USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 189 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 5 CYS SG : rot 169:sc= -2.87! USER MOD Set 1.2: A 8 CYS SG : rot -41:sc= -1.16 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -0.213 K(o=-5.6,f=-6.8) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -1.32 K(o=-5.6,f=-6.6) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.08 K(o=-2.1,f=-4.4!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -148:sc= -2.12! USER MOD Single : A 15 SER OG : rot 2:sc= -0.527 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 92:sc= 0.246 USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= -0.0204 (180deg=-0.274) USER MOD Single : A 24 THR OG1 : rot 85:sc= 0.542 USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0582 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.385 6.082 -0.470 1.00 0.00 N ATOM 40 CA TYR A 3 -6.509 5.042 -1.083 1.00 0.00 C ATOM 41 C TYR A 3 -6.541 3.834 -0.142 1.00 0.00 C ATOM 42 O TYR A 3 -6.362 4.004 1.051 1.00 0.00 O ATOM 43 CB TYR A 3 -5.062 5.542 -1.182 1.00 0.00 C ATOM 44 CG TYR A 3 -4.955 6.871 -1.952 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.571 7.053 -3.177 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.216 7.910 -1.417 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.446 8.252 -3.851 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.094 9.105 -2.093 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.708 9.285 -3.313 1.00 0.00 C ATOM 50 OH TYR A 3 -4.584 10.483 -3.987 1.00 0.00 O ATOM 0 HA TYR A 3 -6.859 4.797 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.655 5.672 -0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.452 4.787 -1.678 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.153 6.253 -3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.730 7.784 -0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.930 8.382 -4.808 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.512 9.907 -1.663 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.030 11.098 -3.462 1.00 0.00 H new ATOM 60 N GLN A 4 -6.762 2.673 -0.704 1.00 0.00 N ATOM 61 CA GLN A 4 -6.814 1.422 0.113 1.00 0.00 C ATOM 62 C GLN A 4 -5.691 0.502 -0.397 1.00 0.00 C ATOM 63 O GLN A 4 -5.194 0.667 -1.495 1.00 0.00 O ATOM 64 CB GLN A 4 -8.237 0.809 -0.078 1.00 0.00 C ATOM 65 CG GLN A 4 -8.728 0.104 1.222 1.00 0.00 C ATOM 66 CD GLN A 4 -8.207 -1.329 1.396 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.030 -1.799 2.501 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.958 -2.076 0.361 1.00 0.00 N ATOM 0 H GLN A 4 -6.910 2.537 -1.704 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.657 1.586 1.179 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.940 1.595 -0.356 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.219 0.092 -0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.420 0.698 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.818 0.085 1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.098 -1.707 -0.580 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.623 -3.031 0.490 1.00 0.00 H new ATOM 77 N CYS A 5 -5.331 -0.443 0.426 1.00 0.00 N ATOM 78 CA CYS A 5 -4.253 -1.425 0.095 1.00 0.00 C ATOM 79 C CYS A 5 -4.845 -2.675 -0.557 1.00 0.00 C ATOM 80 O CYS A 5 -5.736 -3.285 -0.003 1.00 0.00 O ATOM 81 CB CYS A 5 -3.545 -1.772 1.407 1.00 0.00 C ATOM 82 SG CYS A 5 -2.267 -3.047 1.340 1.00 0.00 S ATOM 0 H CYS A 5 -5.752 -0.581 1.345 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.547 -1.001 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.093 -0.861 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.301 -2.088 2.126 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.613 -3.065 2.463 1.00 0.00 H new ATOM 87 N GLN A 6 -4.330 -3.040 -1.707 1.00 0.00 N ATOM 88 CA GLN A 6 -4.865 -4.250 -2.408 1.00 0.00 C ATOM 89 C GLN A 6 -4.036 -5.508 -2.112 1.00 0.00 C ATOM 90 O GLN A 6 -3.718 -6.308 -2.970 1.00 0.00 O ATOM 91 CB GLN A 6 -4.894 -3.941 -3.925 1.00 0.00 C ATOM 92 CG GLN A 6 -5.887 -2.784 -4.186 1.00 0.00 C ATOM 93 CD GLN A 6 -6.007 -2.533 -5.695 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.051 -2.190 -6.363 1.00 0.00 O ATOM 95 NE2 GLN A 6 -7.167 -2.696 -6.269 1.00 0.00 N ATOM 0 H GLN A 6 -3.570 -2.558 -2.187 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.869 -4.465 -2.044 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.898 -3.667 -4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.194 -4.827 -4.484 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.864 -3.030 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.546 -1.879 -3.683 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.974 -2.984 -5.715 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.267 -2.536 -7.271 1.00 0.00 H new ATOM 104 N TYR A 7 -3.724 -5.608 -0.849 1.00 0.00 N ATOM 105 CA TYR A 7 -2.934 -6.736 -0.281 1.00 0.00 C ATOM 106 C TYR A 7 -3.786 -7.207 0.904 1.00 0.00 C ATOM 107 O TYR A 7 -4.139 -8.367 1.007 1.00 0.00 O ATOM 108 CB TYR A 7 -1.568 -6.240 0.212 1.00 0.00 C ATOM 109 CG TYR A 7 -0.685 -5.782 -0.955 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.139 -6.712 -1.817 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.415 -4.445 -1.162 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.663 -6.310 -2.864 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.389 -4.041 -2.207 1.00 0.00 C ATOM 114 CZ TYR A 7 0.934 -4.972 -3.066 1.00 0.00 C ATOM 115 OH TYR A 7 1.741 -4.575 -4.112 1.00 0.00 O ATOM 0 H TYR A 7 -4.001 -4.915 -0.153 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.735 -7.524 -1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.709 -5.414 0.909 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.065 -7.037 0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.342 -7.763 -1.670 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.838 -3.706 -0.498 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.083 -7.048 -3.531 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.593 -2.991 -2.353 1.00 0.00 H new ATOM 0 HH TYR A 7 1.826 -3.599 -4.108 1.00 0.00 H new ATOM 125 N CYS A 8 -4.079 -6.255 1.756 1.00 0.00 N ATOM 126 CA CYS A 8 -4.902 -6.501 2.979 1.00 0.00 C ATOM 127 C CYS A 8 -6.091 -5.519 3.021 1.00 0.00 C ATOM 128 O CYS A 8 -6.432 -4.891 2.034 1.00 0.00 O ATOM 129 CB CYS A 8 -4.010 -6.320 4.223 1.00 0.00 C ATOM 130 SG CYS A 8 -3.359 -4.671 4.570 1.00 0.00 S ATOM 0 H CYS A 8 -3.771 -5.288 1.649 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.298 -7.516 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.582 -6.643 5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.163 -7.000 4.128 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.981 -4.111 3.459 1.00 0.00 H new ATOM 135 N GLU A 9 -6.682 -5.425 4.187 1.00 0.00 N ATOM 136 CA GLU A 9 -7.853 -4.519 4.404 1.00 0.00 C ATOM 137 C GLU A 9 -7.374 -3.324 5.243 1.00 0.00 C ATOM 138 O GLU A 9 -7.828 -3.079 6.345 1.00 0.00 O ATOM 139 CB GLU A 9 -8.961 -5.314 5.143 1.00 0.00 C ATOM 140 CG GLU A 9 -9.346 -6.621 4.392 1.00 0.00 C ATOM 141 CD GLU A 9 -9.913 -6.333 2.986 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.117 -6.024 2.117 1.00 0.00 O ATOM 143 OE2 GLU A 9 -11.124 -6.436 2.862 1.00 0.00 O ATOM 0 H GLU A 9 -6.396 -5.949 5.014 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.261 -4.153 3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.619 -5.562 6.148 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.845 -4.686 5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.468 -7.261 4.305 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.085 -7.170 4.975 1.00 0.00 H new ATOM 150 N PHE A 10 -6.445 -2.619 4.648 1.00 0.00 N ATOM 151 CA PHE A 10 -5.823 -1.410 5.272 1.00 0.00 C ATOM 152 C PHE A 10 -6.150 -0.185 4.404 1.00 0.00 C ATOM 153 O PHE A 10 -5.963 -0.235 3.205 1.00 0.00 O ATOM 154 CB PHE A 10 -4.296 -1.674 5.351 1.00 0.00 C ATOM 155 CG PHE A 10 -3.499 -0.430 5.786 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.556 0.036 7.087 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.709 0.243 4.868 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.838 1.156 7.459 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.996 1.361 5.242 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.058 1.815 6.533 1.00 0.00 C ATOM 0 H PHE A 10 -6.079 -2.840 3.722 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.206 -1.215 6.274 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.108 -2.485 6.054 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.938 -2.007 4.377 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.165 -0.478 7.816 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.652 -0.112 3.850 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.888 1.516 8.476 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.387 1.880 4.516 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.496 2.689 6.825 1.00 0.00 H new ATOM 170 N ARG A 11 -6.627 0.869 5.021 1.00 0.00 N ATOM 171 CA ARG A 11 -6.972 2.120 4.269 1.00 0.00 C ATOM 172 C ARG A 11 -6.053 3.200 4.842 1.00 0.00 C ATOM 173 O ARG A 11 -5.774 3.178 6.026 1.00 0.00 O ATOM 174 CB ARG A 11 -8.468 2.468 4.496 1.00 0.00 C ATOM 175 CG ARG A 11 -8.793 2.752 5.981 1.00 0.00 C ATOM 176 CD ARG A 11 -10.298 3.023 6.111 1.00 0.00 C ATOM 177 NE ARG A 11 -10.588 3.362 7.538 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.387 2.608 8.243 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.656 2.561 7.933 1.00 0.00 N ATOM 180 NH2 ARG A 11 -10.891 1.929 9.239 1.00 0.00 N ATOM 0 H ARG A 11 -6.794 0.918 6.026 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.832 2.019 3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.729 3.341 3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.087 1.643 4.144 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.507 1.902 6.600 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.222 3.610 6.335 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.595 3.843 5.457 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.870 2.148 5.804 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.160 4.185 7.962 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.010 3.109 7.149 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.292 1.976 8.475 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.896 1.993 9.455 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.498 1.334 9.803 1.00 0.00 H new ATOM 194 N SER A 12 -5.600 4.111 4.011 1.00 0.00 N ATOM 195 CA SER A 12 -4.685 5.184 4.532 1.00 0.00 C ATOM 196 C SER A 12 -4.963 6.562 3.941 1.00 0.00 C ATOM 197 O SER A 12 -4.634 7.557 4.557 1.00 0.00 O ATOM 198 CB SER A 12 -3.240 4.703 4.241 1.00 0.00 C ATOM 199 OG SER A 12 -3.309 3.345 4.583 1.00 0.00 O ATOM 0 H SER A 12 -5.817 4.161 3.016 1.00 0.00 H new ATOM 0 HA SER A 12 -4.848 5.323 5.601 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.965 4.847 3.196 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.504 5.238 4.841 1.00 0.00 H new ATOM 0 HG SER A 12 -2.439 3.049 4.923 1.00 0.00 H new ATOM 205 N ALA A 13 -5.558 6.570 2.771 1.00 0.00 N ATOM 206 CA ALA A 13 -5.905 7.839 2.043 1.00 0.00 C ATOM 207 C ALA A 13 -4.901 8.991 2.263 1.00 0.00 C ATOM 208 O ALA A 13 -5.270 10.122 2.511 1.00 0.00 O ATOM 209 CB ALA A 13 -7.306 8.255 2.513 1.00 0.00 C ATOM 0 H ALA A 13 -5.827 5.722 2.273 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.869 7.640 0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.601 9.175 2.009 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.019 7.466 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.294 8.419 3.590 1.00 0.00 H new ATOM 215 N ASP A 14 -3.646 8.633 2.157 1.00 0.00 N ATOM 216 CA ASP A 14 -2.529 9.609 2.334 1.00 0.00 C ATOM 217 C ASP A 14 -1.629 9.538 1.098 1.00 0.00 C ATOM 218 O ASP A 14 -1.470 10.520 0.402 1.00 0.00 O ATOM 219 CB ASP A 14 -1.723 9.236 3.589 1.00 0.00 C ATOM 220 CG ASP A 14 -0.549 10.217 3.729 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.810 11.369 4.038 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.549 9.744 3.508 1.00 0.00 O ATOM 0 H ASP A 14 -3.343 7.681 1.950 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.920 10.620 2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.359 9.279 4.473 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.354 8.213 3.511 1.00 0.00 H new ATOM 227 N SER A 15 -1.093 8.349 0.924 1.00 0.00 N ATOM 228 CA SER A 15 -0.166 7.914 -0.176 1.00 0.00 C ATOM 229 C SER A 15 1.221 7.635 0.394 1.00 0.00 C ATOM 230 O SER A 15 1.645 6.502 0.359 1.00 0.00 O ATOM 231 CB SER A 15 -0.006 8.985 -1.299 1.00 0.00 C ATOM 232 OG SER A 15 -1.306 9.130 -1.836 1.00 0.00 O ATOM 0 H SER A 15 -1.287 7.587 1.574 1.00 0.00 H new ATOM 0 HA SER A 15 -0.612 7.019 -0.611 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.366 9.928 -0.898 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.704 8.660 -2.060 1.00 0.00 H new ATOM 0 HG SER A 15 -1.929 8.554 -1.346 1.00 0.00 H new ATOM 238 N SER A 16 1.901 8.633 0.903 1.00 0.00 N ATOM 239 CA SER A 16 3.275 8.405 1.481 1.00 0.00 C ATOM 240 C SER A 16 3.234 7.246 2.493 1.00 0.00 C ATOM 241 O SER A 16 4.027 6.324 2.466 1.00 0.00 O ATOM 242 CB SER A 16 3.747 9.684 2.179 1.00 0.00 C ATOM 243 OG SER A 16 3.733 10.649 1.138 1.00 0.00 O ATOM 0 H SER A 16 1.570 9.597 0.946 1.00 0.00 H new ATOM 0 HA SER A 16 3.967 8.149 0.679 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.083 9.965 2.996 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.744 9.566 2.604 1.00 0.00 H new ATOM 0 HG SER A 16 4.023 11.516 1.492 1.00 0.00 H new ATOM 249 N ASN A 17 2.274 7.355 3.370 1.00 0.00 N ATOM 250 CA ASN A 17 2.061 6.336 4.435 1.00 0.00 C ATOM 251 C ASN A 17 1.733 4.976 3.794 1.00 0.00 C ATOM 252 O ASN A 17 2.290 3.969 4.178 1.00 0.00 O ATOM 253 CB ASN A 17 0.904 6.815 5.327 1.00 0.00 C ATOM 254 CG ASN A 17 0.755 5.899 6.550 1.00 0.00 C ATOM 255 OD1 ASN A 17 0.466 4.723 6.443 1.00 0.00 O ATOM 256 ND2 ASN A 17 0.946 6.412 7.735 1.00 0.00 N ATOM 0 H ASN A 17 1.611 8.130 3.392 1.00 0.00 H new ATOM 0 HA ASN A 17 2.961 6.214 5.038 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.087 7.839 5.652 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.024 6.823 4.756 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.853 5.827 8.565 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.189 7.398 7.831 1.00 0.00 H new ATOM 263 N LEU A 18 0.847 4.980 2.825 1.00 0.00 N ATOM 264 CA LEU A 18 0.454 3.707 2.139 1.00 0.00 C ATOM 265 C LEU A 18 1.654 3.049 1.435 1.00 0.00 C ATOM 266 O LEU A 18 1.857 1.858 1.543 1.00 0.00 O ATOM 267 CB LEU A 18 -0.692 4.082 1.163 1.00 0.00 C ATOM 268 CG LEU A 18 -1.336 2.858 0.442 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.629 1.690 1.421 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.698 3.340 -0.136 1.00 0.00 C ATOM 0 H LEU A 18 0.377 5.816 2.478 1.00 0.00 H new ATOM 0 HA LEU A 18 0.111 2.956 2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.466 4.614 1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.305 4.771 0.412 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.647 2.496 -0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.077 0.860 0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.698 1.360 1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.318 2.028 2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.187 2.514 -0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.335 3.689 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.527 4.156 -0.838 1.00 0.00 H new ATOM 282 N LYS A 19 2.423 3.826 0.725 1.00 0.00 N ATOM 283 CA LYS A 19 3.619 3.282 0.011 1.00 0.00 C ATOM 284 C LYS A 19 4.489 2.566 1.030 1.00 0.00 C ATOM 285 O LYS A 19 4.827 1.421 0.824 1.00 0.00 O ATOM 286 CB LYS A 19 4.381 4.457 -0.635 1.00 0.00 C ATOM 287 CG LYS A 19 3.574 5.033 -1.827 1.00 0.00 C ATOM 288 CD LYS A 19 3.969 6.508 -2.108 1.00 0.00 C ATOM 289 CE LYS A 19 5.480 6.671 -2.368 1.00 0.00 C ATOM 290 NZ LYS A 19 5.785 8.109 -2.630 1.00 0.00 N ATOM 0 H LYS A 19 2.274 4.828 0.606 1.00 0.00 H new ATOM 0 HA LYS A 19 3.332 2.580 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.555 5.237 0.106 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.359 4.120 -0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.753 4.429 -2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.507 4.974 -1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.413 6.872 -2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.680 7.127 -1.259 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.049 6.318 -1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.781 6.063 -3.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.804 8.221 -2.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.252 8.431 -3.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.511 8.678 -1.804 1.00 0.00 H new ATOM 304 N THR A 20 4.835 3.240 2.099 1.00 0.00 N ATOM 305 CA THR A 20 5.684 2.596 3.152 1.00 0.00 C ATOM 306 C THR A 20 4.989 1.308 3.584 1.00 0.00 C ATOM 307 O THR A 20 5.612 0.266 3.564 1.00 0.00 O ATOM 308 CB THR A 20 5.823 3.579 4.326 1.00 0.00 C ATOM 309 OG1 THR A 20 6.343 4.749 3.705 1.00 0.00 O ATOM 310 CG2 THR A 20 6.932 3.133 5.295 1.00 0.00 C ATOM 0 H THR A 20 4.568 4.206 2.289 1.00 0.00 H new ATOM 0 HA THR A 20 6.681 2.355 2.784 1.00 0.00 H new ATOM 0 HB THR A 20 4.881 3.680 4.865 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.604 5.337 3.445 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.007 3.847 6.115 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.692 2.147 5.693 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.883 3.089 4.764 1.00 0.00 H new ATOM 318 N HIS A 21 3.734 1.419 3.961 1.00 0.00 N ATOM 319 CA HIS A 21 2.951 0.223 4.393 1.00 0.00 C ATOM 320 C HIS A 21 3.235 -0.953 3.435 1.00 0.00 C ATOM 321 O HIS A 21 3.619 -2.009 3.880 1.00 0.00 O ATOM 322 CB HIS A 21 1.451 0.606 4.395 1.00 0.00 C ATOM 323 CG HIS A 21 0.600 -0.630 4.655 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.302 -1.132 5.809 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.012 -1.461 3.741 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.431 -2.188 5.644 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.645 -2.424 4.374 1.00 0.00 N ATOM 0 H HIS A 21 3.218 2.298 3.986 1.00 0.00 H new ATOM 0 HA HIS A 21 3.239 -0.093 5.396 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.260 1.357 5.161 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.179 1.050 3.438 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.598 -0.755 6.709 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.023 -1.340 2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.816 -2.795 6.450 1.00 0.00 H new ATOM 335 N ILE A 22 3.056 -0.761 2.150 1.00 0.00 N ATOM 336 CA ILE A 22 3.321 -1.879 1.187 1.00 0.00 C ATOM 337 C ILE A 22 4.780 -2.395 1.245 1.00 0.00 C ATOM 338 O ILE A 22 5.006 -3.590 1.284 1.00 0.00 O ATOM 339 CB ILE A 22 2.976 -1.363 -0.240 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.467 -0.975 -0.272 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.256 -2.488 -1.273 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.127 -0.235 -1.579 1.00 0.00 C ATOM 0 H ILE A 22 2.741 0.113 1.728 1.00 0.00 H new ATOM 0 HA ILE A 22 2.698 -2.731 1.459 1.00 0.00 H new ATOM 0 HB ILE A 22 3.585 -0.494 -0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.853 -1.872 -0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.230 -0.342 0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.016 -2.131 -2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.309 -2.767 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.640 -3.357 -1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.069 0.028 -1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.727 0.672 -1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.344 -0.881 -2.430 1.00 0.00 H new ATOM 354 N LYS A 23 5.719 -1.486 1.258 1.00 0.00 N ATOM 355 CA LYS A 23 7.174 -1.835 1.304 1.00 0.00 C ATOM 356 C LYS A 23 7.692 -2.197 2.710 1.00 0.00 C ATOM 357 O LYS A 23 8.866 -2.467 2.882 1.00 0.00 O ATOM 358 CB LYS A 23 7.911 -0.608 0.694 1.00 0.00 C ATOM 359 CG LYS A 23 9.445 -0.786 0.637 1.00 0.00 C ATOM 360 CD LYS A 23 10.054 0.390 -0.160 1.00 0.00 C ATOM 361 CE LYS A 23 11.595 0.301 -0.147 1.00 0.00 C ATOM 362 NZ LYS A 23 12.121 0.513 1.232 1.00 0.00 N ATOM 0 H LYS A 23 5.533 -0.483 1.238 1.00 0.00 H new ATOM 0 HA LYS A 23 7.362 -2.747 0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.535 -0.430 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.676 0.279 1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.859 -0.814 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.697 -1.734 0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.690 0.370 -1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.733 1.337 0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.912 -0.674 -0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.014 1.049 -0.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.139 0.720 1.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.624 1.313 1.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.967 -0.346 1.798 1.00 0.00 H new ATOM 376 N THR A 24 6.813 -2.196 3.676 1.00 0.00 N ATOM 377 CA THR A 24 7.201 -2.540 5.088 1.00 0.00 C ATOM 378 C THR A 24 6.421 -3.770 5.613 1.00 0.00 C ATOM 379 O THR A 24 6.954 -4.580 6.342 1.00 0.00 O ATOM 380 CB THR A 24 6.921 -1.322 5.980 1.00 0.00 C ATOM 381 OG1 THR A 24 7.734 -0.296 5.424 1.00 0.00 O ATOM 382 CG2 THR A 24 7.486 -1.510 7.400 1.00 0.00 C ATOM 0 H THR A 24 5.826 -1.969 3.551 1.00 0.00 H new ATOM 0 HA THR A 24 8.260 -2.795 5.109 1.00 0.00 H new ATOM 0 HB THR A 24 5.848 -1.136 6.028 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.255 0.138 4.687 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.267 -0.626 7.999 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.027 -2.384 7.862 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.565 -1.653 7.346 1.00 0.00 H new ATOM 390 N LYS A 25 5.182 -3.855 5.206 1.00 0.00 N ATOM 391 CA LYS A 25 4.243 -4.953 5.593 1.00 0.00 C ATOM 392 C LYS A 25 4.135 -6.051 4.537 1.00 0.00 C ATOM 393 O LYS A 25 4.014 -7.209 4.887 1.00 0.00 O ATOM 394 CB LYS A 25 2.832 -4.359 5.825 1.00 0.00 C ATOM 395 CG LYS A 25 2.838 -3.327 6.982 1.00 0.00 C ATOM 396 CD LYS A 25 3.206 -4.005 8.327 1.00 0.00 C ATOM 397 CE LYS A 25 3.129 -2.972 9.462 1.00 0.00 C ATOM 398 NZ LYS A 25 1.734 -2.469 9.619 1.00 0.00 N ATOM 0 H LYS A 25 4.759 -3.166 4.584 1.00 0.00 H new ATOM 0 HA LYS A 25 4.644 -5.405 6.500 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.482 -3.881 4.910 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.131 -5.161 6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.552 -2.533 6.763 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.857 -2.859 7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.525 -4.832 8.527 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.210 -4.425 8.271 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.466 -3.423 10.395 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.800 -2.140 9.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.624 -2.037 10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.537 -1.758 8.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.067 -3.261 9.522 1.00 0.00 H new ATOM 412 N HIS A 26 4.181 -5.670 3.285 1.00 0.00 N ATOM 413 CA HIS A 26 4.076 -6.692 2.191 1.00 0.00 C ATOM 414 C HIS A 26 5.430 -6.804 1.487 1.00 0.00 C ATOM 415 O HIS A 26 5.529 -6.907 0.278 1.00 0.00 O ATOM 416 CB HIS A 26 2.964 -6.218 1.239 1.00 0.00 C ATOM 417 CG HIS A 26 1.642 -6.057 2.005 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.978 -7.023 2.554 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.883 -4.931 2.272 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.098 -6.561 3.113 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.193 -5.265 2.955 1.00 0.00 N ATOM 0 H HIS A 26 4.286 -4.705 2.972 1.00 0.00 H new ATOM 0 HA HIS A 26 3.825 -7.683 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.246 -5.269 0.783 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.838 -6.936 0.429 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.135 -3.927 1.966 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.821 -7.167 3.640 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.936 -4.650 3.287 1.00 0.00 H new