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 15 SER OG : rot 160:sc= 0.452 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 154:sc= 0.492 (180deg=-0.0485) USER MOD Set 2.1: A 5 CYS SG : rot 146:sc= -0.805 USER MOD Set 2.2: A 8 CYS SG : rot -41:sc= -1.04 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.742 K(o=-4,f=-5.3!) USER MOD Set 2.4: A 26 HIS : no HE2:sc= -1.43 K(o=-4,f=-5.5!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.6) USER MOD Single : A 6 GLN : amide:sc= -0.838 K(o=-0.84,f=-2.6!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 121:sc= 0.783 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.333 K(o=-0.33,f=-2.1!) USER MOD Single : A 20 THR OG1 : rot 106:sc= 1.23 USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0779 (180deg=-0.569) USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.03 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.362 6.116 0.101 1.00 0.00 N ATOM 40 CA TYR A 3 -6.644 5.075 -0.686 1.00 0.00 C ATOM 41 C TYR A 3 -6.653 3.769 0.102 1.00 0.00 C ATOM 42 O TYR A 3 -6.596 3.790 1.315 1.00 0.00 O ATOM 43 CB TYR A 3 -5.216 5.566 -0.907 1.00 0.00 C ATOM 44 CG TYR A 3 -5.239 7.005 -1.461 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.074 7.369 -2.502 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.419 7.965 -0.902 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.086 8.665 -2.969 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.429 9.261 -1.367 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.267 9.620 -2.407 1.00 0.00 C ATOM 50 OH TYR A 3 -5.304 10.913 -2.887 1.00 0.00 O ATOM 0 HA TYR A 3 -7.123 4.899 -1.649 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.662 5.536 0.031 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.698 4.906 -1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.722 6.631 -2.952 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.761 7.696 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.743 8.935 -3.783 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.781 9.999 -0.918 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.669 11.466 -2.386 1.00 0.00 H new ATOM 60 N GLN A 4 -6.711 2.674 -0.610 1.00 0.00 N ATOM 61 CA GLN A 4 -6.730 1.340 0.063 1.00 0.00 C ATOM 62 C GLN A 4 -5.578 0.476 -0.462 1.00 0.00 C ATOM 63 O GLN A 4 -5.057 0.692 -1.537 1.00 0.00 O ATOM 64 CB GLN A 4 -8.122 0.720 -0.230 1.00 0.00 C ATOM 65 CG GLN A 4 -8.562 -0.305 0.853 1.00 0.00 C ATOM 66 CD GLN A 4 -8.029 -1.720 0.594 1.00 0.00 C ATOM 67 OE1 GLN A 4 -8.369 -2.350 -0.388 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.199 -2.255 1.446 1.00 0.00 N ATOM 0 H GLN A 4 -6.746 2.645 -1.629 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.584 1.417 1.140 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.864 1.516 -0.294 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.099 0.228 -1.202 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.215 0.035 1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -9.651 -0.335 0.895 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.909 -1.732 2.273 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.840 -3.196 1.286 1.00 0.00 H new ATOM 77 N CYS A 5 -5.230 -0.486 0.346 1.00 0.00 N ATOM 78 CA CYS A 5 -4.129 -1.444 0.018 1.00 0.00 C ATOM 79 C CYS A 5 -4.647 -2.556 -0.908 1.00 0.00 C ATOM 80 O CYS A 5 -5.839 -2.754 -1.008 1.00 0.00 O ATOM 81 CB CYS A 5 -3.627 -2.021 1.341 1.00 0.00 C ATOM 82 SG CYS A 5 -2.373 -3.316 1.245 1.00 0.00 S ATOM 0 H CYS A 5 -5.675 -0.655 1.248 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.317 -0.942 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.224 -1.202 1.937 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.484 -2.419 1.884 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.561 -3.210 2.255 1.00 0.00 H new ATOM 87 N GLN A 6 -3.746 -3.253 -1.562 1.00 0.00 N ATOM 88 CA GLN A 6 -4.176 -4.354 -2.487 1.00 0.00 C ATOM 89 C GLN A 6 -3.494 -5.673 -2.078 1.00 0.00 C ATOM 90 O GLN A 6 -3.052 -6.459 -2.894 1.00 0.00 O ATOM 91 CB GLN A 6 -3.791 -3.916 -3.929 1.00 0.00 C ATOM 92 CG GLN A 6 -4.495 -4.774 -5.020 1.00 0.00 C ATOM 93 CD GLN A 6 -6.023 -4.564 -5.000 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.717 -4.958 -4.084 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.593 -3.947 -5.998 1.00 0.00 N ATOM 0 H GLN A 6 -2.738 -3.109 -1.497 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.251 -4.529 -2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.055 -2.868 -4.069 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.711 -3.992 -4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.103 -4.510 -6.002 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.269 -5.828 -4.859 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.029 -3.608 -6.777 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.603 -3.803 -5.999 1.00 0.00 H new ATOM 104 N TYR A 7 -3.440 -5.853 -0.786 1.00 0.00 N ATOM 105 CA TYR A 7 -2.825 -7.068 -0.170 1.00 0.00 C ATOM 106 C TYR A 7 -3.717 -7.455 1.014 1.00 0.00 C ATOM 107 O TYR A 7 -4.174 -8.576 1.124 1.00 0.00 O ATOM 108 CB TYR A 7 -1.407 -6.722 0.298 1.00 0.00 C ATOM 109 CG TYR A 7 -0.585 -6.246 -0.910 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.111 -7.143 -1.849 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.320 -4.902 -1.081 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.614 -6.699 -2.935 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.403 -4.465 -2.165 1.00 0.00 C ATOM 114 CZ TYR A 7 0.877 -5.357 -3.101 1.00 0.00 C ATOM 115 OH TYR A 7 1.602 -4.907 -4.184 1.00 0.00 O ATOM 0 H TYR A 7 -3.809 -5.186 -0.109 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.753 -7.898 -0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.441 -5.944 1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.937 -7.594 0.753 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.310 -8.198 -1.731 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.684 -4.188 -0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.979 -7.410 -3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.602 -3.410 -2.284 1.00 0.00 H new ATOM 0 HH TYR A 7 1.688 -3.932 -4.138 1.00 0.00 H new ATOM 125 N CYS A 8 -3.919 -6.475 1.863 1.00 0.00 N ATOM 126 CA CYS A 8 -4.761 -6.640 3.084 1.00 0.00 C ATOM 127 C CYS A 8 -5.916 -5.630 3.017 1.00 0.00 C ATOM 128 O CYS A 8 -6.205 -5.066 1.979 1.00 0.00 O ATOM 129 CB CYS A 8 -3.909 -6.375 4.337 1.00 0.00 C ATOM 130 SG CYS A 8 -3.384 -4.668 4.643 1.00 0.00 S ATOM 0 H CYS A 8 -3.522 -5.542 1.754 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.156 -7.655 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.473 -6.715 5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.015 -6.996 4.274 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.035 -4.113 3.520 1.00 0.00 H new ATOM 135 N GLU A 9 -6.536 -5.436 4.152 1.00 0.00 N ATOM 136 CA GLU A 9 -7.685 -4.484 4.265 1.00 0.00 C ATOM 137 C GLU A 9 -7.256 -3.246 5.072 1.00 0.00 C ATOM 138 O GLU A 9 -7.815 -2.916 6.102 1.00 0.00 O ATOM 139 CB GLU A 9 -8.888 -5.222 4.951 1.00 0.00 C ATOM 140 CG GLU A 9 -8.538 -5.865 6.332 1.00 0.00 C ATOM 141 CD GLU A 9 -7.600 -7.076 6.184 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.997 -7.994 5.482 1.00 0.00 O ATOM 143 OE2 GLU A 9 -6.533 -7.024 6.777 1.00 0.00 O ATOM 0 H GLU A 9 -6.290 -5.906 5.023 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.997 -4.147 3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.704 -4.513 5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.252 -6.001 4.281 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.067 -5.118 6.971 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.456 -6.177 6.830 1.00 0.00 H new ATOM 150 N PHE A 10 -6.257 -2.603 4.524 1.00 0.00 N ATOM 151 CA PHE A 10 -5.661 -1.367 5.123 1.00 0.00 C ATOM 152 C PHE A 10 -6.134 -0.181 4.281 1.00 0.00 C ATOM 153 O PHE A 10 -5.958 -0.194 3.081 1.00 0.00 O ATOM 154 CB PHE A 10 -4.117 -1.484 5.071 1.00 0.00 C ATOM 155 CG PHE A 10 -3.420 -0.173 5.498 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.160 0.081 6.831 1.00 0.00 C ATOM 157 CD2 PHE A 10 -3.044 0.774 4.552 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.538 1.253 7.217 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.422 1.946 4.942 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.169 2.185 6.271 1.00 0.00 C ATOM 0 H PHE A 10 -5.813 -2.895 3.653 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.966 -1.235 6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.793 -2.295 5.723 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.808 -1.746 4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.446 -0.644 7.579 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.239 0.593 3.505 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.341 1.439 8.262 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.134 2.676 4.200 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.682 3.100 6.574 1.00 0.00 H new ATOM 170 N ARG A 11 -6.721 0.793 4.923 1.00 0.00 N ATOM 171 CA ARG A 11 -7.217 2.004 4.203 1.00 0.00 C ATOM 172 C ARG A 11 -6.650 3.223 4.928 1.00 0.00 C ATOM 173 O ARG A 11 -6.750 3.335 6.136 1.00 0.00 O ATOM 174 CB ARG A 11 -8.782 2.051 4.201 1.00 0.00 C ATOM 175 CG ARG A 11 -9.451 1.634 5.540 1.00 0.00 C ATOM 176 CD ARG A 11 -9.476 0.092 5.667 1.00 0.00 C ATOM 177 NE ARG A 11 -10.269 -0.274 6.875 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.228 -1.156 6.774 1.00 0.00 C ATOM 179 NH1 ARG A 11 -10.897 -2.418 6.720 1.00 0.00 N ATOM 180 NH2 ARG A 11 -12.467 -0.753 6.729 1.00 0.00 N ATOM 0 H ARG A 11 -6.881 0.802 5.930 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.894 1.985 3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.100 3.064 3.953 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.150 1.398 3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.905 2.066 6.378 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.467 2.027 5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.917 -0.354 4.776 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.461 -0.297 5.749 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.064 0.161 7.775 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.915 -2.690 6.757 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.621 -3.132 6.641 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.681 0.243 6.773 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.222 -1.434 6.650 1.00 0.00 H new ATOM 194 N SER A 12 -6.063 4.096 4.155 1.00 0.00 N ATOM 195 CA SER A 12 -5.449 5.345 4.705 1.00 0.00 C ATOM 196 C SER A 12 -5.678 6.492 3.730 1.00 0.00 C ATOM 197 O SER A 12 -5.963 6.252 2.575 1.00 0.00 O ATOM 198 CB SER A 12 -3.967 5.000 4.925 1.00 0.00 C ATOM 199 OG SER A 12 -4.035 4.126 6.036 1.00 0.00 O ATOM 0 H SER A 12 -5.980 3.996 3.143 1.00 0.00 H new ATOM 0 HA SER A 12 -5.888 5.678 5.646 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.525 4.519 4.052 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.368 5.886 5.138 1.00 0.00 H new ATOM 0 HG SER A 12 -3.657 3.256 5.791 1.00 0.00 H new ATOM 205 N ALA A 13 -5.546 7.710 4.191 1.00 0.00 N ATOM 206 CA ALA A 13 -5.765 8.878 3.276 1.00 0.00 C ATOM 207 C ALA A 13 -4.432 9.535 2.932 1.00 0.00 C ATOM 208 O ALA A 13 -4.395 10.688 2.556 1.00 0.00 O ATOM 209 CB ALA A 13 -6.687 9.874 3.989 1.00 0.00 C ATOM 0 H ALA A 13 -5.299 7.948 5.151 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.224 8.547 2.344 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.862 10.734 3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.638 9.391 4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.218 10.205 4.915 1.00 0.00 H new ATOM 215 N ASP A 14 -3.385 8.760 3.063 1.00 0.00 N ATOM 216 CA ASP A 14 -2.011 9.255 2.762 1.00 0.00 C ATOM 217 C ASP A 14 -1.469 8.364 1.638 1.00 0.00 C ATOM 218 O ASP A 14 -1.944 7.266 1.430 1.00 0.00 O ATOM 219 CB ASP A 14 -1.145 9.126 4.034 1.00 0.00 C ATOM 220 CG ASP A 14 0.113 10.010 3.943 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.950 9.697 3.117 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.174 10.957 4.706 1.00 0.00 O ATOM 0 H ASP A 14 -3.427 7.789 3.371 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.003 10.301 2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.731 9.412 4.907 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.852 8.085 4.174 1.00 0.00 H new ATOM 227 N SER A 15 -0.484 8.877 0.957 1.00 0.00 N ATOM 228 CA SER A 15 0.158 8.139 -0.166 1.00 0.00 C ATOM 229 C SER A 15 1.559 7.767 0.308 1.00 0.00 C ATOM 230 O SER A 15 1.922 6.614 0.251 1.00 0.00 O ATOM 231 CB SER A 15 0.174 9.075 -1.387 1.00 0.00 C ATOM 232 OG SER A 15 0.984 8.412 -2.352 1.00 0.00 O ATOM 0 H SER A 15 -0.087 9.799 1.136 1.00 0.00 H new ATOM 0 HA SER A 15 -0.369 7.229 -0.453 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.833 9.244 -1.767 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.586 10.051 -1.130 1.00 0.00 H new ATOM 0 HG SER A 15 0.789 8.769 -3.244 1.00 0.00 H new ATOM 238 N SER A 16 2.307 8.741 0.757 1.00 0.00 N ATOM 239 CA SER A 16 3.694 8.481 1.258 1.00 0.00 C ATOM 240 C SER A 16 3.697 7.362 2.327 1.00 0.00 C ATOM 241 O SER A 16 4.594 6.542 2.360 1.00 0.00 O ATOM 242 CB SER A 16 4.256 9.773 1.872 1.00 0.00 C ATOM 243 OG SER A 16 4.275 10.717 0.811 1.00 0.00 O ATOM 0 H SER A 16 2.014 9.717 0.799 1.00 0.00 H new ATOM 0 HA SER A 16 4.313 8.158 0.421 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.632 10.120 2.696 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.256 9.614 2.275 1.00 0.00 H new ATOM 0 HG SER A 16 4.625 11.571 1.140 1.00 0.00 H new ATOM 249 N ASN A 17 2.680 7.362 3.156 1.00 0.00 N ATOM 250 CA ASN A 17 2.548 6.346 4.250 1.00 0.00 C ATOM 251 C ASN A 17 1.743 5.101 3.829 1.00 0.00 C ATOM 252 O ASN A 17 1.468 4.241 4.645 1.00 0.00 O ATOM 253 CB ASN A 17 1.868 7.031 5.457 1.00 0.00 C ATOM 254 CG ASN A 17 2.695 8.231 5.941 1.00 0.00 C ATOM 255 OD1 ASN A 17 2.999 9.146 5.200 1.00 0.00 O ATOM 256 ND2 ASN A 17 3.079 8.268 7.188 1.00 0.00 N ATOM 0 H ASN A 17 1.918 8.039 3.119 1.00 0.00 H new ATOM 0 HA ASN A 17 3.546 5.988 4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.868 7.362 5.177 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.750 6.314 6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.627 9.058 7.530 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.831 7.507 7.821 1.00 0.00 H new ATOM 263 N LEU A 18 1.398 5.042 2.566 1.00 0.00 N ATOM 264 CA LEU A 18 0.620 3.888 2.011 1.00 0.00 C ATOM 265 C LEU A 18 1.621 3.073 1.188 1.00 0.00 C ATOM 266 O LEU A 18 1.676 1.866 1.278 1.00 0.00 O ATOM 267 CB LEU A 18 -0.522 4.414 1.126 1.00 0.00 C ATOM 268 CG LEU A 18 -1.252 3.233 0.407 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.806 2.202 1.432 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.441 3.809 -0.378 1.00 0.00 C ATOM 0 H LEU A 18 1.628 5.761 1.880 1.00 0.00 H new ATOM 0 HA LEU A 18 0.167 3.278 2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.234 4.971 1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.125 5.108 0.385 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.539 2.730 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.308 1.394 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.983 1.794 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.516 2.695 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.966 3.001 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.124 4.308 0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.078 4.527 -1.113 1.00 0.00 H new ATOM 282 N LYS A 19 2.399 3.759 0.391 1.00 0.00 N ATOM 283 CA LYS A 19 3.411 3.046 -0.438 1.00 0.00 C ATOM 284 C LYS A 19 4.386 2.408 0.550 1.00 0.00 C ATOM 285 O LYS A 19 4.840 1.306 0.325 1.00 0.00 O ATOM 286 CB LYS A 19 4.097 4.073 -1.359 1.00 0.00 C ATOM 287 CG LYS A 19 3.067 4.498 -2.429 1.00 0.00 C ATOM 288 CD LYS A 19 3.723 5.408 -3.482 1.00 0.00 C ATOM 289 CE LYS A 19 2.760 5.562 -4.678 1.00 0.00 C ATOM 290 NZ LYS A 19 1.504 6.262 -4.282 1.00 0.00 N ATOM 0 H LYS A 19 2.377 4.773 0.280 1.00 0.00 H new ATOM 0 HA LYS A 19 2.983 2.275 -1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.433 4.937 -0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.980 3.638 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.652 3.614 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.237 5.022 -1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.947 6.383 -3.050 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.670 4.981 -3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.253 6.120 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.518 4.578 -5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.093 6.735 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.825 5.570 -3.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.717 6.970 -3.551 1.00 0.00 H new ATOM 304 N THR A 20 4.679 3.115 1.619 1.00 0.00 N ATOM 305 CA THR A 20 5.612 2.566 2.649 1.00 0.00 C ATOM 306 C THR A 20 4.884 1.365 3.253 1.00 0.00 C ATOM 307 O THR A 20 5.495 0.327 3.394 1.00 0.00 O ATOM 308 CB THR A 20 5.889 3.644 3.723 1.00 0.00 C ATOM 309 OG1 THR A 20 6.523 4.710 3.030 1.00 0.00 O ATOM 310 CG2 THR A 20 6.953 3.158 4.727 1.00 0.00 C ATOM 0 H THR A 20 4.312 4.045 1.819 1.00 0.00 H new ATOM 0 HA THR A 20 6.575 2.275 2.231 1.00 0.00 H new ATOM 0 HB THR A 20 4.962 3.898 4.237 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.890 5.449 2.917 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.131 3.933 5.472 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.600 2.253 5.222 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.882 2.944 4.198 1.00 0.00 H new ATOM 318 N HIS A 21 3.623 1.535 3.590 1.00 0.00 N ATOM 319 CA HIS A 21 2.829 0.404 4.180 1.00 0.00 C ATOM 320 C HIS A 21 3.092 -0.842 3.303 1.00 0.00 C ATOM 321 O HIS A 21 3.528 -1.861 3.789 1.00 0.00 O ATOM 322 CB HIS A 21 1.304 0.775 4.185 1.00 0.00 C ATOM 323 CG HIS A 21 0.479 -0.489 4.439 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.274 -1.038 5.590 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.181 -1.308 3.540 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.444 -2.109 5.440 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.743 -2.309 4.183 1.00 0.00 N ATOM 0 H HIS A 21 3.109 2.409 3.482 1.00 0.00 H new ATOM 0 HA HIS A 21 3.123 0.207 5.211 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.101 1.517 4.957 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.023 1.221 3.231 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.623 -0.684 6.481 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.228 -1.150 2.473 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.755 -2.752 6.250 1.00 0.00 H new ATOM 335 N ILE A 22 2.829 -0.724 2.031 1.00 0.00 N ATOM 336 CA ILE A 22 3.046 -1.854 1.077 1.00 0.00 C ATOM 337 C ILE A 22 4.503 -2.387 1.088 1.00 0.00 C ATOM 338 O ILE A 22 4.724 -3.574 0.955 1.00 0.00 O ATOM 339 CB ILE A 22 2.645 -1.343 -0.339 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.117 -1.008 -0.329 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.977 -2.415 -1.413 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.661 -0.405 -1.672 1.00 0.00 C ATOM 0 H ILE A 22 2.465 0.126 1.601 1.00 0.00 H new ATOM 0 HA ILE A 22 2.431 -2.702 1.379 1.00 0.00 H new ATOM 0 HB ILE A 22 3.210 -0.445 -0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.546 -1.914 -0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.903 -0.306 0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.691 -2.044 -2.397 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.047 -2.624 -1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.426 -3.330 -1.196 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.406 -0.185 -1.629 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.214 0.515 -1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.852 -1.118 -2.474 1.00 0.00 H new ATOM 354 N LYS A 23 5.444 -1.493 1.252 1.00 0.00 N ATOM 355 CA LYS A 23 6.895 -1.868 1.271 1.00 0.00 C ATOM 356 C LYS A 23 7.424 -2.156 2.695 1.00 0.00 C ATOM 357 O LYS A 23 8.598 -2.411 2.871 1.00 0.00 O ATOM 358 CB LYS A 23 7.657 -0.688 0.614 1.00 0.00 C ATOM 359 CG LYS A 23 9.076 -1.086 0.155 1.00 0.00 C ATOM 360 CD LYS A 23 9.750 0.167 -0.457 1.00 0.00 C ATOM 361 CE LYS A 23 11.082 -0.217 -1.124 1.00 0.00 C ATOM 362 NZ LYS A 23 10.839 -1.151 -2.262 1.00 0.00 N ATOM 0 H LYS A 23 5.266 -0.496 1.376 1.00 0.00 H new ATOM 0 HA LYS A 23 7.047 -2.799 0.724 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.090 -0.325 -0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.726 0.137 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.658 -1.459 0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.027 -1.890 -0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.086 0.624 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.926 0.911 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.589 0.679 -1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.741 -0.686 -0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.644 -1.114 -2.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.732 -2.120 -1.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.971 -0.871 -2.762 1.00 0.00 H new ATOM 376 N THR A 24 6.548 -2.110 3.667 1.00 0.00 N ATOM 377 CA THR A 24 6.942 -2.376 5.095 1.00 0.00 C ATOM 378 C THR A 24 6.184 -3.572 5.709 1.00 0.00 C ATOM 379 O THR A 24 6.743 -4.347 6.460 1.00 0.00 O ATOM 380 CB THR A 24 6.661 -1.098 5.918 1.00 0.00 C ATOM 381 OG1 THR A 24 7.418 -0.077 5.278 1.00 0.00 O ATOM 382 CG2 THR A 24 7.285 -1.164 7.323 1.00 0.00 C ATOM 0 H THR A 24 5.559 -1.896 3.534 1.00 0.00 H new ATOM 0 HA THR A 24 8.001 -2.635 5.116 1.00 0.00 H new ATOM 0 HB THR A 24 5.583 -0.951 5.985 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.926 0.255 4.498 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.061 -0.245 7.864 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.871 -2.014 7.865 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.365 -1.280 7.236 1.00 0.00 H new ATOM 390 N LYS A 25 4.934 -3.667 5.351 1.00 0.00 N ATOM 391 CA LYS A 25 3.994 -4.731 5.814 1.00 0.00 C ATOM 392 C LYS A 25 3.950 -5.886 4.814 1.00 0.00 C ATOM 393 O LYS A 25 3.828 -7.029 5.211 1.00 0.00 O ATOM 394 CB LYS A 25 2.585 -4.116 5.955 1.00 0.00 C ATOM 395 CG LYS A 25 2.572 -3.023 7.066 1.00 0.00 C ATOM 396 CD LYS A 25 2.811 -3.612 8.484 1.00 0.00 C ATOM 397 CE LYS A 25 1.658 -4.563 8.881 1.00 0.00 C ATOM 398 NZ LYS A 25 1.874 -5.081 10.263 1.00 0.00 N ATOM 0 H LYS A 25 4.498 -3.003 4.712 1.00 0.00 H new ATOM 0 HA LYS A 25 4.337 -5.121 6.772 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.276 -3.680 5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.864 -4.897 6.197 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.341 -2.281 6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.614 -2.504 7.049 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.758 -4.152 8.504 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.889 -2.804 9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.706 -4.035 8.827 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.603 -5.394 8.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.094 -5.719 10.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.774 -5.601 10.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.905 -4.285 10.931 1.00 0.00 H new ATOM 412 N HIS A 26 4.050 -5.554 3.553 1.00 0.00 N ATOM 413 CA HIS A 26 4.014 -6.622 2.500 1.00 0.00 C ATOM 414 C HIS A 26 5.386 -6.776 1.837 1.00 0.00 C ATOM 415 O HIS A 26 5.558 -6.589 0.648 1.00 0.00 O ATOM 416 CB HIS A 26 2.936 -6.231 1.477 1.00 0.00 C ATOM 417 CG HIS A 26 1.602 -6.074 2.202 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.959 -7.021 2.806 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.811 -4.958 2.373 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.137 -6.554 3.313 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.264 -5.276 3.062 1.00 0.00 N ATOM 0 H HIS A 26 4.154 -4.601 3.205 1.00 0.00 H new ATOM 0 HA HIS A 26 3.770 -7.588 2.943 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.207 -5.299 0.981 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.857 -6.994 0.702 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.269 -7.990 2.873 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.039 -3.971 1.998 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.852 -7.142 3.870 1.00 0.00 H new