USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 172 hydrogens (23 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 2 HYP H : A 2 HYP N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 HYP C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 TYR C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -113:sc= 0.169 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -130:sc= -1.02 USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -19:sc= 0.331 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.371 5.514 4.918 1.00 0.00 N ATOM 2 CA HIS A 1 8.407 4.360 3.979 1.00 0.00 C ATOM 3 C HIS A 1 8.361 4.834 2.448 1.00 0.00 C ATOM 4 O HIS A 1 8.210 6.055 2.293 1.00 0.00 O ATOM 5 CB HIS A 1 7.166 3.435 4.284 1.00 0.00 C ATOM 6 CG HIS A 1 7.072 2.648 5.603 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.870 2.475 6.287 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.076 1.852 6.201 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.269 1.593 7.256 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.572 1.176 7.298 1.00 0.00 N ATOM 0 H1 HIS A 1 9.280 5.582 5.419 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.204 6.391 4.384 1.00 0.00 H new ATOM 0 H3 HIS A 1 7.605 5.377 5.607 1.00 0.00 H new ATOM 0 HA HIS A 1 9.343 3.820 4.124 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.277 4.062 4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.101 2.709 3.473 1.00 0.00 H new ATOM 0 HD2 HIS A 1 9.095 1.781 5.850 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.559 1.228 7.983 1.00 0.00 H new ATOM 0 HE2 HIS A 1 8.038 0.547 7.951 1.00 0.00 H new HETATM 21 N HYP A 2 8.415 4.054 1.280 1.00 0.00 N HETATM 22 CA HYP A 2 8.189 4.624 -0.094 1.00 0.00 C HETATM 23 C HYP A 2 6.718 5.217 -0.330 1.00 0.00 C HETATM 24 O HYP A 2 6.096 5.558 0.684 1.00 0.00 O HETATM 25 CB HYP A 2 8.513 3.427 -1.027 1.00 0.00 C HETATM 26 CG HYP A 2 9.335 2.466 -0.206 1.00 0.00 C HETATM 27 CD HYP A 2 8.742 2.599 1.181 1.00 0.00 C HETATM 28 OD1 HYP A 2 10.701 2.858 -0.197 1.00 0.00 O HETATM 0 HD23 HYP A 2 9.450 2.293 1.952 1.00 0.00 H new HETATM 0 HD22 HYP A 2 7.854 1.979 1.299 1.00 0.00 H new HETATM 0 HG HYP A 2 9.310 1.446 -0.591 1.00 0.00 H new HETATM 0 HD1 HYP A 2 11.220 2.224 0.342 1.00 0.00 H new HETATM 0 HB3 HYP A 2 7.599 2.952 -1.383 1.00 0.00 H new HETATM 0 HB2 HYP A 2 9.064 3.757 -1.907 1.00 0.00 H new HETATM 0 HA HYP A 2 8.814 5.498 -0.279 1.00 0.00 H new HETATM 36 N HYP A 3 6.046 5.228 -1.548 1.00 0.00 N HETATM 37 CA HYP A 3 4.650 4.751 -1.686 1.00 0.00 C HETATM 38 C HYP A 3 4.305 3.316 -1.164 1.00 0.00 C HETATM 39 O HYP A 3 5.202 2.469 -1.116 1.00 0.00 O HETATM 40 CB HYP A 3 4.520 4.738 -3.208 1.00 0.00 C HETATM 41 CG HYP A 3 5.443 5.889 -3.786 1.00 0.00 C HETATM 42 CD HYP A 3 6.659 5.635 -2.852 1.00 0.00 C HETATM 43 OD1 HYP A 3 4.888 7.162 -3.473 1.00 0.00 O HETATM 0 HD23 HYP A 3 7.270 6.531 -2.742 1.00 0.00 H new HETATM 0 HD22 HYP A 3 7.308 4.854 -3.248 1.00 0.00 H new HETATM 0 HG HYP A 3 5.615 5.885 -4.862 1.00 0.00 H new HETATM 0 HD1 HYP A 3 5.465 7.868 -3.832 1.00 0.00 H new HETATM 0 HB3 HYP A 3 4.822 3.770 -3.608 1.00 0.00 H new HETATM 0 HB2 HYP A 3 3.483 4.896 -3.504 1.00 0.00 H new HETATM 0 HA HYP A 3 3.986 5.380 -1.092 1.00 0.00 H new ATOM 51 N CYS A 4 3.013 3.050 -0.889 1.00 0.00 N ATOM 52 CA CYS A 4 2.475 1.729 -0.491 1.00 0.00 C ATOM 53 C CYS A 4 2.684 0.537 -1.492 1.00 0.00 C ATOM 54 O CYS A 4 3.135 -0.531 -1.071 1.00 0.00 O ATOM 55 CB CYS A 4 0.952 2.167 -0.374 1.00 0.00 C ATOM 56 SG CYS A 4 0.260 3.465 -1.405 1.00 0.00 S ATOM 0 H CYS A 4 2.291 3.769 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 4 2.961 1.299 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.352 1.273 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.788 2.465 0.661 1.00 0.00 H new ATOM 61 N CYS A 5 2.330 0.736 -2.774 1.00 0.00 N ATOM 62 CA CYS A 5 2.104 -0.433 -3.741 1.00 0.00 C ATOM 63 C CYS A 5 3.293 -1.306 -4.236 1.00 0.00 C ATOM 64 O CYS A 5 3.113 -2.324 -4.917 1.00 0.00 O ATOM 65 CB CYS A 5 1.369 0.131 -4.959 1.00 0.00 C ATOM 66 SG CYS A 5 0.490 -1.244 -5.744 1.00 0.00 S ATOM 0 H CYS A 5 2.189 1.657 -3.188 1.00 0.00 H new ATOM 0 HA CYS A 5 1.559 -1.153 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.670 0.912 -4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.073 0.585 -5.656 1.00 0.00 H new ATOM 71 N LEU A 6 4.453 -0.907 -3.775 1.00 0.00 N ATOM 72 CA LEU A 6 5.703 -1.670 -3.750 1.00 0.00 C ATOM 73 C LEU A 6 5.665 -2.817 -2.683 1.00 0.00 C ATOM 74 O LEU A 6 4.770 -2.924 -1.838 1.00 0.00 O ATOM 75 CB LEU A 6 6.805 -0.569 -3.511 1.00 0.00 C ATOM 76 CG LEU A 6 8.252 -0.732 -4.081 1.00 0.00 C ATOM 77 CD1 LEU A 6 9.175 -1.819 -3.531 1.00 0.00 C ATOM 78 CD2 LEU A 6 8.406 -0.565 -5.618 1.00 0.00 C ATOM 0 H LEU A 6 4.570 0.024 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 6 5.904 -2.220 -4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.411 0.367 -3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.900 -0.443 -2.432 1.00 0.00 H new ATOM 0 HG LEU A 6 8.651 0.164 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 6 10.134 -1.778 -4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.330 -1.659 -2.464 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.720 -2.797 -3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.451 -0.699 -5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.796 -1.311 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 6 8.078 0.433 -5.910 1.00 0.00 H new ATOM 90 N TYR A 7 6.692 -3.679 -2.789 1.00 0.00 N ATOM 91 CA TYR A 7 7.071 -4.826 -1.875 1.00 0.00 C ATOM 92 C TYR A 7 6.209 -6.118 -1.997 1.00 0.00 C ATOM 93 O TYR A 7 6.532 -7.166 -1.424 1.00 0.00 O ATOM 94 CB TYR A 7 7.249 -4.408 -0.407 1.00 0.00 C ATOM 95 CG TYR A 7 8.477 -3.525 -0.071 1.00 0.00 C ATOM 96 CD1 TYR A 7 9.752 -4.070 0.045 1.00 0.00 C ATOM 97 CD2 TYR A 7 8.305 -2.165 0.170 1.00 0.00 C ATOM 98 CE1 TYR A 7 10.824 -3.279 0.407 1.00 0.00 C ATOM 99 CE2 TYR A 7 9.380 -1.383 0.543 1.00 0.00 C ATOM 100 CZ TYR A 7 10.637 -1.938 0.663 1.00 0.00 C ATOM 101 OH TYR A 7 11.700 -1.155 1.030 1.00 0.00 O ATOM 0 H TYR A 7 7.344 -3.605 -3.570 1.00 0.00 H new ATOM 0 HA TYR A 7 8.049 -5.110 -2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.352 -3.873 -0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.307 -5.313 0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 7 9.904 -5.121 -0.150 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.327 -1.720 0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 7 11.810 -3.712 0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.236 -0.331 0.742 1.00 0.00 H new ATOM 0 HH TYR A 7 11.395 -0.235 1.172 1.00 0.00 H new ATOM 111 N GLY A 8 5.158 -5.974 -2.782 1.00 0.00 N ATOM 112 CA GLY A 8 4.129 -6.986 -3.061 1.00 0.00 C ATOM 113 C GLY A 8 3.140 -7.363 -1.922 1.00 0.00 C ATOM 114 O GLY A 8 2.580 -8.460 -2.017 1.00 0.00 O ATOM 0 H GLY A 8 4.979 -5.100 -3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.541 -6.638 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.636 -7.898 -3.377 1.00 0.00 H new ATOM 118 N LYS A 9 2.933 -6.511 -0.881 1.00 0.00 N ATOM 119 CA LYS A 9 2.038 -6.824 0.283 1.00 0.00 C ATOM 120 C LYS A 9 1.255 -5.503 0.623 1.00 0.00 C ATOM 121 O LYS A 9 1.755 -4.389 0.416 1.00 0.00 O ATOM 122 CB LYS A 9 2.901 -7.335 1.493 1.00 0.00 C ATOM 123 CG LYS A 9 2.142 -7.992 2.688 1.00 0.00 C ATOM 124 CD LYS A 9 1.832 -9.502 2.550 1.00 0.00 C ATOM 125 CE LYS A 9 1.105 -10.102 3.762 1.00 0.00 C ATOM 126 NZ LYS A 9 0.851 -11.535 3.547 1.00 0.00 N ATOM 0 H LYS A 9 3.375 -5.594 -0.819 1.00 0.00 H new ATOM 0 HA LYS A 9 1.328 -7.618 0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.621 -8.059 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.472 -6.491 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.732 -7.844 3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.201 -7.460 2.831 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.223 -9.658 1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.766 -10.042 2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.706 -9.963 4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.163 -9.579 3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.359 -11.928 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.260 -11.660 2.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.755 -12.032 3.414 1.00 0.00 H new ATOM 140 N CYS A 10 0.047 -5.666 1.194 1.00 0.00 N ATOM 141 CA CYS A 10 -0.991 -4.667 1.234 1.00 0.00 C ATOM 142 C CYS A 10 -0.863 -3.656 2.412 1.00 0.00 C ATOM 143 O CYS A 10 -1.337 -3.893 3.532 1.00 0.00 O ATOM 144 CB CYS A 10 -2.190 -5.633 1.300 1.00 0.00 C ATOM 145 SG CYS A 10 -2.378 -6.852 -0.037 1.00 0.00 S ATOM 0 H CYS A 10 -0.224 -6.536 1.652 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.017 -3.952 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.129 -6.177 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.100 -5.034 1.336 1.00 0.00 H new ATOM 150 N ARG A 11 -0.248 -2.502 2.095 1.00 0.00 N ATOM 151 CA ARG A 11 -0.113 -1.329 2.949 1.00 0.00 C ATOM 152 C ARG A 11 -0.880 -0.159 2.284 1.00 0.00 C ATOM 153 O ARG A 11 -0.784 0.101 1.080 1.00 0.00 O ATOM 154 CB ARG A 11 1.394 -1.042 3.069 1.00 0.00 C ATOM 155 CG ARG A 11 2.329 -1.229 1.812 1.00 0.00 C ATOM 156 CD ARG A 11 3.852 -1.162 1.806 1.00 0.00 C ATOM 157 NE ARG A 11 4.511 -1.567 3.066 1.00 0.00 N ATOM 158 CZ ARG A 11 5.794 -1.337 3.443 1.00 0.00 C ATOM 159 NH1 ARG A 11 6.743 -0.761 2.693 1.00 0.00 N ATOM 160 NH2 ARG A 11 6.138 -1.717 4.659 1.00 0.00 N ATOM 0 H ARG A 11 0.189 -2.365 1.184 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.529 -1.475 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.503 -0.011 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.784 -1.679 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.077 -2.207 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.000 -0.484 1.088 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.223 -1.797 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.153 -0.141 1.571 1.00 0.00 H new ATOM 0 HE ARG A 11 3.932 -2.080 3.731 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.526 -0.451 1.746 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.682 -0.632 3.069 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.451 -2.161 5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.091 -1.566 4.990 1.00 0.00 H new ATOM 174 N ARG A 12 -1.601 0.543 3.154 1.00 0.00 N ATOM 175 CA ARG A 12 -2.314 1.811 2.928 1.00 0.00 C ATOM 176 C ARG A 12 -1.907 2.815 4.065 1.00 0.00 C ATOM 177 O ARG A 12 -2.623 2.957 5.062 1.00 0.00 O ATOM 178 CB ARG A 12 -3.840 1.535 2.678 1.00 0.00 C ATOM 179 CG ARG A 12 -4.736 1.088 3.848 1.00 0.00 C ATOM 180 CD ARG A 12 -6.199 0.752 3.481 1.00 0.00 C ATOM 181 NE ARG A 12 -6.766 -0.137 4.522 1.00 0.00 N ATOM 182 CZ ARG A 12 -7.987 -0.045 5.110 1.00 0.00 C ATOM 183 NH1 ARG A 12 -8.911 0.895 4.864 1.00 0.00 N ATOM 184 NH2 ARG A 12 -8.291 -0.965 6.006 1.00 0.00 N ATOM 0 H ARG A 12 -1.715 0.219 4.115 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.022 2.320 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.273 2.447 2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.910 0.771 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.286 0.210 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.741 1.877 4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.788 1.666 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.240 0.265 2.507 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.172 -0.906 4.832 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.723 1.628 4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.802 0.877 5.361 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.621 -1.701 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.196 -0.940 6.476 1.00 0.00 H new ATOM 198 N TYR A 13 -0.726 3.457 3.912 1.00 0.00 N ATOM 199 CA TYR A 13 0.010 4.135 5.017 1.00 0.00 C ATOM 200 C TYR A 13 0.233 5.706 4.889 1.00 0.00 C ATOM 201 O TYR A 13 -0.152 6.197 3.826 1.00 0.00 O ATOM 202 CB TYR A 13 1.453 3.425 5.102 1.00 0.00 C ATOM 203 CG TYR A 13 2.372 3.234 3.864 1.00 0.00 C ATOM 204 CD1 TYR A 13 2.608 4.265 2.952 1.00 0.00 C ATOM 205 CD2 TYR A 13 3.203 2.123 3.840 1.00 0.00 C ATOM 206 CE1 TYR A 13 3.667 4.202 2.075 1.00 0.00 C ATOM 207 CE2 TYR A 13 4.268 2.078 2.978 1.00 0.00 C ATOM 208 CZ TYR A 13 4.520 3.119 2.123 1.00 0.00 C ATOM 209 OH TYR A 13 5.666 3.073 1.385 1.00 0.00 O ATOM 0 H TYR A 13 -0.249 3.523 3.013 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.615 4.030 5.904 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.032 3.987 5.835 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.286 2.432 5.521 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.951 5.122 2.935 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.010 1.292 4.502 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.828 4.992 1.357 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.915 1.213 2.973 1.00 0.00 H new ATOM 0 HH TYR A 13 5.709 2.222 0.900 1.00 0.00 H new HETATM 219 N HYP A 14 0.894 6.538 5.838 1.00 0.00 N HETATM 220 CA HYP A 14 1.886 7.632 5.441 1.00 0.00 C HETATM 221 C HYP A 14 1.996 8.262 4.008 1.00 0.00 C HETATM 222 O HYP A 14 3.056 8.376 3.374 1.00 0.00 O HETATM 223 CB HYP A 14 3.176 6.874 5.811 1.00 0.00 C HETATM 224 CG HYP A 14 2.886 6.319 7.207 1.00 0.00 C HETATM 225 CD HYP A 14 1.373 6.067 7.196 1.00 0.00 C HETATM 226 OD1 HYP A 14 3.208 7.283 8.199 1.00 0.00 O HETATM 0 HD23 HYP A 14 0.878 6.614 7.998 1.00 0.00 H new HETATM 0 HD22 HYP A 14 1.150 5.011 7.346 1.00 0.00 H new HETATM 0 HG HYP A 14 3.467 5.425 7.432 1.00 0.00 H new HETATM 0 HD1 HYP A 14 3.016 6.915 9.087 1.00 0.00 H new HETATM 0 HB3 HYP A 14 3.389 6.076 5.100 1.00 0.00 H new HETATM 0 HB2 HYP A 14 4.042 7.536 5.816 1.00 0.00 H new HETATM 0 HA HYP A 14 1.587 8.565 5.920 1.00 0.00 H new ATOM 234 N GLY A 15 0.835 8.760 3.598 1.00 0.00 N ATOM 235 CA GLY A 15 0.597 9.417 2.301 1.00 0.00 C ATOM 236 C GLY A 15 0.481 8.498 1.066 1.00 0.00 C ATOM 237 O GLY A 15 1.228 8.632 0.093 1.00 0.00 O ATOM 0 H GLY A 15 -0.004 8.720 4.176 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.321 9.999 2.379 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.408 10.123 2.124 1.00 0.00 H new ATOM 241 N CYS A 16 -0.514 7.620 1.169 1.00 0.00 N ATOM 242 CA CYS A 16 -0.931 6.632 0.141 1.00 0.00 C ATOM 243 C CYS A 16 -2.438 6.774 -0.261 1.00 0.00 C ATOM 244 O CYS A 16 -2.764 6.417 -1.393 1.00 0.00 O ATOM 245 CB CYS A 16 -0.656 5.269 0.826 1.00 0.00 C ATOM 246 SG CYS A 16 -1.265 4.005 -0.250 1.00 0.00 S ATOM 0 H CYS A 16 -1.089 7.565 2.010 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.392 6.764 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.411 5.138 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.152 5.220 1.796 1.00 0.00 H new ATOM 251 N SER A 17 -3.361 7.128 0.658 1.00 0.00 N ATOM 252 CA SER A 17 -4.353 6.135 1.179 1.00 0.00 C ATOM 253 C SER A 17 -5.599 5.777 0.316 1.00 0.00 C ATOM 254 O SER A 17 -6.468 4.996 0.728 1.00 0.00 O ATOM 255 CB SER A 17 -4.801 6.625 2.574 1.00 0.00 C ATOM 256 OG SER A 17 -5.483 7.869 2.474 1.00 0.00 O ATOM 0 H SER A 17 -3.449 8.065 1.052 1.00 0.00 H new ATOM 0 HA SER A 17 -3.814 5.188 1.178 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.454 5.883 3.034 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.932 6.732 3.224 1.00 0.00 H new ATOM 0 HG SER A 17 -5.761 8.163 3.367 1.00 0.00 H new ATOM 262 N SER A 18 -5.573 6.283 -0.912 1.00 0.00 N ATOM 263 CA SER A 18 -6.343 5.731 -2.062 1.00 0.00 C ATOM 264 C SER A 18 -5.913 4.328 -2.614 1.00 0.00 C ATOM 265 O SER A 18 -6.725 3.777 -3.365 1.00 0.00 O ATOM 266 CB SER A 18 -6.255 6.779 -3.188 1.00 0.00 C ATOM 267 OG SER A 18 -7.086 6.413 -4.283 1.00 0.00 O ATOM 0 H SER A 18 -5.014 7.100 -1.158 1.00 0.00 H new ATOM 0 HA SER A 18 -7.351 5.546 -1.692 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.556 7.755 -2.807 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.222 6.873 -3.524 1.00 0.00 H new ATOM 0 HG SER A 18 -7.294 5.457 -4.230 1.00 0.00 H new ATOM 273 N ALA A 19 -4.710 3.775 -2.277 1.00 0.00 N ATOM 274 CA ALA A 19 -4.099 2.637 -3.025 1.00 0.00 C ATOM 275 C ALA A 19 -4.818 1.278 -2.784 1.00 0.00 C ATOM 276 O ALA A 19 -4.480 0.467 -1.905 1.00 0.00 O ATOM 277 CB ALA A 19 -2.617 2.495 -2.647 1.00 0.00 C ATOM 0 H ALA A 19 -4.146 4.100 -1.492 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.209 2.875 -4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.179 1.662 -3.197 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.088 3.414 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.531 2.308 -1.577 1.00 0.00 H new ATOM 283 N SER A 20 -5.826 1.080 -3.636 1.00 0.00 N ATOM 284 CA SER A 20 -6.535 -0.215 -3.745 1.00 0.00 C ATOM 285 C SER A 20 -5.775 -1.398 -4.407 1.00 0.00 C ATOM 286 O SER A 20 -6.287 -2.510 -4.325 1.00 0.00 O ATOM 287 CB SER A 20 -7.777 0.011 -4.599 1.00 0.00 C ATOM 288 OG SER A 20 -8.666 0.963 -4.026 1.00 0.00 O ATOM 0 H SER A 20 -6.178 1.799 -4.268 1.00 0.00 H new ATOM 0 HA SER A 20 -6.708 -0.512 -2.711 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.476 0.350 -5.590 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.300 -0.936 -4.732 1.00 0.00 H new ATOM 0 HG SER A 20 -9.445 1.075 -4.609 1.00 0.00 H new ATOM 294 N CYS A 21 -4.620 -1.195 -5.058 1.00 0.00 N ATOM 295 CA CYS A 21 -3.894 -2.210 -5.885 1.00 0.00 C ATOM 296 C CYS A 21 -3.641 -3.667 -5.323 1.00 0.00 C ATOM 297 O CYS A 21 -3.148 -4.517 -6.072 1.00 0.00 O ATOM 298 CB CYS A 21 -2.565 -1.521 -6.261 1.00 0.00 C ATOM 299 SG CYS A 21 -1.323 -1.560 -4.945 1.00 0.00 S ATOM 0 H CYS A 21 -4.138 -0.296 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.560 -2.463 -6.710 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.155 -2.003 -7.149 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.767 -0.483 -6.526 1.00 0.00 H new ATOM 304 N CYS A 22 -4.018 -3.925 -4.053 1.00 0.00 N ATOM 305 CA CYS A 22 -4.112 -5.269 -3.426 1.00 0.00 C ATOM 306 C CYS A 22 -5.391 -6.058 -3.876 1.00 0.00 C ATOM 307 O CYS A 22 -5.276 -6.964 -4.702 1.00 0.00 O ATOM 308 CB CYS A 22 -3.881 -4.993 -1.915 1.00 0.00 C ATOM 309 SG CYS A 22 -4.124 -6.478 -0.934 1.00 0.00 S ATOM 0 H CYS A 22 -4.276 -3.178 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.362 -5.989 -3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.870 -4.616 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.566 -4.215 -1.577 1.00 0.00 H new ATOM 314 N GLN A 23 -6.583 -5.681 -3.376 1.00 0.00 N ATOM 315 CA GLN A 23 -7.959 -5.837 -3.915 1.00 0.00 C ATOM 316 C GLN A 23 -8.106 -6.397 -5.371 1.00 0.00 C ATOM 317 O GLN A 23 -7.240 -6.101 -6.202 1.00 0.00 O ATOM 318 CB GLN A 23 -8.605 -4.415 -3.832 1.00 0.00 C ATOM 319 CG GLN A 23 -8.495 -3.519 -2.556 1.00 0.00 C ATOM 320 CD GLN A 23 -9.389 -3.949 -1.388 1.00 0.00 C ATOM 321 OE1 GLN A 23 -9.018 -4.803 -0.585 1.00 0.00 O ATOM 322 NE2 GLN A 23 -10.575 -3.372 -1.272 1.00 0.00 N ATOM 0 H GLN A 23 -6.614 -5.202 -2.476 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.449 -6.604 -3.315 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.192 -3.835 -4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.669 -4.543 -4.033 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.458 -3.517 -2.220 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.744 -2.493 -2.827 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.867 -2.665 -1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.197 -3.634 -0.507 1.00 0.00 H new ATOM 331 N ARG A 24 -9.176 -7.166 -5.645 1.00 0.00 N ATOM 332 CA ARG A 24 -9.458 -7.774 -6.965 1.00 0.00 C ATOM 333 C ARG A 24 -10.964 -7.501 -7.208 1.00 0.00 C ATOM 334 O ARG A 24 -11.834 -7.959 -6.465 1.00 0.00 O ATOM 335 CB ARG A 24 -9.144 -9.297 -6.951 1.00 0.00 C ATOM 336 CG ARG A 24 -7.658 -9.702 -7.156 1.00 0.00 C ATOM 337 CD ARG A 24 -7.358 -11.214 -7.184 1.00 0.00 C ATOM 338 NE ARG A 24 -7.689 -11.865 -8.484 1.00 0.00 N ATOM 339 CZ ARG A 24 -7.342 -13.122 -8.866 1.00 0.00 C ATOM 340 NH1 ARG A 24 -6.639 -14.003 -8.140 1.00 0.00 N ATOM 341 NH2 ARG A 24 -7.734 -13.512 -10.065 1.00 0.00 N ATOM 0 H ARG A 24 -9.883 -7.388 -4.945 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.840 -7.355 -7.759 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.480 -9.706 -5.998 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.738 -9.775 -7.730 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.312 -9.267 -8.094 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.068 -9.251 -6.358 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.301 -11.370 -6.968 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.921 -11.702 -6.389 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.228 -11.313 -9.151 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.313 -13.750 -7.207 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.430 -14.926 -8.520 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.272 -12.879 -10.657 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.499 -14.447 -10.399 1.00 0.00 H new HETATM 355 N NH2 A 25 -11.314 -6.752 -8.245 1.00 0.00 N TER 358 NH2 A 25