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 147:sc= -1.07 USER MOD Set 1.2: A 8 CYS SG : rot -37:sc= -1.77 USER MOD Set 1.3: A 21 HIS : no HE2:sc= 0.109 K(o=-4.5,f=-5.4) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -1.74 K(o=-4.5,f=-5.8!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.85! K(o=-3.9!,f=-1.3) USER MOD Single : A 6 GLN : amide:sc= -4.23! K(o=-4.2!,f=-2.3) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -144:sc= -2.69! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -55:sc= 1.08 USER MOD Single : A 17 ASN : amide:sc= -0.202 K(o=-0.2,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -0.0217 (180deg=-0.313) USER MOD Single : A 20 THR OG1 : rot 85:sc= 0.513 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 93:sc= 0.364 USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.104 (180deg=-0.638) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.252 5.968 0.363 1.00 0.00 N ATOM 40 CA TYR A 3 -6.702 4.953 -0.579 1.00 0.00 C ATOM 41 C TYR A 3 -6.745 3.612 0.156 1.00 0.00 C ATOM 42 O TYR A 3 -6.657 3.596 1.367 1.00 0.00 O ATOM 43 CB TYR A 3 -5.257 5.325 -0.907 1.00 0.00 C ATOM 44 CG TYR A 3 -5.140 6.831 -1.203 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.747 7.406 -2.303 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.414 7.633 -0.340 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.625 8.761 -2.534 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.295 8.986 -0.572 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.900 9.558 -1.671 1.00 0.00 C ATOM 50 OH TYR A 3 -4.781 10.913 -1.904 1.00 0.00 O ATOM 0 HA TYR A 3 -7.270 4.903 -1.508 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.609 5.062 -0.071 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.915 4.752 -1.769 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.319 6.793 -2.984 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.936 7.194 0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.101 9.202 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.726 9.601 0.110 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.238 11.320 -1.197 1.00 0.00 H new ATOM 60 N GLN A 4 -6.862 2.541 -0.586 1.00 0.00 N ATOM 61 CA GLN A 4 -6.915 1.179 0.033 1.00 0.00 C ATOM 62 C GLN A 4 -5.708 0.369 -0.449 1.00 0.00 C ATOM 63 O GLN A 4 -5.127 0.652 -1.478 1.00 0.00 O ATOM 64 CB GLN A 4 -8.246 0.492 -0.392 1.00 0.00 C ATOM 65 CG GLN A 4 -9.084 0.076 0.850 1.00 0.00 C ATOM 66 CD GLN A 4 -8.464 -1.094 1.644 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.745 -1.272 2.813 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.632 -1.918 1.068 1.00 0.00 N ATOM 0 H GLN A 4 -6.924 2.550 -1.604 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.881 1.245 1.120 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.827 1.172 -1.015 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.027 -0.387 -0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.193 0.936 1.510 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.086 -0.205 0.525 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.382 -1.788 0.088 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.232 -2.692 1.598 1.00 0.00 H new ATOM 77 N CYS A 5 -5.384 -0.625 0.330 1.00 0.00 N ATOM 78 CA CYS A 5 -4.241 -1.525 0.023 1.00 0.00 C ATOM 79 C CYS A 5 -4.718 -2.612 -0.950 1.00 0.00 C ATOM 80 O CYS A 5 -5.898 -2.894 -1.033 1.00 0.00 O ATOM 81 CB CYS A 5 -3.773 -2.120 1.351 1.00 0.00 C ATOM 82 SG CYS A 5 -2.355 -3.238 1.287 1.00 0.00 S ATOM 0 H CYS A 5 -5.880 -0.856 1.191 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.412 -0.998 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.528 -1.298 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.610 -2.658 1.796 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.660 -3.120 2.379 1.00 0.00 H new ATOM 87 N GLN A 6 -3.776 -3.185 -1.654 1.00 0.00 N ATOM 88 CA GLN A 6 -4.082 -4.261 -2.651 1.00 0.00 C ATOM 89 C GLN A 6 -3.364 -5.548 -2.222 1.00 0.00 C ATOM 90 O GLN A 6 -2.910 -6.329 -3.036 1.00 0.00 O ATOM 91 CB GLN A 6 -3.588 -3.812 -4.056 1.00 0.00 C ATOM 92 CG GLN A 6 -4.282 -2.503 -4.545 1.00 0.00 C ATOM 93 CD GLN A 6 -3.795 -1.224 -3.826 1.00 0.00 C ATOM 94 OE1 GLN A 6 -4.378 -0.170 -3.986 1.00 0.00 O ATOM 95 NE2 GLN A 6 -2.753 -1.244 -3.039 1.00 0.00 N ATOM 0 H GLN A 6 -2.786 -2.949 -1.580 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.156 -4.444 -2.696 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.509 -3.658 -4.026 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.776 -4.609 -4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.111 -2.392 -5.616 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.358 -2.600 -4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.245 -2.116 -2.887 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.447 -0.388 -2.576 1.00 0.00 H new ATOM 104 N TYR A 7 -3.294 -5.710 -0.929 1.00 0.00 N ATOM 105 CA TYR A 7 -2.629 -6.898 -0.314 1.00 0.00 C ATOM 106 C TYR A 7 -3.535 -7.368 0.826 1.00 0.00 C ATOM 107 O TYR A 7 -3.932 -8.515 0.887 1.00 0.00 O ATOM 108 CB TYR A 7 -1.250 -6.440 0.180 1.00 0.00 C ATOM 109 CG TYR A 7 -0.459 -5.879 -1.017 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.073 -6.725 -1.973 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.277 -4.515 -1.166 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.766 -6.217 -3.054 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.416 -4.012 -2.245 1.00 0.00 C ATOM 114 CZ TYR A 7 0.941 -4.857 -3.199 1.00 0.00 C ATOM 115 OH TYR A 7 1.636 -4.352 -4.278 1.00 0.00 O ATOM 0 H TYR A 7 -3.681 -5.051 -0.254 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.483 -7.728 -1.005 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.359 -5.678 0.952 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.713 -7.275 0.630 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.055 -7.793 -1.873 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.683 -3.838 -0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.175 -6.891 -3.792 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.549 -2.945 -2.344 1.00 0.00 H new ATOM 0 HH TYR A 7 1.662 -3.374 -4.222 1.00 0.00 H new ATOM 125 N CYS A 8 -3.821 -6.430 1.697 1.00 0.00 N ATOM 126 CA CYS A 8 -4.697 -6.680 2.881 1.00 0.00 C ATOM 127 C CYS A 8 -5.858 -5.677 2.850 1.00 0.00 C ATOM 128 O CYS A 8 -6.089 -4.996 1.868 1.00 0.00 O ATOM 129 CB CYS A 8 -3.890 -6.494 4.177 1.00 0.00 C ATOM 130 SG CYS A 8 -3.313 -4.830 4.586 1.00 0.00 S ATOM 0 H CYS A 8 -3.472 -5.474 1.632 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.081 -7.700 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.503 -6.848 5.006 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.018 -7.146 4.124 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.961 -4.213 3.497 1.00 0.00 H new ATOM 135 N GLU A 9 -6.553 -5.612 3.954 1.00 0.00 N ATOM 136 CA GLU A 9 -7.716 -4.684 4.071 1.00 0.00 C ATOM 137 C GLU A 9 -7.282 -3.511 4.966 1.00 0.00 C ATOM 138 O GLU A 9 -7.803 -3.276 6.039 1.00 0.00 O ATOM 139 CB GLU A 9 -8.889 -5.487 4.675 1.00 0.00 C ATOM 140 CG GLU A 9 -10.193 -4.659 4.570 1.00 0.00 C ATOM 141 CD GLU A 9 -11.381 -5.466 5.131 1.00 0.00 C ATOM 142 OE1 GLU A 9 -11.329 -5.766 6.314 1.00 0.00 O ATOM 143 OE2 GLU A 9 -12.275 -5.743 4.348 1.00 0.00 O ATOM 0 H GLU A 9 -6.363 -6.168 4.788 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.040 -4.278 3.113 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.004 -6.434 4.148 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.681 -5.726 5.718 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.085 -3.725 5.122 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.382 -4.395 3.530 1.00 0.00 H new ATOM 150 N PHE A 10 -6.304 -2.814 4.445 1.00 0.00 N ATOM 151 CA PHE A 10 -5.706 -1.622 5.122 1.00 0.00 C ATOM 152 C PHE A 10 -6.029 -0.386 4.273 1.00 0.00 C ATOM 153 O PHE A 10 -5.986 -0.461 3.063 1.00 0.00 O ATOM 154 CB PHE A 10 -4.171 -1.824 5.215 1.00 0.00 C ATOM 155 CG PHE A 10 -3.484 -0.545 5.733 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.576 -0.177 7.063 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.778 0.265 4.854 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.975 0.981 7.511 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.181 1.423 5.305 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.280 1.782 6.627 1.00 0.00 C ATOM 0 H PHE A 10 -5.880 -3.031 3.543 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.109 -1.493 6.127 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.949 -2.658 5.881 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.773 -2.085 4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.122 -0.800 7.755 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.696 -0.013 3.814 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.048 1.261 8.552 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.634 2.050 4.617 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.814 2.692 6.975 1.00 0.00 H new ATOM 170 N ARG A 11 -6.344 0.703 4.926 1.00 0.00 N ATOM 171 CA ARG A 11 -6.670 1.972 4.201 1.00 0.00 C ATOM 172 C ARG A 11 -5.939 3.134 4.881 1.00 0.00 C ATOM 173 O ARG A 11 -5.752 3.129 6.082 1.00 0.00 O ATOM 174 CB ARG A 11 -8.206 2.174 4.222 1.00 0.00 C ATOM 175 CG ARG A 11 -8.784 2.079 5.647 1.00 0.00 C ATOM 176 CD ARG A 11 -10.312 2.172 5.540 1.00 0.00 C ATOM 177 NE ARG A 11 -10.891 2.002 6.904 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.692 0.999 7.152 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.767 0.846 6.426 1.00 0.00 N ATOM 180 NH2 ARG A 11 -11.392 0.177 8.119 1.00 0.00 N ATOM 0 H ARG A 11 -6.390 0.769 5.943 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.343 1.926 3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.449 3.148 3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.679 1.423 3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.490 1.140 6.117 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.395 2.883 6.272 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.605 3.135 5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.693 1.403 4.868 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.662 2.667 7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.974 1.505 5.675 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.400 0.067 6.610 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.544 0.322 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.005 -0.611 8.327 1.00 0.00 H new ATOM 194 N SER A 12 -5.549 4.098 4.084 1.00 0.00 N ATOM 195 CA SER A 12 -4.810 5.297 4.621 1.00 0.00 C ATOM 196 C SER A 12 -5.265 6.550 3.864 1.00 0.00 C ATOM 197 O SER A 12 -5.834 6.421 2.802 1.00 0.00 O ATOM 198 CB SER A 12 -3.301 4.964 4.447 1.00 0.00 C ATOM 199 OG SER A 12 -3.230 3.644 4.884 1.00 0.00 O ATOM 0 H SER A 12 -5.709 4.111 3.077 1.00 0.00 H new ATOM 0 HA SER A 12 -5.010 5.507 5.672 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.980 5.066 3.410 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.669 5.623 5.042 1.00 0.00 H new ATOM 0 HG SER A 12 -2.385 3.502 5.360 1.00 0.00 H new ATOM 205 N ALA A 13 -5.013 7.716 4.409 1.00 0.00 N ATOM 206 CA ALA A 13 -5.438 8.984 3.721 1.00 0.00 C ATOM 207 C ALA A 13 -4.255 9.928 3.447 1.00 0.00 C ATOM 208 O ALA A 13 -4.349 11.117 3.692 1.00 0.00 O ATOM 209 CB ALA A 13 -6.478 9.674 4.623 1.00 0.00 C ATOM 0 H ALA A 13 -4.532 7.848 5.299 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.862 8.738 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.809 10.600 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.333 9.013 4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.029 9.898 5.591 1.00 0.00 H new ATOM 215 N ASP A 14 -3.177 9.378 2.943 1.00 0.00 N ATOM 216 CA ASP A 14 -1.977 10.224 2.644 1.00 0.00 C ATOM 217 C ASP A 14 -1.431 9.986 1.225 1.00 0.00 C ATOM 218 O ASP A 14 -1.439 10.898 0.423 1.00 0.00 O ATOM 219 CB ASP A 14 -0.917 9.901 3.693 1.00 0.00 C ATOM 220 CG ASP A 14 0.340 10.729 3.413 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.309 11.922 3.676 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.264 10.097 2.941 1.00 0.00 O ATOM 0 H ASP A 14 -3.075 8.386 2.727 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.258 11.276 2.684 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.297 10.121 4.691 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.679 8.838 3.670 1.00 0.00 H new ATOM 227 N SER A 15 -0.989 8.767 1.006 1.00 0.00 N ATOM 228 CA SER A 15 -0.399 8.234 -0.277 1.00 0.00 C ATOM 229 C SER A 15 1.009 7.696 0.019 1.00 0.00 C ATOM 230 O SER A 15 1.215 6.500 -0.047 1.00 0.00 O ATOM 231 CB SER A 15 -0.277 9.334 -1.382 1.00 0.00 C ATOM 232 OG SER A 15 0.300 8.658 -2.493 1.00 0.00 O ATOM 0 H SER A 15 -1.018 8.055 1.736 1.00 0.00 H new ATOM 0 HA SER A 15 -1.065 7.455 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.251 9.753 -1.634 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.350 10.162 -1.051 1.00 0.00 H new ATOM 0 HG SER A 15 0.409 9.286 -3.237 1.00 0.00 H new ATOM 238 N SER A 16 1.951 8.555 0.340 1.00 0.00 N ATOM 239 CA SER A 16 3.339 8.057 0.636 1.00 0.00 C ATOM 240 C SER A 16 3.243 7.084 1.822 1.00 0.00 C ATOM 241 O SER A 16 4.009 6.152 1.935 1.00 0.00 O ATOM 242 CB SER A 16 4.273 9.248 0.984 1.00 0.00 C ATOM 243 OG SER A 16 3.757 9.827 2.170 1.00 0.00 O ATOM 0 H SER A 16 1.824 9.565 0.410 1.00 0.00 H new ATOM 0 HA SER A 16 3.757 7.551 -0.234 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.298 8.908 1.132 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.293 9.976 0.173 1.00 0.00 H new ATOM 0 HG SER A 16 2.817 10.068 2.034 1.00 0.00 H new ATOM 249 N ASN A 17 2.294 7.345 2.682 1.00 0.00 N ATOM 250 CA ASN A 17 2.074 6.482 3.880 1.00 0.00 C ATOM 251 C ASN A 17 1.639 5.097 3.381 1.00 0.00 C ATOM 252 O ASN A 17 2.201 4.103 3.790 1.00 0.00 O ATOM 253 CB ASN A 17 0.969 7.097 4.755 1.00 0.00 C ATOM 254 CG ASN A 17 0.804 6.293 6.052 1.00 0.00 C ATOM 255 OD1 ASN A 17 0.416 5.143 6.045 1.00 0.00 O ATOM 256 ND2 ASN A 17 1.087 6.864 7.190 1.00 0.00 N ATOM 0 H ASN A 17 1.651 8.133 2.603 1.00 0.00 H new ATOM 0 HA ASN A 17 2.984 6.401 4.475 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.217 8.132 4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.027 7.111 4.206 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.981 6.345 8.061 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.414 7.830 7.209 1.00 0.00 H new ATOM 263 N LEU A 18 0.656 5.058 2.508 1.00 0.00 N ATOM 264 CA LEU A 18 0.189 3.735 1.983 1.00 0.00 C ATOM 265 C LEU A 18 1.378 3.025 1.318 1.00 0.00 C ATOM 266 O LEU A 18 1.566 1.842 1.500 1.00 0.00 O ATOM 267 CB LEU A 18 -0.969 3.979 0.977 1.00 0.00 C ATOM 268 CG LEU A 18 -1.481 2.634 0.368 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.902 1.624 1.472 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.717 2.921 -0.514 1.00 0.00 C ATOM 0 H LEU A 18 0.164 5.873 2.142 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.185 3.099 2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.790 4.489 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.627 4.637 0.178 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.667 2.199 -0.212 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.252 0.702 1.007 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.046 1.406 2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.703 2.054 2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.082 1.988 -0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.501 3.372 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.441 3.606 -1.316 1.00 0.00 H new ATOM 282 N LYS A 19 2.152 3.748 0.550 1.00 0.00 N ATOM 283 CA LYS A 19 3.336 3.128 -0.123 1.00 0.00 C ATOM 284 C LYS A 19 4.221 2.506 0.961 1.00 0.00 C ATOM 285 O LYS A 19 4.536 1.337 0.878 1.00 0.00 O ATOM 286 CB LYS A 19 4.093 4.226 -0.893 1.00 0.00 C ATOM 287 CG LYS A 19 5.146 3.591 -1.831 1.00 0.00 C ATOM 288 CD LYS A 19 5.928 4.708 -2.568 1.00 0.00 C ATOM 289 CE LYS A 19 6.982 5.346 -1.637 1.00 0.00 C ATOM 290 NZ LYS A 19 8.084 4.374 -1.387 1.00 0.00 N ATOM 0 H LYS A 19 2.016 4.741 0.359 1.00 0.00 H new ATOM 0 HA LYS A 19 3.037 2.353 -0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.390 4.823 -1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.581 4.902 -0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.833 2.971 -1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.657 2.938 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.418 4.294 -3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.235 5.473 -2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.380 6.254 -2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.520 5.637 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.930 4.884 -1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.788 3.694 -0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.304 3.865 -2.267 1.00 0.00 H new ATOM 304 N THR A 20 4.610 3.289 1.939 1.00 0.00 N ATOM 305 CA THR A 20 5.468 2.757 3.044 1.00 0.00 C ATOM 306 C THR A 20 4.828 1.468 3.557 1.00 0.00 C ATOM 307 O THR A 20 5.517 0.478 3.654 1.00 0.00 O ATOM 308 CB THR A 20 5.558 3.817 4.162 1.00 0.00 C ATOM 309 OG1 THR A 20 6.180 4.912 3.510 1.00 0.00 O ATOM 310 CG2 THR A 20 6.555 3.399 5.265 1.00 0.00 C ATOM 0 H THR A 20 4.369 4.277 2.019 1.00 0.00 H new ATOM 0 HA THR A 20 6.478 2.542 2.696 1.00 0.00 H new ATOM 0 HB THR A 20 4.580 3.994 4.610 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.501 5.447 3.049 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.591 4.170 6.034 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.232 2.458 5.710 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.547 3.274 4.830 1.00 0.00 H new ATOM 318 N HIS A 21 3.553 1.523 3.869 1.00 0.00 N ATOM 319 CA HIS A 21 2.825 0.314 4.366 1.00 0.00 C ATOM 320 C HIS A 21 3.126 -0.869 3.414 1.00 0.00 C ATOM 321 O HIS A 21 3.664 -1.868 3.841 1.00 0.00 O ATOM 322 CB HIS A 21 1.308 0.639 4.404 1.00 0.00 C ATOM 323 CG HIS A 21 0.501 -0.639 4.633 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.264 -1.201 5.772 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.117 -1.453 3.705 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.438 -2.274 5.589 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.693 -2.464 4.315 1.00 0.00 N ATOM 0 H HIS A 21 2.981 2.365 3.799 1.00 0.00 H new ATOM 0 HA HIS A 21 3.148 0.038 5.370 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.102 1.356 5.199 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.005 1.106 3.467 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.581 -0.853 6.677 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.126 -1.284 2.638 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.771 -2.928 6.382 1.00 0.00 H new ATOM 335 N ILE A 22 2.773 -0.711 2.159 1.00 0.00 N ATOM 336 CA ILE A 22 3.007 -1.769 1.126 1.00 0.00 C ATOM 337 C ILE A 22 4.424 -2.346 1.194 1.00 0.00 C ATOM 338 O ILE A 22 4.622 -3.522 0.969 1.00 0.00 O ATOM 339 CB ILE A 22 2.719 -1.143 -0.281 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.196 -0.812 -0.374 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.137 -2.125 -1.411 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.867 -0.015 -1.652 1.00 0.00 C ATOM 0 H ILE A 22 2.321 0.130 1.800 1.00 0.00 H new ATOM 0 HA ILE A 22 2.335 -2.607 1.314 1.00 0.00 H new ATOM 0 HB ILE A 22 3.301 -0.230 -0.405 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.620 -1.738 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.893 -0.238 0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.930 -1.673 -2.381 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.203 -2.339 -1.331 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.572 -3.052 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.202 0.198 -1.683 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.424 0.922 -1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.146 -0.601 -2.528 1.00 0.00 H new ATOM 354 N LYS A 23 5.379 -1.510 1.499 1.00 0.00 N ATOM 355 CA LYS A 23 6.780 -2.008 1.581 1.00 0.00 C ATOM 356 C LYS A 23 7.011 -2.698 2.955 1.00 0.00 C ATOM 357 O LYS A 23 7.223 -3.893 3.027 1.00 0.00 O ATOM 358 CB LYS A 23 7.698 -0.774 1.367 1.00 0.00 C ATOM 359 CG LYS A 23 9.083 -1.171 0.816 1.00 0.00 C ATOM 360 CD LYS A 23 9.883 -2.009 1.829 1.00 0.00 C ATOM 361 CE LYS A 23 11.246 -2.349 1.215 1.00 0.00 C ATOM 362 NZ LYS A 23 12.010 -3.234 2.138 1.00 0.00 N ATOM 0 H LYS A 23 5.252 -0.517 1.693 1.00 0.00 H new ATOM 0 HA LYS A 23 7.001 -2.760 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.218 -0.081 0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.822 -0.246 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.958 -1.738 -0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.645 -0.272 0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.014 -1.455 2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.341 -2.922 2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.108 -2.844 0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.808 -1.434 1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.933 -3.461 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.154 -2.747 3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.477 -4.113 2.297 1.00 0.00 H new ATOM 376 N THR A 24 6.945 -1.895 3.978 1.00 0.00 N ATOM 377 CA THR A 24 7.134 -2.294 5.408 1.00 0.00 C ATOM 378 C THR A 24 6.391 -3.571 5.849 1.00 0.00 C ATOM 379 O THR A 24 6.936 -4.385 6.568 1.00 0.00 O ATOM 380 CB THR A 24 6.694 -1.088 6.280 1.00 0.00 C ATOM 381 OG1 THR A 24 7.447 0.022 5.806 1.00 0.00 O ATOM 382 CG2 THR A 24 7.171 -1.226 7.737 1.00 0.00 C ATOM 0 H THR A 24 6.752 -0.899 3.871 1.00 0.00 H new ATOM 0 HA THR A 24 8.186 -2.548 5.535 1.00 0.00 H new ATOM 0 HB THR A 24 5.608 -1.004 6.230 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.929 0.503 5.128 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.841 -0.360 8.311 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.751 -2.132 8.173 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.259 -1.283 7.760 1.00 0.00 H new ATOM 390 N LYS A 25 5.168 -3.698 5.400 1.00 0.00 N ATOM 391 CA LYS A 25 4.294 -4.866 5.735 1.00 0.00 C ATOM 392 C LYS A 25 4.164 -5.939 4.657 1.00 0.00 C ATOM 393 O LYS A 25 3.992 -7.086 5.023 1.00 0.00 O ATOM 394 CB LYS A 25 2.873 -4.337 6.086 1.00 0.00 C ATOM 395 CG LYS A 25 2.753 -4.006 7.594 1.00 0.00 C ATOM 396 CD LYS A 25 3.796 -2.961 8.066 1.00 0.00 C ATOM 397 CE LYS A 25 3.632 -2.743 9.582 1.00 0.00 C ATOM 398 NZ LYS A 25 3.905 -4.014 10.315 1.00 0.00 N ATOM 0 H LYS A 25 4.722 -3.012 4.791 1.00 0.00 H new ATOM 0 HA LYS A 25 4.786 -5.362 6.572 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.659 -3.445 5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.127 -5.084 5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.751 -3.630 7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.875 -4.921 8.173 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.805 -3.307 7.842 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.656 -2.021 7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.315 -1.964 9.921 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.621 -2.398 9.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.176 -3.798 11.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.050 -4.606 10.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.680 -4.525 9.846 1.00 0.00 H new ATOM 412 N HIS A 26 4.235 -5.601 3.390 1.00 0.00 N ATOM 413 CA HIS A 26 4.098 -6.693 2.366 1.00 0.00 C ATOM 414 C HIS A 26 5.379 -7.082 1.636 1.00 0.00 C ATOM 415 O HIS A 26 5.883 -8.164 1.870 1.00 0.00 O ATOM 416 CB HIS A 26 3.018 -6.258 1.348 1.00 0.00 C ATOM 417 CG HIS A 26 1.696 -6.087 2.098 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.104 -7.017 2.772 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.868 -4.986 2.232 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.007 -6.559 3.286 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.172 -5.303 2.973 1.00 0.00 N ATOM 0 H HIS A 26 4.376 -4.658 3.028 1.00 0.00 H new ATOM 0 HA HIS A 26 3.819 -7.594 2.912 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.305 -5.324 0.865 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.915 -7.005 0.561 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.048 -4.015 1.795 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.671 -7.139 3.894 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.949 -4.700 3.244 1.00 0.00 H new