USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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 111:sc= 1.02 USER MOD Single : A 2 LYS NZ :NH3+ -166:sc= -0.0232 (180deg=-0.215) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 89:sc= 0.288 USER MOD Single : A 17 SER OG : rot 81:sc= 0.977 USER MOD Single : A 20 GLN : amide:sc= -3.44 K(o=-3.4,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.176 -5.736 0.801 1.00 0.00 C HETATM 2 O ACE A 0 7.270 -6.288 1.895 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.705 -6.417 -0.455 1.00 0.00 C HETATM 0 H1 ACE A 0 6.888 -6.561 -1.162 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.474 -5.793 -0.911 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.132 -7.385 -0.192 1.00 0.00 H new ATOM 7 N TYR A 1 6.606 -4.539 0.652 1.00 0.00 N ATOM 8 CA TYR A 1 6.045 -3.808 1.776 1.00 0.00 C ATOM 9 C TYR A 1 4.624 -4.318 1.965 1.00 0.00 C ATOM 10 O TYR A 1 3.824 -4.305 1.026 1.00 0.00 O ATOM 11 CB TYR A 1 6.064 -2.293 1.531 1.00 0.00 C ATOM 12 CG TYR A 1 7.276 -1.534 2.035 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.508 -2.180 2.267 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.137 -0.168 2.352 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.585 -1.465 2.817 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.212 0.538 2.910 1.00 0.00 C ATOM 17 CZ TYR A 1 9.446 -0.101 3.111 1.00 0.00 C ATOM 18 OH TYR A 1 10.558 0.657 3.309 1.00 0.00 O ATOM 0 H TYR A 1 6.523 -4.058 -0.244 1.00 0.00 H new ATOM 0 HA TYR A 1 6.640 -3.973 2.674 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.978 -2.121 0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.177 -1.863 1.995 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.624 -3.225 2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.200 0.336 2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.521 -1.966 3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.091 1.575 3.186 1.00 0.00 H new ATOM 0 HH TYR A 1 10.662 1.286 2.565 1.00 0.00 H new ATOM 28 N LYS A 2 4.323 -4.771 3.183 1.00 0.00 N ATOM 29 CA LYS A 2 3.024 -5.309 3.526 1.00 0.00 C ATOM 30 C LYS A 2 2.042 -4.145 3.618 1.00 0.00 C ATOM 31 O LYS A 2 2.250 -3.205 4.380 1.00 0.00 O ATOM 32 CB LYS A 2 3.091 -6.078 4.855 1.00 0.00 C ATOM 33 CG LYS A 2 3.725 -7.476 4.758 1.00 0.00 C ATOM 34 CD LYS A 2 5.229 -7.460 4.446 1.00 0.00 C ATOM 35 CE LYS A 2 5.861 -8.854 4.556 1.00 0.00 C ATOM 36 NZ LYS A 2 5.847 -9.361 5.940 1.00 0.00 N ATOM 0 H LYS A 2 4.985 -4.771 3.959 1.00 0.00 H new ATOM 0 HA LYS A 2 2.694 -6.013 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.658 -5.486 5.573 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.081 -6.179 5.252 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.565 -8.002 5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.210 -8.044 3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.385 -7.071 3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.733 -6.780 5.132 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.322 -9.548 3.911 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.889 -8.815 4.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.482 -10.181 6.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.169 -8.613 6.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.880 -9.647 6.195 1.00 0.00 H new ATOM 50 N CYS A 3 0.967 -4.226 2.837 1.00 0.00 N ATOM 51 CA CYS A 3 -0.097 -3.232 2.800 1.00 0.00 C ATOM 52 C CYS A 3 -1.143 -3.577 3.865 1.00 0.00 C ATOM 53 O CYS A 3 -1.955 -2.737 4.242 1.00 0.00 O ATOM 54 CB CYS A 3 -0.699 -3.203 1.388 1.00 0.00 C ATOM 55 SG CYS A 3 -2.469 -2.870 1.292 1.00 0.00 S ATOM 0 H CYS A 3 0.810 -5.005 2.197 1.00 0.00 H new ATOM 0 HA CYS A 3 0.288 -2.237 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.174 -2.445 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.503 -4.163 0.911 1.00 0.00 H new ATOM 60 N GLY A 4 -1.141 -4.823 4.348 1.00 0.00 N ATOM 61 CA GLY A 4 -2.084 -5.303 5.347 1.00 0.00 C ATOM 62 C GLY A 4 -3.190 -6.013 4.585 1.00 0.00 C ATOM 63 O GLY A 4 -3.468 -7.184 4.826 1.00 0.00 O ATOM 0 H GLY A 4 -0.472 -5.532 4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.597 -5.982 6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.485 -4.475 5.932 1.00 0.00 H new ATOM 67 N LEU A 5 -3.795 -5.300 3.631 1.00 0.00 N ATOM 68 CA LEU A 5 -4.811 -5.874 2.766 1.00 0.00 C ATOM 69 C LEU A 5 -4.113 -6.754 1.723 1.00 0.00 C ATOM 70 O LEU A 5 -4.682 -7.748 1.277 1.00 0.00 O ATOM 71 CB LEU A 5 -5.665 -4.777 2.120 1.00 0.00 C ATOM 72 CG LEU A 5 -6.396 -3.920 3.171 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.726 -2.551 3.345 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.858 -3.720 2.760 1.00 0.00 C ATOM 0 H LEU A 5 -3.592 -4.318 3.443 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.497 -6.490 3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.030 -4.136 1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.396 -5.233 1.452 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.347 -4.450 4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.268 -1.973 4.094 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.695 -2.689 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.739 -2.016 2.395 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.367 -3.113 3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.899 -3.215 1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.350 -4.689 2.683 1.00 0.00 H new ATOM 86 N CYS A 6 -2.875 -6.409 1.342 1.00 0.00 N ATOM 87 CA CYS A 6 -2.051 -7.159 0.428 1.00 0.00 C ATOM 88 C CYS A 6 -0.591 -6.818 0.764 1.00 0.00 C ATOM 89 O CYS A 6 -0.256 -6.612 1.934 1.00 0.00 O ATOM 90 CB CYS A 6 -2.482 -6.903 -1.022 1.00 0.00 C ATOM 91 SG CYS A 6 -2.116 -5.274 -1.707 1.00 0.00 S ATOM 0 H CYS A 6 -2.417 -5.564 1.684 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.167 -8.237 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.006 -7.652 -1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.558 -7.066 -1.090 1.00 0.00 H new ATOM 96 N GLU A 7 0.282 -6.734 -0.235 1.00 0.00 N ATOM 97 CA GLU A 7 1.706 -6.519 -0.127 1.00 0.00 C ATOM 98 C GLU A 7 2.248 -6.359 -1.543 1.00 0.00 C ATOM 99 O GLU A 7 1.886 -7.125 -2.434 1.00 0.00 O ATOM 100 CB GLU A 7 2.353 -7.750 0.536 1.00 0.00 C ATOM 101 CG GLU A 7 3.892 -7.713 0.556 1.00 0.00 C ATOM 102 CD GLU A 7 4.513 -8.970 1.161 1.00 0.00 C ATOM 103 OE1 GLU A 7 3.766 -9.720 1.828 1.00 0.00 O ATOM 104 OE2 GLU A 7 5.732 -9.149 0.957 1.00 0.00 O ATOM 0 H GLU A 7 -0.017 -6.822 -1.206 1.00 0.00 H new ATOM 0 HA GLU A 7 1.926 -5.636 0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.988 -7.832 1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.028 -8.647 0.009 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.260 -7.587 -0.462 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.221 -6.843 1.124 1.00 0.00 H new ATOM 111 N ARG A 8 3.109 -5.367 -1.729 1.00 0.00 N ATOM 112 CA ARG A 8 3.805 -5.072 -2.978 1.00 0.00 C ATOM 113 C ARG A 8 5.156 -4.412 -2.674 1.00 0.00 C ATOM 114 O ARG A 8 5.307 -3.664 -1.706 1.00 0.00 O ATOM 115 CB ARG A 8 2.970 -4.183 -3.910 1.00 0.00 C ATOM 116 CG ARG A 8 1.861 -4.902 -4.691 1.00 0.00 C ATOM 117 CD ARG A 8 0.482 -4.665 -4.065 1.00 0.00 C ATOM 118 NE ARG A 8 -0.590 -5.282 -4.860 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.970 -6.567 -4.799 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.318 -7.448 -4.040 1.00 0.00 N ATOM 121 NH2 ARG A 8 -2.023 -6.973 -5.508 1.00 0.00 N ATOM 0 H ARG A 8 3.353 -4.717 -0.982 1.00 0.00 H new ATOM 0 HA ARG A 8 3.969 -6.015 -3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.516 -3.389 -3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.641 -3.704 -4.623 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.857 -4.552 -5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.070 -5.972 -4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.466 -5.073 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.301 -3.594 -3.979 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.088 -4.680 -5.515 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.488 -7.150 -3.490 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.625 -8.420 -4.009 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.532 -6.309 -6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.319 -7.948 -5.468 1.00 0.00 H new ATOM 135 N SER A 9 6.158 -4.692 -3.506 1.00 0.00 N ATOM 136 CA SER A 9 7.520 -4.201 -3.357 1.00 0.00 C ATOM 137 C SER A 9 7.688 -2.731 -3.751 1.00 0.00 C ATOM 138 O SER A 9 8.520 -2.415 -4.597 1.00 0.00 O ATOM 139 CB SER A 9 8.435 -5.104 -4.194 1.00 0.00 C ATOM 140 OG SER A 9 8.081 -6.461 -3.993 1.00 0.00 O ATOM 0 H SER A 9 6.037 -5.286 -4.327 1.00 0.00 H new ATOM 0 HA SER A 9 7.788 -4.241 -2.301 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.347 -4.848 -5.250 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.476 -4.944 -3.913 1.00 0.00 H new ATOM 0 HG SER A 9 8.666 -7.035 -4.530 1.00 0.00 H new ATOM 146 N PHE A 10 6.926 -1.823 -3.135 1.00 0.00 N ATOM 147 CA PHE A 10 7.064 -0.400 -3.437 1.00 0.00 C ATOM 148 C PHE A 10 8.318 0.167 -2.784 1.00 0.00 C ATOM 149 O PHE A 10 8.992 1.022 -3.352 1.00 0.00 O ATOM 150 CB PHE A 10 5.872 0.407 -2.917 1.00 0.00 C ATOM 151 CG PHE A 10 4.524 0.009 -3.470 1.00 0.00 C ATOM 152 CD1 PHE A 10 4.156 0.373 -4.777 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.598 -0.635 -2.636 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.879 0.045 -5.262 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.303 -0.918 -3.103 1.00 0.00 C ATOM 156 CZ PHE A 10 1.966 -0.636 -4.439 1.00 0.00 C ATOM 0 H PHE A 10 6.218 -2.045 -2.435 1.00 0.00 H new ATOM 0 HA PHE A 10 7.120 -0.317 -4.522 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.841 0.316 -1.831 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.042 1.459 -3.144 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.854 0.904 -5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.881 -0.914 -1.632 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.599 0.317 -6.269 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.570 -1.350 -2.439 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.008 -0.942 -4.832 1.00 0.00 H new ATOM 166 N VAL A 11 8.602 -0.270 -1.556 1.00 0.00 N ATOM 167 CA VAL A 11 9.690 0.121 -0.681 1.00 0.00 C ATOM 168 C VAL A 11 9.524 1.545 -0.131 1.00 0.00 C ATOM 169 O VAL A 11 9.941 1.865 0.980 1.00 0.00 O ATOM 170 CB VAL A 11 11.068 -0.196 -1.278 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.924 -0.588 -0.081 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.080 -1.391 -2.246 1.00 0.00 C ATOM 0 H VAL A 11 8.013 -0.976 -1.113 1.00 0.00 H new ATOM 0 HA VAL A 11 9.635 -0.510 0.206 1.00 0.00 H new ATOM 0 HB VAL A 11 11.410 0.668 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.931 -0.832 -0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.968 0.243 0.622 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.486 -1.456 0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.092 -1.545 -2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.747 -2.287 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.410 -1.189 -3.082 1.00 0.00 H new ATOM 182 N GLU A 12 8.887 2.399 -0.919 1.00 0.00 N ATOM 183 CA GLU A 12 8.552 3.757 -0.593 1.00 0.00 C ATOM 184 C GLU A 12 7.216 3.763 0.162 1.00 0.00 C ATOM 185 O GLU A 12 6.151 3.567 -0.430 1.00 0.00 O ATOM 186 CB GLU A 12 8.503 4.540 -1.910 1.00 0.00 C ATOM 187 CG GLU A 12 9.169 5.908 -1.797 1.00 0.00 C ATOM 188 CD GLU A 12 8.335 6.925 -1.022 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.005 6.621 0.145 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.020 7.977 -1.618 1.00 0.00 O ATOM 0 H GLU A 12 8.577 2.137 -1.855 1.00 0.00 H new ATOM 0 HA GLU A 12 9.286 4.230 0.059 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.996 3.962 -2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.464 4.668 -2.215 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.136 5.794 -1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.362 6.294 -2.798 1.00 0.00 H new ATOM 197 N LYS A 13 7.285 3.993 1.475 1.00 0.00 N ATOM 198 CA LYS A 13 6.143 4.093 2.374 1.00 0.00 C ATOM 199 C LYS A 13 5.009 4.943 1.783 1.00 0.00 C ATOM 200 O LYS A 13 3.839 4.568 1.873 1.00 0.00 O ATOM 201 CB LYS A 13 6.610 4.639 3.737 1.00 0.00 C ATOM 202 CG LYS A 13 7.345 5.990 3.662 1.00 0.00 C ATOM 203 CD LYS A 13 7.807 6.433 5.055 1.00 0.00 C ATOM 204 CE LYS A 13 8.611 7.735 4.955 1.00 0.00 C ATOM 205 NZ LYS A 13 9.015 8.218 6.286 1.00 0.00 N ATOM 0 H LYS A 13 8.176 4.119 1.956 1.00 0.00 H new ATOM 0 HA LYS A 13 5.728 3.095 2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.743 4.747 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.269 3.906 4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.205 5.905 2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.685 6.745 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.943 6.579 5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.418 5.653 5.509 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.497 7.572 4.341 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.013 8.497 4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.557 9.100 6.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.168 8.396 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.606 7.500 6.751 1.00 0.00 H new ATOM 219 N SER A 14 5.346 6.087 1.181 1.00 0.00 N ATOM 220 CA SER A 14 4.370 6.989 0.596 1.00 0.00 C ATOM 221 C SER A 14 3.625 6.304 -0.547 1.00 0.00 C ATOM 222 O SER A 14 2.396 6.340 -0.590 1.00 0.00 O ATOM 223 CB SER A 14 5.073 8.269 0.130 1.00 0.00 C ATOM 224 OG SER A 14 6.035 8.652 1.097 1.00 0.00 O ATOM 0 H SER A 14 6.310 6.408 1.089 1.00 0.00 H new ATOM 0 HA SER A 14 3.628 7.260 1.347 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.555 8.103 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.344 9.067 -0.011 1.00 0.00 H new ATOM 0 HG SER A 14 6.890 8.215 0.899 1.00 0.00 H new ATOM 230 N ALA A 15 4.365 5.671 -1.464 1.00 0.00 N ATOM 231 CA ALA A 15 3.776 4.975 -2.600 1.00 0.00 C ATOM 232 C ALA A 15 2.840 3.892 -2.079 1.00 0.00 C ATOM 233 O ALA A 15 1.695 3.802 -2.510 1.00 0.00 O ATOM 234 CB ALA A 15 4.857 4.381 -3.508 1.00 0.00 C ATOM 0 H ALA A 15 5.384 5.630 -1.435 1.00 0.00 H new ATOM 0 HA ALA A 15 3.210 5.684 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.386 3.868 -4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.496 5.180 -3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.459 3.671 -2.941 1.00 0.00 H new ATOM 240 N LEU A 16 3.312 3.072 -1.137 1.00 0.00 N ATOM 241 CA LEU A 16 2.483 2.052 -0.563 1.00 0.00 C ATOM 242 C LEU A 16 1.219 2.641 0.070 1.00 0.00 C ATOM 243 O LEU A 16 0.132 2.204 -0.289 1.00 0.00 O ATOM 244 CB LEU A 16 3.309 1.264 0.436 1.00 0.00 C ATOM 245 CG LEU A 16 2.386 0.212 1.052 1.00 0.00 C ATOM 246 CD1 LEU A 16 2.681 -1.194 0.594 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.405 0.393 2.547 1.00 0.00 C ATOM 0 H LEU A 16 4.262 3.107 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 16 2.136 1.379 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.159 0.790 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.712 1.921 1.206 1.00 0.00 H new ATOM 0 HG LEU A 16 1.368 0.368 0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.987 -1.885 1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.567 -1.256 -0.488 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.703 -1.459 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.753 -0.347 3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.422 0.263 2.916 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.053 1.394 2.797 1.00 0.00 H new ATOM 259 N SER A 17 1.313 3.592 1.002 1.00 0.00 N ATOM 260 CA SER A 17 0.124 4.184 1.629 1.00 0.00 C ATOM 261 C SER A 17 -0.806 4.707 0.538 1.00 0.00 C ATOM 262 O SER A 17 -2.019 4.524 0.609 1.00 0.00 O ATOM 263 CB SER A 17 0.560 5.305 2.578 1.00 0.00 C ATOM 264 OG SER A 17 1.560 4.839 3.465 1.00 0.00 O ATOM 0 H SER A 17 2.198 3.970 1.340 1.00 0.00 H new ATOM 0 HA SER A 17 -0.416 3.437 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.940 6.150 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.299 5.665 3.145 1.00 0.00 H new ATOM 0 HG SER A 17 2.430 4.853 3.014 1.00 0.00 H new ATOM 270 N ARG A 18 -0.236 5.330 -0.496 1.00 0.00 N ATOM 271 CA ARG A 18 -1.016 5.786 -1.627 1.00 0.00 C ATOM 272 C ARG A 18 -1.655 4.579 -2.325 1.00 0.00 C ATOM 273 O ARG A 18 -2.743 4.720 -2.883 1.00 0.00 O ATOM 274 CB ARG A 18 -0.144 6.642 -2.553 1.00 0.00 C ATOM 275 CG ARG A 18 -0.955 7.269 -3.695 1.00 0.00 C ATOM 276 CD ARG A 18 -0.145 8.375 -4.380 1.00 0.00 C ATOM 277 NE ARG A 18 0.035 9.527 -3.484 1.00 0.00 N ATOM 278 CZ ARG A 18 0.872 10.552 -3.696 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.625 10.598 -4.796 1.00 0.00 N ATOM 280 NH2 ARG A 18 0.951 11.536 -2.800 1.00 0.00 N ATOM 0 H ARG A 18 0.763 5.526 -0.565 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.833 6.429 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.334 7.431 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.653 6.027 -2.971 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.224 6.503 -4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.887 7.680 -3.305 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.829 7.986 -4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.654 8.693 -5.290 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.523 9.548 -2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.567 9.849 -5.485 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.259 11.383 -4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.376 11.506 -1.958 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.586 12.318 -2.956 1.00 0.00 H new ATOM 294 N HIS A 19 -1.033 3.387 -2.286 1.00 0.00 N ATOM 295 CA HIS A 19 -1.622 2.220 -2.910 1.00 0.00 C ATOM 296 C HIS A 19 -2.943 1.889 -2.231 1.00 0.00 C ATOM 297 O HIS A 19 -3.910 1.628 -2.934 1.00 0.00 O ATOM 298 CB HIS A 19 -0.624 1.057 -3.058 1.00 0.00 C ATOM 299 CG HIS A 19 -1.240 -0.309 -2.939 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.582 -1.145 -3.977 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.636 -0.904 -1.773 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.173 -2.224 -3.439 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.267 -2.098 -2.107 1.00 0.00 N ATOM 0 H HIS A 19 -0.135 3.221 -1.832 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.870 2.442 -3.948 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.132 1.137 -4.028 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.151 1.160 -2.298 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.417 -0.977 -4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.486 -0.518 -0.776 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.524 -3.076 -4.002 1.00 0.00 H new ATOM 311 N GLN A 20 -3.025 1.913 -0.895 1.00 0.00 N ATOM 312 CA GLN A 20 -4.240 1.596 -0.176 1.00 0.00 C ATOM 313 C GLN A 20 -5.498 2.309 -0.652 1.00 0.00 C ATOM 314 O GLN A 20 -6.581 1.804 -0.369 1.00 0.00 O ATOM 315 CB GLN A 20 -3.990 1.838 1.314 1.00 0.00 C ATOM 316 CG GLN A 20 -3.046 0.748 1.810 1.00 0.00 C ATOM 317 CD GLN A 20 -1.816 1.150 2.576 1.00 0.00 C ATOM 318 OE1 GLN A 20 -1.860 1.471 3.757 1.00 0.00 O ATOM 319 NE2 GLN A 20 -0.694 1.126 1.890 1.00 0.00 N ATOM 0 H GLN A 20 -2.240 2.155 -0.290 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.459 0.548 -0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.553 2.824 1.473 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.928 1.812 1.868 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.623 0.074 2.443 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.722 0.172 0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.703 0.852 0.907 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.185 1.381 2.341 1.00 0.00 H new ATOM 328 N ARG A 21 -5.395 3.421 -1.386 1.00 0.00 N ATOM 329 CA ARG A 21 -6.565 4.069 -1.983 1.00 0.00 C ATOM 330 C ARG A 21 -7.402 2.990 -2.702 1.00 0.00 C ATOM 331 O ARG A 21 -8.631 3.000 -2.658 1.00 0.00 O ATOM 332 CB ARG A 21 -6.073 5.162 -2.947 1.00 0.00 C ATOM 333 CG ARG A 21 -7.147 5.867 -3.789 1.00 0.00 C ATOM 334 CD ARG A 21 -8.220 6.608 -2.978 1.00 0.00 C ATOM 335 NE ARG A 21 -9.267 5.689 -2.512 1.00 0.00 N ATOM 336 CZ ARG A 21 -10.486 6.032 -2.084 1.00 0.00 C ATOM 337 NH1 ARG A 21 -10.830 7.315 -1.955 1.00 0.00 N ATOM 338 NH2 ARG A 21 -11.360 5.073 -1.784 1.00 0.00 N ATOM 0 H ARG A 21 -4.511 3.891 -1.581 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.197 4.542 -1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.545 5.918 -2.365 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.346 4.716 -3.625 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.658 6.579 -4.453 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.637 5.126 -4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.757 7.099 -2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.667 7.390 -3.591 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.042 4.694 -2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.159 8.048 -2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -11.764 7.562 -1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.095 4.093 -1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.294 5.319 -1.456 1.00 0.00 H new ATOM 352 N VAL A 22 -6.705 2.042 -3.333 1.00 0.00 N ATOM 353 CA VAL A 22 -7.211 0.889 -4.050 1.00 0.00 C ATOM 354 C VAL A 22 -8.230 0.064 -3.242 1.00 0.00 C ATOM 355 O VAL A 22 -9.165 -0.489 -3.815 1.00 0.00 O ATOM 356 CB VAL A 22 -5.953 0.086 -4.406 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.419 -0.742 -3.239 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.133 -0.872 -5.549 1.00 0.00 C ATOM 0 H VAL A 22 -5.686 2.072 -3.352 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.779 1.184 -4.932 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.249 0.869 -4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.529 -1.286 -3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.164 -0.081 -2.410 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.182 -1.451 -2.917 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.196 -1.398 -5.734 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.911 -1.593 -5.300 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.422 -0.321 -6.444 1.00 0.00 H new ATOM 368 N HIS A 23 -8.053 -0.022 -1.919 1.00 0.00 N ATOM 369 CA HIS A 23 -8.918 -0.747 -0.999 1.00 0.00 C ATOM 370 C HIS A 23 -8.782 -0.124 0.389 1.00 0.00 C ATOM 371 O HIS A 23 -8.301 -0.745 1.336 1.00 0.00 O ATOM 372 CB HIS A 23 -8.728 -2.278 -1.038 1.00 0.00 C ATOM 373 CG HIS A 23 -7.341 -2.880 -1.172 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.086 -4.035 -1.880 1.00 0.00 N ATOM 375 CD2 HIS A 23 -6.143 -2.450 -0.653 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.769 -4.280 -1.817 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.145 -3.338 -1.099 1.00 0.00 N ATOM 0 H HIS A 23 -7.271 0.432 -1.447 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.953 -0.636 -1.322 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.166 -2.680 -0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.324 -2.655 -1.869 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.778 -4.604 -2.367 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.994 -1.588 -0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.279 -5.122 -2.282 1.00 0.00 H new ATOM 385 N LYS A 24 -9.219 1.133 0.496 1.00 0.00 N ATOM 386 CA LYS A 24 -9.174 1.920 1.717 1.00 0.00 C ATOM 387 C LYS A 24 -10.263 1.446 2.687 1.00 0.00 C ATOM 388 O LYS A 24 -11.205 2.179 2.979 1.00 0.00 O ATOM 389 CB LYS A 24 -9.302 3.404 1.335 1.00 0.00 C ATOM 390 CG LYS A 24 -8.968 4.348 2.499 1.00 0.00 C ATOM 391 CD LYS A 24 -8.912 5.815 2.046 1.00 0.00 C ATOM 392 CE LYS A 24 -10.291 6.360 1.657 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.207 7.773 1.251 1.00 0.00 N ATOM 0 H LYS A 24 -9.624 1.640 -0.291 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.227 1.789 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.638 3.618 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.318 3.600 0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.718 4.238 3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.009 4.065 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.497 6.425 2.849 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.236 5.904 1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.702 5.767 0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.976 6.260 2.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.154 8.117 0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.836 8.340 2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.571 7.862 0.433 1.00 0.00 H new ATOM 407 N ASN A 25 -10.128 0.207 3.172 1.00 0.00 N ATOM 408 CA ASN A 25 -11.030 -0.471 4.103 1.00 0.00 C ATOM 409 C ASN A 25 -12.392 -0.779 3.475 1.00 0.00 C ATOM 410 O ASN A 25 -12.771 -1.940 3.364 1.00 0.00 O ATOM 411 CB ASN A 25 -11.171 0.292 5.430 1.00 0.00 C ATOM 412 CG ASN A 25 -12.132 -0.434 6.366 1.00 0.00 C ATOM 413 OD1 ASN A 25 -13.283 -0.037 6.509 1.00 0.00 O ATOM 414 ND2 ASN A 25 -11.675 -1.502 7.011 1.00 0.00 N ATOM 0 H ASN A 25 -9.338 -0.382 2.908 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.569 -1.431 4.335 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.195 0.389 5.906 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.534 1.302 5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.287 -2.015 7.645 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.712 -1.809 6.872 1.00 0.00 H new HETATM 421 N NH2 A 26 -13.136 0.242 3.060 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.136 -3.379 -0.852 1.00 0.00 ZN