USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 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+ 164:sc= 0.912 (180deg=0.734) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -121:sc= -0.0452 (180deg=-0.952) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0227 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.584 F(o=-2.6,f=-0.58) USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.055) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.154 F(o=-0.45,f=0.15) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.202 -2.688 2.705 1.00 0.00 C HETATM 2 O ACE A 0 9.029 -3.379 3.708 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.531 -2.717 1.961 1.00 0.00 C HETATM 0 H1 ACE A 0 10.367 -3.047 0.935 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.966 -1.718 1.955 1.00 0.00 H new HETATM 0 H3 ACE A 0 11.212 -3.407 2.460 1.00 0.00 H new ATOM 7 N TYR A 1 8.256 -1.892 2.208 1.00 0.00 N ATOM 8 CA TYR A 1 6.929 -1.753 2.787 1.00 0.00 C ATOM 9 C TYR A 1 5.999 -2.723 2.062 1.00 0.00 C ATOM 10 O TYR A 1 6.268 -3.095 0.919 1.00 0.00 O ATOM 11 CB TYR A 1 6.458 -0.298 2.668 1.00 0.00 C ATOM 12 CG TYR A 1 7.297 0.675 3.474 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.531 1.126 2.969 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.891 1.058 4.766 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.342 1.973 3.743 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.710 1.893 5.544 1.00 0.00 C ATOM 17 CZ TYR A 1 8.933 2.354 5.030 1.00 0.00 C ATOM 18 OH TYR A 1 9.716 3.196 5.763 1.00 0.00 O ATOM 0 H TYR A 1 8.397 -1.317 1.377 1.00 0.00 H new ATOM 0 HA TYR A 1 6.933 -1.996 3.849 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.479 -0.002 1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.421 -0.232 2.997 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.855 0.821 1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.948 0.709 5.160 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.281 2.331 3.347 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.399 2.181 6.538 1.00 0.00 H new ATOM 0 HH TYR A 1 9.293 3.364 6.631 1.00 0.00 H new ATOM 28 N LYS A 2 4.911 -3.140 2.715 1.00 0.00 N ATOM 29 CA LYS A 2 3.968 -4.082 2.141 1.00 0.00 C ATOM 30 C LYS A 2 2.542 -3.755 2.575 1.00 0.00 C ATOM 31 O LYS A 2 2.322 -3.260 3.679 1.00 0.00 O ATOM 32 CB LYS A 2 4.361 -5.538 2.447 1.00 0.00 C ATOM 33 CG LYS A 2 4.530 -5.886 3.939 1.00 0.00 C ATOM 34 CD LYS A 2 5.894 -5.538 4.564 1.00 0.00 C ATOM 35 CE LYS A 2 7.059 -6.320 3.944 1.00 0.00 C ATOM 36 NZ LYS A 2 8.320 -6.035 4.647 1.00 0.00 N ATOM 0 H LYS A 2 4.666 -2.830 3.655 1.00 0.00 H new ATOM 0 HA LYS A 2 4.004 -3.980 1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.603 -6.196 2.023 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.297 -5.758 1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.753 -5.370 4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.358 -6.955 4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.078 -4.470 4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.858 -5.740 5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.848 -7.389 3.987 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.158 -6.057 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.026 -6.758 4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.671 -5.098 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.156 -6.048 5.674 1.00 0.00 H new ATOM 50 N CYS A 3 1.580 -4.030 1.692 1.00 0.00 N ATOM 51 CA CYS A 3 0.167 -3.779 1.924 1.00 0.00 C ATOM 52 C CYS A 3 -0.473 -4.892 2.745 1.00 0.00 C ATOM 53 O CYS A 3 -0.656 -5.993 2.239 1.00 0.00 O ATOM 54 CB CYS A 3 -0.542 -3.686 0.576 1.00 0.00 C ATOM 55 SG CYS A 3 -2.323 -3.556 0.739 1.00 0.00 S ATOM 0 H CYS A 3 1.771 -4.442 0.779 1.00 0.00 H new ATOM 0 HA CYS A 3 0.070 -2.848 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.167 -2.819 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.299 -4.566 -0.019 1.00 0.00 H new ATOM 60 N GLY A 4 -0.844 -4.620 3.997 1.00 0.00 N ATOM 61 CA GLY A 4 -1.488 -5.602 4.867 1.00 0.00 C ATOM 62 C GLY A 4 -2.717 -6.281 4.243 1.00 0.00 C ATOM 63 O GLY A 4 -3.086 -7.375 4.658 1.00 0.00 O ATOM 0 H GLY A 4 -0.705 -3.710 4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.760 -6.368 5.135 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.788 -5.110 5.792 1.00 0.00 H new ATOM 67 N LEU A 5 -3.356 -5.635 3.261 1.00 0.00 N ATOM 68 CA LEU A 5 -4.539 -6.143 2.578 1.00 0.00 C ATOM 69 C LEU A 5 -4.219 -6.944 1.307 1.00 0.00 C ATOM 70 O LEU A 5 -5.102 -7.658 0.838 1.00 0.00 O ATOM 71 CB LEU A 5 -5.479 -4.976 2.230 1.00 0.00 C ATOM 72 CG LEU A 5 -5.912 -4.123 3.435 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.731 -2.927 2.938 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.754 -4.931 4.430 1.00 0.00 C ATOM 0 H LEU A 5 -3.054 -4.724 2.915 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.022 -6.834 3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.983 -4.331 1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.370 -5.376 1.745 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.012 -3.786 3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.040 -2.319 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.123 -2.324 2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.614 -3.285 2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.040 -4.293 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.651 -5.300 3.932 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.171 -5.774 4.800 1.00 0.00 H new ATOM 86 N CYS A 6 -3.012 -6.849 0.723 1.00 0.00 N ATOM 87 CA CYS A 6 -2.725 -7.585 -0.521 1.00 0.00 C ATOM 88 C CYS A 6 -1.237 -7.825 -0.810 1.00 0.00 C ATOM 89 O CYS A 6 -0.868 -8.142 -1.937 1.00 0.00 O ATOM 90 CB CYS A 6 -3.413 -6.920 -1.724 1.00 0.00 C ATOM 91 SG CYS A 6 -2.553 -5.499 -2.437 1.00 0.00 S ATOM 0 H CYS A 6 -2.239 -6.287 1.079 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.144 -8.578 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.544 -7.670 -2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.409 -6.601 -1.418 1.00 0.00 H new ATOM 96 N GLU A 7 -0.393 -7.690 0.213 1.00 0.00 N ATOM 97 CA GLU A 7 1.048 -7.891 0.252 1.00 0.00 C ATOM 98 C GLU A 7 1.840 -7.498 -0.999 1.00 0.00 C ATOM 99 O GLU A 7 2.832 -8.144 -1.329 1.00 0.00 O ATOM 100 CB GLU A 7 1.370 -9.314 0.740 1.00 0.00 C ATOM 101 CG GLU A 7 0.808 -9.623 2.140 1.00 0.00 C ATOM 102 CD GLU A 7 -0.705 -9.839 2.154 1.00 0.00 C ATOM 103 OE1 GLU A 7 -1.126 -10.930 1.711 1.00 0.00 O ATOM 104 OE2 GLU A 7 -1.410 -8.905 2.590 1.00 0.00 O ATOM 0 H GLU A 7 -0.743 -7.407 1.128 1.00 0.00 H new ATOM 0 HA GLU A 7 1.411 -7.161 0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.967 -10.034 0.028 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.451 -9.450 0.753 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.298 -10.514 2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.056 -8.802 2.812 1.00 0.00 H new ATOM 111 N ARG A 8 1.447 -6.420 -1.677 1.00 0.00 N ATOM 112 CA ARG A 8 2.227 -5.905 -2.785 1.00 0.00 C ATOM 113 C ARG A 8 3.422 -5.209 -2.131 1.00 0.00 C ATOM 114 O ARG A 8 3.266 -4.593 -1.077 1.00 0.00 O ATOM 115 CB ARG A 8 1.394 -4.935 -3.629 1.00 0.00 C ATOM 116 CG ARG A 8 0.406 -5.686 -4.526 1.00 0.00 C ATOM 117 CD ARG A 8 -0.451 -4.679 -5.301 1.00 0.00 C ATOM 118 NE ARG A 8 -1.464 -5.363 -6.115 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.212 -4.772 -7.057 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.064 -3.473 -7.325 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.108 -5.488 -7.736 1.00 0.00 N ATOM 0 H ARG A 8 0.597 -5.894 -1.475 1.00 0.00 H new ATOM 0 HA ARG A 8 2.549 -6.689 -3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.849 -4.255 -2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.055 -4.324 -4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.946 -6.330 -5.220 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.231 -6.332 -3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.939 -3.999 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.187 -4.072 -5.943 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.609 -6.359 -5.952 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.377 -2.921 -6.811 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.638 -3.032 -8.044 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.222 -6.482 -7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.679 -5.042 -8.454 1.00 0.00 H new ATOM 135 N SER A 9 4.599 -5.331 -2.737 1.00 0.00 N ATOM 136 CA SER A 9 5.842 -4.756 -2.241 1.00 0.00 C ATOM 137 C SER A 9 6.013 -3.311 -2.715 1.00 0.00 C ATOM 138 O SER A 9 5.851 -3.043 -3.905 1.00 0.00 O ATOM 139 CB SER A 9 7.014 -5.606 -2.745 1.00 0.00 C ATOM 140 OG SER A 9 6.764 -6.974 -2.486 1.00 0.00 O ATOM 0 H SER A 9 4.716 -5.846 -3.609 1.00 0.00 H new ATOM 0 HA SER A 9 5.817 -4.750 -1.151 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.155 -5.449 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.936 -5.297 -2.254 1.00 0.00 H new ATOM 0 HG SER A 9 7.516 -7.511 -2.812 1.00 0.00 H new ATOM 146 N PHE A 10 6.358 -2.396 -1.805 1.00 0.00 N ATOM 147 CA PHE A 10 6.585 -0.986 -2.098 1.00 0.00 C ATOM 148 C PHE A 10 7.943 -0.561 -1.550 1.00 0.00 C ATOM 149 O PHE A 10 8.222 -0.740 -0.365 1.00 0.00 O ATOM 150 CB PHE A 10 5.475 -0.146 -1.470 1.00 0.00 C ATOM 151 CG PHE A 10 4.103 -0.504 -1.995 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.684 -0.026 -3.249 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.334 -1.467 -1.321 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.497 -0.508 -3.826 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.176 -1.990 -1.923 1.00 0.00 C ATOM 156 CZ PHE A 10 1.750 -1.502 -3.170 1.00 0.00 C ATOM 0 H PHE A 10 6.489 -2.626 -0.820 1.00 0.00 H new ATOM 0 HA PHE A 10 6.576 -0.832 -3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.492 -0.280 -0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.670 0.909 -1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.275 0.713 -3.770 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.632 -1.806 -0.340 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.159 -0.115 -4.773 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.614 -2.767 -1.427 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.850 -1.890 -3.624 1.00 0.00 H new ATOM 166 N VAL A 11 8.789 0.000 -2.416 1.00 0.00 N ATOM 167 CA VAL A 11 10.119 0.458 -2.089 1.00 0.00 C ATOM 168 C VAL A 11 10.136 1.454 -0.921 1.00 0.00 C ATOM 169 O VAL A 11 11.052 1.413 -0.103 1.00 0.00 O ATOM 170 CB VAL A 11 10.741 0.997 -3.388 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.285 2.412 -3.762 1.00 0.00 C ATOM 172 CG2 VAL A 11 12.256 0.929 -3.293 1.00 0.00 C ATOM 0 H VAL A 11 8.548 0.148 -3.396 1.00 0.00 H new ATOM 0 HA VAL A 11 10.728 -0.365 -1.715 1.00 0.00 H new ATOM 0 HB VAL A 11 10.383 0.356 -4.193 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.769 2.717 -4.690 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.203 2.422 -3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.557 3.104 -2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.696 1.311 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.595 1.533 -2.451 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.565 -0.106 -3.145 1.00 0.00 H new ATOM 182 N GLU A 12 9.136 2.340 -0.832 1.00 0.00 N ATOM 183 CA GLU A 12 9.042 3.327 0.232 1.00 0.00 C ATOM 184 C GLU A 12 7.576 3.560 0.624 1.00 0.00 C ATOM 185 O GLU A 12 6.660 3.268 -0.145 1.00 0.00 O ATOM 186 CB GLU A 12 9.843 4.589 -0.131 1.00 0.00 C ATOM 187 CG GLU A 12 9.314 5.363 -1.347 1.00 0.00 C ATOM 188 CD GLU A 12 8.026 6.111 -1.041 1.00 0.00 C ATOM 189 OE1 GLU A 12 7.961 6.714 0.052 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.108 6.032 -1.884 1.00 0.00 O ATOM 0 H GLU A 12 8.369 2.386 -1.503 1.00 0.00 H new ATOM 0 HA GLU A 12 9.513 2.953 1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.852 5.257 0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.877 4.303 -0.323 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.072 6.071 -1.681 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.141 4.669 -2.169 1.00 0.00 H new ATOM 197 N LYS A 13 7.375 4.077 1.838 1.00 0.00 N ATOM 198 CA LYS A 13 6.077 4.323 2.453 1.00 0.00 C ATOM 199 C LYS A 13 5.047 5.079 1.604 1.00 0.00 C ATOM 200 O LYS A 13 3.925 4.602 1.456 1.00 0.00 O ATOM 201 CB LYS A 13 6.261 4.974 3.832 1.00 0.00 C ATOM 202 CG LYS A 13 6.959 6.344 3.809 1.00 0.00 C ATOM 203 CD LYS A 13 7.419 6.808 5.200 1.00 0.00 C ATOM 204 CE LYS A 13 6.270 7.055 6.189 1.00 0.00 C ATOM 205 NZ LYS A 13 5.840 5.822 6.873 1.00 0.00 N ATOM 0 H LYS A 13 8.150 4.346 2.443 1.00 0.00 H new ATOM 0 HA LYS A 13 5.629 3.335 2.556 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.282 5.088 4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.838 4.298 4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.822 6.295 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.278 7.086 3.392 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.090 6.057 5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.996 7.727 5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.585 7.788 6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.422 7.486 5.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.833 5.649 6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.403 5.019 6.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.980 5.927 7.898 1.00 0.00 H new ATOM 219 N SER A 14 5.383 6.256 1.063 1.00 0.00 N ATOM 220 CA SER A 14 4.435 7.081 0.325 1.00 0.00 C ATOM 221 C SER A 14 3.686 6.301 -0.756 1.00 0.00 C ATOM 222 O SER A 14 2.463 6.401 -0.847 1.00 0.00 O ATOM 223 CB SER A 14 5.144 8.319 -0.228 1.00 0.00 C ATOM 224 OG SER A 14 5.949 8.880 0.794 1.00 0.00 O ATOM 0 H SER A 14 6.318 6.657 1.127 1.00 0.00 H new ATOM 0 HA SER A 14 3.663 7.411 1.020 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.758 8.050 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.413 9.049 -0.576 1.00 0.00 H new ATOM 0 HG SER A 14 6.409 9.673 0.449 1.00 0.00 H new ATOM 230 N ALA A 15 4.411 5.521 -1.561 1.00 0.00 N ATOM 231 CA ALA A 15 3.827 4.698 -2.608 1.00 0.00 C ATOM 232 C ALA A 15 2.771 3.766 -2.013 1.00 0.00 C ATOM 233 O ALA A 15 1.674 3.641 -2.549 1.00 0.00 O ATOM 234 CB ALA A 15 4.927 3.904 -3.317 1.00 0.00 C ATOM 0 H ALA A 15 5.426 5.446 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 15 3.338 5.338 -3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.484 3.289 -4.101 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.646 4.594 -3.760 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.435 3.263 -2.596 1.00 0.00 H new ATOM 240 N LEU A 16 3.088 3.111 -0.895 1.00 0.00 N ATOM 241 CA LEU A 16 2.174 2.212 -0.243 1.00 0.00 C ATOM 242 C LEU A 16 0.955 2.966 0.289 1.00 0.00 C ATOM 243 O LEU A 16 -0.181 2.561 0.048 1.00 0.00 O ATOM 244 CB LEU A 16 2.968 1.485 0.836 1.00 0.00 C ATOM 245 CG LEU A 16 2.232 0.352 1.540 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.640 0.837 2.850 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.078 -0.294 0.772 1.00 0.00 C ATOM 0 H LEU A 16 3.990 3.199 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 16 1.762 1.477 -0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.875 1.081 0.386 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.281 2.213 1.585 1.00 0.00 H new ATOM 0 HG LEU A 16 3.010 -0.402 1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.118 0.015 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.438 1.198 3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.938 1.647 2.654 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.636 -1.085 1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.322 0.459 0.550 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.453 -0.717 -0.160 1.00 0.00 H new ATOM 259 N SER A 17 1.163 4.074 1.001 1.00 0.00 N ATOM 260 CA SER A 17 0.050 4.871 1.501 1.00 0.00 C ATOM 261 C SER A 17 -0.871 5.244 0.336 1.00 0.00 C ATOM 262 O SER A 17 -2.084 5.078 0.422 1.00 0.00 O ATOM 263 CB SER A 17 0.585 6.109 2.225 1.00 0.00 C ATOM 264 OG SER A 17 1.540 5.711 3.191 1.00 0.00 O ATOM 0 H SER A 17 2.086 4.435 1.241 1.00 0.00 H new ATOM 0 HA SER A 17 -0.533 4.295 2.220 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.039 6.795 1.510 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.233 6.645 2.706 1.00 0.00 H new ATOM 0 HG SER A 17 1.885 6.502 3.655 1.00 0.00 H new ATOM 270 N ARG A 18 -0.282 5.716 -0.768 1.00 0.00 N ATOM 271 CA ARG A 18 -1.018 6.035 -1.982 1.00 0.00 C ATOM 272 C ARG A 18 -1.746 4.784 -2.480 1.00 0.00 C ATOM 273 O ARG A 18 -2.894 4.863 -2.914 1.00 0.00 O ATOM 274 CB ARG A 18 -0.051 6.542 -3.062 1.00 0.00 C ATOM 275 CG ARG A 18 0.344 8.013 -2.872 1.00 0.00 C ATOM 276 CD ARG A 18 -0.703 8.975 -3.447 1.00 0.00 C ATOM 277 NE ARG A 18 -0.876 8.768 -4.893 1.00 0.00 N ATOM 278 CZ ARG A 18 -1.730 9.442 -5.672 1.00 0.00 C ATOM 279 NH1 ARG A 18 -2.432 10.461 -5.180 1.00 0.00 N ATOM 280 NH2 ARG A 18 -1.880 9.090 -6.949 1.00 0.00 N ATOM 0 H ARG A 18 0.721 5.886 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.747 6.816 -1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.848 5.926 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.513 6.419 -4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.477 8.217 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.305 8.194 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.656 8.826 -2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.398 10.004 -3.258 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.299 8.054 -5.337 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.321 10.733 -4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.081 10.970 -5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.345 8.309 -7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.530 9.601 -7.546 1.00 0.00 H new ATOM 294 N HIS A 19 -1.096 3.617 -2.414 1.00 0.00 N ATOM 295 CA HIS A 19 -1.705 2.381 -2.866 1.00 0.00 C ATOM 296 C HIS A 19 -2.982 2.114 -2.065 1.00 0.00 C ATOM 297 O HIS A 19 -3.943 1.610 -2.635 1.00 0.00 O ATOM 298 CB HIS A 19 -0.679 1.241 -2.874 1.00 0.00 C ATOM 299 CG HIS A 19 -1.295 -0.114 -3.057 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.005 -0.559 -4.150 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.474 -1.018 -2.051 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.612 -1.703 -3.791 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.337 -2.003 -2.514 1.00 0.00 N ATOM 0 H HIS A 19 -0.149 3.512 -2.051 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.024 2.463 -3.905 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.041 1.416 -3.674 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.123 1.256 -1.936 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.060 -0.105 -5.062 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.025 -0.975 -1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.235 -2.298 -4.442 1.00 0.00 H new ATOM 311 N GLN A 20 -3.053 2.464 -0.771 1.00 0.00 N ATOM 312 CA GLN A 20 -4.292 2.279 -0.021 1.00 0.00 C ATOM 313 C GLN A 20 -5.481 3.091 -0.542 1.00 0.00 C ATOM 314 O GLN A 20 -6.570 2.978 0.017 1.00 0.00 O ATOM 315 CB GLN A 20 -4.056 2.424 1.483 1.00 0.00 C ATOM 316 CG GLN A 20 -2.977 1.453 1.982 1.00 0.00 C ATOM 317 CD GLN A 20 -3.291 -0.006 1.678 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.043 -0.389 0.436 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -3.734 -0.769 2.530 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.283 2.867 -0.238 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.602 1.249 -0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.757 3.448 1.708 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.988 2.239 2.018 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.023 1.715 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.858 1.575 3.059 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.910 -0.430 3.476 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.926 -1.742 2.293 1.00 0.00 H new ATOM 328 N ARG A 21 -5.322 3.874 -1.618 1.00 0.00 N ATOM 329 CA ARG A 21 -6.475 4.483 -2.258 1.00 0.00 C ATOM 330 C ARG A 21 -7.306 3.334 -2.855 1.00 0.00 C ATOM 331 O ARG A 21 -8.531 3.433 -2.902 1.00 0.00 O ATOM 332 CB ARG A 21 -6.056 5.532 -3.292 1.00 0.00 C ATOM 333 CG ARG A 21 -5.498 6.765 -2.568 1.00 0.00 C ATOM 334 CD ARG A 21 -5.178 7.895 -3.548 1.00 0.00 C ATOM 335 NE ARG A 21 -4.660 9.065 -2.823 1.00 0.00 N ATOM 336 CZ ARG A 21 -4.813 10.348 -3.179 1.00 0.00 C ATOM 337 NH1 ARG A 21 -5.462 10.686 -4.295 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.296 11.305 -2.409 1.00 0.00 N ATOM 0 H ARG A 21 -4.424 4.092 -2.049 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.082 5.037 -1.541 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.303 5.118 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.910 5.813 -3.908 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.222 7.115 -1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.596 6.490 -2.022 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.443 7.556 -4.278 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.075 8.170 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.134 8.883 -1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.854 9.961 -4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.567 11.669 -4.546 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.790 11.058 -1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.406 12.285 -2.670 1.00 0.00 H new ATOM 352 N VAL A 22 -6.661 2.228 -3.271 1.00 0.00 N ATOM 353 CA VAL A 22 -7.387 1.037 -3.702 1.00 0.00 C ATOM 354 C VAL A 22 -7.755 0.317 -2.395 1.00 0.00 C ATOM 355 O VAL A 22 -7.086 0.487 -1.376 1.00 0.00 O ATOM 356 CB VAL A 22 -6.652 0.163 -4.756 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.341 0.719 -5.313 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.322 -1.253 -4.280 1.00 0.00 C ATOM 0 H VAL A 22 -5.646 2.142 -3.315 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.278 1.299 -4.272 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.407 0.162 -5.542 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.927 0.018 -6.037 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.529 1.675 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.631 0.861 -4.498 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.810 -1.794 -5.076 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.676 -1.201 -3.403 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.244 -1.774 -4.021 1.00 0.00 H new ATOM 368 N HIS A 23 -8.834 -0.468 -2.401 1.00 0.00 N ATOM 369 CA HIS A 23 -9.395 -1.156 -1.241 1.00 0.00 C ATOM 370 C HIS A 23 -10.117 -0.128 -0.368 1.00 0.00 C ATOM 371 O HIS A 23 -11.335 -0.186 -0.214 1.00 0.00 O ATOM 372 CB HIS A 23 -8.377 -1.934 -0.378 1.00 0.00 C ATOM 373 CG HIS A 23 -7.173 -2.516 -1.066 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.177 -3.497 -2.029 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.870 -2.250 -0.728 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.895 -3.817 -2.271 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.069 -3.131 -1.469 1.00 0.00 N ATOM 0 H HIS A 23 -9.363 -0.648 -3.254 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.071 -1.913 -1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.023 -1.265 0.407 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.908 -2.749 0.113 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.998 -3.905 -2.475 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.527 -1.505 -0.026 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.573 -4.532 -3.013 1.00 0.00 H new ATOM 385 N LYS A 24 -9.335 0.803 0.193 1.00 0.00 N ATOM 386 CA LYS A 24 -9.719 1.869 1.102 1.00 0.00 C ATOM 387 C LYS A 24 -10.831 1.441 2.069 1.00 0.00 C ATOM 388 O LYS A 24 -11.822 2.145 2.255 1.00 0.00 O ATOM 389 CB LYS A 24 -10.016 3.171 0.337 1.00 0.00 C ATOM 390 CG LYS A 24 -11.149 3.054 -0.695 1.00 0.00 C ATOM 391 CD LYS A 24 -11.411 4.426 -1.330 1.00 0.00 C ATOM 392 CE LYS A 24 -12.562 4.380 -2.341 1.00 0.00 C ATOM 393 NZ LYS A 24 -13.857 4.123 -1.683 1.00 0.00 N ATOM 0 H LYS A 24 -8.334 0.824 0.000 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.866 2.087 1.745 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.273 3.950 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.108 3.494 -0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.880 2.331 -1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -12.055 2.685 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.644 5.149 -0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.506 4.774 -1.827 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.610 5.326 -2.881 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.368 3.601 -3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.627 4.249 -2.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.874 3.149 -1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.984 4.789 -0.895 1.00 0.00 H new ATOM 407 N ASN A 25 -10.662 0.272 2.691 1.00 0.00 N ATOM 408 CA ASN A 25 -11.616 -0.310 3.621 1.00 0.00 C ATOM 409 C ASN A 25 -10.890 -1.420 4.386 1.00 0.00 C ATOM 410 O ASN A 25 -9.708 -1.654 4.138 1.00 0.00 O ATOM 411 CB ASN A 25 -12.835 -0.846 2.852 1.00 0.00 C ATOM 412 CG ASN A 25 -14.070 -0.893 3.746 1.00 0.00 C ATOM 413 OD1 ASN A 25 -14.983 0.057 3.579 1.00 0.00 O flip ATOM 414 ND2 ASN A 25 -14.201 -1.770 4.593 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.833 -0.307 2.554 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.988 0.432 4.327 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -13.032 -0.212 1.988 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.619 -1.844 2.472 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.484 -2.487 4.699 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -15.027 -1.782 5.191 1.00 0.00 H new HETATM 421 N NH2 A 26 -11.563 -2.113 5.299 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.100 -3.487 -1.432 1.00 0.00 ZN