USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=15 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 139:sc= 0.629 USER MOD Set 1.2: A 8 CYS SG : rot -34:sc= 0.236 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -2.64! C(o=-3.6!,f=-6.5!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -1.87 K(o=-3.6,f=-5.1!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -2.91 F(o=-8.3!,f=-2.9) USER MOD Single : A 6 GLN : amide:sc= 0.249 X(o=0.25,f=-0.053) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 147:sc= 0.0458 USER MOD Single : A 15 SER OG : rot -170:sc= -0.996 USER MOD Single : A 16 SER OG : rot 109:sc= 1.28 USER MOD Single : A 17 ASN :FLIP amide:sc= -1.62 F(o=-2.3,f=-1.6) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0209 (180deg=-0.25) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -119:sc= -0.866 (180deg=-5.67!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.0103 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.335 5.655 0.712 1.00 0.00 N ATOM 40 CA TYR A 3 -6.988 4.740 -0.414 1.00 0.00 C ATOM 41 C TYR A 3 -6.897 3.353 0.231 1.00 0.00 C ATOM 42 O TYR A 3 -6.559 3.279 1.397 1.00 0.00 O ATOM 43 CB TYR A 3 -5.639 5.173 -0.981 1.00 0.00 C ATOM 44 CG TYR A 3 -5.718 6.648 -1.416 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.669 7.068 -2.327 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.835 7.580 -0.898 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.739 8.389 -2.709 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.904 8.903 -1.284 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.857 9.315 -2.194 1.00 0.00 C ATOM 50 OH TYR A 3 -5.933 10.638 -2.583 1.00 0.00 O ATOM 0 HA TYR A 3 -7.710 4.748 -1.231 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.859 5.045 -0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.371 4.545 -1.831 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.364 6.353 -2.743 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.085 7.269 -0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.491 8.702 -3.418 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.209 9.620 -0.872 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.238 11.154 -2.124 1.00 0.00 H new ATOM 60 N GLN A 4 -7.174 2.310 -0.512 1.00 0.00 N ATOM 61 CA GLN A 4 -7.107 0.927 0.066 1.00 0.00 C ATOM 62 C GLN A 4 -6.068 0.020 -0.618 1.00 0.00 C ATOM 63 O GLN A 4 -5.983 -0.074 -1.825 1.00 0.00 O ATOM 64 CB GLN A 4 -8.535 0.318 -0.034 1.00 0.00 C ATOM 65 CG GLN A 4 -8.569 -1.188 0.335 1.00 0.00 C ATOM 66 CD GLN A 4 -7.959 -1.455 1.711 1.00 0.00 C ATOM 67 OE1 GLN A 4 -6.897 -2.204 1.763 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -8.428 -0.996 2.732 1.00 0.00 N flip ATOM 0 H GLN A 4 -7.444 2.354 -1.495 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.774 0.995 1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.206 0.865 0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.911 0.448 -1.049 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.600 -1.541 0.321 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.026 -1.758 -0.419 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.261 -0.409 2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.989 -1.198 3.630 1.00 0.00 H new ATOM 77 N CYS A 5 -5.316 -0.625 0.238 1.00 0.00 N ATOM 78 CA CYS A 5 -4.230 -1.578 -0.161 1.00 0.00 C ATOM 79 C CYS A 5 -4.714 -2.628 -1.176 1.00 0.00 C ATOM 80 O CYS A 5 -5.902 -2.837 -1.334 1.00 0.00 O ATOM 81 CB CYS A 5 -3.716 -2.254 1.135 1.00 0.00 C ATOM 82 SG CYS A 5 -2.416 -3.503 0.990 1.00 0.00 S ATOM 0 H CYS A 5 -5.416 -0.524 1.248 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.430 -1.032 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.351 -1.469 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.569 -2.718 1.630 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.556 -3.348 1.953 1.00 0.00 H new ATOM 87 N GLN A 6 -3.767 -3.262 -1.821 1.00 0.00 N ATOM 88 CA GLN A 6 -4.086 -4.312 -2.844 1.00 0.00 C ATOM 89 C GLN A 6 -3.547 -5.673 -2.367 1.00 0.00 C ATOM 90 O GLN A 6 -3.339 -6.577 -3.155 1.00 0.00 O ATOM 91 CB GLN A 6 -3.428 -3.898 -4.179 1.00 0.00 C ATOM 92 CG GLN A 6 -3.920 -2.497 -4.627 1.00 0.00 C ATOM 93 CD GLN A 6 -5.408 -2.543 -5.001 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.804 -3.252 -5.905 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.274 -1.813 -4.350 1.00 0.00 N ATOM 0 H GLN A 6 -2.770 -3.096 -1.682 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.163 -4.403 -2.983 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.344 -3.889 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.663 -4.634 -4.948 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.763 -1.776 -3.824 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.335 -2.156 -5.481 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.963 -1.211 -3.588 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.261 -1.845 -4.604 1.00 0.00 H new ATOM 104 N TYR A 7 -3.340 -5.766 -1.077 1.00 0.00 N ATOM 105 CA TYR A 7 -2.817 -7.017 -0.444 1.00 0.00 C ATOM 106 C TYR A 7 -3.726 -7.390 0.735 1.00 0.00 C ATOM 107 O TYR A 7 -4.288 -8.467 0.774 1.00 0.00 O ATOM 108 CB TYR A 7 -1.380 -6.753 0.033 1.00 0.00 C ATOM 109 CG TYR A 7 -0.513 -6.309 -1.159 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.252 -7.181 -2.198 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.010 -5.029 -1.213 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.515 -6.780 -3.270 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.782 -4.628 -2.285 1.00 0.00 C ATOM 114 CZ TYR A 7 1.037 -5.503 -3.323 1.00 0.00 C ATOM 115 OH TYR A 7 1.801 -5.108 -4.401 1.00 0.00 O ATOM 0 H TYR A 7 -3.516 -5.007 -0.419 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.810 -7.845 -1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.378 -5.983 0.804 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.964 -7.655 0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.652 -8.184 -2.170 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.188 -4.337 -0.408 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.710 -7.471 -4.077 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.188 -3.627 -2.312 1.00 0.00 H new ATOM 0 HH TYR A 7 2.087 -4.179 -4.276 1.00 0.00 H new ATOM 125 N CYS A 8 -3.830 -6.468 1.660 1.00 0.00 N ATOM 126 CA CYS A 8 -4.673 -6.648 2.884 1.00 0.00 C ATOM 127 C CYS A 8 -5.725 -5.532 2.918 1.00 0.00 C ATOM 128 O CYS A 8 -6.000 -4.915 1.906 1.00 0.00 O ATOM 129 CB CYS A 8 -3.800 -6.549 4.131 1.00 0.00 C ATOM 130 SG CYS A 8 -3.085 -4.926 4.486 1.00 0.00 S ATOM 0 H CYS A 8 -3.350 -5.569 1.616 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.155 -7.626 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.396 -6.855 4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.986 -7.268 4.036 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.804 -4.322 3.370 1.00 0.00 H new ATOM 135 N GLU A 9 -6.278 -5.311 4.088 1.00 0.00 N ATOM 136 CA GLU A 9 -7.313 -4.254 4.250 1.00 0.00 C ATOM 137 C GLU A 9 -6.761 -3.076 5.079 1.00 0.00 C ATOM 138 O GLU A 9 -7.214 -2.770 6.165 1.00 0.00 O ATOM 139 CB GLU A 9 -8.567 -4.897 4.925 1.00 0.00 C ATOM 140 CG GLU A 9 -9.735 -3.857 5.041 1.00 0.00 C ATOM 141 CD GLU A 9 -10.212 -3.291 3.678 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.869 -3.831 2.638 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.927 -2.310 3.763 1.00 0.00 O ATOM 0 H GLU A 9 -6.051 -5.824 4.940 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.596 -3.850 3.278 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.897 -5.757 4.343 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.303 -5.265 5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.580 -4.329 5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.410 -3.030 5.673 1.00 0.00 H new ATOM 150 N PHE A 10 -5.763 -2.457 4.502 1.00 0.00 N ATOM 151 CA PHE A 10 -5.084 -1.278 5.127 1.00 0.00 C ATOM 152 C PHE A 10 -5.558 -0.074 4.308 1.00 0.00 C ATOM 153 O PHE A 10 -5.471 -0.099 3.098 1.00 0.00 O ATOM 154 CB PHE A 10 -3.544 -1.405 5.010 1.00 0.00 C ATOM 155 CG PHE A 10 -2.858 -0.089 5.451 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.670 0.934 4.534 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.435 0.106 6.755 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.074 2.123 4.908 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.839 1.297 7.130 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.658 2.305 6.205 1.00 0.00 C ATOM 0 H PHE A 10 -5.379 -2.727 3.597 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.322 -1.192 6.187 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.193 -2.231 5.629 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.269 -1.639 3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.994 0.799 3.513 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.571 -0.678 7.485 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.935 2.909 4.181 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.514 1.438 8.150 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.191 3.233 6.499 1.00 0.00 H new ATOM 170 N ARG A 11 -6.047 0.934 4.982 1.00 0.00 N ATOM 171 CA ARG A 11 -6.534 2.161 4.278 1.00 0.00 C ATOM 172 C ARG A 11 -6.002 3.424 4.969 1.00 0.00 C ATOM 173 O ARG A 11 -6.088 3.553 6.174 1.00 0.00 O ATOM 174 CB ARG A 11 -8.085 2.117 4.263 1.00 0.00 C ATOM 175 CG ARG A 11 -8.660 1.830 5.673 1.00 0.00 C ATOM 176 CD ARG A 11 -10.179 1.584 5.594 1.00 0.00 C ATOM 177 NE ARG A 11 -10.441 0.464 4.636 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.322 0.608 3.685 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.019 1.304 2.624 1.00 0.00 N ATOM 180 NH2 ARG A 11 -12.488 0.044 3.833 1.00 0.00 N ATOM 0 H ARG A 11 -6.131 0.961 5.998 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.166 2.190 3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.473 3.068 3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.421 1.347 3.568 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.166 0.959 6.104 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.455 2.672 6.334 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.572 1.336 6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.690 2.489 5.265 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.929 -0.414 4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.097 1.732 2.541 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.704 1.420 1.877 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.692 -0.493 4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.197 0.140 3.106 1.00 0.00 H new ATOM 194 N SER A 12 -5.463 4.317 4.171 1.00 0.00 N ATOM 195 CA SER A 12 -4.894 5.601 4.713 1.00 0.00 C ATOM 196 C SER A 12 -5.172 6.773 3.764 1.00 0.00 C ATOM 197 O SER A 12 -5.407 6.549 2.596 1.00 0.00 O ATOM 198 CB SER A 12 -3.388 5.337 4.912 1.00 0.00 C ATOM 199 OG SER A 12 -3.393 4.315 5.891 1.00 0.00 O ATOM 0 H SER A 12 -5.391 4.213 3.159 1.00 0.00 H new ATOM 0 HA SER A 12 -5.357 5.889 5.656 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.905 5.015 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.860 6.227 5.254 1.00 0.00 H new ATOM 0 HG SER A 12 -2.632 3.716 5.742 1.00 0.00 H new ATOM 205 N ALA A 13 -5.135 7.977 4.284 1.00 0.00 N ATOM 206 CA ALA A 13 -5.394 9.199 3.445 1.00 0.00 C ATOM 207 C ALA A 13 -4.118 10.044 3.377 1.00 0.00 C ATOM 208 O ALA A 13 -4.161 11.257 3.469 1.00 0.00 O ATOM 209 CB ALA A 13 -6.534 10.017 4.087 1.00 0.00 C ATOM 0 H ALA A 13 -4.934 8.171 5.265 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.683 8.906 2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.728 10.905 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.436 9.407 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.244 10.318 5.094 1.00 0.00 H new ATOM 215 N ASP A 14 -3.016 9.360 3.213 1.00 0.00 N ATOM 216 CA ASP A 14 -1.696 10.057 3.131 1.00 0.00 C ATOM 217 C ASP A 14 -0.962 9.661 1.839 1.00 0.00 C ATOM 218 O ASP A 14 -0.386 10.519 1.201 1.00 0.00 O ATOM 219 CB ASP A 14 -0.939 9.668 4.403 1.00 0.00 C ATOM 220 CG ASP A 14 0.389 10.420 4.518 1.00 0.00 C ATOM 221 OD1 ASP A 14 1.330 9.890 3.966 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.391 11.468 5.141 1.00 0.00 O ATOM 0 H ASP A 14 -2.972 8.344 3.132 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.795 11.141 3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.557 9.883 5.275 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.751 8.594 4.402 1.00 0.00 H new ATOM 227 N SER A 15 -1.017 8.386 1.516 1.00 0.00 N ATOM 228 CA SER A 15 -0.372 7.777 0.293 1.00 0.00 C ATOM 229 C SER A 15 0.509 8.722 -0.538 1.00 0.00 C ATOM 230 O SER A 15 -0.026 9.386 -1.405 1.00 0.00 O ATOM 231 CB SER A 15 -1.490 7.203 -0.582 1.00 0.00 C ATOM 232 OG SER A 15 -2.123 6.270 0.282 1.00 0.00 O ATOM 0 H SER A 15 -1.513 7.701 2.085 1.00 0.00 H new ATOM 0 HA SER A 15 0.319 7.015 0.652 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.180 7.978 -0.915 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.096 6.722 -1.477 1.00 0.00 H new ATOM 0 HG SER A 15 -2.759 5.729 -0.231 1.00 0.00 H new ATOM 238 N SER A 16 1.805 8.857 -0.362 1.00 0.00 N ATOM 239 CA SER A 16 2.782 8.204 0.600 1.00 0.00 C ATOM 240 C SER A 16 2.556 7.049 1.640 1.00 0.00 C ATOM 241 O SER A 16 2.865 5.936 1.272 1.00 0.00 O ATOM 242 CB SER A 16 3.456 9.401 1.349 1.00 0.00 C ATOM 243 OG SER A 16 2.412 10.302 1.688 1.00 0.00 O ATOM 0 H SER A 16 2.309 9.514 -0.958 1.00 0.00 H new ATOM 0 HA SER A 16 3.285 7.555 -0.117 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.977 9.056 2.242 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.198 9.887 0.715 1.00 0.00 H new ATOM 0 HG SER A 16 2.262 10.279 2.656 1.00 0.00 H new ATOM 249 N ASN A 17 2.072 7.253 2.853 1.00 0.00 N ATOM 250 CA ASN A 17 1.870 6.110 3.850 1.00 0.00 C ATOM 251 C ASN A 17 1.538 4.743 3.231 1.00 0.00 C ATOM 252 O ASN A 17 2.255 3.800 3.470 1.00 0.00 O ATOM 253 CB ASN A 17 0.736 6.452 4.841 1.00 0.00 C ATOM 254 CG ASN A 17 1.156 7.556 5.829 1.00 0.00 C ATOM 255 OD1 ASN A 17 2.371 8.033 5.818 1.00 0.00 O flip ATOM 256 ND2 ASN A 17 0.364 8.000 6.637 1.00 0.00 N flip ATOM 0 H ASN A 17 1.802 8.170 3.208 1.00 0.00 H new ATOM 0 HA ASN A 17 2.840 6.016 4.339 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.146 6.775 4.288 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.454 5.556 5.395 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.591 7.643 6.664 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.654 8.730 7.288 1.00 0.00 H new ATOM 263 N LEU A 18 0.480 4.649 2.464 1.00 0.00 N ATOM 264 CA LEU A 18 0.092 3.341 1.822 1.00 0.00 C ATOM 265 C LEU A 18 1.257 2.604 1.133 1.00 0.00 C ATOM 266 O LEU A 18 1.331 1.391 1.148 1.00 0.00 O ATOM 267 CB LEU A 18 -1.038 3.645 0.810 1.00 0.00 C ATOM 268 CG LEU A 18 -1.594 2.376 0.100 1.00 0.00 C ATOM 269 CD1 LEU A 18 -2.178 1.389 1.125 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.729 2.811 -0.859 1.00 0.00 C ATOM 0 H LEU A 18 -0.142 5.428 2.249 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.237 2.660 2.607 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.854 4.148 1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.664 4.338 0.057 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.783 1.888 -0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.561 0.510 0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.398 1.087 1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.989 1.870 1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.132 1.935 -1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.521 3.296 -0.289 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.334 3.509 -1.598 1.00 0.00 H new ATOM 282 N LYS A 19 2.148 3.355 0.549 1.00 0.00 N ATOM 283 CA LYS A 19 3.320 2.748 -0.147 1.00 0.00 C ATOM 284 C LYS A 19 4.256 2.267 0.959 1.00 0.00 C ATOM 285 O LYS A 19 4.738 1.155 0.899 1.00 0.00 O ATOM 286 CB LYS A 19 3.978 3.830 -1.029 1.00 0.00 C ATOM 287 CG LYS A 19 2.917 4.387 -2.018 1.00 0.00 C ATOM 288 CD LYS A 19 3.510 5.503 -2.914 1.00 0.00 C ATOM 289 CE LYS A 19 4.608 4.959 -3.855 1.00 0.00 C ATOM 290 NZ LYS A 19 4.063 3.902 -4.757 1.00 0.00 N ATOM 0 H LYS A 19 2.115 4.374 0.523 1.00 0.00 H new ATOM 0 HA LYS A 19 3.053 1.915 -0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.373 4.634 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.820 3.408 -1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.540 3.578 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.067 4.780 -1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.714 5.955 -3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.927 6.291 -2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.018 5.774 -4.451 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.429 4.551 -3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.730 3.733 -5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.929 3.022 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.149 4.213 -5.144 1.00 0.00 H new ATOM 304 N THR A 20 4.487 3.104 1.939 1.00 0.00 N ATOM 305 CA THR A 20 5.388 2.707 3.073 1.00 0.00 C ATOM 306 C THR A 20 4.848 1.387 3.648 1.00 0.00 C ATOM 307 O THR A 20 5.590 0.461 3.896 1.00 0.00 O ATOM 308 CB THR A 20 5.376 3.793 4.170 1.00 0.00 C ATOM 309 OG1 THR A 20 5.683 5.012 3.505 1.00 0.00 O ATOM 310 CG2 THR A 20 6.555 3.582 5.142 1.00 0.00 C ATOM 0 H THR A 20 4.094 4.043 2.006 1.00 0.00 H new ATOM 0 HA THR A 20 6.413 2.590 2.721 1.00 0.00 H new ATOM 0 HB THR A 20 4.423 3.777 4.699 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.689 5.746 4.154 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.535 4.354 5.911 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.469 2.601 5.610 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.495 3.641 4.593 1.00 0.00 H new ATOM 318 N HIS A 21 3.552 1.357 3.846 1.00 0.00 N ATOM 319 CA HIS A 21 2.847 0.163 4.386 1.00 0.00 C ATOM 320 C HIS A 21 3.321 -1.052 3.570 1.00 0.00 C ATOM 321 O HIS A 21 3.906 -1.951 4.139 1.00 0.00 O ATOM 322 CB HIS A 21 1.330 0.462 4.250 1.00 0.00 C ATOM 323 CG HIS A 21 0.514 -0.811 4.367 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.173 -1.385 5.470 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.005 -1.610 3.370 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.502 -2.455 5.206 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.631 -2.627 3.915 1.00 0.00 N ATOM 0 H HIS A 21 2.936 2.145 3.646 1.00 0.00 H new ATOM 0 HA HIS A 21 3.056 -0.056 5.433 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.024 1.167 5.023 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.134 0.937 3.289 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.401 -1.047 6.405 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.089 -1.428 2.310 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.907 -3.121 5.954 1.00 0.00 H new ATOM 335 N ILE A 22 3.065 -1.044 2.281 1.00 0.00 N ATOM 336 CA ILE A 22 3.495 -2.180 1.392 1.00 0.00 C ATOM 337 C ILE A 22 4.964 -2.567 1.677 1.00 0.00 C ATOM 338 O ILE A 22 5.299 -3.732 1.715 1.00 0.00 O ATOM 339 CB ILE A 22 3.303 -1.740 -0.091 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.781 -1.512 -0.330 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.815 -2.857 -1.041 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.541 -0.804 -1.674 1.00 0.00 C ATOM 0 H ILE A 22 2.571 -0.292 1.800 1.00 0.00 H new ATOM 0 HA ILE A 22 2.887 -3.063 1.590 1.00 0.00 H new ATOM 0 HB ILE A 22 3.863 -0.826 -0.290 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.259 -2.469 -0.319 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.366 -0.913 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.679 -2.545 -2.076 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.873 -3.038 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.253 -3.773 -0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.471 -0.655 -1.821 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.045 0.162 -1.671 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.936 -1.417 -2.484 1.00 0.00 H new ATOM 354 N LYS A 23 5.800 -1.579 1.860 1.00 0.00 N ATOM 355 CA LYS A 23 7.246 -1.840 2.150 1.00 0.00 C ATOM 356 C LYS A 23 7.444 -2.562 3.514 1.00 0.00 C ATOM 357 O LYS A 23 8.193 -3.520 3.585 1.00 0.00 O ATOM 358 CB LYS A 23 7.971 -0.439 2.071 1.00 0.00 C ATOM 359 CG LYS A 23 8.835 -0.113 3.309 1.00 0.00 C ATOM 360 CD LYS A 23 9.531 1.256 3.124 1.00 0.00 C ATOM 361 CE LYS A 23 10.338 1.622 4.394 1.00 0.00 C ATOM 362 NZ LYS A 23 9.432 1.845 5.558 1.00 0.00 N ATOM 0 H LYS A 23 5.543 -0.593 1.821 1.00 0.00 H new ATOM 0 HA LYS A 23 7.681 -2.526 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.603 -0.417 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.220 0.342 1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.212 -0.095 4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.582 -0.893 3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.195 1.221 2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.787 2.026 2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.042 0.822 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.926 2.521 4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.541 2.821 5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.446 1.688 5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.677 1.181 6.320 1.00 0.00 H new ATOM 376 N THR A 24 6.779 -2.097 4.544 1.00 0.00 N ATOM 377 CA THR A 24 6.894 -2.719 5.914 1.00 0.00 C ATOM 378 C THR A 24 5.792 -3.756 6.218 1.00 0.00 C ATOM 379 O THR A 24 5.672 -4.200 7.345 1.00 0.00 O ATOM 380 CB THR A 24 6.827 -1.610 7.007 1.00 0.00 C ATOM 381 OG1 THR A 24 5.711 -0.803 6.641 1.00 0.00 O ATOM 382 CG2 THR A 24 8.049 -0.687 7.016 1.00 0.00 C ATOM 0 H THR A 24 6.148 -1.297 4.498 1.00 0.00 H new ATOM 0 HA THR A 24 7.852 -3.239 5.925 1.00 0.00 H new ATOM 0 HB THR A 24 6.767 -2.081 7.988 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.605 -0.077 7.291 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.935 0.060 7.801 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.948 -1.275 7.203 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.136 -0.189 6.051 1.00 0.00 H new ATOM 390 N LYS A 25 5.013 -4.109 5.230 1.00 0.00 N ATOM 391 CA LYS A 25 3.916 -5.115 5.423 1.00 0.00 C ATOM 392 C LYS A 25 3.967 -6.197 4.346 1.00 0.00 C ATOM 393 O LYS A 25 3.803 -7.366 4.637 1.00 0.00 O ATOM 394 CB LYS A 25 2.552 -4.386 5.390 1.00 0.00 C ATOM 395 CG LYS A 25 2.422 -3.506 6.663 1.00 0.00 C ATOM 396 CD LYS A 25 2.092 -4.391 7.892 1.00 0.00 C ATOM 397 CE LYS A 25 1.983 -3.514 9.151 1.00 0.00 C ATOM 398 NZ LYS A 25 3.320 -2.970 9.523 1.00 0.00 N ATOM 0 H LYS A 25 5.088 -3.740 4.282 1.00 0.00 H new ATOM 0 HA LYS A 25 4.049 -5.604 6.388 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.476 -3.768 4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.738 -5.110 5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.351 -2.963 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.639 -2.761 6.521 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.156 -4.924 7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.868 -5.144 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.287 -2.695 8.972 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.579 -4.100 9.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.277 -2.569 10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.025 -3.734 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.592 -2.227 8.849 1.00 0.00 H new ATOM 412 N HIS A 26 4.191 -5.767 3.132 1.00 0.00 N ATOM 413 CA HIS A 26 4.262 -6.719 1.978 1.00 0.00 C ATOM 414 C HIS A 26 5.638 -6.554 1.306 1.00 0.00 C ATOM 415 O HIS A 26 5.727 -6.274 0.127 1.00 0.00 O ATOM 416 CB HIS A 26 3.114 -6.378 1.010 1.00 0.00 C ATOM 417 CG HIS A 26 1.800 -6.261 1.787 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.245 -7.196 2.491 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.944 -5.187 1.915 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.143 -6.759 3.014 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.078 -5.512 2.677 1.00 0.00 N ATOM 0 H HIS A 26 4.330 -4.787 2.886 1.00 0.00 H new ATOM 0 HA HIS A 26 4.154 -7.756 2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.327 -5.442 0.494 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.028 -7.151 0.246 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.091 -4.220 1.457 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.508 -7.346 3.645 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.867 -4.924 2.946 1.00 0.00 H new