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 19 LYS NZ :NH3+ 148:sc= -0.161 (180deg=-1.24!) USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0.101 USER MOD Set 2.1: A 5 CYS SG : rot 134:sc= 0.906 USER MOD Set 2.2: A 8 CYS SG : rot -36:sc= -1.02 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -0.146 K(o=-0.87,f=-2.3) USER MOD Set 2.4: A 26 HIS : no HD1:sc= -0.613 K(o=-0.87,f=-2.4) USER MOD Set 3.1: A 6 GLN :FLIP amide:sc= 0.0924 F(o=-0.51,f=0.22) USER MOD Set 3.2: A 7 TYR OH : rot 81:sc= 0.132 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -1.57 F(o=-3.5!,f=-1.6) USER MOD Single : A 12 SER OG : rot -160:sc= -1.27! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0621 USER MOD Single : A 17 ASN : amide:sc= -0.268 K(o=-0.27,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= -0.077 (180deg=-0.472) USER MOD Single : A 24 THR OG1 : rot 88:sc= 0.649 USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.0941 (180deg=-0.56) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.352 5.341 -0.292 1.00 0.00 N ATOM 40 CA TYR A 3 -6.573 4.371 -1.115 1.00 0.00 C ATOM 41 C TYR A 3 -6.607 3.064 -0.328 1.00 0.00 C ATOM 42 O TYR A 3 -6.434 3.091 0.876 1.00 0.00 O ATOM 43 CB TYR A 3 -5.130 4.852 -1.251 1.00 0.00 C ATOM 44 CG TYR A 3 -5.075 6.316 -1.714 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.691 6.728 -2.880 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.394 7.246 -0.949 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.622 8.050 -3.271 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.329 8.565 -1.340 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.944 8.975 -2.505 1.00 0.00 C ATOM 50 OH TYR A 3 -4.878 10.295 -2.901 1.00 0.00 O ATOM 0 HA TYR A 3 -6.984 4.259 -2.118 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.618 4.751 -0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.599 4.222 -1.965 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.228 6.014 -3.487 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.908 6.935 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.104 8.363 -4.186 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.795 9.281 -0.733 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.363 10.808 -2.244 1.00 0.00 H new ATOM 60 N GLN A 4 -6.815 1.973 -1.020 1.00 0.00 N ATOM 61 CA GLN A 4 -6.864 0.648 -0.337 1.00 0.00 C ATOM 62 C GLN A 4 -5.601 -0.122 -0.703 1.00 0.00 C ATOM 63 O GLN A 4 -5.253 -0.271 -1.857 1.00 0.00 O ATOM 64 CB GLN A 4 -8.102 -0.128 -0.803 1.00 0.00 C ATOM 65 CG GLN A 4 -8.169 -1.508 -0.091 1.00 0.00 C ATOM 66 CD GLN A 4 -8.368 -1.350 1.424 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.519 -1.902 2.244 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -9.301 -0.719 1.879 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.953 1.944 -2.030 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.923 0.781 0.743 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.003 0.446 -0.586 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.067 -0.269 -1.883 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.988 -2.094 -0.508 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.250 -2.063 -0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.975 -0.281 1.251 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.411 -0.628 2.889 1.00 0.00 H new ATOM 77 N CYS A 5 -4.973 -0.575 0.346 1.00 0.00 N ATOM 78 CA CYS A 5 -3.711 -1.356 0.282 1.00 0.00 C ATOM 79 C CYS A 5 -3.497 -2.257 -0.940 1.00 0.00 C ATOM 80 O CYS A 5 -2.539 -2.036 -1.652 1.00 0.00 O ATOM 81 CB CYS A 5 -3.633 -2.185 1.557 1.00 0.00 C ATOM 82 SG CYS A 5 -2.165 -3.226 1.680 1.00 0.00 S ATOM 0 H CYS A 5 -5.307 -0.424 1.298 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.912 -0.621 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.660 -1.513 2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.518 -2.818 1.619 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.644 -3.103 2.865 1.00 0.00 H new ATOM 87 N GLN A 6 -4.384 -3.214 -1.117 1.00 0.00 N ATOM 88 CA GLN A 6 -4.369 -4.220 -2.251 1.00 0.00 C ATOM 89 C GLN A 6 -4.184 -5.626 -1.662 1.00 0.00 C ATOM 90 O GLN A 6 -4.735 -6.596 -2.149 1.00 0.00 O ATOM 91 CB GLN A 6 -3.185 -4.005 -3.258 1.00 0.00 C ATOM 92 CG GLN A 6 -3.223 -5.033 -4.415 1.00 0.00 C ATOM 93 CD GLN A 6 -1.931 -4.907 -5.233 1.00 0.00 C ATOM 94 OE1 GLN A 6 -1.150 -5.947 -5.354 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 -1.618 -3.861 -5.767 1.00 0.00 N flip ATOM 0 H GLN A 6 -5.170 -3.349 -0.481 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.311 -4.095 -2.784 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.234 -2.996 -3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.236 -4.089 -2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.321 -6.044 -4.019 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.091 -4.854 -5.050 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.221 -3.043 -5.679 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.753 -3.801 -6.303 1.00 0.00 H new ATOM 104 N TYR A 7 -3.404 -5.663 -0.616 1.00 0.00 N ATOM 105 CA TYR A 7 -3.083 -6.937 0.101 1.00 0.00 C ATOM 106 C TYR A 7 -3.993 -7.190 1.308 1.00 0.00 C ATOM 107 O TYR A 7 -4.615 -8.233 1.377 1.00 0.00 O ATOM 108 CB TYR A 7 -1.611 -6.845 0.538 1.00 0.00 C ATOM 109 CG TYR A 7 -0.740 -6.592 -0.706 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.415 -7.626 -1.563 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.280 -5.319 -0.990 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.353 -7.390 -2.684 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.486 -5.085 -2.112 1.00 0.00 C ATOM 114 CZ TYR A 7 0.807 -6.117 -2.966 1.00 0.00 C ATOM 115 OH TYR A 7 1.575 -5.879 -4.085 1.00 0.00 O ATOM 0 H TYR A 7 -2.961 -4.837 -0.214 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.251 -7.780 -0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.481 -6.039 1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.305 -7.767 1.032 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.765 -8.626 -1.354 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.523 -4.502 -0.327 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.601 -8.207 -3.346 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.837 -4.086 -2.323 1.00 0.00 H new ATOM 0 HH TYR A 7 0.994 -5.802 -4.870 1.00 0.00 H new ATOM 125 N CYS A 8 -4.053 -6.246 2.216 1.00 0.00 N ATOM 126 CA CYS A 8 -4.919 -6.415 3.428 1.00 0.00 C ATOM 127 C CYS A 8 -6.081 -5.415 3.416 1.00 0.00 C ATOM 128 O CYS A 8 -6.362 -4.801 2.404 1.00 0.00 O ATOM 129 CB CYS A 8 -4.049 -6.217 4.691 1.00 0.00 C ATOM 130 SG CYS A 8 -3.382 -4.565 5.000 1.00 0.00 S ATOM 0 H CYS A 8 -3.540 -5.365 2.171 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.348 -7.417 3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.644 -6.506 5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.211 -6.912 4.634 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.063 -4.007 3.870 1.00 0.00 H new ATOM 135 N GLU A 9 -6.716 -5.287 4.555 1.00 0.00 N ATOM 136 CA GLU A 9 -7.878 -4.358 4.707 1.00 0.00 C ATOM 137 C GLU A 9 -7.417 -3.057 5.377 1.00 0.00 C ATOM 138 O GLU A 9 -7.997 -2.585 6.339 1.00 0.00 O ATOM 139 CB GLU A 9 -8.977 -5.051 5.571 1.00 0.00 C ATOM 140 CG GLU A 9 -9.464 -6.380 4.914 1.00 0.00 C ATOM 141 CD GLU A 9 -8.421 -7.528 4.977 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.615 -7.539 5.894 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.496 -8.356 4.083 1.00 0.00 O ATOM 0 H GLU A 9 -6.472 -5.798 5.403 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.290 -4.118 3.727 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.583 -5.258 6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.822 -4.375 5.698 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.379 -6.705 5.409 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.717 -6.188 3.871 1.00 0.00 H new ATOM 150 N PHE A 10 -6.371 -2.517 4.805 1.00 0.00 N ATOM 151 CA PHE A 10 -5.765 -1.246 5.304 1.00 0.00 C ATOM 152 C PHE A 10 -6.104 -0.143 4.294 1.00 0.00 C ATOM 153 O PHE A 10 -5.672 -0.168 3.159 1.00 0.00 O ATOM 154 CB PHE A 10 -4.229 -1.439 5.424 1.00 0.00 C ATOM 155 CG PHE A 10 -3.545 -0.137 5.897 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.717 0.326 7.195 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.756 0.598 5.025 1.00 0.00 C ATOM 158 CE1 PHE A 10 -3.112 1.498 7.609 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.156 1.773 5.447 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.335 2.220 6.731 1.00 0.00 C ATOM 0 H PHE A 10 -5.900 -2.915 3.992 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.153 -0.972 6.285 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.013 -2.244 6.127 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.820 -1.740 4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.329 -0.234 7.887 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.609 0.253 4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.249 1.848 8.622 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.544 2.340 4.761 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.867 3.138 7.053 1.00 0.00 H new ATOM 170 N ARG A 11 -6.885 0.795 4.758 1.00 0.00 N ATOM 171 CA ARG A 11 -7.321 1.951 3.919 1.00 0.00 C ATOM 172 C ARG A 11 -6.724 3.182 4.584 1.00 0.00 C ATOM 173 O ARG A 11 -6.884 3.400 5.769 1.00 0.00 O ATOM 174 CB ARG A 11 -8.887 2.042 3.859 1.00 0.00 C ATOM 175 CG ARG A 11 -9.650 1.892 5.200 1.00 0.00 C ATOM 176 CD ARG A 11 -9.577 0.447 5.741 1.00 0.00 C ATOM 177 NE ARG A 11 -10.713 0.251 6.690 1.00 0.00 N ATOM 178 CZ ARG A 11 -10.493 0.050 7.962 1.00 0.00 C ATOM 179 NH1 ARG A 11 -9.700 -0.918 8.344 1.00 0.00 N ATOM 180 NH2 ARG A 11 -11.085 0.843 8.810 1.00 0.00 N ATOM 0 H ARG A 11 -7.249 0.809 5.711 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.985 1.851 2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.154 3.004 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.246 1.272 3.177 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.230 2.578 5.936 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.693 2.175 5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.637 -0.270 4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.626 0.277 6.245 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.671 0.274 6.341 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.253 -1.516 7.649 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.528 -1.075 9.337 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.694 1.588 8.472 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.939 0.719 9.812 1.00 0.00 H new ATOM 194 N SER A 12 -6.041 3.949 3.776 1.00 0.00 N ATOM 195 CA SER A 12 -5.374 5.199 4.268 1.00 0.00 C ATOM 196 C SER A 12 -5.701 6.335 3.299 1.00 0.00 C ATOM 197 O SER A 12 -6.140 6.072 2.199 1.00 0.00 O ATOM 198 CB SER A 12 -3.861 4.859 4.339 1.00 0.00 C ATOM 199 OG SER A 12 -3.843 3.584 4.940 1.00 0.00 O ATOM 0 H SER A 12 -5.913 3.763 2.781 1.00 0.00 H new ATOM 0 HA SER A 12 -5.713 5.530 5.250 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.405 4.843 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.312 5.591 4.931 1.00 0.00 H new ATOM 0 HG SER A 12 -2.955 3.413 5.318 1.00 0.00 H new ATOM 205 N ALA A 13 -5.492 7.557 3.714 1.00 0.00 N ATOM 206 CA ALA A 13 -5.791 8.719 2.816 1.00 0.00 C ATOM 207 C ALA A 13 -4.615 9.704 2.801 1.00 0.00 C ATOM 208 O ALA A 13 -4.801 10.902 2.924 1.00 0.00 O ATOM 209 CB ALA A 13 -7.079 9.391 3.328 1.00 0.00 C ATOM 0 H ALA A 13 -5.128 7.804 4.634 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.936 8.382 1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.322 10.242 2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.899 8.673 3.303 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.928 9.734 4.352 1.00 0.00 H new ATOM 215 N ASP A 14 -3.434 9.158 2.643 1.00 0.00 N ATOM 216 CA ASP A 14 -2.198 10.003 2.606 1.00 0.00 C ATOM 217 C ASP A 14 -1.458 9.763 1.285 1.00 0.00 C ATOM 218 O ASP A 14 -1.419 10.639 0.444 1.00 0.00 O ATOM 219 CB ASP A 14 -1.286 9.621 3.809 1.00 0.00 C ATOM 220 CG ASP A 14 0.020 10.455 3.866 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.185 11.366 3.070 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.801 10.119 4.740 1.00 0.00 O ATOM 0 H ASP A 14 -3.272 8.157 2.537 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.463 11.058 2.676 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.840 9.760 4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.033 8.563 3.745 1.00 0.00 H new ATOM 227 N SER A 15 -0.913 8.570 1.196 1.00 0.00 N ATOM 228 CA SER A 15 -0.121 8.027 0.037 1.00 0.00 C ATOM 229 C SER A 15 1.309 7.795 0.537 1.00 0.00 C ATOM 230 O SER A 15 1.795 6.684 0.488 1.00 0.00 O ATOM 231 CB SER A 15 -0.054 9.014 -1.171 1.00 0.00 C ATOM 232 OG SER A 15 0.703 8.319 -2.153 1.00 0.00 O ATOM 0 H SER A 15 -0.996 7.891 1.953 1.00 0.00 H new ATOM 0 HA SER A 15 -0.608 7.116 -0.312 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.050 9.261 -1.538 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.424 9.953 -0.891 1.00 0.00 H new ATOM 0 HG SER A 15 0.791 8.877 -2.954 1.00 0.00 H new ATOM 238 N SER A 16 1.935 8.848 1.012 1.00 0.00 N ATOM 239 CA SER A 16 3.340 8.745 1.529 1.00 0.00 C ATOM 240 C SER A 16 3.457 7.778 2.723 1.00 0.00 C ATOM 241 O SER A 16 4.546 7.423 3.132 1.00 0.00 O ATOM 242 CB SER A 16 3.821 10.148 1.949 1.00 0.00 C ATOM 243 OG SER A 16 2.900 10.569 2.943 1.00 0.00 O ATOM 0 H SER A 16 1.529 9.782 1.064 1.00 0.00 H new ATOM 0 HA SER A 16 3.964 8.345 0.729 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.838 10.116 2.341 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.828 10.833 1.101 1.00 0.00 H new ATOM 0 HG SER A 16 3.147 11.462 3.261 1.00 0.00 H new ATOM 249 N ASN A 17 2.319 7.385 3.237 1.00 0.00 N ATOM 250 CA ASN A 17 2.263 6.446 4.395 1.00 0.00 C ATOM 251 C ASN A 17 1.913 5.068 3.821 1.00 0.00 C ATOM 252 O ASN A 17 2.559 4.082 4.120 1.00 0.00 O ATOM 253 CB ASN A 17 1.172 6.934 5.374 1.00 0.00 C ATOM 254 CG ASN A 17 1.063 6.006 6.594 1.00 0.00 C ATOM 255 OD1 ASN A 17 0.768 4.832 6.481 1.00 0.00 O ATOM 256 ND2 ASN A 17 1.289 6.498 7.781 1.00 0.00 N ATOM 0 H ASN A 17 1.406 7.684 2.893 1.00 0.00 H new ATOM 0 HA ASN A 17 3.206 6.397 4.939 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.403 7.947 5.704 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.212 6.977 4.860 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.218 5.899 8.603 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.537 7.482 7.887 1.00 0.00 H new ATOM 263 N LEU A 18 0.893 5.034 3.000 1.00 0.00 N ATOM 264 CA LEU A 18 0.456 3.748 2.377 1.00 0.00 C ATOM 265 C LEU A 18 1.592 3.052 1.603 1.00 0.00 C ATOM 266 O LEU A 18 1.752 1.852 1.698 1.00 0.00 O ATOM 267 CB LEU A 18 -0.738 4.041 1.435 1.00 0.00 C ATOM 268 CG LEU A 18 -1.279 2.716 0.801 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.740 1.727 1.900 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.489 3.048 -0.089 1.00 0.00 C ATOM 0 H LEU A 18 0.341 5.849 2.733 1.00 0.00 H new ATOM 0 HA LEU A 18 0.160 3.063 3.171 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.534 4.536 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.427 4.727 0.647 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.479 2.257 0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.112 0.814 1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.898 1.487 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.535 2.183 2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.874 2.132 -0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.268 3.512 0.515 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.183 3.736 -0.877 1.00 0.00 H new ATOM 282 N LYS A 19 2.361 3.802 0.849 1.00 0.00 N ATOM 283 CA LYS A 19 3.477 3.164 0.083 1.00 0.00 C ATOM 284 C LYS A 19 4.428 2.467 1.065 1.00 0.00 C ATOM 285 O LYS A 19 4.820 1.345 0.820 1.00 0.00 O ATOM 286 CB LYS A 19 4.237 4.259 -0.740 1.00 0.00 C ATOM 287 CG LYS A 19 5.008 5.216 0.201 1.00 0.00 C ATOM 288 CD LYS A 19 5.792 6.296 -0.568 1.00 0.00 C ATOM 289 CE LYS A 19 6.683 7.013 0.466 1.00 0.00 C ATOM 290 NZ LYS A 19 7.682 6.048 1.018 1.00 0.00 N ATOM 0 H LYS A 19 2.267 4.811 0.732 1.00 0.00 H new ATOM 0 HA LYS A 19 3.080 2.422 -0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.932 3.783 -1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.527 4.827 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.304 5.697 0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.699 4.638 0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.397 5.848 -1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.112 7.000 -1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.194 7.855 -0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.070 7.419 1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.560 6.553 1.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.298 5.604 1.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.883 5.314 0.310 1.00 0.00 H new ATOM 304 N THR A 20 4.768 3.136 2.141 1.00 0.00 N ATOM 305 CA THR A 20 5.688 2.535 3.155 1.00 0.00 C ATOM 306 C THR A 20 5.029 1.250 3.632 1.00 0.00 C ATOM 307 O THR A 20 5.670 0.219 3.635 1.00 0.00 O ATOM 308 CB THR A 20 5.878 3.537 4.325 1.00 0.00 C ATOM 309 OG1 THR A 20 6.470 4.688 3.730 1.00 0.00 O ATOM 310 CG2 THR A 20 6.918 3.012 5.334 1.00 0.00 C ATOM 0 H THR A 20 4.445 4.078 2.360 1.00 0.00 H new ATOM 0 HA THR A 20 6.673 2.320 2.741 1.00 0.00 H new ATOM 0 HB THR A 20 4.929 3.712 4.832 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.619 5.371 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.034 3.731 6.145 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.581 2.058 5.740 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.875 2.874 4.831 1.00 0.00 H new ATOM 318 N HIS A 21 3.784 1.362 4.023 1.00 0.00 N ATOM 319 CA HIS A 21 3.020 0.174 4.504 1.00 0.00 C ATOM 320 C HIS A 21 3.202 -1.020 3.534 1.00 0.00 C ATOM 321 O HIS A 21 3.643 -2.068 3.953 1.00 0.00 O ATOM 322 CB HIS A 21 1.533 0.585 4.618 1.00 0.00 C ATOM 323 CG HIS A 21 0.677 -0.645 4.921 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.391 -1.122 6.090 1.00 0.00 N ATOM 325 CD2 HIS A 21 0.050 -1.495 4.036 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.346 -2.176 5.959 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.579 -2.439 4.698 1.00 0.00 N ATOM 0 H HIS A 21 3.260 2.237 4.029 1.00 0.00 H new ATOM 0 HA HIS A 21 3.389 -0.150 5.477 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.411 1.327 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.202 1.049 3.689 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.700 -0.727 6.978 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.072 -1.399 2.960 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.721 -2.764 6.784 1.00 0.00 H new ATOM 335 N ILE A 22 2.883 -0.853 2.273 1.00 0.00 N ATOM 336 CA ILE A 22 3.044 -1.992 1.303 1.00 0.00 C ATOM 337 C ILE A 22 4.514 -2.428 1.094 1.00 0.00 C ATOM 338 O ILE A 22 4.767 -3.563 0.743 1.00 0.00 O ATOM 339 CB ILE A 22 2.396 -1.567 -0.057 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.891 -1.215 0.197 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.504 -2.737 -1.056 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.237 -0.619 -1.067 1.00 0.00 C ATOM 0 H ILE A 22 2.521 0.012 1.872 1.00 0.00 H new ATOM 0 HA ILE A 22 2.543 -2.864 1.723 1.00 0.00 H new ATOM 0 HB ILE A 22 2.910 -0.699 -0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.351 -2.112 0.501 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.815 -0.503 1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.054 -2.447 -2.006 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.554 -2.986 -1.213 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.981 -3.606 -0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.807 -0.385 -0.860 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.763 0.291 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.292 -1.342 -1.881 1.00 0.00 H new ATOM 354 N LYS A 23 5.434 -1.526 1.319 1.00 0.00 N ATOM 355 CA LYS A 23 6.889 -1.842 1.138 1.00 0.00 C ATOM 356 C LYS A 23 7.558 -2.366 2.415 1.00 0.00 C ATOM 357 O LYS A 23 8.700 -2.781 2.381 1.00 0.00 O ATOM 358 CB LYS A 23 7.607 -0.561 0.677 1.00 0.00 C ATOM 359 CG LYS A 23 7.106 -0.096 -0.708 1.00 0.00 C ATOM 360 CD LYS A 23 7.672 1.323 -0.972 1.00 0.00 C ATOM 361 CE LYS A 23 7.323 1.793 -2.394 1.00 0.00 C ATOM 362 NZ LYS A 23 7.951 0.890 -3.401 1.00 0.00 N ATOM 0 H LYS A 23 5.240 -0.572 1.624 1.00 0.00 H new ATOM 0 HA LYS A 23 6.965 -2.637 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.445 0.231 1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.681 -0.740 0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.435 -0.788 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.016 -0.082 -0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.265 2.023 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.754 1.318 -0.841 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.241 1.802 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.671 2.815 -2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.975 1.365 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.921 0.660 -3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.395 0.014 -3.476 1.00 0.00 H new ATOM 376 N THR A 24 6.829 -2.332 3.498 1.00 0.00 N ATOM 377 CA THR A 24 7.359 -2.815 4.819 1.00 0.00 C ATOM 378 C THR A 24 6.589 -4.050 5.322 1.00 0.00 C ATOM 379 O THR A 24 7.172 -4.949 5.900 1.00 0.00 O ATOM 380 CB THR A 24 7.234 -1.663 5.822 1.00 0.00 C ATOM 381 OG1 THR A 24 7.942 -0.602 5.197 1.00 0.00 O ATOM 382 CG2 THR A 24 8.035 -1.932 7.106 1.00 0.00 C ATOM 0 H THR A 24 5.870 -1.985 3.529 1.00 0.00 H new ATOM 0 HA THR A 24 8.400 -3.117 4.705 1.00 0.00 H new ATOM 0 HB THR A 24 6.186 -1.492 6.069 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.335 -0.105 4.609 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.919 -1.091 7.790 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.665 -2.840 7.582 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.089 -2.056 6.858 1.00 0.00 H new ATOM 390 N LYS A 25 5.308 -4.028 5.068 1.00 0.00 N ATOM 391 CA LYS A 25 4.354 -5.105 5.464 1.00 0.00 C ATOM 392 C LYS A 25 4.163 -6.128 4.342 1.00 0.00 C ATOM 393 O LYS A 25 4.097 -7.310 4.616 1.00 0.00 O ATOM 394 CB LYS A 25 2.978 -4.483 5.781 1.00 0.00 C ATOM 395 CG LYS A 25 3.080 -3.389 6.871 1.00 0.00 C ATOM 396 CD LYS A 25 3.430 -3.982 8.253 1.00 0.00 C ATOM 397 CE LYS A 25 3.452 -2.842 9.298 1.00 0.00 C ATOM 398 NZ LYS A 25 2.121 -2.167 9.374 1.00 0.00 N ATOM 0 H LYS A 25 4.860 -3.258 4.571 1.00 0.00 H new ATOM 0 HA LYS A 25 4.770 -5.608 6.337 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.555 -4.053 4.873 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.294 -5.264 6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.840 -2.662 6.585 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.134 -2.852 6.936 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.697 -4.738 8.535 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.400 -4.477 8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.718 -3.244 10.276 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.219 -2.114 9.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.041 -1.658 10.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.028 -1.493 8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.366 -2.880 9.310 1.00 0.00 H new ATOM 412 N HIS A 26 4.083 -5.654 3.121 1.00 0.00 N ATOM 413 CA HIS A 26 3.884 -6.602 1.975 1.00 0.00 C ATOM 414 C HIS A 26 5.130 -6.674 1.090 1.00 0.00 C ATOM 415 O HIS A 26 5.089 -6.593 -0.123 1.00 0.00 O ATOM 416 CB HIS A 26 2.659 -6.109 1.199 1.00 0.00 C ATOM 417 CG HIS A 26 1.462 -6.063 2.163 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.960 -7.068 2.805 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.683 -4.992 2.545 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.048 -6.675 3.524 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.250 -5.390 3.382 1.00 0.00 N ATOM 0 H HIS A 26 4.146 -4.668 2.869 1.00 0.00 H new ATOM 0 HA HIS A 26 3.719 -7.618 2.335 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.847 -5.120 0.781 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.447 -6.774 0.362 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.819 -3.975 2.207 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.640 -7.322 4.154 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.973 -4.822 3.824 1.00 0.00 H new