USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 ASN : amide:sc= -2.23! K(o=-2.2!,f=-0.39) USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0.349 USER MOD Set 2.2: A 19 LYS NZ :NH3+ -118:sc= 0.376 (180deg=-0.0508) USER MOD Set 3.1: A 4 GLN : amide:sc= -7.88! K(o=-9.3!,f=-2.3) USER MOD Set 3.2: A 6 GLN : amide:sc= -1.38 K(o=-9.3,f=-2.3) USER MOD Set 4.1: A 5 CYS SG : rot 137:sc= 0.196 USER MOD Set 4.2: A 8 CYS SG : rot -52:sc= -0.907 USER MOD Set 4.3: A 21 HIS : no HE2:sc= -2.04 K(o=-3.3,f=-5.5) USER MOD Set 4.4: A 26 HIS : no HD1:sc= -0.537 K(o=-3.3,f=-4.2) USER MOD Single : A 3 TYR OH : rot 72:sc= 1.12 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 142:sc= 0.331 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= -0.0116 (180deg=-0.135) USER MOD Single : A 24 THR OG1 : rot 89:sc= 0.372 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.061 (180deg=-0.638) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.890 5.799 -0.855 1.00 0.00 N ATOM 40 CA TYR A 3 -7.184 4.883 -1.791 1.00 0.00 C ATOM 41 C TYR A 3 -7.370 3.457 -1.246 1.00 0.00 C ATOM 42 O TYR A 3 -8.003 3.261 -0.226 1.00 0.00 O ATOM 43 CB TYR A 3 -5.685 5.246 -1.826 1.00 0.00 C ATOM 44 CG TYR A 3 -5.466 6.705 -2.283 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.909 7.779 -1.529 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.817 6.958 -3.474 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.705 9.070 -1.958 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.611 8.252 -3.901 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.055 9.317 -3.146 1.00 0.00 C ATOM 50 OH TYR A 3 -4.855 10.614 -3.572 1.00 0.00 O ATOM 0 HA TYR A 3 -7.580 4.963 -2.803 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.252 5.105 -0.836 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.162 4.570 -2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.420 7.601 -0.594 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.467 6.134 -4.078 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.057 9.896 -1.358 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.098 8.433 -4.834 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.171 11.040 -3.015 1.00 0.00 H new ATOM 60 N GLN A 4 -6.820 2.511 -1.963 1.00 0.00 N ATOM 61 CA GLN A 4 -6.905 1.070 -1.567 1.00 0.00 C ATOM 62 C GLN A 4 -5.527 0.453 -1.904 1.00 0.00 C ATOM 63 O GLN A 4 -4.746 1.082 -2.593 1.00 0.00 O ATOM 64 CB GLN A 4 -8.093 0.480 -2.380 1.00 0.00 C ATOM 65 CG GLN A 4 -8.587 -0.879 -1.824 1.00 0.00 C ATOM 66 CD GLN A 4 -7.716 -2.056 -2.287 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.495 -2.278 -3.461 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.203 -2.848 -1.390 1.00 0.00 N ATOM 0 H GLN A 4 -6.304 2.680 -2.826 1.00 0.00 H new ATOM 0 HA GLN A 4 -7.098 0.876 -0.512 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.919 1.191 -2.375 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.788 0.353 -3.419 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.592 -0.842 -0.735 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.616 -1.046 -2.142 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.377 -2.678 -0.400 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.627 -3.639 -1.678 1.00 0.00 H new ATOM 77 N CYS A 5 -5.253 -0.740 -1.426 1.00 0.00 N ATOM 78 CA CYS A 5 -3.927 -1.384 -1.725 1.00 0.00 C ATOM 79 C CYS A 5 -4.108 -2.495 -2.767 1.00 0.00 C ATOM 80 O CYS A 5 -3.636 -2.335 -3.874 1.00 0.00 O ATOM 81 CB CYS A 5 -3.329 -1.983 -0.429 1.00 0.00 C ATOM 82 SG CYS A 5 -1.752 -2.856 -0.598 1.00 0.00 S ATOM 0 H CYS A 5 -5.884 -1.294 -0.846 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.248 -0.628 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.197 -1.176 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.058 -2.673 -0.004 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.965 -2.524 0.382 1.00 0.00 H new ATOM 87 N GLN A 6 -4.772 -3.555 -2.359 1.00 0.00 N ATOM 88 CA GLN A 6 -5.091 -4.778 -3.186 1.00 0.00 C ATOM 89 C GLN A 6 -4.225 -5.961 -2.728 1.00 0.00 C ATOM 90 O GLN A 6 -4.619 -7.103 -2.868 1.00 0.00 O ATOM 91 CB GLN A 6 -4.839 -4.538 -4.720 1.00 0.00 C ATOM 92 CG GLN A 6 -5.377 -5.714 -5.585 1.00 0.00 C ATOM 93 CD GLN A 6 -6.915 -5.833 -5.536 1.00 0.00 C ATOM 94 OE1 GLN A 6 -7.480 -6.757 -6.088 1.00 0.00 O ATOM 95 NE2 GLN A 6 -7.645 -4.949 -4.908 1.00 0.00 N ATOM 0 H GLN A 6 -5.135 -3.626 -1.408 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.149 -4.995 -3.039 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.322 -3.610 -5.027 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.771 -4.415 -4.898 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.060 -5.574 -6.619 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.933 -6.647 -5.239 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.199 -4.163 -4.435 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.660 -5.046 -4.891 1.00 0.00 H new ATOM 104 N TYR A 7 -3.073 -5.649 -2.186 1.00 0.00 N ATOM 105 CA TYR A 7 -2.131 -6.709 -1.702 1.00 0.00 C ATOM 106 C TYR A 7 -2.517 -7.167 -0.287 1.00 0.00 C ATOM 107 O TYR A 7 -2.557 -8.355 -0.033 1.00 0.00 O ATOM 108 CB TYR A 7 -0.697 -6.133 -1.713 1.00 0.00 C ATOM 109 CG TYR A 7 -0.346 -5.688 -3.146 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.297 -6.613 -4.173 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.080 -4.359 -3.431 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.009 -6.219 -5.458 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.224 -3.968 -4.719 1.00 0.00 C ATOM 114 CZ TYR A 7 0.272 -4.895 -5.741 1.00 0.00 C ATOM 115 OH TYR A 7 0.575 -4.510 -7.031 1.00 0.00 O ATOM 0 H TYR A 7 -2.741 -4.693 -2.056 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.184 -7.578 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.625 -5.288 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.013 -6.884 -1.367 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.500 -7.653 -3.966 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.111 -3.624 -2.640 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.043 -6.953 -6.250 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.426 -2.928 -4.929 1.00 0.00 H new ATOM 0 HH TYR A 7 0.732 -3.543 -7.055 1.00 0.00 H new ATOM 125 N CYS A 8 -2.788 -6.228 0.585 1.00 0.00 N ATOM 126 CA CYS A 8 -3.181 -6.564 1.997 1.00 0.00 C ATOM 127 C CYS A 8 -4.620 -6.096 2.232 1.00 0.00 C ATOM 128 O CYS A 8 -5.386 -6.783 2.874 1.00 0.00 O ATOM 129 CB CYS A 8 -2.277 -5.845 2.982 1.00 0.00 C ATOM 130 SG CYS A 8 -2.311 -4.039 2.920 1.00 0.00 S ATOM 0 H CYS A 8 -2.754 -5.229 0.380 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.092 -7.640 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.549 -6.159 3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.252 -6.175 2.811 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.115 -3.643 1.697 1.00 0.00 H new ATOM 135 N GLU A 9 -4.873 -4.926 1.694 1.00 0.00 N ATOM 136 CA GLU A 9 -6.166 -4.161 1.716 1.00 0.00 C ATOM 137 C GLU A 9 -6.048 -2.923 2.620 1.00 0.00 C ATOM 138 O GLU A 9 -6.886 -2.666 3.465 1.00 0.00 O ATOM 139 CB GLU A 9 -7.388 -5.036 2.225 1.00 0.00 C ATOM 140 CG GLU A 9 -7.712 -6.202 1.242 1.00 0.00 C ATOM 141 CD GLU A 9 -7.902 -5.659 -0.185 1.00 0.00 C ATOM 142 OE1 GLU A 9 -8.880 -4.954 -0.386 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.047 -5.982 -0.992 1.00 0.00 O ATOM 0 H GLU A 9 -4.149 -4.419 1.185 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.359 -3.866 0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.159 -5.443 3.210 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.267 -4.402 2.339 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.904 -6.934 1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.616 -6.719 1.565 1.00 0.00 H new ATOM 150 N LEU A 10 -4.990 -2.178 2.404 1.00 0.00 N ATOM 151 CA LEU A 10 -4.748 -0.935 3.204 1.00 0.00 C ATOM 152 C LEU A 10 -5.234 0.262 2.372 1.00 0.00 C ATOM 153 O LEU A 10 -5.355 0.181 1.166 1.00 0.00 O ATOM 154 CB LEU A 10 -3.225 -0.789 3.497 1.00 0.00 C ATOM 155 CG LEU A 10 -2.928 0.539 4.273 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.467 0.483 5.716 1.00 0.00 C ATOM 157 CD2 LEU A 10 -1.441 0.863 4.268 1.00 0.00 C ATOM 0 H LEU A 10 -4.278 -2.380 1.702 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.282 -0.981 4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.880 -1.641 4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.668 -0.799 2.560 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.451 1.340 3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.243 1.421 6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.546 0.330 5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.993 -0.341 6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.269 1.790 4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.890 0.053 4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.097 0.979 3.240 1.00 0.00 H new ATOM 169 N ARG A 11 -5.492 1.337 3.069 1.00 0.00 N ATOM 170 CA ARG A 11 -5.973 2.602 2.442 1.00 0.00 C ATOM 171 C ARG A 11 -4.986 3.740 2.769 1.00 0.00 C ATOM 172 O ARG A 11 -3.972 3.507 3.398 1.00 0.00 O ATOM 173 CB ARG A 11 -7.365 2.907 2.997 1.00 0.00 C ATOM 174 CG ARG A 11 -8.344 1.783 2.583 1.00 0.00 C ATOM 175 CD ARG A 11 -9.767 2.178 2.993 1.00 0.00 C ATOM 176 NE ARG A 11 -10.708 1.176 2.411 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.591 1.539 1.518 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.204 2.222 0.475 1.00 0.00 N ATOM 179 NH2 ARG A 11 -12.840 1.206 1.699 1.00 0.00 N ATOM 0 H ARG A 11 -5.385 1.391 4.082 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.030 2.504 1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.325 2.987 4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.716 3.867 2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.295 1.620 1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.062 0.845 3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.858 2.201 4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.004 3.179 2.632 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.662 0.202 2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.220 2.468 0.363 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.885 2.510 -0.227 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.111 0.673 2.525 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.545 1.479 1.014 1.00 0.00 H new ATOM 193 N SER A 12 -5.292 4.942 2.344 1.00 0.00 N ATOM 194 CA SER A 12 -4.373 6.092 2.625 1.00 0.00 C ATOM 195 C SER A 12 -5.127 7.385 2.962 1.00 0.00 C ATOM 196 O SER A 12 -5.099 7.806 4.102 1.00 0.00 O ATOM 197 CB SER A 12 -3.465 6.274 1.385 1.00 0.00 C ATOM 198 OG SER A 12 -2.781 7.502 1.600 1.00 0.00 O ATOM 0 H SER A 12 -6.133 5.177 1.817 1.00 0.00 H new ATOM 0 HA SER A 12 -3.777 5.870 3.510 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.764 5.445 1.285 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.053 6.306 0.468 1.00 0.00 H new ATOM 0 HG SER A 12 -1.856 7.420 1.288 1.00 0.00 H new ATOM 204 N ALA A 13 -5.753 7.942 1.950 1.00 0.00 N ATOM 205 CA ALA A 13 -6.563 9.215 2.007 1.00 0.00 C ATOM 206 C ALA A 13 -5.796 10.330 1.281 1.00 0.00 C ATOM 207 O ALA A 13 -6.383 11.315 0.878 1.00 0.00 O ATOM 208 CB ALA A 13 -6.825 9.721 3.459 1.00 0.00 C ATOM 0 H ALA A 13 -5.734 7.534 1.015 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.522 8.986 1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.412 10.639 3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.373 8.961 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.873 9.918 3.953 1.00 0.00 H new ATOM 214 N ASP A 14 -4.506 10.131 1.135 1.00 0.00 N ATOM 215 CA ASP A 14 -3.610 11.126 0.460 1.00 0.00 C ATOM 216 C ASP A 14 -2.889 10.608 -0.799 1.00 0.00 C ATOM 217 O ASP A 14 -2.876 11.325 -1.780 1.00 0.00 O ATOM 218 CB ASP A 14 -2.561 11.610 1.488 1.00 0.00 C ATOM 219 CG ASP A 14 -1.928 10.400 2.204 1.00 0.00 C ATOM 220 OD1 ASP A 14 -2.569 9.897 3.115 1.00 0.00 O ATOM 221 OD2 ASP A 14 -0.842 10.036 1.798 1.00 0.00 O ATOM 0 H ASP A 14 -4.024 9.295 1.466 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.254 11.933 0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.788 12.191 0.985 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.032 12.269 2.217 1.00 0.00 H new ATOM 226 N SER A 15 -2.330 9.418 -0.727 1.00 0.00 N ATOM 227 CA SER A 15 -1.570 8.721 -1.839 1.00 0.00 C ATOM 228 C SER A 15 -0.140 8.400 -1.365 1.00 0.00 C ATOM 229 O SER A 15 0.317 7.281 -1.487 1.00 0.00 O ATOM 230 CB SER A 15 -1.433 9.587 -3.128 1.00 0.00 C ATOM 231 OG SER A 15 -0.747 8.739 -4.037 1.00 0.00 O ATOM 0 H SER A 15 -2.373 8.857 0.124 1.00 0.00 H new ATOM 0 HA SER A 15 -2.142 7.824 -2.077 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.408 9.883 -3.516 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.874 10.503 -2.937 1.00 0.00 H new ATOM 0 HG SER A 15 -0.617 9.208 -4.888 1.00 0.00 H new ATOM 237 N SER A 16 0.538 9.392 -0.842 1.00 0.00 N ATOM 238 CA SER A 16 1.942 9.202 -0.340 1.00 0.00 C ATOM 239 C SER A 16 2.068 7.958 0.557 1.00 0.00 C ATOM 240 O SER A 16 2.903 7.099 0.349 1.00 0.00 O ATOM 241 CB SER A 16 2.357 10.457 0.452 1.00 0.00 C ATOM 242 OG SER A 16 3.620 10.131 1.017 1.00 0.00 O ATOM 0 H SER A 16 0.176 10.340 -0.739 1.00 0.00 H new ATOM 0 HA SER A 16 2.598 9.053 -1.198 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.428 11.329 -0.198 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.627 10.695 1.226 1.00 0.00 H new ATOM 0 HG SER A 16 3.951 10.891 1.539 1.00 0.00 H new ATOM 248 N ASN A 17 1.192 7.944 1.526 1.00 0.00 N ATOM 249 CA ASN A 17 1.096 6.860 2.549 1.00 0.00 C ATOM 250 C ASN A 17 0.701 5.482 1.981 1.00 0.00 C ATOM 251 O ASN A 17 0.545 4.534 2.726 1.00 0.00 O ATOM 252 CB ASN A 17 0.077 7.330 3.605 1.00 0.00 C ATOM 253 CG ASN A 17 0.483 8.689 4.221 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.202 9.203 5.081 1.00 0.00 O ATOM 255 ND2 ASN A 17 1.565 9.315 3.835 1.00 0.00 N ATOM 0 H ASN A 17 0.501 8.683 1.655 1.00 0.00 H new ATOM 0 HA ASN A 17 2.086 6.701 2.976 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.908 7.417 3.147 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.003 6.582 4.393 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.813 10.211 4.255 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.160 8.907 3.114 1.00 0.00 H new ATOM 262 N LEU A 18 0.554 5.417 0.680 1.00 0.00 N ATOM 263 CA LEU A 18 0.178 4.152 -0.024 1.00 0.00 C ATOM 264 C LEU A 18 1.478 3.720 -0.702 1.00 0.00 C ATOM 265 O LEU A 18 1.910 2.595 -0.555 1.00 0.00 O ATOM 266 CB LEU A 18 -0.920 4.438 -1.075 1.00 0.00 C ATOM 267 CG LEU A 18 -1.395 3.125 -1.760 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.192 2.243 -0.770 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.296 3.487 -2.956 1.00 0.00 C ATOM 0 H LEU A 18 0.684 6.215 0.058 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.222 3.388 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.767 4.929 -0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.537 5.127 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.521 2.565 -2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.513 1.331 -1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.559 1.986 0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.066 2.790 -0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.636 2.574 -3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.159 4.053 -2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.732 4.091 -3.667 1.00 0.00 H new ATOM 281 N LYS A 19 2.061 4.639 -1.436 1.00 0.00 N ATOM 282 CA LYS A 19 3.346 4.340 -2.144 1.00 0.00 C ATOM 283 C LYS A 19 4.378 3.820 -1.127 1.00 0.00 C ATOM 284 O LYS A 19 4.933 2.752 -1.303 1.00 0.00 O ATOM 285 CB LYS A 19 3.881 5.626 -2.829 1.00 0.00 C ATOM 286 CG LYS A 19 3.288 5.754 -4.254 1.00 0.00 C ATOM 287 CD LYS A 19 3.952 6.947 -4.982 1.00 0.00 C ATOM 288 CE LYS A 19 3.276 8.278 -4.599 1.00 0.00 C ATOM 289 NZ LYS A 19 1.989 8.392 -5.340 1.00 0.00 N ATOM 0 H LYS A 19 1.702 5.583 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 19 3.173 3.580 -2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.615 6.501 -2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.969 5.594 -2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.455 4.834 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.209 5.902 -4.199 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.011 6.988 -4.728 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.888 6.800 -6.060 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.098 8.315 -3.524 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.928 9.117 -4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.021 9.222 -5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.839 7.535 -5.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.207 8.499 -4.663 1.00 0.00 H new ATOM 303 N THR A 20 4.594 4.593 -0.087 1.00 0.00 N ATOM 304 CA THR A 20 5.578 4.186 0.964 1.00 0.00 C ATOM 305 C THR A 20 5.099 2.891 1.631 1.00 0.00 C ATOM 306 O THR A 20 5.917 2.040 1.920 1.00 0.00 O ATOM 307 CB THR A 20 5.714 5.351 1.991 1.00 0.00 C ATOM 308 OG1 THR A 20 6.726 4.911 2.890 1.00 0.00 O ATOM 309 CG2 THR A 20 4.459 5.554 2.861 1.00 0.00 C ATOM 0 H THR A 20 4.131 5.487 0.078 1.00 0.00 H new ATOM 0 HA THR A 20 6.559 3.992 0.529 1.00 0.00 H new ATOM 0 HB THR A 20 5.906 6.279 1.452 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.875 5.596 3.575 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.625 6.380 3.552 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.606 5.781 2.222 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.257 4.644 3.426 1.00 0.00 H new ATOM 317 N HIS A 21 3.809 2.781 1.865 1.00 0.00 N ATOM 318 CA HIS A 21 3.267 1.544 2.503 1.00 0.00 C ATOM 319 C HIS A 21 3.781 0.313 1.738 1.00 0.00 C ATOM 320 O HIS A 21 4.496 -0.501 2.282 1.00 0.00 O ATOM 321 CB HIS A 21 1.716 1.586 2.467 1.00 0.00 C ATOM 322 CG HIS A 21 1.157 0.163 2.580 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.288 -0.602 3.614 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.439 -0.597 1.667 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.714 -1.739 3.386 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.180 -1.771 2.193 1.00 0.00 N ATOM 0 H HIS A 21 3.114 3.494 1.641 1.00 0.00 H new ATOM 0 HA HIS A 21 3.598 1.484 3.540 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.340 2.201 3.285 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.377 2.048 1.540 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.770 -0.348 4.477 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.141 -0.274 0.681 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.680 -2.557 4.091 1.00 0.00 H new ATOM 334 N ILE A 22 3.385 0.234 0.493 1.00 0.00 N ATOM 335 CA ILE A 22 3.789 -0.898 -0.394 1.00 0.00 C ATOM 336 C ILE A 22 5.282 -1.217 -0.331 1.00 0.00 C ATOM 337 O ILE A 22 5.664 -2.313 0.016 1.00 0.00 O ATOM 338 CB ILE A 22 3.378 -0.551 -1.848 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.830 -0.461 -1.903 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.889 -1.664 -2.810 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.365 -0.003 -3.296 1.00 0.00 C ATOM 0 H ILE A 22 2.783 0.925 0.044 1.00 0.00 H new ATOM 0 HA ILE A 22 3.277 -1.794 -0.043 1.00 0.00 H new ATOM 0 HB ILE A 22 3.815 0.399 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.395 -1.433 -1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.474 0.238 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.601 -1.421 -3.833 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.975 -1.731 -2.745 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.449 -2.620 -2.526 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.277 0.054 -3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.784 0.979 -3.515 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.704 -0.718 -4.046 1.00 0.00 H new ATOM 353 N LYS A 23 6.094 -0.254 -0.670 1.00 0.00 N ATOM 354 CA LYS A 23 7.569 -0.481 -0.642 1.00 0.00 C ATOM 355 C LYS A 23 8.089 -1.104 0.670 1.00 0.00 C ATOM 356 O LYS A 23 9.049 -1.850 0.655 1.00 0.00 O ATOM 357 CB LYS A 23 8.272 0.867 -0.900 1.00 0.00 C ATOM 358 CG LYS A 23 7.855 1.448 -2.287 1.00 0.00 C ATOM 359 CD LYS A 23 8.172 0.497 -3.482 1.00 0.00 C ATOM 360 CE LYS A 23 9.663 0.104 -3.538 1.00 0.00 C ATOM 361 NZ LYS A 23 10.527 1.317 -3.593 1.00 0.00 N ATOM 0 H LYS A 23 5.803 0.678 -0.965 1.00 0.00 H new ATOM 0 HA LYS A 23 7.798 -1.210 -1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.015 1.574 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.353 0.732 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.786 1.661 -2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.367 2.397 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.564 -0.404 -3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.892 0.985 -4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.920 -0.492 -2.662 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.847 -0.519 -4.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.510 1.035 -3.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.194 1.946 -4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.481 1.818 -2.683 1.00 0.00 H new ATOM 375 N THR A 24 7.439 -0.784 1.762 1.00 0.00 N ATOM 376 CA THR A 24 7.861 -1.323 3.102 1.00 0.00 C ATOM 377 C THR A 24 7.188 -2.610 3.609 1.00 0.00 C ATOM 378 O THR A 24 7.844 -3.471 4.162 1.00 0.00 O ATOM 379 CB THR A 24 7.639 -0.191 4.129 1.00 0.00 C ATOM 380 OG1 THR A 24 8.235 0.958 3.542 1.00 0.00 O ATOM 381 CG2 THR A 24 8.442 -0.408 5.424 1.00 0.00 C ATOM 0 H THR A 24 6.627 -0.168 1.787 1.00 0.00 H new ATOM 0 HA THR A 24 8.899 -1.630 2.977 1.00 0.00 H new ATOM 0 HB THR A 24 6.576 -0.127 4.361 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.574 1.423 2.988 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.251 0.415 6.113 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.138 -1.347 5.887 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.506 -0.446 5.190 1.00 0.00 H new ATOM 389 N LYS A 25 5.908 -2.705 3.405 1.00 0.00 N ATOM 390 CA LYS A 25 5.108 -3.896 3.849 1.00 0.00 C ATOM 391 C LYS A 25 4.967 -4.996 2.784 1.00 0.00 C ATOM 392 O LYS A 25 4.590 -6.106 3.112 1.00 0.00 O ATOM 393 CB LYS A 25 3.702 -3.410 4.262 1.00 0.00 C ATOM 394 CG LYS A 25 3.780 -2.336 5.386 1.00 0.00 C ATOM 395 CD LYS A 25 4.465 -2.898 6.662 1.00 0.00 C ATOM 396 CE LYS A 25 4.400 -1.855 7.793 1.00 0.00 C ATOM 397 NZ LYS A 25 2.981 -1.545 8.135 1.00 0.00 N ATOM 0 H LYS A 25 5.358 -1.987 2.934 1.00 0.00 H new ATOM 0 HA LYS A 25 5.649 -4.348 4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.190 -2.994 3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.109 -4.257 4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.335 -1.470 5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.776 -1.992 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.972 -3.818 6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.503 -3.150 6.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.919 -2.232 8.674 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.914 -0.944 7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.933 -1.156 9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.606 -0.847 7.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.414 -2.415 8.084 1.00 0.00 H new ATOM 411 N HIS A 26 5.268 -4.671 1.552 1.00 0.00 N ATOM 412 CA HIS A 26 5.159 -5.674 0.442 1.00 0.00 C ATOM 413 C HIS A 26 6.505 -5.873 -0.260 1.00 0.00 C ATOM 414 O HIS A 26 6.877 -6.997 -0.541 1.00 0.00 O ATOM 415 CB HIS A 26 4.073 -5.181 -0.550 1.00 0.00 C ATOM 416 CG HIS A 26 2.724 -5.169 0.191 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.256 -6.169 0.868 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.747 -4.192 0.325 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.109 -5.863 1.381 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.756 -4.644 1.066 1.00 0.00 N ATOM 0 H HIS A 26 5.588 -3.747 1.263 1.00 0.00 H new ATOM 0 HA HIS A 26 4.874 -6.645 0.848 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.316 -4.183 -0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.025 -5.837 -1.419 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.793 -3.206 -0.114 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.518 -6.529 1.992 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.097 -4.153 1.334 1.00 0.00 H new ATOM 428 N SER A 27 7.199 -4.793 -0.524 1.00 0.00 N ATOM 429 CA SER A 27 8.532 -4.897 -1.210 1.00 0.00 C ATOM 430 C SER A 27 9.641 -4.556 -0.207 1.00 0.00 C ATOM 431 O SER A 27 10.629 -3.920 -0.526 1.00 0.00 O ATOM 432 CB SER A 27 8.554 -3.922 -2.397 1.00 0.00 C ATOM 433 OG SER A 27 7.412 -4.268 -3.171 1.00 0.00 O ATOM 0 H SER A 27 6.904 -3.844 -0.296 1.00 0.00 H new ATOM 0 HA SER A 27 8.696 -5.909 -1.579 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.505 -2.887 -2.060 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.471 -4.025 -2.977 1.00 0.00 H new ATOM 0 HG SER A 27 7.357 -3.681 -3.954 1.00 0.00 H new