USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=11 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 20 THR OG1 : rot 105:sc= 0.835 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -137:sc= -2.88! (180deg=-5.34!) USER MOD Set 2.1: A 16 SER OG : rot -63:sc= 1.08 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.284 X(o=0.79,f=0.81) USER MOD Set 3.1: A 5 CYS SG : rot 140:sc= 1.21 USER MOD Set 3.2: A 8 CYS SG : rot -37:sc= -1.49! USER MOD Set 3.3: A 21 HIS : no HE2:sc= -1.36 K(o=-3.7,f=-5.6!) USER MOD Set 3.4: A 26 HIS : no HD1:sc= -2.05 K(o=-3.7,f=-4.4!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.83! K(o=-3.8!,f=-1.9) 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 118:sc= 1.36 USER MOD Single : A 15 SER OG : rot -39:sc= 0.906 USER MOD Single : A 19 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.416 6.186 0.260 1.00 0.00 N ATOM 40 CA TYR A 3 -6.692 5.224 -0.609 1.00 0.00 C ATOM 41 C TYR A 3 -6.809 3.850 0.064 1.00 0.00 C ATOM 42 O TYR A 3 -6.912 3.790 1.274 1.00 0.00 O ATOM 43 CB TYR A 3 -5.250 5.693 -0.668 1.00 0.00 C ATOM 44 CG TYR A 3 -5.196 7.216 -0.921 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.661 7.776 -2.096 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.682 8.048 0.055 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.611 9.143 -2.283 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.631 9.412 -0.132 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.095 9.969 -1.303 1.00 0.00 C ATOM 50 OH TYR A 3 -5.048 11.338 -1.485 1.00 0.00 O ATOM 0 HA TYR A 3 -7.089 5.161 -1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.743 5.454 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.720 5.166 -1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.065 7.142 -2.871 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.315 7.623 0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.979 9.571 -3.204 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.226 10.047 0.642 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.655 11.760 -0.693 1.00 0.00 H new ATOM 60 N GLN A 4 -6.772 2.798 -0.713 1.00 0.00 N ATOM 61 CA GLN A 4 -6.883 1.413 -0.140 1.00 0.00 C ATOM 62 C GLN A 4 -5.630 0.602 -0.539 1.00 0.00 C ATOM 63 O GLN A 4 -4.913 0.977 -1.448 1.00 0.00 O ATOM 64 CB GLN A 4 -8.193 0.796 -0.712 1.00 0.00 C ATOM 65 CG GLN A 4 -8.814 -0.273 0.226 1.00 0.00 C ATOM 66 CD GLN A 4 -8.139 -1.645 0.122 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.236 -2.311 -0.890 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.456 -2.102 1.137 1.00 0.00 N ATOM 0 H GLN A 4 -6.669 2.834 -1.727 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.930 1.413 0.949 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.920 1.591 -0.881 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.983 0.344 -1.682 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.749 0.078 1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.873 -0.379 -0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.373 -1.545 1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.006 -3.015 1.079 1.00 0.00 H new ATOM 77 N CYS A 5 -5.409 -0.487 0.154 1.00 0.00 N ATOM 78 CA CYS A 5 -4.231 -1.379 -0.126 1.00 0.00 C ATOM 79 C CYS A 5 -4.627 -2.488 -1.129 1.00 0.00 C ATOM 80 O CYS A 5 -5.765 -2.550 -1.546 1.00 0.00 O ATOM 81 CB CYS A 5 -3.776 -1.977 1.215 1.00 0.00 C ATOM 82 SG CYS A 5 -2.430 -3.187 1.211 1.00 0.00 S ATOM 0 H CYS A 5 -6.005 -0.805 0.918 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.414 -0.815 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.477 -1.152 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.643 -2.448 1.679 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.642 -2.963 2.221 1.00 0.00 H new ATOM 87 N GLN A 6 -3.687 -3.325 -1.496 1.00 0.00 N ATOM 88 CA GLN A 6 -3.965 -4.438 -2.471 1.00 0.00 C ATOM 89 C GLN A 6 -3.704 -5.824 -1.864 1.00 0.00 C ATOM 90 O GLN A 6 -4.200 -6.819 -2.358 1.00 0.00 O ATOM 91 CB GLN A 6 -3.070 -4.214 -3.719 1.00 0.00 C ATOM 92 CG GLN A 6 -3.320 -5.323 -4.778 1.00 0.00 C ATOM 93 CD GLN A 6 -2.556 -5.002 -6.067 1.00 0.00 C ATOM 94 OE1 GLN A 6 -1.351 -4.847 -6.077 1.00 0.00 O ATOM 95 NE2 GLN A 6 -3.228 -4.897 -7.181 1.00 0.00 N ATOM 0 H GLN A 6 -2.725 -3.287 -1.159 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.021 -4.416 -2.742 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.279 -3.236 -4.152 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.020 -4.214 -3.425 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.000 -6.289 -4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.387 -5.402 -4.988 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.240 -5.026 -7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.741 -4.686 -8.052 1.00 0.00 H new ATOM 104 N TYR A 7 -2.938 -5.842 -0.807 1.00 0.00 N ATOM 105 CA TYR A 7 -2.601 -7.130 -0.121 1.00 0.00 C ATOM 106 C TYR A 7 -3.559 -7.343 1.056 1.00 0.00 C ATOM 107 O TYR A 7 -4.161 -8.396 1.168 1.00 0.00 O ATOM 108 CB TYR A 7 -1.158 -7.030 0.356 1.00 0.00 C ATOM 109 CG TYR A 7 -0.247 -6.747 -0.849 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.094 -7.752 -1.734 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.238 -5.470 -1.066 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.904 -7.480 -2.817 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.044 -5.203 -2.149 1.00 0.00 C ATOM 114 CZ TYR A 7 1.383 -6.204 -3.033 1.00 0.00 C ATOM 115 OH TYR A 7 2.193 -5.932 -4.116 1.00 0.00 O ATOM 0 H TYR A 7 -2.525 -5.012 -0.382 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.706 -7.980 -0.795 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.061 -6.235 1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.858 -7.957 0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.275 -8.755 -1.577 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.018 -4.676 -0.380 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.166 -8.273 -3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.414 -4.201 -2.307 1.00 0.00 H new ATOM 0 HH TYR A 7 2.436 -4.983 -4.113 1.00 0.00 H new ATOM 125 N CYS A 8 -3.673 -6.338 1.888 1.00 0.00 N ATOM 126 CA CYS A 8 -4.578 -6.417 3.078 1.00 0.00 C ATOM 127 C CYS A 8 -5.674 -5.349 2.954 1.00 0.00 C ATOM 128 O CYS A 8 -5.909 -4.788 1.900 1.00 0.00 O ATOM 129 CB CYS A 8 -3.776 -6.168 4.368 1.00 0.00 C ATOM 130 SG CYS A 8 -3.265 -4.464 4.703 1.00 0.00 S ATOM 0 H CYS A 8 -3.172 -5.455 1.793 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.027 -7.409 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.374 -6.514 5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.881 -6.790 4.336 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.940 -3.881 3.587 1.00 0.00 H new ATOM 135 N GLU A 9 -6.310 -5.106 4.069 1.00 0.00 N ATOM 136 CA GLU A 9 -7.408 -4.099 4.147 1.00 0.00 C ATOM 137 C GLU A 9 -6.908 -2.819 4.833 1.00 0.00 C ATOM 138 O GLU A 9 -7.482 -2.332 5.785 1.00 0.00 O ATOM 139 CB GLU A 9 -8.595 -4.748 4.928 1.00 0.00 C ATOM 140 CG GLU A 9 -8.153 -5.584 6.176 1.00 0.00 C ATOM 141 CD GLU A 9 -7.279 -4.783 7.163 1.00 0.00 C ATOM 142 OE1 GLU A 9 -6.082 -4.717 6.919 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.858 -4.274 8.109 1.00 0.00 O ATOM 0 H GLU A 9 -6.108 -5.576 4.951 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.744 -3.813 3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.276 -3.962 5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.153 -5.393 4.250 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.040 -5.945 6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.600 -6.462 5.841 1.00 0.00 H new ATOM 150 N PHE A 10 -5.827 -2.314 4.291 1.00 0.00 N ATOM 151 CA PHE A 10 -5.210 -1.068 4.836 1.00 0.00 C ATOM 152 C PHE A 10 -5.692 0.071 3.949 1.00 0.00 C ATOM 153 O PHE A 10 -5.188 0.326 2.871 1.00 0.00 O ATOM 154 CB PHE A 10 -3.672 -1.167 4.789 1.00 0.00 C ATOM 155 CG PHE A 10 -3.028 0.143 5.292 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.734 0.312 6.634 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.743 1.178 4.414 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.169 1.486 7.088 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.178 2.354 4.872 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.890 2.506 6.206 1.00 0.00 C ATOM 0 H PHE A 10 -5.343 -2.716 3.488 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.495 -0.908 5.876 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.337 -2.003 5.403 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.346 -1.371 3.769 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.949 -0.483 7.333 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.964 1.064 3.363 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.945 1.605 8.138 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.963 3.154 4.179 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.446 3.423 6.563 1.00 0.00 H new ATOM 170 N ARG A 11 -6.696 0.708 4.478 1.00 0.00 N ATOM 171 CA ARG A 11 -7.335 1.862 3.794 1.00 0.00 C ATOM 172 C ARG A 11 -7.051 3.057 4.693 1.00 0.00 C ATOM 173 O ARG A 11 -7.586 3.179 5.780 1.00 0.00 O ATOM 174 CB ARG A 11 -8.822 1.560 3.659 1.00 0.00 C ATOM 175 CG ARG A 11 -9.528 2.696 2.909 1.00 0.00 C ATOM 176 CD ARG A 11 -10.883 2.201 2.392 1.00 0.00 C ATOM 177 NE ARG A 11 -11.475 3.306 1.583 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.394 3.262 0.279 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.154 2.447 -0.396 1.00 0.00 N ATOM 180 NH2 ARG A 11 -10.529 4.058 -0.284 1.00 0.00 N ATOM 0 H ARG A 11 -7.110 0.470 5.379 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.960 2.060 2.790 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.962 0.620 3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.266 1.435 4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.669 3.551 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.911 3.036 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.759 1.304 1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.539 1.937 3.222 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.939 4.089 2.043 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.814 1.842 0.093 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.089 2.414 -1.413 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.955 4.676 0.290 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.426 4.063 -1.299 1.00 0.00 H new ATOM 194 N SER A 12 -6.199 3.898 4.174 1.00 0.00 N ATOM 195 CA SER A 12 -5.763 5.138 4.893 1.00 0.00 C ATOM 196 C SER A 12 -6.009 6.381 4.044 1.00 0.00 C ATOM 197 O SER A 12 -6.470 6.270 2.930 1.00 0.00 O ATOM 198 CB SER A 12 -4.270 4.928 5.218 1.00 0.00 C ATOM 199 OG SER A 12 -4.298 3.897 6.194 1.00 0.00 O ATOM 0 H SER A 12 -5.773 3.777 3.255 1.00 0.00 H new ATOM 0 HA SER A 12 -6.334 5.303 5.807 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.702 4.633 4.335 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.809 5.837 5.604 1.00 0.00 H new ATOM 0 HG SER A 12 -3.824 3.110 5.852 1.00 0.00 H new ATOM 205 N ALA A 13 -5.702 7.533 4.588 1.00 0.00 N ATOM 206 CA ALA A 13 -5.908 8.809 3.827 1.00 0.00 C ATOM 207 C ALA A 13 -4.551 9.497 3.609 1.00 0.00 C ATOM 208 O ALA A 13 -4.430 10.706 3.665 1.00 0.00 O ATOM 209 CB ALA A 13 -6.860 9.700 4.641 1.00 0.00 C ATOM 0 H ALA A 13 -5.318 7.647 5.526 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.347 8.616 2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.027 10.636 4.108 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.811 9.186 4.778 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.418 9.910 5.615 1.00 0.00 H new ATOM 215 N ASP A 14 -3.567 8.667 3.365 1.00 0.00 N ATOM 216 CA ASP A 14 -2.173 9.152 3.123 1.00 0.00 C ATOM 217 C ASP A 14 -1.661 8.406 1.873 1.00 0.00 C ATOM 218 O ASP A 14 -2.056 7.280 1.642 1.00 0.00 O ATOM 219 CB ASP A 14 -1.319 8.818 4.372 1.00 0.00 C ATOM 220 CG ASP A 14 -0.103 9.739 4.438 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.687 9.578 3.537 1.00 0.00 O ATOM 222 OD2 ASP A 14 -0.030 10.532 5.363 1.00 0.00 O ATOM 0 H ASP A 14 -3.674 7.654 3.323 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.121 10.228 2.957 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.920 8.931 5.274 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.995 7.778 4.333 1.00 0.00 H new ATOM 227 N SER A 15 -0.800 9.036 1.109 1.00 0.00 N ATOM 228 CA SER A 15 -0.250 8.384 -0.127 1.00 0.00 C ATOM 229 C SER A 15 1.290 8.345 -0.109 1.00 0.00 C ATOM 230 O SER A 15 1.928 8.085 -1.113 1.00 0.00 O ATOM 231 CB SER A 15 -0.797 9.181 -1.341 1.00 0.00 C ATOM 232 OG SER A 15 -0.355 8.466 -2.487 1.00 0.00 O ATOM 0 H SER A 15 -0.452 9.978 1.288 1.00 0.00 H new ATOM 0 HA SER A 15 -0.567 7.343 -0.186 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.885 9.245 -1.312 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.418 10.203 -1.344 1.00 0.00 H new ATOM 0 HG SER A 15 0.555 8.136 -2.336 1.00 0.00 H new ATOM 238 N SER A 16 1.829 8.603 1.052 1.00 0.00 N ATOM 239 CA SER A 16 3.302 8.601 1.276 1.00 0.00 C ATOM 240 C SER A 16 3.502 7.426 2.242 1.00 0.00 C ATOM 241 O SER A 16 4.488 6.722 2.179 1.00 0.00 O ATOM 242 CB SER A 16 3.760 9.940 1.929 1.00 0.00 C ATOM 243 OG SER A 16 3.272 9.946 3.262 1.00 0.00 O ATOM 0 H SER A 16 1.285 8.824 1.886 1.00 0.00 H new ATOM 0 HA SER A 16 3.880 8.504 0.357 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.847 10.022 1.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.370 10.792 1.373 1.00 0.00 H new ATOM 0 HG SER A 16 2.292 9.931 3.252 1.00 0.00 H new ATOM 249 N ASN A 17 2.532 7.254 3.112 1.00 0.00 N ATOM 250 CA ASN A 17 2.588 6.148 4.114 1.00 0.00 C ATOM 251 C ASN A 17 1.757 4.944 3.635 1.00 0.00 C ATOM 252 O ASN A 17 1.432 4.070 4.417 1.00 0.00 O ATOM 253 CB ASN A 17 2.050 6.704 5.445 1.00 0.00 C ATOM 254 CG ASN A 17 2.868 7.941 5.849 1.00 0.00 C ATOM 255 OD1 ASN A 17 2.330 8.931 6.305 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.164 7.927 5.705 1.00 0.00 N ATOM 0 H ASN A 17 1.699 7.840 3.168 1.00 0.00 H new ATOM 0 HA ASN A 17 3.611 5.795 4.244 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.997 6.968 5.343 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.114 5.942 6.222 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.716 8.742 5.974 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.626 7.101 5.323 1.00 0.00 H new ATOM 263 N LEU A 18 1.442 4.934 2.359 1.00 0.00 N ATOM 264 CA LEU A 18 0.648 3.818 1.760 1.00 0.00 C ATOM 265 C LEU A 18 1.640 2.991 0.937 1.00 0.00 C ATOM 266 O LEU A 18 1.663 1.778 1.016 1.00 0.00 O ATOM 267 CB LEU A 18 -0.467 4.413 0.880 1.00 0.00 C ATOM 268 CG LEU A 18 -1.267 3.287 0.142 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.740 2.178 1.122 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.523 3.928 -0.471 1.00 0.00 C ATOM 0 H LEU A 18 1.708 5.665 1.700 1.00 0.00 H new ATOM 0 HA LEU A 18 0.166 3.190 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.146 5.001 1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.032 5.093 0.148 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.616 2.837 -0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.291 1.416 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.874 1.723 1.602 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.388 2.616 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.102 3.166 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.131 4.367 0.320 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.228 4.706 -1.175 1.00 0.00 H new ATOM 282 N LYS A 19 2.453 3.657 0.156 1.00 0.00 N ATOM 283 CA LYS A 19 3.451 2.896 -0.661 1.00 0.00 C ATOM 284 C LYS A 19 4.438 2.333 0.360 1.00 0.00 C ATOM 285 O LYS A 19 4.888 1.213 0.230 1.00 0.00 O ATOM 286 CB LYS A 19 4.145 3.854 -1.665 1.00 0.00 C ATOM 287 CG LYS A 19 4.820 5.054 -0.954 1.00 0.00 C ATOM 288 CD LYS A 19 5.431 5.971 -2.027 1.00 0.00 C ATOM 289 CE LYS A 19 6.098 7.175 -1.353 1.00 0.00 C ATOM 290 NZ LYS A 19 6.630 8.096 -2.398 1.00 0.00 N ATOM 0 H LYS A 19 2.472 4.671 0.048 1.00 0.00 H new ATOM 0 HA LYS A 19 3.002 2.101 -1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.894 3.302 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.410 4.224 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.090 5.601 -0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.592 4.704 -0.269 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.163 5.420 -2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.656 6.309 -2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.378 7.698 -0.724 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.906 6.840 -0.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.083 8.914 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.329 7.593 -2.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.849 8.425 -3.001 1.00 0.00 H new ATOM 304 N THR A 20 4.743 3.130 1.357 1.00 0.00 N ATOM 305 CA THR A 20 5.688 2.673 2.415 1.00 0.00 C ATOM 306 C THR A 20 4.980 1.504 3.104 1.00 0.00 C ATOM 307 O THR A 20 5.599 0.478 3.311 1.00 0.00 O ATOM 308 CB THR A 20 5.943 3.830 3.390 1.00 0.00 C ATOM 309 OG1 THR A 20 6.583 4.806 2.582 1.00 0.00 O ATOM 310 CG2 THR A 20 6.991 3.460 4.452 1.00 0.00 C ATOM 0 H THR A 20 4.377 4.074 1.480 1.00 0.00 H new ATOM 0 HA THR A 20 6.657 2.364 2.024 1.00 0.00 H new ATOM 0 HB THR A 20 5.016 4.125 3.883 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.950 5.525 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.143 4.305 5.123 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.641 2.601 5.024 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.933 3.211 3.963 1.00 0.00 H new ATOM 318 N HIS A 21 3.717 1.687 3.438 1.00 0.00 N ATOM 319 CA HIS A 21 2.934 0.593 4.106 1.00 0.00 C ATOM 320 C HIS A 21 3.248 -0.729 3.376 1.00 0.00 C ATOM 321 O HIS A 21 3.709 -1.662 3.995 1.00 0.00 O ATOM 322 CB HIS A 21 1.405 0.930 4.032 1.00 0.00 C ATOM 323 CG HIS A 21 0.567 -0.316 4.311 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.318 -0.823 5.473 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.073 -1.158 3.423 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.407 -1.885 5.342 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.669 -2.129 4.083 1.00 0.00 N ATOM 0 H HIS A 21 3.196 2.549 3.275 1.00 0.00 H new ATOM 0 HA HIS A 21 3.207 0.499 5.157 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.163 1.708 4.756 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.161 1.326 3.046 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.645 -0.442 6.361 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.083 -1.038 2.350 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.752 -2.493 6.165 1.00 0.00 H new ATOM 335 N ILE A 22 3.003 -0.778 2.086 1.00 0.00 N ATOM 336 CA ILE A 22 3.292 -2.035 1.317 1.00 0.00 C ATOM 337 C ILE A 22 4.749 -2.513 1.521 1.00 0.00 C ATOM 338 O ILE A 22 4.991 -3.645 1.882 1.00 0.00 O ATOM 339 CB ILE A 22 3.025 -1.775 -0.198 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.508 -1.468 -0.390 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.425 -3.039 -1.012 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.210 -1.040 -1.844 1.00 0.00 C ATOM 0 H ILE A 22 2.619 -0.010 1.536 1.00 0.00 H new ATOM 0 HA ILE A 22 2.636 -2.823 1.688 1.00 0.00 H new ATOM 0 HB ILE A 22 3.614 -0.928 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.920 -2.351 -0.139 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.204 -0.677 0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.240 -2.863 -2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.483 -3.251 -0.858 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.832 -3.890 -0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.145 -0.832 -1.951 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.781 -0.143 -2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.493 -1.843 -2.525 1.00 0.00 H new ATOM 354 N LYS A 23 5.671 -1.625 1.277 1.00 0.00 N ATOM 355 CA LYS A 23 7.123 -1.922 1.422 1.00 0.00 C ATOM 356 C LYS A 23 7.571 -2.484 2.785 1.00 0.00 C ATOM 357 O LYS A 23 8.518 -3.245 2.833 1.00 0.00 O ATOM 358 CB LYS A 23 7.860 -0.606 1.073 1.00 0.00 C ATOM 359 CG LYS A 23 9.386 -0.805 1.098 1.00 0.00 C ATOM 360 CD LYS A 23 10.115 0.299 0.274 1.00 0.00 C ATOM 361 CE LYS A 23 10.125 1.660 1.002 1.00 0.00 C ATOM 362 NZ LYS A 23 8.767 2.269 1.044 1.00 0.00 N ATOM 0 H LYS A 23 5.470 -0.673 0.972 1.00 0.00 H new ATOM 0 HA LYS A 23 7.373 -2.742 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.551 -0.263 0.086 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.579 0.172 1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.740 -0.786 2.129 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.634 -1.787 0.694 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.141 -0.014 0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.626 0.410 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.496 1.527 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.813 2.338 0.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.835 3.284 0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.157 1.806 0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.359 2.142 1.992 1.00 0.00 H new ATOM 376 N THR A 24 6.898 -2.105 3.839 1.00 0.00 N ATOM 377 CA THR A 24 7.269 -2.601 5.206 1.00 0.00 C ATOM 378 C THR A 24 6.359 -3.730 5.747 1.00 0.00 C ATOM 379 O THR A 24 6.817 -4.545 6.524 1.00 0.00 O ATOM 380 CB THR A 24 7.258 -1.367 6.158 1.00 0.00 C ATOM 381 OG1 THR A 24 7.702 -1.849 7.422 1.00 0.00 O ATOM 382 CG2 THR A 24 5.839 -0.830 6.432 1.00 0.00 C ATOM 0 H THR A 24 6.101 -1.469 3.816 1.00 0.00 H new ATOM 0 HA THR A 24 8.255 -3.061 5.148 1.00 0.00 H new ATOM 0 HB THR A 24 7.862 -0.582 5.702 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.717 -1.111 8.067 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.898 0.029 7.101 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.377 -0.527 5.492 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.238 -1.611 6.897 1.00 0.00 H new ATOM 390 N LYS A 25 5.116 -3.755 5.335 1.00 0.00 N ATOM 391 CA LYS A 25 4.139 -4.800 5.795 1.00 0.00 C ATOM 392 C LYS A 25 3.851 -5.941 4.810 1.00 0.00 C ATOM 393 O LYS A 25 3.299 -6.939 5.234 1.00 0.00 O ATOM 394 CB LYS A 25 2.802 -4.100 6.145 1.00 0.00 C ATOM 395 CG LYS A 25 2.876 -3.546 7.589 1.00 0.00 C ATOM 396 CD LYS A 25 1.568 -2.807 7.921 1.00 0.00 C ATOM 397 CE LYS A 25 1.596 -2.317 9.373 1.00 0.00 C ATOM 398 NZ LYS A 25 0.328 -1.599 9.688 1.00 0.00 N ATOM 0 H LYS A 25 4.724 -3.077 4.681 1.00 0.00 H new ATOM 0 HA LYS A 25 4.614 -5.279 6.651 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.608 -3.290 5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.975 -4.805 6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.035 -4.361 8.295 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.724 -2.869 7.687 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.437 -1.961 7.246 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.717 -3.471 7.769 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.724 -3.162 10.049 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.448 -1.654 9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.352 -1.269 10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.224 -0.783 9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.478 -2.244 9.558 1.00 0.00 H new ATOM 412 N HIS A 26 4.201 -5.803 3.553 1.00 0.00 N ATOM 413 CA HIS A 26 3.921 -6.905 2.578 1.00 0.00 C ATOM 414 C HIS A 26 5.152 -7.437 1.866 1.00 0.00 C ATOM 415 O HIS A 26 5.338 -8.635 1.767 1.00 0.00 O ATOM 416 CB HIS A 26 2.903 -6.384 1.558 1.00 0.00 C ATOM 417 CG HIS A 26 1.592 -6.083 2.293 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.946 -6.929 3.029 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.829 -4.934 2.344 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.122 -6.373 3.501 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.230 -5.134 3.095 1.00 0.00 N ATOM 0 H HIS A 26 4.664 -4.983 3.163 1.00 0.00 H new ATOM 0 HA HIS A 26 3.532 -7.752 3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.280 -5.484 1.071 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.738 -7.124 0.775 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.067 -4.008 1.841 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.833 -6.867 4.147 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.973 -4.470 3.313 1.00 0.00 H new