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 12 SER OG : rot -114:sc= 0.0745 USER MOD Set 1.2: A 17 ASN : amide:sc= -0.317 K(o=-0.24,f=-1.6) USER MOD Set 2.1: A 5 CYS SG : rot 152:sc= -2.52! USER MOD Set 2.2: A 8 CYS SG : rot -42:sc= -0.512 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.958 K(o=-6.2,f=-7) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -2.21 K(o=-6.2,f=-6.8!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.644 K(o=-0.64,f=-1.9!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.537 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0476) USER MOD Single : A 20 THR OG1 : rot -51:sc= 0.84 USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.184) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 140:sc= -2.51 (180deg=-4.9!) USER MOD Single : A 27 SER OG : rot -144:sc= -0.603 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.535 6.674 -0.707 1.00 0.00 N ATOM 40 CA TYR A 3 -6.905 5.567 -1.506 1.00 0.00 C ATOM 41 C TYR A 3 -6.858 4.286 -0.669 1.00 0.00 C ATOM 42 O TYR A 3 -6.791 4.338 0.542 1.00 0.00 O ATOM 43 CB TYR A 3 -5.453 5.931 -1.914 1.00 0.00 C ATOM 44 CG TYR A 3 -5.439 6.908 -3.100 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.914 8.192 -2.960 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.950 6.508 -4.330 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.902 9.071 -4.023 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.938 7.384 -5.393 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.415 8.671 -5.247 1.00 0.00 C ATOM 50 OH TYR A 3 -5.401 9.549 -6.310 1.00 0.00 O ATOM 0 HA TYR A 3 -7.507 5.420 -2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.935 6.377 -1.065 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.909 5.025 -2.179 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.301 8.516 -2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.575 5.503 -4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.276 10.076 -3.895 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.552 7.061 -6.349 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.024 9.104 -7.097 1.00 0.00 H new ATOM 60 N GLN A 4 -6.886 3.171 -1.351 1.00 0.00 N ATOM 61 CA GLN A 4 -6.839 1.842 -0.661 1.00 0.00 C ATOM 62 C GLN A 4 -5.682 1.047 -1.299 1.00 0.00 C ATOM 63 O GLN A 4 -5.137 1.454 -2.309 1.00 0.00 O ATOM 64 CB GLN A 4 -8.198 1.130 -0.883 1.00 0.00 C ATOM 65 CG GLN A 4 -8.369 -0.033 0.128 1.00 0.00 C ATOM 66 CD GLN A 4 -9.497 -0.951 -0.348 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.607 -0.927 0.149 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.232 -1.776 -1.325 1.00 0.00 N ATOM 0 H GLN A 4 -6.940 3.121 -2.368 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.673 1.935 0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.013 1.844 -0.767 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.253 0.746 -1.902 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.439 -0.595 0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.598 0.361 1.118 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.300 -1.793 -1.739 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.957 -2.403 -1.674 1.00 0.00 H new ATOM 77 N CYS A 5 -5.338 -0.063 -0.698 1.00 0.00 N ATOM 78 CA CYS A 5 -4.237 -0.922 -1.222 1.00 0.00 C ATOM 79 C CYS A 5 -4.853 -2.102 -1.983 1.00 0.00 C ATOM 80 O CYS A 5 -5.978 -2.492 -1.730 1.00 0.00 O ATOM 81 CB CYS A 5 -3.404 -1.422 -0.032 1.00 0.00 C ATOM 82 SG CYS A 5 -1.967 -2.454 -0.417 1.00 0.00 S ATOM 0 H CYS A 5 -5.783 -0.415 0.149 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.593 -0.363 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.058 -0.554 0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.061 -1.988 0.629 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.067 -2.308 0.510 1.00 0.00 H new ATOM 87 N GLN A 6 -4.073 -2.613 -2.900 1.00 0.00 N ATOM 88 CA GLN A 6 -4.500 -3.772 -3.747 1.00 0.00 C ATOM 89 C GLN A 6 -3.403 -4.847 -3.630 1.00 0.00 C ATOM 90 O GLN A 6 -2.991 -5.466 -4.594 1.00 0.00 O ATOM 91 CB GLN A 6 -4.667 -3.229 -5.188 1.00 0.00 C ATOM 92 CG GLN A 6 -5.255 -4.267 -6.186 1.00 0.00 C ATOM 93 CD GLN A 6 -6.677 -4.696 -5.795 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.902 -5.360 -4.803 1.00 0.00 O ATOM 95 NE2 GLN A 6 -7.672 -4.327 -6.559 1.00 0.00 N ATOM 0 H GLN A 6 -3.135 -2.268 -3.103 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.443 -4.224 -3.441 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.317 -2.354 -5.164 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.697 -2.895 -5.555 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.268 -3.840 -7.189 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.608 -5.144 -6.221 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.494 -3.769 -7.394 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.626 -4.597 -6.320 1.00 0.00 H new ATOM 104 N TYR A 7 -2.970 -5.010 -2.406 1.00 0.00 N ATOM 105 CA TYR A 7 -1.910 -6.001 -2.057 1.00 0.00 C ATOM 106 C TYR A 7 -2.363 -6.773 -0.812 1.00 0.00 C ATOM 107 O TYR A 7 -2.353 -7.988 -0.801 1.00 0.00 O ATOM 108 CB TYR A 7 -0.601 -5.235 -1.798 1.00 0.00 C ATOM 109 CG TYR A 7 -0.156 -4.542 -3.098 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.201 -5.311 -4.186 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.108 -3.164 -3.212 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.596 -4.723 -5.366 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.288 -2.574 -4.397 1.00 0.00 C ATOM 114 CZ TYR A 7 0.644 -3.350 -5.481 1.00 0.00 C ATOM 115 OH TYR A 7 1.039 -2.764 -6.668 1.00 0.00 O ATOM 0 H TYR A 7 -3.320 -4.479 -1.609 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.742 -6.713 -2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.747 -4.497 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.173 -5.920 -1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.170 -6.388 -4.111 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.382 -2.546 -2.370 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.870 -5.342 -6.208 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.319 -1.497 -4.475 1.00 0.00 H new ATOM 0 HH TYR A 7 1.014 -1.789 -6.575 1.00 0.00 H new ATOM 125 N CYS A 8 -2.746 -6.023 0.194 1.00 0.00 N ATOM 126 CA CYS A 8 -3.220 -6.614 1.483 1.00 0.00 C ATOM 127 C CYS A 8 -4.710 -6.319 1.677 1.00 0.00 C ATOM 128 O CYS A 8 -5.474 -7.238 1.898 1.00 0.00 O ATOM 129 CB CYS A 8 -2.434 -6.015 2.662 1.00 0.00 C ATOM 130 SG CYS A 8 -2.411 -4.216 2.870 1.00 0.00 S ATOM 0 H CYS A 8 -2.749 -5.003 0.173 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.060 -7.692 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.833 -6.448 3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.401 -6.350 2.574 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.255 -3.647 1.712 1.00 0.00 H new ATOM 135 N GLU A 9 -5.046 -5.052 1.574 1.00 0.00 N ATOM 136 CA GLU A 9 -6.447 -4.510 1.731 1.00 0.00 C ATOM 137 C GLU A 9 -6.340 -3.093 2.311 1.00 0.00 C ATOM 138 O GLU A 9 -6.995 -2.206 1.807 1.00 0.00 O ATOM 139 CB GLU A 9 -7.309 -5.388 2.721 1.00 0.00 C ATOM 140 CG GLU A 9 -8.735 -4.821 2.993 1.00 0.00 C ATOM 141 CD GLU A 9 -8.721 -3.521 3.829 1.00 0.00 C ATOM 142 OE1 GLU A 9 -8.149 -3.558 4.908 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.288 -2.558 3.340 1.00 0.00 O ATOM 0 H GLU A 9 -4.361 -4.323 1.374 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.935 -4.519 0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.401 -6.394 2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.778 -5.477 3.669 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.231 -4.629 2.041 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.326 -5.574 3.514 1.00 0.00 H new ATOM 150 N LEU A 10 -5.529 -2.959 3.338 1.00 0.00 N ATOM 151 CA LEU A 10 -5.260 -1.671 4.079 1.00 0.00 C ATOM 152 C LEU A 10 -5.583 -0.356 3.328 1.00 0.00 C ATOM 153 O LEU A 10 -5.495 -0.273 2.119 1.00 0.00 O ATOM 154 CB LEU A 10 -3.758 -1.661 4.487 1.00 0.00 C ATOM 155 CG LEU A 10 -3.448 -0.546 5.557 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.203 -1.201 6.936 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.203 0.274 5.152 1.00 0.00 C ATOM 0 H LEU A 10 -5.006 -3.747 3.719 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.946 -1.674 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.484 -2.636 4.889 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.142 -1.497 3.603 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.306 0.125 5.612 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.989 -0.427 7.673 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.092 -1.755 7.239 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.355 -1.883 6.869 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.009 1.037 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.340 -0.388 5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.380 0.752 4.189 1.00 0.00 H new ATOM 169 N ARG A 11 -5.939 0.643 4.093 1.00 0.00 N ATOM 170 CA ARG A 11 -6.282 1.986 3.523 1.00 0.00 C ATOM 171 C ARG A 11 -5.164 3.005 3.789 1.00 0.00 C ATOM 172 O ARG A 11 -4.392 2.868 4.718 1.00 0.00 O ATOM 173 CB ARG A 11 -7.586 2.507 4.167 1.00 0.00 C ATOM 174 CG ARG A 11 -7.528 2.313 5.714 1.00 0.00 C ATOM 175 CD ARG A 11 -8.220 3.465 6.472 1.00 0.00 C ATOM 176 NE ARG A 11 -7.370 4.693 6.349 1.00 0.00 N ATOM 177 CZ ARG A 11 -7.886 5.840 5.991 1.00 0.00 C ATOM 178 NH1 ARG A 11 -8.398 5.980 4.799 1.00 0.00 N ATOM 179 NH2 ARG A 11 -7.866 6.825 6.847 1.00 0.00 N ATOM 0 H ARG A 11 -6.009 0.586 5.109 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.407 1.870 2.446 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.723 3.562 3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.443 1.973 3.757 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.004 1.369 5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.487 2.245 6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.212 3.648 6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.355 3.201 7.521 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.371 4.633 6.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.396 5.195 4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.801 6.874 4.519 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.454 6.690 7.770 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.262 7.730 6.593 1.00 0.00 H new ATOM 193 N SER A 12 -5.132 3.999 2.939 1.00 0.00 N ATOM 194 CA SER A 12 -4.125 5.102 3.017 1.00 0.00 C ATOM 195 C SER A 12 -4.867 6.430 2.824 1.00 0.00 C ATOM 196 O SER A 12 -5.951 6.455 2.274 1.00 0.00 O ATOM 197 CB SER A 12 -3.086 4.890 1.901 1.00 0.00 C ATOM 198 OG SER A 12 -2.176 5.982 1.981 1.00 0.00 O ATOM 0 H SER A 12 -5.788 4.095 2.164 1.00 0.00 H new ATOM 0 HA SER A 12 -3.611 5.112 3.978 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.565 3.941 2.031 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.568 4.858 0.924 1.00 0.00 H new ATOM 0 HG SER A 12 -2.255 6.533 1.175 1.00 0.00 H new ATOM 204 N ALA A 13 -4.260 7.505 3.264 1.00 0.00 N ATOM 205 CA ALA A 13 -4.918 8.835 3.108 1.00 0.00 C ATOM 206 C ALA A 13 -4.960 9.133 1.608 1.00 0.00 C ATOM 207 O ALA A 13 -6.019 9.239 1.025 1.00 0.00 O ATOM 208 CB ALA A 13 -4.091 9.896 3.856 1.00 0.00 C ATOM 0 H ALA A 13 -3.347 7.518 3.719 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.926 8.843 3.522 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.566 10.871 3.747 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.036 9.636 4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.085 9.934 3.439 1.00 0.00 H new ATOM 214 N ASP A 14 -3.802 9.262 1.014 1.00 0.00 N ATOM 215 CA ASP A 14 -3.730 9.547 -0.451 1.00 0.00 C ATOM 216 C ASP A 14 -2.637 8.680 -1.094 1.00 0.00 C ATOM 217 O ASP A 14 -1.870 8.043 -0.396 1.00 0.00 O ATOM 218 CB ASP A 14 -3.421 11.045 -0.625 1.00 0.00 C ATOM 219 CG ASP A 14 -3.430 11.408 -2.118 1.00 0.00 C ATOM 220 OD1 ASP A 14 -4.532 11.557 -2.620 1.00 0.00 O ATOM 221 OD2 ASP A 14 -2.340 11.496 -2.662 1.00 0.00 O ATOM 0 H ASP A 14 -2.899 9.182 1.482 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.674 9.309 -0.941 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.160 11.643 -0.092 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.449 11.278 -0.190 1.00 0.00 H new ATOM 226 N SER A 15 -2.602 8.676 -2.409 1.00 0.00 N ATOM 227 CA SER A 15 -1.584 7.884 -3.181 1.00 0.00 C ATOM 228 C SER A 15 -0.212 8.175 -2.550 1.00 0.00 C ATOM 229 O SER A 15 0.541 7.284 -2.207 1.00 0.00 O ATOM 230 CB SER A 15 -1.607 8.342 -4.645 1.00 0.00 C ATOM 231 OG SER A 15 -0.647 7.512 -5.286 1.00 0.00 O ATOM 0 H SER A 15 -3.252 9.201 -2.993 1.00 0.00 H new ATOM 0 HA SER A 15 -1.795 6.815 -3.149 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.597 8.219 -5.085 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.346 9.396 -4.736 1.00 0.00 H new ATOM 0 HG SER A 15 -0.600 7.741 -6.238 1.00 0.00 H new ATOM 237 N SER A 16 0.010 9.462 -2.450 1.00 0.00 N ATOM 238 CA SER A 16 1.245 10.074 -1.876 1.00 0.00 C ATOM 239 C SER A 16 1.848 9.282 -0.700 1.00 0.00 C ATOM 240 O SER A 16 3.053 9.193 -0.567 1.00 0.00 O ATOM 241 CB SER A 16 0.877 11.497 -1.442 1.00 0.00 C ATOM 242 OG SER A 16 -0.132 11.336 -0.452 1.00 0.00 O ATOM 0 H SER A 16 -0.666 10.157 -2.767 1.00 0.00 H new ATOM 0 HA SER A 16 2.024 10.069 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.743 12.022 -1.040 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.512 12.084 -2.285 1.00 0.00 H new ATOM 0 HG SER A 16 -0.415 12.216 -0.127 1.00 0.00 H new ATOM 248 N ASN A 17 0.972 8.735 0.112 1.00 0.00 N ATOM 249 CA ASN A 17 1.391 7.938 1.304 1.00 0.00 C ATOM 250 C ASN A 17 1.350 6.449 0.963 1.00 0.00 C ATOM 251 O ASN A 17 2.298 5.750 1.253 1.00 0.00 O ATOM 252 CB ASN A 17 0.431 8.266 2.472 1.00 0.00 C ATOM 253 CG ASN A 17 0.840 7.489 3.734 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.769 6.278 3.794 1.00 0.00 O ATOM 255 ND2 ASN A 17 1.276 8.157 4.767 1.00 0.00 N ATOM 0 H ASN A 17 -0.038 8.812 -0.008 1.00 0.00 H new ATOM 0 HA ASN A 17 2.410 8.189 1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.447 9.337 2.675 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.591 8.010 2.194 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.553 7.662 5.615 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.339 9.174 4.727 1.00 0.00 H new ATOM 262 N LEU A 18 0.267 5.998 0.379 1.00 0.00 N ATOM 263 CA LEU A 18 0.128 4.552 -0.008 1.00 0.00 C ATOM 264 C LEU A 18 1.461 3.991 -0.560 1.00 0.00 C ATOM 265 O LEU A 18 1.915 2.925 -0.190 1.00 0.00 O ATOM 266 CB LEU A 18 -0.995 4.457 -1.070 1.00 0.00 C ATOM 267 CG LEU A 18 -1.249 2.989 -1.518 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.729 2.125 -0.333 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.320 2.982 -2.628 1.00 0.00 C ATOM 0 H LEU A 18 -0.541 6.577 0.149 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.126 3.953 0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.915 4.877 -0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.726 5.060 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.315 2.569 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.899 1.103 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.969 2.125 0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.658 2.535 0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.505 1.957 -2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.244 3.415 -2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.969 3.570 -3.476 1.00 0.00 H new ATOM 281 N LYS A 19 2.034 4.760 -1.449 1.00 0.00 N ATOM 282 CA LYS A 19 3.331 4.414 -2.107 1.00 0.00 C ATOM 283 C LYS A 19 4.369 3.840 -1.112 1.00 0.00 C ATOM 284 O LYS A 19 4.969 2.815 -1.370 1.00 0.00 O ATOM 285 CB LYS A 19 3.855 5.700 -2.786 1.00 0.00 C ATOM 286 CG LYS A 19 4.929 5.345 -3.843 1.00 0.00 C ATOM 287 CD LYS A 19 5.266 6.615 -4.661 1.00 0.00 C ATOM 288 CE LYS A 19 6.151 6.255 -5.866 1.00 0.00 C ATOM 289 NZ LYS A 19 7.456 5.681 -5.425 1.00 0.00 N ATOM 0 H LYS A 19 1.640 5.649 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 19 3.169 3.624 -2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.030 6.232 -3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.278 6.369 -2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.825 4.962 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.563 4.558 -4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.347 7.089 -5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.779 7.338 -4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.631 5.537 -6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.328 7.145 -6.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.078 5.558 -6.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.907 6.326 -4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.294 4.759 -4.973 1.00 0.00 H new ATOM 303 N THR A 20 4.541 4.509 0.008 1.00 0.00 N ATOM 304 CA THR A 20 5.529 4.028 1.029 1.00 0.00 C ATOM 305 C THR A 20 4.955 2.799 1.738 1.00 0.00 C ATOM 306 O THR A 20 5.697 1.862 1.973 1.00 0.00 O ATOM 307 CB THR A 20 5.831 5.146 2.077 1.00 0.00 C ATOM 308 OG1 THR A 20 4.639 5.397 2.807 1.00 0.00 O ATOM 309 CG2 THR A 20 6.162 6.491 1.388 1.00 0.00 C ATOM 0 H THR A 20 4.042 5.363 0.257 1.00 0.00 H new ATOM 0 HA THR A 20 6.461 3.769 0.526 1.00 0.00 H new ATOM 0 HB THR A 20 6.666 4.809 2.691 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.900 5.553 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.367 7.247 2.146 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.038 6.368 0.752 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.314 6.807 0.780 1.00 0.00 H new ATOM 317 N HIS A 21 3.678 2.827 2.070 1.00 0.00 N ATOM 318 CA HIS A 21 3.050 1.640 2.759 1.00 0.00 C ATOM 319 C HIS A 21 3.545 0.375 2.029 1.00 0.00 C ATOM 320 O HIS A 21 4.111 -0.518 2.629 1.00 0.00 O ATOM 321 CB HIS A 21 1.488 1.727 2.682 1.00 0.00 C ATOM 322 CG HIS A 21 0.901 0.313 2.806 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.933 -0.423 3.870 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.262 -0.471 1.863 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.370 -1.565 3.629 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.057 -1.634 2.394 1.00 0.00 N ATOM 0 H HIS A 21 3.049 3.611 1.896 1.00 0.00 H new ATOM 0 HA HIS A 21 3.330 1.617 3.812 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.107 2.364 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.182 2.180 1.739 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.340 -0.146 4.763 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.056 -0.175 0.845 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.266 -2.358 4.355 1.00 0.00 H new ATOM 334 N ILE A 22 3.294 0.377 0.740 1.00 0.00 N ATOM 335 CA ILE A 22 3.701 -0.752 -0.153 1.00 0.00 C ATOM 336 C ILE A 22 5.176 -1.079 0.098 1.00 0.00 C ATOM 337 O ILE A 22 5.481 -2.144 0.581 1.00 0.00 O ATOM 338 CB ILE A 22 3.476 -0.337 -1.638 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.962 -0.060 -1.844 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.925 -1.501 -2.572 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.694 0.511 -3.247 1.00 0.00 C ATOM 0 H ILE A 22 2.811 1.136 0.259 1.00 0.00 H new ATOM 0 HA ILE A 22 3.102 -1.638 0.058 1.00 0.00 H new ATOM 0 HB ILE A 22 4.056 0.555 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.398 -0.983 -1.709 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.611 0.642 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.769 -1.214 -3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.982 -1.712 -2.408 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.339 -2.393 -2.350 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.627 0.696 -3.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.241 1.446 -3.370 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.025 -0.204 -4.000 1.00 0.00 H new ATOM 353 N LYS A 23 6.033 -0.150 -0.240 1.00 0.00 N ATOM 354 CA LYS A 23 7.513 -0.316 -0.052 1.00 0.00 C ATOM 355 C LYS A 23 7.925 -1.159 1.179 1.00 0.00 C ATOM 356 O LYS A 23 8.802 -1.995 1.091 1.00 0.00 O ATOM 357 CB LYS A 23 8.142 1.096 0.038 1.00 0.00 C ATOM 358 CG LYS A 23 9.002 1.356 -1.213 1.00 0.00 C ATOM 359 CD LYS A 23 9.519 2.811 -1.182 1.00 0.00 C ATOM 360 CE LYS A 23 10.548 3.036 -2.312 1.00 0.00 C ATOM 361 NZ LYS A 23 9.963 2.692 -3.643 1.00 0.00 N ATOM 0 H LYS A 23 5.763 0.744 -0.651 1.00 0.00 H new ATOM 0 HA LYS A 23 7.882 -0.879 -0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.359 1.850 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.754 1.176 0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.841 0.660 -1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.414 1.186 -2.115 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.685 3.503 -1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.977 3.021 -0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.873 4.076 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.433 2.426 -2.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.598 3.023 -4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.847 1.661 -3.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.036 3.152 -3.744 1.00 0.00 H new ATOM 375 N THR A 24 7.263 -0.902 2.280 1.00 0.00 N ATOM 376 CA THR A 24 7.552 -1.628 3.563 1.00 0.00 C ATOM 377 C THR A 24 6.791 -2.931 3.845 1.00 0.00 C ATOM 378 O THR A 24 7.387 -3.909 4.254 1.00 0.00 O ATOM 379 CB THR A 24 7.291 -0.645 4.721 1.00 0.00 C ATOM 380 OG1 THR A 24 8.104 0.482 4.425 1.00 0.00 O ATOM 381 CG2 THR A 24 7.832 -1.162 6.072 1.00 0.00 C ATOM 0 H THR A 24 6.520 -0.207 2.348 1.00 0.00 H new ATOM 0 HA THR A 24 8.587 -1.957 3.465 1.00 0.00 H new ATOM 0 HB THR A 24 6.219 -0.469 4.804 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.990 1.160 5.123 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.621 -0.431 6.852 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.348 -2.107 6.320 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.909 -1.314 5.999 1.00 0.00 H new ATOM 389 N LYS A 25 5.513 -2.900 3.618 1.00 0.00 N ATOM 390 CA LYS A 25 4.638 -4.094 3.862 1.00 0.00 C ATOM 391 C LYS A 25 4.598 -5.112 2.717 1.00 0.00 C ATOM 392 O LYS A 25 4.203 -6.242 2.930 1.00 0.00 O ATOM 393 CB LYS A 25 3.204 -3.585 4.153 1.00 0.00 C ATOM 394 CG LYS A 25 3.174 -2.739 5.458 1.00 0.00 C ATOM 395 CD LYS A 25 3.580 -3.535 6.743 1.00 0.00 C ATOM 396 CE LYS A 25 2.620 -4.715 7.038 1.00 0.00 C ATOM 397 NZ LYS A 25 2.794 -5.829 6.062 1.00 0.00 N ATOM 0 H LYS A 25 5.018 -2.081 3.265 1.00 0.00 H new ATOM 0 HA LYS A 25 5.069 -4.632 4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.850 -2.984 3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.524 -4.432 4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.846 -1.888 5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.170 -2.336 5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.594 -3.917 6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.592 -2.858 7.597 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.799 -5.085 8.047 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.589 -4.362 7.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.733 -6.740 6.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.047 -5.778 5.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.724 -5.747 5.604 1.00 0.00 H new ATOM 411 N HIS A 26 5.002 -4.696 1.547 1.00 0.00 N ATOM 412 CA HIS A 26 5.004 -5.593 0.352 1.00 0.00 C ATOM 413 C HIS A 26 6.411 -5.666 -0.286 1.00 0.00 C ATOM 414 O HIS A 26 7.278 -6.310 0.269 1.00 0.00 O ATOM 415 CB HIS A 26 3.929 -5.026 -0.621 1.00 0.00 C ATOM 416 CG HIS A 26 2.575 -5.006 0.105 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.059 -6.020 0.713 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.644 -3.994 0.290 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.921 -5.693 1.233 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.622 -4.438 0.994 1.00 0.00 N ATOM 0 H HIS A 26 5.339 -3.751 1.364 1.00 0.00 H new ATOM 0 HA HIS A 26 4.760 -6.621 0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.201 -4.021 -0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.868 -5.642 -1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.743 -2.987 -0.088 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.294 -6.370 1.795 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.210 -3.924 1.286 1.00 0.00 H new ATOM 428 N SER A 27 6.584 -5.001 -1.408 1.00 0.00 N ATOM 429 CA SER A 27 7.868 -4.946 -2.184 1.00 0.00 C ATOM 430 C SER A 27 8.867 -6.077 -1.882 1.00 0.00 C ATOM 431 O SER A 27 9.895 -5.892 -1.260 1.00 0.00 O ATOM 432 CB SER A 27 8.513 -3.573 -1.910 1.00 0.00 C ATOM 433 OG SER A 27 7.554 -2.628 -2.373 1.00 0.00 O ATOM 0 H SER A 27 5.836 -4.460 -1.842 1.00 0.00 H new ATOM 0 HA SER A 27 7.617 -5.087 -3.235 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.723 -3.438 -0.849 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.461 -3.468 -2.438 1.00 0.00 H new ATOM 0 HG SER A 27 8.016 -1.860 -2.770 1.00 0.00 H new