USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=13 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 -148:sc= 1.46 USER MOD Set 1.2: A 8 CYS SG : rot -93:sc= 0.169 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -5.07! C(o=-6.9!,f=-7!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -3.44! C(o=-6.9!,f=-7.1!) USER MOD Set 2.1: A 10 TYR OH : rot -177:sc= 0.0813 USER MOD Set 2.2: A 12 SER OG : rot -32:sc= -0.0908 USER MOD Set 2.3: A 17 ASN : amide:sc= 0.0777 X(o=0.068,f=0.17) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.91 K(o=-3.9,f=-1.2) 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0236 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 159:sc= -0.0584 (180deg=-0.637) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -4.275 -2.606 7.914 1.00 0.00 N ATOM 40 CA TYR A 3 -2.909 -2.018 7.807 1.00 0.00 C ATOM 41 C TYR A 3 -3.009 -0.685 7.034 1.00 0.00 C ATOM 42 O TYR A 3 -3.836 -0.578 6.150 1.00 0.00 O ATOM 43 CB TYR A 3 -2.044 -3.071 7.077 1.00 0.00 C ATOM 44 CG TYR A 3 -2.266 -4.435 7.763 1.00 0.00 C ATOM 45 CD1 TYR A 3 -1.512 -4.845 8.848 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.265 -5.269 7.293 1.00 0.00 C ATOM 47 CE1 TYR A 3 -1.759 -6.065 9.446 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.510 -6.483 7.891 1.00 0.00 C ATOM 49 CZ TYR A 3 -2.761 -6.893 8.972 1.00 0.00 C ATOM 50 OH TYR A 3 -3.025 -8.107 9.568 1.00 0.00 O ATOM 0 HA TYR A 3 -2.457 -1.791 8.773 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.320 -3.126 6.024 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.991 -2.792 7.117 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.727 -4.208 9.229 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.860 -4.963 6.445 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.164 -6.376 10.292 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.295 -7.119 7.510 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.763 -8.548 9.098 1.00 0.00 H new ATOM 60 N GLN A 4 -2.163 0.266 7.375 1.00 0.00 N ATOM 61 CA GLN A 4 -2.152 1.619 6.704 1.00 0.00 C ATOM 62 C GLN A 4 -0.870 1.706 5.865 1.00 0.00 C ATOM 63 O GLN A 4 0.152 1.186 6.265 1.00 0.00 O ATOM 64 CB GLN A 4 -2.176 2.728 7.819 1.00 0.00 C ATOM 65 CG GLN A 4 -1.932 4.201 7.320 1.00 0.00 C ATOM 66 CD GLN A 4 -2.953 4.663 6.263 1.00 0.00 C ATOM 67 OE1 GLN A 4 -4.154 4.583 6.440 1.00 0.00 O ATOM 68 NE2 GLN A 4 -2.513 5.159 5.138 1.00 0.00 N ATOM 0 H GLN A 4 -1.462 0.160 8.108 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.018 1.762 6.058 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.142 2.690 8.323 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.418 2.486 8.564 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.972 4.878 8.174 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.928 4.274 6.902 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.509 5.234 4.972 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.173 5.471 4.426 1.00 0.00 H new ATOM 77 N CYS A 5 -0.949 2.361 4.732 1.00 0.00 N ATOM 78 CA CYS A 5 0.254 2.498 3.843 1.00 0.00 C ATOM 79 C CYS A 5 1.286 3.486 4.430 1.00 0.00 C ATOM 80 O CYS A 5 0.955 4.303 5.267 1.00 0.00 O ATOM 81 CB CYS A 5 -0.265 2.944 2.453 1.00 0.00 C ATOM 82 SG CYS A 5 0.694 4.137 1.495 1.00 0.00 S ATOM 0 H CYS A 5 -1.796 2.809 4.381 1.00 0.00 H new ATOM 0 HA CYS A 5 0.784 1.550 3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.378 2.048 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.262 3.362 2.594 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.110 4.865 0.779 1.00 0.00 H new ATOM 87 N GLN A 6 2.500 3.369 3.946 1.00 0.00 N ATOM 88 CA GLN A 6 3.652 4.227 4.401 1.00 0.00 C ATOM 89 C GLN A 6 4.099 5.289 3.365 1.00 0.00 C ATOM 90 O GLN A 6 5.264 5.626 3.267 1.00 0.00 O ATOM 91 CB GLN A 6 4.741 3.186 4.735 1.00 0.00 C ATOM 92 CG GLN A 6 6.014 3.738 5.397 1.00 0.00 C ATOM 93 CD GLN A 6 6.918 2.533 5.726 1.00 0.00 C ATOM 94 OE1 GLN A 6 7.317 1.771 4.867 1.00 0.00 O ATOM 95 NE2 GLN A 6 7.260 2.329 6.966 1.00 0.00 N ATOM 0 H GLN A 6 2.752 2.690 3.228 1.00 0.00 H new ATOM 0 HA GLN A 6 3.393 4.857 5.252 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.308 2.434 5.395 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.025 2.677 3.814 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.525 4.431 4.729 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.767 4.292 6.303 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.932 2.961 7.696 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.856 1.537 7.207 1.00 0.00 H new ATOM 104 N TYR A 7 3.152 5.796 2.613 1.00 0.00 N ATOM 105 CA TYR A 7 3.470 6.834 1.571 1.00 0.00 C ATOM 106 C TYR A 7 2.325 7.850 1.526 1.00 0.00 C ATOM 107 O TYR A 7 2.508 9.019 1.812 1.00 0.00 O ATOM 108 CB TYR A 7 3.618 6.143 0.210 1.00 0.00 C ATOM 109 CG TYR A 7 4.707 5.053 0.265 1.00 0.00 C ATOM 110 CD1 TYR A 7 4.418 3.804 0.782 1.00 0.00 C ATOM 111 CD2 TYR A 7 5.987 5.307 -0.191 1.00 0.00 C ATOM 112 CE1 TYR A 7 5.387 2.831 0.847 1.00 0.00 C ATOM 113 CE2 TYR A 7 6.954 4.329 -0.127 1.00 0.00 C ATOM 114 CZ TYR A 7 6.660 3.087 0.393 1.00 0.00 C ATOM 115 OH TYR A 7 7.632 2.113 0.466 1.00 0.00 O ATOM 0 H TYR A 7 2.167 5.537 2.673 1.00 0.00 H new ATOM 0 HA TYR A 7 4.400 7.348 1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.667 5.699 -0.083 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.873 6.880 -0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.421 3.590 1.138 1.00 0.00 H new ATOM 0 HD2 TYR A 7 6.230 6.277 -0.599 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.148 1.861 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.951 4.537 -0.487 1.00 0.00 H new ATOM 0 HH TYR A 7 8.472 2.461 0.101 1.00 0.00 H new ATOM 125 N CYS A 8 1.169 7.349 1.169 1.00 0.00 N ATOM 126 CA CYS A 8 -0.051 8.198 1.077 1.00 0.00 C ATOM 127 C CYS A 8 -0.943 7.818 2.253 1.00 0.00 C ATOM 128 O CYS A 8 -0.475 7.235 3.215 1.00 0.00 O ATOM 129 CB CYS A 8 -0.759 7.915 -0.242 1.00 0.00 C ATOM 130 SG CYS A 8 -1.702 6.382 -0.363 1.00 0.00 S ATOM 0 H CYS A 8 1.020 6.368 0.934 1.00 0.00 H new ATOM 0 HA CYS A 8 0.193 9.260 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.436 8.744 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.010 7.913 -1.033 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.947 5.446 -0.857 1.00 0.00 H new ATOM 135 N GLU A 9 -2.199 8.157 2.136 1.00 0.00 N ATOM 136 CA GLU A 9 -3.150 7.834 3.240 1.00 0.00 C ATOM 137 C GLU A 9 -4.267 6.822 2.874 1.00 0.00 C ATOM 138 O GLU A 9 -5.439 7.090 3.051 1.00 0.00 O ATOM 139 CB GLU A 9 -3.723 9.204 3.731 1.00 0.00 C ATOM 140 CG GLU A 9 -2.520 10.136 4.094 1.00 0.00 C ATOM 141 CD GLU A 9 -2.970 11.406 4.837 1.00 0.00 C ATOM 142 OE1 GLU A 9 -3.712 12.174 4.239 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.545 11.541 5.972 1.00 0.00 O ATOM 0 H GLU A 9 -2.605 8.638 1.333 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.613 7.309 4.030 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.336 9.660 2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.366 9.058 4.599 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.812 9.587 4.714 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.994 10.418 3.182 1.00 0.00 H new ATOM 150 N TYR A 10 -3.847 5.677 2.368 1.00 0.00 N ATOM 151 CA TYR A 10 -4.785 4.571 1.970 1.00 0.00 C ATOM 152 C TYR A 10 -4.645 3.424 3.003 1.00 0.00 C ATOM 153 O TYR A 10 -3.597 3.262 3.596 1.00 0.00 O ATOM 154 CB TYR A 10 -4.385 4.043 0.594 1.00 0.00 C ATOM 155 CG TYR A 10 -5.107 2.713 0.265 1.00 0.00 C ATOM 156 CD1 TYR A 10 -6.459 2.689 -0.010 1.00 0.00 C ATOM 157 CD2 TYR A 10 -4.406 1.517 0.228 1.00 0.00 C ATOM 158 CE1 TYR A 10 -7.099 1.503 -0.308 1.00 0.00 C ATOM 159 CE2 TYR A 10 -5.046 0.334 -0.072 1.00 0.00 C ATOM 160 CZ TYR A 10 -6.397 0.312 -0.342 1.00 0.00 C ATOM 161 OH TYR A 10 -7.042 -0.875 -0.644 1.00 0.00 O ATOM 0 H TYR A 10 -2.863 5.460 2.211 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.810 4.939 1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.625 4.786 -0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.306 3.891 0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.023 3.610 0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.346 1.513 0.437 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.159 1.505 -0.517 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.482 -0.587 -0.096 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.407 -1.618 -0.577 1.00 0.00 H new ATOM 171 N ARG A 11 -5.702 2.666 3.183 1.00 0.00 N ATOM 172 CA ARG A 11 -5.670 1.524 4.154 1.00 0.00 C ATOM 173 C ARG A 11 -6.378 0.289 3.570 1.00 0.00 C ATOM 174 O ARG A 11 -7.328 0.426 2.823 1.00 0.00 O ATOM 175 CB ARG A 11 -6.336 1.990 5.488 1.00 0.00 C ATOM 176 CG ARG A 11 -7.778 2.535 5.331 1.00 0.00 C ATOM 177 CD ARG A 11 -8.320 3.079 6.690 1.00 0.00 C ATOM 178 NE ARG A 11 -7.229 3.797 7.427 1.00 0.00 N ATOM 179 CZ ARG A 11 -7.194 3.784 8.734 1.00 0.00 C ATOM 180 NH1 ARG A 11 -7.085 2.646 9.370 1.00 0.00 N ATOM 181 NH2 ARG A 11 -7.268 4.923 9.365 1.00 0.00 N ATOM 0 H ARG A 11 -6.590 2.790 2.697 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.639 1.232 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.352 1.151 6.184 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.715 2.765 5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.791 3.330 4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.432 1.744 4.965 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.156 3.755 6.513 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.698 2.256 7.296 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.510 4.298 6.906 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.028 1.773 8.846 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.057 2.632 10.390 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.351 5.793 8.839 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.243 4.944 10.384 1.00 0.00 H new ATOM 195 N SER A 12 -5.883 -0.873 3.935 1.00 0.00 N ATOM 196 CA SER A 12 -6.481 -2.165 3.432 1.00 0.00 C ATOM 197 C SER A 12 -6.815 -3.081 4.606 1.00 0.00 C ATOM 198 O SER A 12 -6.336 -2.855 5.697 1.00 0.00 O ATOM 199 CB SER A 12 -5.497 -2.918 2.523 1.00 0.00 C ATOM 200 OG SER A 12 -5.048 -1.969 1.572 1.00 0.00 O ATOM 0 H SER A 12 -5.087 -0.987 4.562 1.00 0.00 H new ATOM 0 HA SER A 12 -7.379 -1.907 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.663 -3.320 3.098 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.984 -3.762 2.034 1.00 0.00 H new ATOM 0 HG SER A 12 -5.763 -1.323 1.392 1.00 0.00 H new ATOM 206 N ALA A 13 -7.608 -4.093 4.337 1.00 0.00 N ATOM 207 CA ALA A 13 -8.018 -5.059 5.410 1.00 0.00 C ATOM 208 C ALA A 13 -7.547 -6.520 5.239 1.00 0.00 C ATOM 209 O ALA A 13 -8.218 -7.438 5.672 1.00 0.00 O ATOM 210 CB ALA A 13 -9.553 -4.994 5.491 1.00 0.00 C ATOM 0 H ALA A 13 -7.992 -4.293 3.413 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.519 -4.750 6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.906 -5.681 6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.861 -3.979 5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.980 -5.276 4.529 1.00 0.00 H new ATOM 216 N ASP A 14 -6.408 -6.694 4.620 1.00 0.00 N ATOM 217 CA ASP A 14 -5.841 -8.069 4.398 1.00 0.00 C ATOM 218 C ASP A 14 -4.368 -8.022 4.830 1.00 0.00 C ATOM 219 O ASP A 14 -3.938 -8.797 5.660 1.00 0.00 O ATOM 220 CB ASP A 14 -5.935 -8.454 2.896 1.00 0.00 C ATOM 221 CG ASP A 14 -5.361 -9.878 2.684 1.00 0.00 C ATOM 222 OD1 ASP A 14 -4.156 -10.015 2.837 1.00 0.00 O ATOM 223 OD2 ASP A 14 -6.157 -10.752 2.387 1.00 0.00 O ATOM 0 H ASP A 14 -5.835 -5.935 4.252 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.396 -8.811 4.971 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.973 -8.417 2.566 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.382 -7.735 2.291 1.00 0.00 H new ATOM 228 N SER A 15 -3.688 -7.088 4.208 1.00 0.00 N ATOM 229 CA SER A 15 -2.230 -6.749 4.375 1.00 0.00 C ATOM 230 C SER A 15 -1.589 -6.972 2.999 1.00 0.00 C ATOM 231 O SER A 15 -0.949 -6.089 2.463 1.00 0.00 O ATOM 232 CB SER A 15 -1.491 -7.667 5.387 1.00 0.00 C ATOM 233 OG SER A 15 -0.215 -7.048 5.501 1.00 0.00 O ATOM 0 H SER A 15 -4.137 -6.485 3.519 1.00 0.00 H new ATOM 0 HA SER A 15 -2.151 -5.730 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.007 -7.709 6.346 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.413 -8.691 5.022 1.00 0.00 H new ATOM 0 HG SER A 15 0.340 -7.556 6.129 1.00 0.00 H new ATOM 239 N SER A 16 -1.778 -8.157 2.464 1.00 0.00 N ATOM 240 CA SER A 16 -1.212 -8.501 1.120 1.00 0.00 C ATOM 241 C SER A 16 -1.709 -7.424 0.146 1.00 0.00 C ATOM 242 O SER A 16 -0.987 -6.939 -0.704 1.00 0.00 O ATOM 243 CB SER A 16 -1.716 -9.904 0.732 1.00 0.00 C ATOM 244 OG SER A 16 -0.932 -10.220 -0.410 1.00 0.00 O ATOM 0 H SER A 16 -2.307 -8.908 2.907 1.00 0.00 H new ATOM 0 HA SER A 16 -0.122 -8.523 1.109 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.566 -10.624 1.537 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.781 -9.901 0.502 1.00 0.00 H new ATOM 0 HG SER A 16 -1.178 -11.109 -0.740 1.00 0.00 H new ATOM 250 N ASN A 17 -2.957 -7.089 0.334 1.00 0.00 N ATOM 251 CA ASN A 17 -3.633 -6.056 -0.502 1.00 0.00 C ATOM 252 C ASN A 17 -2.823 -4.743 -0.397 1.00 0.00 C ATOM 253 O ASN A 17 -2.430 -4.159 -1.388 1.00 0.00 O ATOM 254 CB ASN A 17 -5.062 -5.925 0.049 1.00 0.00 C ATOM 255 CG ASN A 17 -5.931 -5.004 -0.815 1.00 0.00 C ATOM 256 OD1 ASN A 17 -5.856 -3.792 -0.744 1.00 0.00 O ATOM 257 ND2 ASN A 17 -6.771 -5.562 -1.645 1.00 0.00 N ATOM 0 H ASN A 17 -3.552 -7.501 1.053 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.684 -6.315 -1.560 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.522 -6.912 0.102 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.023 -5.537 1.067 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.366 -4.981 -2.236 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.832 -6.579 -1.703 1.00 0.00 H new ATOM 264 N LEU A 18 -2.589 -4.320 0.819 1.00 0.00 N ATOM 265 CA LEU A 18 -1.814 -3.063 1.057 1.00 0.00 C ATOM 266 C LEU A 18 -0.413 -3.139 0.399 1.00 0.00 C ATOM 267 O LEU A 18 0.008 -2.188 -0.228 1.00 0.00 O ATOM 268 CB LEU A 18 -1.684 -2.855 2.571 1.00 0.00 C ATOM 269 CG LEU A 18 -1.098 -1.449 2.872 1.00 0.00 C ATOM 270 CD1 LEU A 18 -2.153 -0.351 2.560 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.696 -1.345 4.344 1.00 0.00 C ATOM 0 H LEU A 18 -2.904 -4.795 1.665 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.340 -2.221 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.660 -2.959 3.045 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.040 -3.624 2.997 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.220 -1.304 2.243 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.731 0.631 2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.432 -0.403 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.037 -0.509 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.287 -0.354 4.540 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.572 -1.507 4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.057 -2.100 4.570 1.00 0.00 H new ATOM 283 N LYS A 19 0.284 -4.243 0.554 1.00 0.00 N ATOM 284 CA LYS A 19 1.640 -4.347 -0.081 1.00 0.00 C ATOM 285 C LYS A 19 1.493 -4.030 -1.570 1.00 0.00 C ATOM 286 O LYS A 19 2.225 -3.214 -2.093 1.00 0.00 O ATOM 287 CB LYS A 19 2.196 -5.777 0.149 1.00 0.00 C ATOM 288 CG LYS A 19 2.799 -5.759 1.578 1.00 0.00 C ATOM 289 CD LYS A 19 3.398 -7.112 2.006 1.00 0.00 C ATOM 290 CE LYS A 19 2.382 -8.242 1.823 1.00 0.00 C ATOM 291 NZ LYS A 19 2.866 -9.488 2.478 1.00 0.00 N ATOM 0 H LYS A 19 -0.019 -5.061 1.082 1.00 0.00 H new ATOM 0 HA LYS A 19 2.343 -3.640 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.406 -6.524 0.065 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.953 -6.029 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.575 -4.995 1.628 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.023 -5.472 2.288 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.291 -7.322 1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.709 -7.063 3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.422 -7.949 2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.217 -8.423 0.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.165 -10.245 2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.771 -9.775 2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.001 -9.316 3.495 1.00 0.00 H new ATOM 305 N THR A 20 0.551 -4.677 -2.209 1.00 0.00 N ATOM 306 CA THR A 20 0.308 -4.442 -3.667 1.00 0.00 C ATOM 307 C THR A 20 0.147 -2.929 -3.871 1.00 0.00 C ATOM 308 O THR A 20 0.867 -2.355 -4.664 1.00 0.00 O ATOM 309 CB THR A 20 -0.973 -5.188 -4.084 1.00 0.00 C ATOM 310 OG1 THR A 20 -0.800 -6.510 -3.587 1.00 0.00 O ATOM 311 CG2 THR A 20 -1.079 -5.327 -5.608 1.00 0.00 C ATOM 0 H THR A 20 -0.067 -5.365 -1.779 1.00 0.00 H new ATOM 0 HA THR A 20 1.134 -4.809 -4.276 1.00 0.00 H new ATOM 0 HB THR A 20 -1.850 -4.657 -3.714 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.585 -7.050 -3.815 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.996 -5.859 -5.862 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.096 -4.337 -6.063 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.221 -5.884 -5.983 1.00 0.00 H new ATOM 319 N HIS A 21 -0.789 -2.340 -3.163 1.00 0.00 N ATOM 320 CA HIS A 21 -1.043 -0.861 -3.258 1.00 0.00 C ATOM 321 C HIS A 21 0.321 -0.107 -3.303 1.00 0.00 C ATOM 322 O HIS A 21 0.602 0.598 -4.252 1.00 0.00 O ATOM 323 CB HIS A 21 -1.907 -0.474 -2.024 1.00 0.00 C ATOM 324 CG HIS A 21 -1.926 1.039 -1.806 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.846 1.884 -2.158 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.963 1.804 -1.186 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.500 3.080 -1.789 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.342 3.053 -1.192 1.00 0.00 N ATOM 0 H HIS A 21 -1.400 -2.830 -2.510 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.579 -0.585 -4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.926 -0.835 -2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.514 -0.966 -1.134 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.708 1.646 -2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.042 1.430 -0.763 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.088 3.971 -1.954 1.00 0.00 H new ATOM 336 N ILE A 22 1.121 -0.285 -2.274 1.00 0.00 N ATOM 337 CA ILE A 22 2.468 0.369 -2.186 1.00 0.00 C ATOM 338 C ILE A 22 3.326 0.078 -3.430 1.00 0.00 C ATOM 339 O ILE A 22 3.900 0.978 -4.002 1.00 0.00 O ATOM 340 CB ILE A 22 3.161 -0.145 -0.857 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.556 0.644 0.342 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.709 0.060 -0.904 1.00 0.00 C ATOM 343 CD1 ILE A 22 2.679 -0.112 1.668 1.00 0.00 C ATOM 0 H ILE A 22 0.889 -0.871 -1.472 1.00 0.00 H new ATOM 0 HA ILE A 22 2.357 1.453 -2.154 1.00 0.00 H new ATOM 0 HB ILE A 22 2.978 -1.214 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.059 1.607 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.505 0.851 0.142 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.152 -0.303 0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.124 -0.494 -1.746 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.932 1.120 -1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.241 0.484 2.469 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.152 -1.063 1.595 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.731 -0.296 1.886 1.00 0.00 H new ATOM 355 N LYS A 23 3.386 -1.169 -3.811 1.00 0.00 N ATOM 356 CA LYS A 23 4.174 -1.643 -4.997 1.00 0.00 C ATOM 357 C LYS A 23 3.639 -1.161 -6.363 1.00 0.00 C ATOM 358 O LYS A 23 4.363 -1.172 -7.340 1.00 0.00 O ATOM 359 CB LYS A 23 4.177 -3.188 -4.855 1.00 0.00 C ATOM 360 CG LYS A 23 4.172 -3.990 -6.181 1.00 0.00 C ATOM 361 CD LYS A 23 5.539 -4.044 -6.849 1.00 0.00 C ATOM 362 CE LYS A 23 5.379 -4.964 -8.091 1.00 0.00 C ATOM 363 NZ LYS A 23 6.705 -5.414 -8.597 1.00 0.00 N ATOM 0 H LYS A 23 2.896 -1.920 -3.325 1.00 0.00 H new ATOM 0 HA LYS A 23 5.178 -1.218 -4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.056 -3.479 -4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.304 -3.482 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.830 -5.006 -5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.455 -3.540 -6.868 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.868 -3.047 -7.143 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.291 -4.440 -6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.772 -5.831 -7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.848 -4.429 -8.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.570 -6.027 -9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.273 -4.586 -8.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.199 -5.944 -7.851 1.00 0.00 H new ATOM 377 N THR A 24 2.401 -0.750 -6.395 1.00 0.00 N ATOM 378 CA THR A 24 1.763 -0.267 -7.663 1.00 0.00 C ATOM 379 C THR A 24 1.661 1.256 -7.774 1.00 0.00 C ATOM 380 O THR A 24 1.685 1.785 -8.868 1.00 0.00 O ATOM 381 CB THR A 24 0.352 -0.940 -7.746 1.00 0.00 C ATOM 382 OG1 THR A 24 0.624 -2.323 -7.944 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.462 -0.521 -8.989 1.00 0.00 C ATOM 0 H THR A 24 1.788 -0.727 -5.580 1.00 0.00 H new ATOM 0 HA THR A 24 2.396 -0.551 -8.504 1.00 0.00 H new ATOM 0 HB THR A 24 -0.213 -0.670 -6.854 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.220 -2.817 -8.005 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.428 -1.027 -8.979 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.617 0.558 -8.976 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.083 -0.798 -9.891 1.00 0.00 H new ATOM 391 N LYS A 25 1.549 1.920 -6.660 1.00 0.00 N ATOM 392 CA LYS A 25 1.437 3.413 -6.674 1.00 0.00 C ATOM 393 C LYS A 25 2.631 4.190 -6.118 1.00 0.00 C ATOM 394 O LYS A 25 2.741 5.367 -6.408 1.00 0.00 O ATOM 395 CB LYS A 25 0.188 3.812 -5.880 1.00 0.00 C ATOM 396 CG LYS A 25 -1.050 3.184 -6.538 1.00 0.00 C ATOM 397 CD LYS A 25 -2.322 3.670 -5.815 1.00 0.00 C ATOM 398 CE LYS A 25 -3.547 3.054 -6.516 1.00 0.00 C ATOM 399 NZ LYS A 25 -3.479 1.563 -6.454 1.00 0.00 N ATOM 0 H LYS A 25 1.530 1.495 -5.733 1.00 0.00 H new ATOM 0 HA LYS A 25 1.389 3.684 -7.729 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.276 3.475 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.090 4.897 -5.854 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.092 3.457 -7.592 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.986 2.097 -6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.298 3.375 -4.766 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.379 4.758 -5.839 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.463 3.404 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.584 3.381 -7.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.430 1.166 -6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.845 1.213 -7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.114 1.270 -5.525 1.00 0.00 H new ATOM 413 N HIS A 26 3.482 3.556 -5.353 1.00 0.00 N ATOM 414 CA HIS A 26 4.657 4.296 -4.782 1.00 0.00 C ATOM 415 C HIS A 26 6.055 3.725 -5.108 1.00 0.00 C ATOM 416 O HIS A 26 6.918 4.423 -5.607 1.00 0.00 O ATOM 417 CB HIS A 26 4.506 4.338 -3.272 1.00 0.00 C ATOM 418 CG HIS A 26 3.135 4.856 -2.806 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.565 5.987 -3.106 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.245 4.230 -1.958 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.416 6.080 -2.501 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.201 5.005 -1.785 1.00 0.00 N ATOM 0 H HIS A 26 3.420 2.570 -5.099 1.00 0.00 H new ATOM 0 HA HIS A 26 4.630 5.277 -5.256 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.662 3.336 -2.871 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.287 4.974 -2.854 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.960 6.696 -3.724 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.385 3.258 -1.509 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.741 6.919 -2.578 1.00 0.00 H new