USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 10 CYS SG : rot 138:sc= 0.686 USER MOD Set 1.2: A 13 CYS SG : rot -43:sc= 1.25 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.598 K(o=1.4,f=-4.3) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.09 K(o=1.4,f=-4.4) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N TYR A 8 -6.905 -1.968 -1.701 1.00 0.00 N ATOM 69 CA TYR A 8 -5.502 -2.253 -2.037 1.00 0.00 C ATOM 70 C TYR A 8 -4.792 -2.894 -0.836 1.00 0.00 C ATOM 71 O TYR A 8 -5.119 -2.555 0.299 1.00 0.00 O ATOM 72 CB TYR A 8 -4.817 -0.948 -2.472 1.00 0.00 C ATOM 73 CG TYR A 8 -5.492 -0.247 -3.638 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.532 0.676 -3.404 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.099 -0.538 -4.959 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.178 1.306 -4.484 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.742 0.092 -6.043 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.783 1.017 -5.809 1.00 0.00 C ATOM 79 OH TYR A 8 -7.399 1.621 -6.862 1.00 0.00 O ATOM 0 HA TYR A 8 -5.450 -2.963 -2.863 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.786 -0.267 -1.622 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.784 -1.166 -2.743 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.834 0.900 -2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.303 -1.245 -5.141 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.976 2.010 -4.300 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.438 -0.133 -7.055 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.000 1.306 -7.699 1.00 0.00 H new ATOM 89 N VAL A 9 -3.833 -3.807 -1.034 1.00 0.00 N ATOM 90 CA VAL A 9 -3.177 -4.534 0.075 1.00 0.00 C ATOM 91 C VAL A 9 -1.650 -4.552 -0.055 1.00 0.00 C ATOM 92 O VAL A 9 -1.106 -4.747 -1.144 1.00 0.00 O ATOM 93 CB VAL A 9 -3.743 -5.964 0.229 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.120 -6.679 1.435 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.265 -5.976 0.442 1.00 0.00 C ATOM 0 H VAL A 9 -3.487 -4.066 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.408 -3.982 0.986 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.497 -6.474 -0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.537 -7.683 1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.040 -6.745 1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.339 -6.118 2.344 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.610 -7.005 0.544 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.510 -5.420 1.347 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.756 -5.512 -0.414 1.00 0.00 H new ATOM 105 N CYS A 10 -0.969 -4.380 1.082 1.00 0.00 N ATOM 106 CA CYS A 10 0.477 -4.467 1.250 1.00 0.00 C ATOM 107 C CYS A 10 1.017 -5.856 0.867 1.00 0.00 C ATOM 108 O CYS A 10 0.572 -6.876 1.386 1.00 0.00 O ATOM 109 CB CYS A 10 0.758 -4.084 2.709 1.00 0.00 C ATOM 110 SG CYS A 10 2.526 -3.848 3.000 1.00 0.00 S ATOM 0 H CYS A 10 -1.444 -4.164 1.958 1.00 0.00 H new ATOM 0 HA CYS A 10 1.001 -3.787 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.222 -3.168 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.380 -4.863 3.371 1.00 0.00 H new ATOM 0 HG CYS A 10 2.707 -2.799 3.746 1.00 0.00 H new ATOM 115 N ALA A 11 2.013 -5.906 -0.017 1.00 0.00 N ATOM 116 CA ALA A 11 2.709 -7.141 -0.389 1.00 0.00 C ATOM 117 C ALA A 11 3.785 -7.553 0.645 1.00 0.00 C ATOM 118 O ALA A 11 4.395 -8.618 0.526 1.00 0.00 O ATOM 119 CB ALA A 11 3.279 -6.955 -1.800 1.00 0.00 C ATOM 0 H ALA A 11 2.365 -5.081 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 11 2.004 -7.972 -0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.804 -7.861 -2.103 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.466 -6.756 -2.498 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.974 -6.115 -1.804 1.00 0.00 H new ATOM 125 N LEU A 12 4.023 -6.702 1.651 1.00 0.00 N ATOM 126 CA LEU A 12 5.085 -6.826 2.651 1.00 0.00 C ATOM 127 C LEU A 12 4.525 -7.385 3.971 1.00 0.00 C ATOM 128 O LEU A 12 5.073 -8.328 4.543 1.00 0.00 O ATOM 129 CB LEU A 12 5.711 -5.443 2.903 1.00 0.00 C ATOM 130 CG LEU A 12 6.250 -4.604 1.733 1.00 0.00 C ATOM 131 CD1 LEU A 12 7.392 -5.295 1.041 1.00 0.00 C ATOM 132 CD2 LEU A 12 5.281 -4.184 0.625 1.00 0.00 C ATOM 0 H LEU A 12 3.452 -5.869 1.794 1.00 0.00 H new ATOM 0 HA LEU A 12 5.842 -7.514 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.961 -4.839 3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.535 -5.586 3.602 1.00 0.00 H new ATOM 0 HG LEU A 12 6.530 -3.692 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.749 -4.674 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.203 -5.458 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.054 -6.255 0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.816 -3.599 -0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.857 -5.072 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.479 -3.581 1.052 1.00 0.00 H new ATOM 144 N CYS A 13 3.420 -6.775 4.421 1.00 0.00 N ATOM 145 CA CYS A 13 2.707 -7.080 5.686 1.00 0.00 C ATOM 146 C CYS A 13 1.200 -7.443 5.574 1.00 0.00 C ATOM 147 O CYS A 13 0.570 -7.773 6.583 1.00 0.00 O ATOM 148 CB CYS A 13 2.981 -6.006 6.749 1.00 0.00 C ATOM 149 SG CYS A 13 2.077 -4.451 6.476 1.00 0.00 S ATOM 0 H CYS A 13 2.973 -6.022 3.897 1.00 0.00 H new ATOM 0 HA CYS A 13 3.144 -8.024 6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.715 -6.402 7.729 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.050 -5.794 6.770 1.00 0.00 H new ATOM 0 HG CYS A 13 2.129 -4.134 5.216 1.00 0.00 H new ATOM 154 N LEU A 14 0.624 -7.439 4.364 1.00 0.00 N ATOM 155 CA LEU A 14 -0.755 -7.871 4.059 1.00 0.00 C ATOM 156 C LEU A 14 -1.875 -7.053 4.751 1.00 0.00 C ATOM 157 O LEU A 14 -2.997 -7.529 4.947 1.00 0.00 O ATOM 158 CB LEU A 14 -0.876 -9.412 4.135 1.00 0.00 C ATOM 159 CG LEU A 14 -0.265 -10.170 2.933 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.252 -10.011 2.761 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.552 -11.664 3.091 1.00 0.00 C ATOM 0 H LEU A 14 1.124 -7.122 3.533 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.952 -7.611 3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.391 -9.756 5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.930 -9.676 4.215 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.731 -9.730 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.581 -10.580 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.494 -8.958 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.760 -10.382 3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.125 -12.208 2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.106 -12.024 4.018 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.629 -11.827 3.119 1.00 0.00 H new ATOM 173 N LYS A 15 -1.589 -5.782 5.063 1.00 0.00 N ATOM 174 CA LYS A 15 -2.537 -4.752 5.527 1.00 0.00 C ATOM 175 C LYS A 15 -3.311 -4.100 4.368 1.00 0.00 C ATOM 176 O LYS A 15 -2.717 -3.810 3.329 1.00 0.00 O ATOM 177 CB LYS A 15 -1.722 -3.691 6.273 1.00 0.00 C ATOM 178 CG LYS A 15 -2.591 -2.586 6.898 1.00 0.00 C ATOM 179 CD LYS A 15 -1.776 -1.679 7.828 1.00 0.00 C ATOM 180 CE LYS A 15 -2.676 -0.559 8.366 1.00 0.00 C ATOM 181 NZ LYS A 15 -1.962 0.302 9.345 1.00 0.00 N ATOM 0 H LYS A 15 -0.637 -5.421 4.996 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.283 -5.216 6.172 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.141 -4.175 7.058 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.010 -3.238 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.040 -1.986 6.107 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.409 -3.040 7.458 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.367 -2.260 8.654 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.930 -1.253 7.289 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.031 0.052 7.536 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.555 -0.995 8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.604 1.046 9.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.645 -0.276 10.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.137 0.739 8.886 1.00 0.00 H new ATOM 195 N LYS A 16 -4.607 -3.819 4.557 1.00 0.00 N ATOM 196 CA LYS A 16 -5.503 -3.214 3.549 1.00 0.00 C ATOM 197 C LYS A 16 -5.585 -1.678 3.647 1.00 0.00 C ATOM 198 O LYS A 16 -5.526 -1.113 4.740 1.00 0.00 O ATOM 199 CB LYS A 16 -6.876 -3.905 3.638 1.00 0.00 C ATOM 200 CG LYS A 16 -7.816 -3.565 2.467 1.00 0.00 C ATOM 201 CD LYS A 16 -9.125 -4.367 2.511 1.00 0.00 C ATOM 202 CE LYS A 16 -8.907 -5.862 2.228 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.186 -6.621 2.282 1.00 0.00 N ATOM 0 H LYS A 16 -5.080 -4.010 5.440 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.085 -3.385 2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.728 -4.984 3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.357 -3.619 4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.046 -2.500 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.304 -3.763 1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.587 -4.249 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.822 -3.959 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.452 -5.984 1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.208 -6.273 2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.002 -7.626 2.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.608 -6.524 3.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.843 -6.244 1.570 1.00 0.00 H new ATOM 217 N PHE A 17 -5.755 -1.019 2.496 1.00 0.00 N ATOM 218 CA PHE A 17 -5.764 0.434 2.291 1.00 0.00 C ATOM 219 C PHE A 17 -6.885 0.902 1.347 1.00 0.00 C ATOM 220 O PHE A 17 -7.301 0.192 0.427 1.00 0.00 O ATOM 221 CB PHE A 17 -4.401 0.880 1.731 1.00 0.00 C ATOM 222 CG PHE A 17 -3.270 0.737 2.725 1.00 0.00 C ATOM 223 CD1 PHE A 17 -3.044 1.754 3.674 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.486 -0.431 2.746 1.00 0.00 C ATOM 225 CE1 PHE A 17 -2.051 1.593 4.653 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.496 -0.591 3.729 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.288 0.414 4.687 1.00 0.00 C ATOM 0 H PHE A 17 -5.900 -1.522 1.621 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.953 0.893 3.261 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.171 0.292 0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.469 1.921 1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.635 2.658 3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.645 -1.203 2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.874 2.374 5.378 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.894 -1.488 3.748 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.539 0.280 5.453 1.00 0.00 H new ATOM 237 N VAL A 18 -7.326 2.148 1.553 1.00 0.00 N ATOM 238 CA VAL A 18 -8.374 2.838 0.773 1.00 0.00 C ATOM 239 C VAL A 18 -7.928 3.243 -0.643 1.00 0.00 C ATOM 240 O VAL A 18 -8.758 3.361 -1.546 1.00 0.00 O ATOM 241 CB VAL A 18 -8.884 4.052 1.587 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.800 5.110 1.850 1.00 0.00 C ATOM 243 CG2 VAL A 18 -10.084 4.757 0.949 1.00 0.00 C ATOM 0 H VAL A 18 -6.950 2.733 2.299 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.189 2.132 0.611 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.191 3.605 2.533 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.226 5.932 2.425 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.981 4.660 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.423 5.489 0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.387 5.597 1.574 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.808 5.122 -0.040 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.913 4.055 0.859 1.00 0.00 H new ATOM 253 N SER A 19 -6.622 3.439 -0.856 1.00 0.00 N ATOM 254 CA SER A 19 -6.035 3.924 -2.115 1.00 0.00 C ATOM 255 C SER A 19 -4.646 3.327 -2.359 1.00 0.00 C ATOM 256 O SER A 19 -3.894 3.060 -1.415 1.00 0.00 O ATOM 257 CB SER A 19 -5.967 5.457 -2.080 1.00 0.00 C ATOM 258 OG SER A 19 -5.252 5.976 -3.191 1.00 0.00 O ATOM 0 H SER A 19 -5.921 3.260 -0.137 1.00 0.00 H new ATOM 0 HA SER A 19 -6.670 3.603 -2.941 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.977 5.866 -2.074 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.487 5.779 -1.156 1.00 0.00 H new ATOM 0 HG SER A 19 -5.230 6.954 -3.138 1.00 0.00 H new ATOM 264 N SER A 20 -4.277 3.169 -3.632 1.00 0.00 N ATOM 265 CA SER A 20 -2.935 2.754 -4.051 1.00 0.00 C ATOM 266 C SER A 20 -1.853 3.743 -3.609 1.00 0.00 C ATOM 267 O SER A 20 -0.747 3.319 -3.291 1.00 0.00 O ATOM 268 CB SER A 20 -2.891 2.568 -5.573 1.00 0.00 C ATOM 269 OG SER A 20 -3.315 3.747 -6.242 1.00 0.00 O ATOM 0 H SER A 20 -4.912 3.328 -4.414 1.00 0.00 H new ATOM 0 HA SER A 20 -2.723 1.804 -3.560 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.877 2.314 -5.883 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.530 1.733 -5.860 1.00 0.00 H new ATOM 0 HG SER A 20 -3.277 3.605 -7.211 1.00 0.00 H new ATOM 275 N ILE A 21 -2.159 5.042 -3.492 1.00 0.00 N ATOM 276 CA ILE A 21 -1.214 6.062 -3.001 1.00 0.00 C ATOM 277 C ILE A 21 -0.891 5.824 -1.517 1.00 0.00 C ATOM 278 O ILE A 21 0.278 5.847 -1.123 1.00 0.00 O ATOM 279 CB ILE A 21 -1.767 7.485 -3.270 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.551 7.950 -4.731 1.00 0.00 C ATOM 281 CG2 ILE A 21 -1.107 8.538 -2.359 1.00 0.00 C ATOM 282 CD1 ILE A 21 -2.227 7.093 -5.809 1.00 0.00 C ATOM 0 H ILE A 21 -3.074 5.420 -3.736 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.275 5.977 -3.548 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.835 7.409 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.915 8.973 -4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.480 7.974 -4.931 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.522 9.521 -2.579 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.299 8.288 -1.316 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.032 8.550 -2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.010 7.509 -6.793 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.847 6.073 -5.754 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.305 7.088 -5.647 1.00 0.00 H new ATOM 294 N ARG A 22 -1.914 5.546 -0.696 1.00 0.00 N ATOM 295 CA ARG A 22 -1.760 5.257 0.742 1.00 0.00 C ATOM 296 C ARG A 22 -0.925 3.994 0.967 1.00 0.00 C ATOM 297 O ARG A 22 -0.053 3.985 1.834 1.00 0.00 O ATOM 298 CB ARG A 22 -3.144 5.129 1.408 1.00 0.00 C ATOM 299 CG ARG A 22 -4.029 6.389 1.343 1.00 0.00 C ATOM 300 CD ARG A 22 -3.573 7.540 2.248 1.00 0.00 C ATOM 301 NE ARG A 22 -2.458 8.321 1.670 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.513 8.970 2.330 1.00 0.00 C ATOM 303 NH1 ARG A 22 -1.451 8.974 3.631 1.00 0.00 N ATOM 304 NH2 ARG A 22 -0.600 9.640 1.689 1.00 0.00 N ATOM 0 H ARG A 22 -2.883 5.515 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.227 6.088 1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.680 4.305 0.937 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.001 4.860 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.057 6.744 0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.049 6.115 1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.417 8.205 2.435 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.265 7.137 3.213 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.413 8.364 0.652 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.146 8.465 4.176 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.707 9.486 4.105 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.609 9.668 0.669 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.125 10.137 2.206 1.00 0.00 H new ATOM 318 N LEU A 23 -1.122 2.976 0.124 1.00 0.00 N ATOM 319 CA LEU A 23 -0.307 1.765 0.082 1.00 0.00 C ATOM 320 C LEU A 23 1.143 2.073 -0.335 1.00 0.00 C ATOM 321 O LEU A 23 2.075 1.699 0.372 1.00 0.00 O ATOM 322 CB LEU A 23 -1.007 0.758 -0.854 1.00 0.00 C ATOM 323 CG LEU A 23 -0.131 -0.417 -1.315 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.411 -1.240 -0.151 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.938 -1.348 -2.217 1.00 0.00 C ATOM 0 H LEU A 23 -1.874 2.975 -0.565 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.225 1.324 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.884 0.360 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.365 1.292 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 23 0.712 0.019 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.022 -2.056 -0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.018 -0.604 0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.420 -1.649 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.309 -2.178 -2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.796 -1.735 -1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.286 -0.797 -3.090 1.00 0.00 H new ATOM 337 N ARG A 24 1.359 2.785 -1.449 1.00 0.00 N ATOM 338 CA ARG A 24 2.707 3.064 -1.986 1.00 0.00 C ATOM 339 C ARG A 24 3.594 3.771 -0.972 1.00 0.00 C ATOM 340 O ARG A 24 4.747 3.378 -0.802 1.00 0.00 O ATOM 341 CB ARG A 24 2.584 3.936 -3.244 1.00 0.00 C ATOM 342 CG ARG A 24 2.163 3.125 -4.479 1.00 0.00 C ATOM 343 CD ARG A 24 1.635 4.054 -5.577 1.00 0.00 C ATOM 344 NE ARG A 24 1.134 3.291 -6.737 1.00 0.00 N ATOM 345 CZ ARG A 24 0.517 3.783 -7.798 1.00 0.00 C ATOM 346 NH1 ARG A 24 0.307 5.061 -7.948 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.097 2.991 -8.742 1.00 0.00 N ATOM 0 H ARG A 24 0.606 3.186 -2.008 1.00 0.00 H new ATOM 0 HA ARG A 24 3.171 2.107 -2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.855 4.726 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.539 4.423 -3.440 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.013 2.555 -4.854 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.393 2.404 -4.203 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.834 4.675 -5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.430 4.727 -5.899 1.00 0.00 H new ATOM 0 HE ARG A 24 1.278 2.281 -6.718 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.622 5.717 -7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.173 5.405 -8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.243 1.984 -8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.378 3.377 -9.558 1.00 0.00 H new ATOM 361 N SER A 25 3.050 4.773 -0.287 1.00 0.00 N ATOM 362 CA SER A 25 3.756 5.557 0.732 1.00 0.00 C ATOM 363 C SER A 25 3.907 4.822 2.072 1.00 0.00 C ATOM 364 O SER A 25 4.939 4.979 2.727 1.00 0.00 O ATOM 365 CB SER A 25 3.030 6.892 0.913 1.00 0.00 C ATOM 366 OG SER A 25 3.249 7.713 -0.223 1.00 0.00 O ATOM 0 H SER A 25 2.085 5.072 -0.425 1.00 0.00 H new ATOM 0 HA SER A 25 4.774 5.724 0.380 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.962 6.721 1.050 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.390 7.394 1.811 1.00 0.00 H new ATOM 0 HG SER A 25 2.782 8.566 -0.105 1.00 0.00 H new ATOM 372 N HIS A 26 2.961 3.948 2.451 1.00 0.00 N ATOM 373 CA HIS A 26 3.100 3.057 3.617 1.00 0.00 C ATOM 374 C HIS A 26 4.377 2.211 3.530 1.00 0.00 C ATOM 375 O HIS A 26 5.102 2.081 4.518 1.00 0.00 O ATOM 376 CB HIS A 26 1.861 2.149 3.739 1.00 0.00 C ATOM 377 CG HIS A 26 2.073 0.886 4.544 1.00 0.00 C ATOM 378 ND1 HIS A 26 1.991 0.772 5.912 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.372 -0.358 4.052 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.203 -0.511 6.243 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.438 -1.259 5.138 1.00 0.00 N ATOM 0 H HIS A 26 2.075 3.838 1.957 1.00 0.00 H new ATOM 0 HA HIS A 26 3.177 3.679 4.509 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.053 2.721 4.194 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.531 1.873 2.738 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.801 1.533 6.564 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.530 -0.607 3.013 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.188 -0.895 7.252 1.00 0.00 H new ATOM 389 N ILE A 27 4.697 1.674 2.346 1.00 0.00 N ATOM 390 CA ILE A 27 5.876 0.814 2.172 1.00 0.00 C ATOM 391 C ILE A 27 7.168 1.591 2.449 1.00 0.00 C ATOM 392 O ILE A 27 8.094 1.051 3.047 1.00 0.00 O ATOM 393 CB ILE A 27 5.895 0.132 0.785 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.580 -0.615 0.477 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.067 -0.843 0.697 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.419 -0.926 -1.014 1.00 0.00 C ATOM 0 H ILE A 27 4.156 1.820 1.494 1.00 0.00 H new ATOM 0 HA ILE A 27 5.811 0.013 2.908 1.00 0.00 H new ATOM 0 HB ILE A 27 6.007 0.922 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.553 -1.545 1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.736 -0.012 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.072 -1.318 -0.284 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.002 -0.302 0.843 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.965 -1.605 1.469 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.478 -1.452 -1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.417 0.005 -1.582 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.247 -1.552 -1.346 1.00 0.00 H new ATOM 408 N ARG A 28 7.234 2.873 2.086 1.00 0.00 N ATOM 409 CA ARG A 28 8.448 3.691 2.262 1.00 0.00 C ATOM 410 C ARG A 28 8.648 4.106 3.722 1.00 0.00 C ATOM 411 O ARG A 28 9.779 4.136 4.203 1.00 0.00 O ATOM 412 CB ARG A 28 8.413 4.920 1.338 1.00 0.00 C ATOM 413 CG ARG A 28 7.784 4.690 -0.048 1.00 0.00 C ATOM 414 CD ARG A 28 8.354 3.523 -0.866 1.00 0.00 C ATOM 415 NE ARG A 28 7.392 3.105 -1.903 1.00 0.00 N ATOM 416 CZ ARG A 28 7.638 2.463 -3.031 1.00 0.00 C ATOM 417 NH1 ARG A 28 8.833 2.090 -3.386 1.00 0.00 N ATOM 418 NH2 ARG A 28 6.659 2.173 -3.838 1.00 0.00 N ATOM 0 H ARG A 28 6.455 3.377 1.663 1.00 0.00 H new ATOM 0 HA ARG A 28 9.303 3.075 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.862 5.715 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.433 5.278 1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.715 4.526 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.896 5.604 -0.631 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.294 3.821 -1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.577 2.683 -0.208 1.00 0.00 H new ATOM 0 HE ARG A 28 6.415 3.341 -1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.630 2.291 -2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.972 1.596 -4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.704 2.441 -3.599 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.846 1.677 -4.710 1.00 0.00 H new ATOM 432 N GLU A 29 7.553 4.368 4.433 1.00 0.00 N ATOM 433 CA GLU A 29 7.561 4.760 5.849 1.00 0.00 C ATOM 434 C GLU A 29 7.762 3.571 6.808 1.00 0.00 C ATOM 435 O GLU A 29 8.411 3.730 7.844 1.00 0.00 O ATOM 436 CB GLU A 29 6.242 5.481 6.184 1.00 0.00 C ATOM 437 CG GLU A 29 6.086 6.848 5.501 1.00 0.00 C ATOM 438 CD GLU A 29 7.090 7.885 6.042 1.00 0.00 C ATOM 439 OE1 GLU A 29 6.831 8.485 7.114 1.00 0.00 O ATOM 440 OE2 GLU A 29 8.143 8.114 5.399 1.00 0.00 O ATOM 0 H GLU A 29 6.615 4.314 4.037 1.00 0.00 H new ATOM 0 HA GLU A 29 8.413 5.424 5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.407 4.843 5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.178 5.616 7.264 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.227 6.734 4.426 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.071 7.214 5.652 1.00 0.00 H new ATOM 447 N VAL A 30 7.224 2.389 6.479 1.00 0.00 N ATOM 448 CA VAL A 30 7.158 1.223 7.389 1.00 0.00 C ATOM 449 C VAL A 30 8.110 0.090 6.989 1.00 0.00 C ATOM 450 O VAL A 30 8.668 -0.574 7.866 1.00 0.00 O ATOM 451 CB VAL A 30 5.704 0.714 7.514 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.558 -0.413 8.546 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.760 1.845 7.951 1.00 0.00 C ATOM 0 H VAL A 30 6.815 2.207 5.562 1.00 0.00 H new ATOM 0 HA VAL A 30 7.496 1.568 8.366 1.00 0.00 H new ATOM 0 HB VAL A 30 5.443 0.340 6.524 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.517 -0.732 8.592 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.183 -1.257 8.254 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.871 -0.052 9.526 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.743 1.460 8.031 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.079 2.232 8.919 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.787 2.647 7.213 1.00 0.00 H new ATOM 463 N HIS A 31 8.332 -0.121 5.690 1.00 0.00 N ATOM 464 CA HIS A 31 9.154 -1.223 5.158 1.00 0.00 C ATOM 465 C HIS A 31 10.452 -0.749 4.468 1.00 0.00 C ATOM 466 O HIS A 31 11.328 -1.562 4.166 1.00 0.00 O ATOM 467 CB HIS A 31 8.289 -2.099 4.241 1.00 0.00 C ATOM 468 CG HIS A 31 7.008 -2.585 4.883 1.00 0.00 C ATOM 469 ND1 HIS A 31 6.906 -3.343 6.025 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.736 -2.396 4.416 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.611 -3.612 6.243 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.838 -3.052 5.282 1.00 0.00 N ATOM 0 H HIS A 31 7.941 0.476 4.961 1.00 0.00 H new ATOM 0 HA HIS A 31 9.501 -1.820 6.001 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.041 -1.533 3.343 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.874 -2.962 3.923 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.465 -1.838 3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.236 -4.195 7.071 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.822 -3.096 5.202 1.00 0.00 H new ATOM 480 N GLY A 32 10.609 0.564 4.256 1.00 0.00 N ATOM 481 CA GLY A 32 11.848 1.206 3.813 1.00 0.00 C ATOM 482 C GLY A 32 12.244 1.001 2.347 1.00 0.00 C ATOM 483 O GLY A 32 13.429 1.096 2.025 1.00 0.00 O ATOM 0 H GLY A 32 9.849 1.230 4.394 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.760 2.277 3.995 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.662 0.842 4.439 1.00 0.00 H new