -6.058 2.170 1.00 0.00 C ATOM 72 CG LEU A 5 -5.313 -5.463 3.541 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.138 -4.188 3.329 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.117 -6.452 4.394 1.00 0.00 C ATOM 0 H LEU A 5 -2.659 -5.902 3.079 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.504 -8.057 2.797 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.490 -5.282 1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.870 -6.356 1.664 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.387 -5.239 4.071 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.399 -3.758 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.553 -3.467 2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.049 -4.431 2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.353 -5.995 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.042 -6.710 3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.528 -7.355 4.556 1.00 0.00 H new ATOM 86 N CYS A 6 -2.702 -7.120 0.178 1.00 0.00 N ATOM 87 CA CYS A 6 -2.196 -7.480 -1.136 1.00 0.00 C ATOM 88 C CYS A 6 -0.707 -7.131 -1.119 1.00 0.00 C ATOM 89 O CYS A 6 -0.320 -6.026 -1.473 1.00 0.00 O ATOM 90 CB CYS A 6 -3.009 -6.810 -2.253 1.00 0.00 C ATOM 91 SG CYS A 6 -2.776 -5.043 -2.573 1.00 0.00 S ATOM 0 H CYS A 6 -2.229 -6.308 0.575 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.308 -8.542 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.795 -7.343 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.064 -6.967 -2.031 1.00 0.00 H new ATOM 96 N GLU A 7 0.117 -8.075 -0.648 1.00 0.00 N ATOM 97 CA GLU A 7 1.558 -7.998 -0.407 1.00 0.00 C ATOM 98 C GLU A 7 2.466 -7.582 -1.579 1.00 0.00 C ATOM 99 O GLU A 7 3.395 -8.288 -1.962 1.00 0.00 O ATOM 100 CB GLU A 7 2.018 -9.302 0.266 1.00 0.00 C ATOM 101 CG GLU A 7 1.629 -10.565 -0.524 1.00 0.00 C ATOM 102 CD GLU A 7 2.321 -11.817 0.013 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.534 -11.868 1.244 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.617 -12.703 -0.817 1.00 0.00 O ATOM 0 H GLU A 7 -0.245 -8.997 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 7 1.688 -7.142 0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.101 -9.277 0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.586 -9.359 1.265 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.549 -10.701 -0.479 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.890 -10.430 -1.574 1.00 0.00 H new ATOM 111 N ARG A 8 2.220 -6.393 -2.112 1.00 0.00 N ATOM 112 CA ARG A 8 3.008 -5.749 -3.144 1.00 0.00 C ATOM 113 C ARG A 8 4.145 -5.057 -2.389 1.00 0.00 C ATOM 114 O ARG A 8 3.884 -4.321 -1.439 1.00 0.00 O ATOM 115 CB ARG A 8 2.125 -4.736 -3.882 1.00 0.00 C ATOM 116 CG ARG A 8 0.999 -5.413 -4.676 1.00 0.00 C ATOM 117 CD ARG A 8 -0.065 -4.396 -5.106 1.00 0.00 C ATOM 118 NE ARG A 8 0.500 -3.343 -5.962 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.219 -2.396 -6.579 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.545 -2.349 -6.434 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.394 -1.494 -7.345 1.00 0.00 N ATOM 0 H ARG A 8 1.424 -5.826 -1.819 1.00 0.00 H new ATOM 0 HA ARG A 8 3.397 -6.440 -3.892 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.692 -4.042 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.742 -4.147 -4.561 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.415 -5.903 -5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.538 -6.191 -4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.864 -4.910 -5.641 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.514 -3.944 -4.222 1.00 0.00 H new ATOM 0 HE ARG A 8 1.511 -3.333 -6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.019 -3.038 -5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.084 -1.624 -6.908 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.407 -1.526 -7.460 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.150 -0.771 -7.817 1.00 0.00 H new ATOM 135 N SER A 9 5.395 -5.302 -2.781 1.00 0.00 N ATOM 136 CA SER A 9 6.561 -4.736 -2.112 1.00 0.00 C ATOM 137 C SER A 9 6.865 -3.331 -2.638 1.00 0.00 C ATOM 138 O SER A 9 7.534 -3.191 -3.658 1.00 0.00 O ATOM 139 CB SER A 9 7.756 -5.672 -2.314 1.00 0.00 C ATOM 140 OG SER A 9 7.460 -6.947 -1.773 1.00 0.00 O ATOM 0 H SER A 9 5.626 -5.901 -3.574 1.00 0.00 H new ATOM 0 HA SER A 9 6.356 -4.643 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.985 -5.761 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.641 -5.258 -1.831 1.00 0.00 H new ATOM 0 HG SER A 9 8.226 -7.544 -1.905 1.00 0.00 H new ATOM 146 N PHE A 10 6.389 -2.294 -1.946 1.00 0.00 N ATOM 147 CA PHE A 10 6.627 -0.910 -2.336 1.00 0.00 C ATOM 148 C PHE A 10 7.972 -0.449 -1.780 1.00 0.00 C ATOM 149 O PHE A 10 8.299 -0.721 -0.627 1.00 0.00 O ATOM 150 CB PHE A 10 5.517 -0.011 -1.792 1.00 0.00 C ATOM 151 CG PHE A 10 4.123 -0.387 -2.258 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.658 0.023 -3.522 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.323 -1.219 -1.460 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.408 -0.421 -3.990 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.101 -1.711 -1.951 1.00 0.00 C ATOM 156 CZ PHE A 10 1.639 -1.307 -3.215 1.00 0.00 C ATOM 0 H PHE A 10 5.828 -2.394 -1.100 1.00 0.00 H new ATOM 0 HA PHE A 10 6.636 -0.845 -3.424 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.543 -0.040 -0.703 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.721 1.018 -2.088 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.261 0.679 -4.133 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.647 -1.483 -0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.038 -0.081 -4.946 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.518 -2.399 -1.357 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.696 -1.676 -3.590 1.00 0.00 H new ATOM 166 N VAL A 11 8.755 0.265 -2.591 1.00 0.00 N ATOM 167 CA VAL A 11 10.047 0.782 -2.219 1.00 0.00 C ATOM 168 C VAL A 11 9.913 1.790 -1.071 1.00 0.00 C ATOM 169 O VAL A 11 10.724 1.780 -0.149 1.00 0.00 O ATOM 170 CB VAL A 11 10.635 1.394 -3.501 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.878 2.209 -3.193 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.989 0.298 -4.518 1.00 0.00 C ATOM 0 H VAL A 11 8.489 0.499 -3.548 1.00 0.00 H new ATOM 0 HA VAL A 11 10.715 0.009 -1.838 1.00 0.00 H new ATOM 0 HB VAL A 11 9.875 2.049 -3.928 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.274 2.631 -4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.623 3.016 -2.506 1.00 0.00 H new ATOM 0 HG13 VAL A 11 12.630 1.566 -2.735 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.403 0.755 -5.417 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.725 -0.378 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.090 -0.262 -4.777 1.00 0.00 H new ATOM 182 N GLU A 12 8.898 2.661 -1.131 1.00 0.00 N ATOM 183 CA GLU A 12 8.652 3.700 -0.142 1.00 0.00 C ATOM 184 C GLU A 12 7.270 3.551 0.499 1.00 0.00 C ATOM 185 O GLU A 12 6.307 3.122 -0.142 1.00 0.00 O ATOM 186 CB GLU A 12 8.843 5.081 -0.784 1.00 0.00 C ATOM 187 CG GLU A 12 8.074 5.247 -2.103 1.00 0.00 C ATOM 188 CD GLU A 12 8.206 6.668 -2.641 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.274 6.958 -3.221 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.239 7.438 -2.451 1.00 0.00 O ATOM 0 H GLU A 12 8.214 2.657 -1.888 1.00 0.00 H new ATOM 0 HA GLU A 12 9.377 3.595 0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.518 5.849 -0.082 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.905 5.246 -0.967 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.453 4.539 -2.840 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.022 5.011 -1.946 1.00 0.00 H new ATOM 197 N LYS A 13 7.184 3.924 1.780 1.00 0.00 N ATOM 198 CA LYS A 13 5.955 3.872 2.553 1.00 0.00 C ATOM 199 C LYS A 13 4.883 4.761 1.925 1.00 0.00 C ATOM 200 O LYS A 13 3.707 4.414 1.968 1.00 0.00 O ATOM 201 CB LYS A 13 6.237 4.250 4.015 1.00 0.00 C ATOM 202 CG LYS A 13 4.938 4.402 4.828 1.00 0.00 C ATOM 203 CD LYS A 13 5.182 4.480 6.343 1.00 0.00 C ATOM 204 CE LYS A 13 5.548 3.132 6.977 1.00 0.00 C ATOM 205 NZ LYS A 13 4.483 2.128 6.801 1.00 0.00 N ATOM 0 H LYS A 13 7.982 4.274 2.310 1.00 0.00 H new ATOM 0 HA LYS A 13 5.568 2.853 2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.865 3.486 4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.797 5.184 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.416 5.302 4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.282 3.558 4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.984 5.193 6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.286 4.868 6.827 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.472 2.762 6.532 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.741 3.273 8.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.648 1.330 7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.561 2.559 7.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.487 1.786 5.819 1.00 0.00 H new ATOM 219 N SER A 14 5.261 5.904 1.349 1.00 0.00 N ATOM 220 CA SER A 14 4.339 6.836 0.723 1.00 0.00 C ATOM 221 C SER A 14 3.461 6.115 -0.303 1.00 0.00 C ATOM 222 O SER A 14 2.234 6.210 -0.264 1.00 0.00 O ATOM 223 CB SER A 14 5.154 7.971 0.080 1.00 0.00 C ATOM 224 OG SER A 14 6.486 7.961 0.577 1.00 0.00 O ATOM 0 H SER A 14 6.234 6.207 1.307 1.00 0.00 H new ATOM 0 HA SER A 14 3.668 7.261 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.162 7.854 -1.004 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.685 8.932 0.294 1.00 0.00 H new ATOM 0 HG SER A 14 7.107 7.771 -0.157 1.00 0.00 H new ATOM 230 N ALA A 15 4.112 5.381 -1.212 1.00 0.00 N ATOM 231 CA ALA A 15 3.441 4.628 -2.258 1.00 0.00 C ATOM 232 C ALA A 15 2.478 3.625 -1.629 1.00 0.00 C ATOM 233 O ALA A 15 1.300 3.604 -1.972 1.00 0.00 O ATOM 234 CB ALA A 15 4.474 3.934 -3.151 1.00 0.00 C ATOM 0 H ALA A 15 5.128 5.297 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 15 2.863 5.306 -2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.961 3.372 -3.932 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.121 4.683 -3.608 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.076 3.253 -2.550 1.00 0.00 H new ATOM 240 N LEU A 16 2.969 2.801 -0.700 1.00 0.00 N ATOM 241 CA LEU A 16 2.176 1.811 -0.010 1.00 0.00 C ATOM 242 C LEU A 16 0.944 2.431 0.653 1.00 0.00 C ATOM 243 O LEU A 16 -0.168 1.910 0.541 1.00 0.00 O ATOM 244 CB LEU A 16 3.119 1.153 1.000 1.00 0.00 C ATOM 245 CG LEU A 16 2.537 0.078 1.914 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.796 0.669 3.104 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.604 -0.925 1.241 1.00 0.00 C ATOM 0 H LEU A 16 3.947 2.813 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 16 1.772 1.070 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.948 0.711 0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.538 1.938 1.629 1.00 0.00 H new ATOM 0 HG LEU A 16 3.428 -0.463 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.401 -0.136 3.723 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.482 1.277 3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.974 1.290 2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.248 -1.643 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.754 -0.398 0.809 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.143 -1.452 0.453 1.00 0.00 H new ATOM 259 N SER A 17 1.144 3.549 1.354 1.00 0.00 N ATOM 260 CA SER A 17 0.085 4.259 2.054 1.00 0.00 C ATOM 261 C SER A 17 -0.965 4.701 1.040 1.00 0.00 C ATOM 262 O SER A 17 -2.145 4.393 1.188 1.00 0.00 O ATOM 263 CB SER A 17 0.663 5.448 2.829 1.00 0.00 C ATOM 264 OG SER A 17 1.668 5.003 3.718 1.00 0.00 O ATOM 0 H SER A 17 2.060 3.988 1.449 1.00 0.00 H new ATOM 0 HA SER A 17 -0.389 3.602 2.783 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.078 6.178 2.134 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.129 5.950 3.384 1.00 0.00 H new ATOM 0 HG SER A 17 2.506 4.876 3.227 1.00 0.00 H new ATOM 270 N ARG A 18 -0.525 5.407 -0.005 1.00 0.00 N ATOM 271 CA ARG A 18 -1.410 5.870 -1.063 1.00 0.00 C ATOM 272 C ARG A 18 -2.154 4.677 -1.672 1.00 0.00 C ATOM 273 O ARG A 18 -3.341 4.762 -1.979 1.00 0.00 O ATOM 274 CB ARG A 18 -0.577 6.611 -2.119 1.00 0.00 C ATOM 275 CG ARG A 18 -1.458 7.398 -3.098 1.00 0.00 C ATOM 276 CD ARG A 18 -0.625 7.941 -4.265 1.00 0.00 C ATOM 277 NE ARG A 18 0.473 8.802 -3.800 1.00 0.00 N ATOM 278 CZ ARG A 18 1.484 9.230 -4.567 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.527 8.923 -5.865 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.456 9.969 -4.032 1.00 0.00 N ATOM 0 H ARG A 18 0.452 5.670 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.155 6.558 -0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.113 7.294 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.028 5.893 -2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.250 6.754 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.942 8.223 -2.576 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.216 7.109 -4.838 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.269 8.506 -4.939 1.00 0.00 H new ATOM 0 HE ARG A 18 0.464 9.094 -2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.786 8.358 -6.280 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.301 9.253 -6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.429 10.207 -3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.227 10.296 -4.614 1.00 0.00 H new ATOM 294 N HIS A 19 -1.451 3.556 -1.839 1.00 0.00 N ATOM 295 CA HIS A 19 -2.003 2.349 -2.421 1.00 0.00 C ATOM 296 C HIS A 19 -3.179 1.804 -1.607 1.00 0.00 C ATOM 297 O HIS A 19 -4.077 1.208 -2.200 1.00 0.00 O ATOM 298 CB HIS A 19 -0.880 1.330 -2.672 1.00 0.00 C ATOM 299 CG HIS A 19 -1.398 -0.071 -2.793 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.172 -0.552 -3.822 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.547 -0.918 -1.730 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.780 -1.662 -3.377 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.452 -1.904 -2.100 1.00 0.00 N ATOM 0 H HIS A 19 -0.472 3.468 -1.568 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.436 2.584 -3.393 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.347 1.598 -3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.159 1.379 -1.856 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.267 -0.141 -4.751 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.050 -0.835 -0.775 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.443 -2.277 -3.967 1.00 0.00 H new ATOM 311 N GLN A 20 -3.218 1.991 -0.281 1.00 0.00 N ATOM 312 CA GLN A 20 -4.323 1.456 0.502 1.00 0.00 C ATOM 313 C GLN A 20 -5.687 1.824 -0.066 1.00 0.00 C ATOM 314 O GLN A 20 -6.602 1.019 0.056 1.00 0.00 O ATOM 315 CB GLN A 20 -4.252 1.888 1.964 1.00 0.00 C ATOM 316 CG GLN A 20 -2.942 1.476 2.614 1.00 0.00 C ATOM 317 CD GLN A 20 -2.630 0.002 2.454 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.248 -0.851 3.082 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.662 -0.294 1.601 1.00 0.00 N ATOM 0 H GLN A 20 -2.513 2.497 0.255 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.213 0.373 0.445 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.365 2.970 2.029 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.084 1.448 2.513 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.130 2.061 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.979 1.719 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.177 0.451 1.102 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.402 -1.267 1.443 1.00 0.00 H new ATOM 328 N ARG A 21 -5.815 3.007 -0.679 1.00 0.00 N ATOM 329 CA ARG A 21 -7.044 3.515 -1.281 1.00 0.00 C ATOM 330 C ARG A 21 -7.909 2.442 -1.952 1.00 0.00 C ATOM 331 O ARG A 21 -9.134 2.524 -1.862 1.00 0.00 O ATOM 332 CB ARG A 21 -6.701 4.615 -2.297 1.00 0.00 C ATOM 333 CG ARG A 21 -6.302 5.956 -1.657 1.00 0.00 C ATOM 334 CD ARG A 21 -7.420 6.588 -0.818 1.00 0.00 C ATOM 335 NE ARG A 21 -8.703 6.596 -1.539 1.00 0.00 N ATOM 336 CZ ARG A 21 -9.912 6.560 -0.963 1.00 0.00 C ATOM 337 NH1 ARG A 21 -10.044 6.649 0.358 1.00 0.00 N ATOM 338 NH2 ARG A 21 -11.005 6.428 -1.714 1.00 0.00 N ATOM 0 H ARG A 21 -5.034 3.657 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.642 3.911 -0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.884 4.269 -2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.561 4.776 -2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.427 5.803 -1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.010 6.652 -2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.531 6.036 0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.144 7.609 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.669 6.632 -2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.217 6.746 0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.972 6.620 0.781 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.921 6.354 -2.728 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.925 6.401 -1.275 1.00 0.00 H new ATOM 352 N VAL A 22 -7.302 1.449 -2.619 1.00 0.00 N ATOM 353 CA VAL A 22 -8.063 0.396 -3.291 1.00 0.00 C ATOM 354 C VAL A 22 -9.005 -0.333 -2.318 1.00 0.00 C ATOM 355 O VAL A 22 -10.139 -0.644 -2.680 1.00 0.00 O ATOM 356 CB VAL A 22 -7.154 -0.591 -4.055 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.011 0.073 -4.814 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.487 -1.621 -3.151 1.00 0.00 C ATOM 0 H VAL A 22 -6.290 1.357 -2.705 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.685 0.888 -4.039 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.855 -1.058 -4.746 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.421 -0.689 -5.323 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.417 0.768 -5.549 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.376 0.616 -4.114 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.863 -2.283 -3.752 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.869 -1.111 -2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.252 -2.207 -2.641 1.00 0.00 H new ATOM 368 N HIS A 23 -8.540 -0.603 -1.092 1.00 0.00 N ATOM 369 CA HIS A 23 -9.301 -1.299 -0.052 1.00 0.00 C ATOM 370 C HIS A 23 -9.821 -0.286 0.948 1.00 0.00 C ATOM 371 O HIS A 23 -10.996 -0.277 1.308 1.00 0.00 O ATOM 372 CB HIS A 23 -8.433 -2.289 0.745 1.00 0.00 C ATOM 373 CG HIS A 23 -7.220 -2.805 0.037 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.209 -3.893 -0.801 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.945 -2.310 0.152 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.945 -4.059 -1.206 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.135 -3.159 -0.633 1.00 0.00 N ATOM 0 H HIS A 23 -7.603 -0.337 -0.791 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.101 -1.840 -0.557 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.114 -1.803 1.667 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.053 -3.139 1.031 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.011 -4.465 -1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.628 -1.450 0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.621 -4.818 -1.903 1.00 0.00 H new ATOM 385 N LYS A 24 -8.898 0.554 1.418 1.00 0.00 N ATOM 386 CA LYS A 24 -9.123 1.559 2.425 1.00 0.00 C ATOM 387 C LYS A 24 -9.884 2.736 1.789 1.00 0.00 C ATOM 388 O LYS A 24 -9.409 3.869 1.768 1.00 0.00 O ATOM 389 CB LYS A 24 -7.791 1.938 3.096 1.00 0.00 C ATOM 390 CG LYS A 24 -7.917 2.274 4.595 1.00 0.00 C ATOM 391 CD LYS A 24 -8.820 3.462 4.968 1.00 0.00 C ATOM 392 CE LYS A 24 -8.121 4.827 4.904 1.00 0.00 C ATOM 393 NZ LYS A 24 -7.547 5.105 3.577 1.00 0.00 N ATOM 0 H LYS A 24 -7.934 0.541 1.084 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.753 1.185 3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.088 1.113 2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.366 2.797 2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.290 1.389 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.918 2.472 4.983 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.680 3.475 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.204 3.310 5.977 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.836 5.610 5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.330 4.862 5.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.410 6.130 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.631 4.622 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.194 4.760 2.840 1.00 0.00 H new ATOM 407 N ASN A 25 -11.072 2.457 1.249 1.00 0.00 N ATOM 408 CA ASN A 25 -11.911 3.422 0.553 1.00 0.00 C ATOM 409 C ASN A 25 -12.385 4.524 1.500 1.00 0.00 C ATOM 410 O ASN A 25 -12.478 5.687 1.111 1.00 0.00 O ATOM 411 CB ASN A 25 -13.123 2.729 -0.095 1.00 0.00 C ATOM 412 CG ASN A 25 -12.809 1.500 -0.954 1.00 0.00 C ATOM 413 OD1 ASN A 25 -13.652 0.620 -1.080 1.00 0.00 O ATOM 414 ND2 ASN A 25 -11.624 1.406 -1.550 1.00 0.00 N ATOM 0 H ASN A 25 -11.485 1.525 1.288 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.306 3.877 -0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -13.812 2.430 0.695 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -13.646 3.458 -0.715 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.405 0.591 -2.123 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.934 2.149 -1.434 1.00 0.00 H new HETATM 421 N NH2 A 26 -12.696 4.172 2.746 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.177 -3.385 -0.992 1.00 0.00 ZN