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 127:sc= 2.25 USER MOD Set 1.2: A 13 CYS SG : rot -39:sc= 1.29 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.14 K(o=3,f=-2.5) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.356 K(o=3,f=-3.2) 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= 0.289 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 -6.924 -2.105 -1.790 1.00 0.00 N ATOM 69 CA TYR A 8 -5.493 -2.305 -2.072 1.00 0.00 C ATOM 70 C TYR A 8 -4.789 -2.911 -0.853 1.00 0.00 C ATOM 71 O TYR A 8 -5.097 -2.525 0.271 1.00 0.00 O ATOM 72 CB TYR A 8 -4.845 -0.968 -2.465 1.00 0.00 C ATOM 73 CG TYR A 8 -5.501 -0.273 -3.644 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.580 0.609 -3.437 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.039 -0.521 -4.951 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.196 1.242 -4.532 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.651 0.114 -6.051 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.731 1.000 -5.843 1.00 0.00 C ATOM 79 OH TYR A 8 -7.329 1.622 -6.895 1.00 0.00 O ATOM 0 HA TYR A 8 -5.389 -3.000 -2.905 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.871 -0.299 -1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.795 -1.143 -2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.935 0.800 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.214 -1.199 -5.111 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.026 1.914 -4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.294 -0.077 -7.052 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.891 1.350 -7.728 1.00 0.00 H new ATOM 89 N VAL A 9 -3.850 -3.844 -1.041 1.00 0.00 N ATOM 90 CA VAL A 9 -3.195 -4.571 0.066 1.00 0.00 C ATOM 91 C VAL A 9 -1.672 -4.633 -0.101 1.00 0.00 C ATOM 92 O VAL A 9 -1.167 -4.848 -1.206 1.00 0.00 O ATOM 93 CB VAL A 9 -3.794 -5.985 0.243 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.206 -6.683 1.474 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.318 -5.963 0.428 1.00 0.00 C ATOM 0 H VAL A 9 -3.518 -4.121 -1.965 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.394 -4.004 0.976 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.544 -6.521 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.645 -7.676 1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.126 -6.774 1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.428 -6.097 2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.685 -6.982 0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.568 -5.381 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.784 -5.510 -0.447 1.00 0.00 H new ATOM 105 N CYS A 10 -0.950 -4.482 1.013 1.00 0.00 N ATOM 106 CA CYS A 10 0.502 -4.612 1.111 1.00 0.00 C ATOM 107 C CYS A 10 0.987 -6.017 0.713 1.00 0.00 C ATOM 108 O CYS A 10 0.460 -7.031 1.172 1.00 0.00 O ATOM 109 CB CYS A 10 0.886 -4.219 2.543 1.00 0.00 C ATOM 110 SG CYS A 10 2.689 -4.098 2.762 1.00 0.00 S ATOM 0 H CYS A 10 -1.383 -4.256 1.909 1.00 0.00 H new ATOM 0 HA CYS A 10 1.001 -3.950 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.426 -3.262 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.486 -4.955 3.240 1.00 0.00 H new ATOM 0 HG CYS A 10 2.987 -2.942 3.277 1.00 0.00 H new ATOM 115 N ALA A 11 2.026 -6.083 -0.117 1.00 0.00 N ATOM 116 CA ALA A 11 2.669 -7.337 -0.517 1.00 0.00 C ATOM 117 C ALA A 11 3.652 -7.871 0.548 1.00 0.00 C ATOM 118 O ALA A 11 4.200 -8.965 0.386 1.00 0.00 O ATOM 119 CB ALA A 11 3.335 -7.122 -1.883 1.00 0.00 C ATOM 0 H ALA A 11 2.452 -5.257 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 11 1.912 -8.117 -0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.821 -8.045 -2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.579 -6.839 -2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.079 -6.329 -1.804 1.00 0.00 H new ATOM 125 N LEU A 12 3.890 -7.104 1.623 1.00 0.00 N ATOM 126 CA LEU A 12 4.908 -7.377 2.641 1.00 0.00 C ATOM 127 C LEU A 12 4.280 -7.750 3.996 1.00 0.00 C ATOM 128 O LEU A 12 4.600 -8.804 4.552 1.00 0.00 O ATOM 129 CB LEU A 12 5.848 -6.164 2.784 1.00 0.00 C ATOM 130 CG LEU A 12 6.573 -5.677 1.510 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.747 -4.743 0.613 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.774 -4.855 1.953 1.00 0.00 C ATOM 0 H LEU A 12 3.362 -6.252 1.811 1.00 0.00 H new ATOM 0 HA LEU A 12 5.489 -8.239 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.267 -5.332 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.604 -6.409 3.530 1.00 0.00 H new ATOM 0 HG LEU A 12 6.807 -6.574 0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.339 -4.455 -0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.846 -5.259 0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.469 -3.851 1.175 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.311 -4.494 1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.435 -4.006 2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.438 -5.476 2.555 1.00 0.00 H new ATOM 144 N CYS A 13 3.371 -6.902 4.500 1.00 0.00 N ATOM 145 CA CYS A 13 2.636 -7.099 5.768 1.00 0.00 C ATOM 146 C CYS A 13 1.128 -7.436 5.627 1.00 0.00 C ATOM 147 O CYS A 13 0.456 -7.700 6.629 1.00 0.00 O ATOM 148 CB CYS A 13 2.916 -5.953 6.753 1.00 0.00 C ATOM 149 SG CYS A 13 2.146 -4.383 6.266 1.00 0.00 S ATOM 0 H CYS A 13 3.117 -6.035 4.027 1.00 0.00 H new ATOM 0 HA CYS A 13 3.042 -8.016 6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.554 -6.236 7.741 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.993 -5.811 6.837 1.00 0.00 H new ATOM 0 HG CYS A 13 2.228 -4.241 4.976 1.00 0.00 H new ATOM 154 N LEU A 14 0.603 -7.482 4.395 1.00 0.00 N ATOM 155 CA LEU A 14 -0.770 -7.904 4.049 1.00 0.00 C ATOM 156 C LEU A 14 -1.895 -7.063 4.706 1.00 0.00 C ATOM 157 O LEU A 14 -3.024 -7.525 4.891 1.00 0.00 O ATOM 158 CB LEU A 14 -0.913 -9.441 4.160 1.00 0.00 C ATOM 159 CG LEU A 14 -0.293 -10.236 2.989 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.224 -10.080 2.827 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.582 -11.726 3.190 1.00 0.00 C ATOM 0 H LEU A 14 1.144 -7.215 3.573 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.931 -7.666 2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.448 -9.769 5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.972 -9.689 4.229 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.751 -9.826 2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.563 -10.676 1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.465 -9.031 2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.724 -10.422 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.148 -12.295 2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.144 -12.058 4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.660 -11.888 3.214 1.00 0.00 H new ATOM 173 N LYS A 15 -1.595 -5.795 5.010 1.00 0.00 N ATOM 174 CA LYS A 15 -2.527 -4.757 5.486 1.00 0.00 C ATOM 175 C LYS A 15 -3.282 -4.082 4.332 1.00 0.00 C ATOM 176 O LYS A 15 -2.680 -3.806 3.293 1.00 0.00 O ATOM 177 CB LYS A 15 -1.691 -3.729 6.252 1.00 0.00 C ATOM 178 CG LYS A 15 -2.532 -2.636 6.933 1.00 0.00 C ATOM 179 CD LYS A 15 -1.715 -1.747 7.883 1.00 0.00 C ATOM 180 CE LYS A 15 -1.252 -2.517 9.129 1.00 0.00 C ATOM 181 NZ LYS A 15 -0.595 -1.623 10.120 1.00 0.00 N ATOM 0 H LYS A 15 -0.642 -5.442 4.927 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.288 -5.208 6.122 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.100 -4.245 7.008 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.988 -3.259 5.564 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.993 -2.011 6.168 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.342 -3.105 7.492 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.846 -1.354 7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.317 -0.891 8.188 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.109 -3.006 9.593 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.558 -3.303 8.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.297 -2.180 10.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.237 -1.175 9.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.265 -0.888 10.422 1.00 0.00 H new ATOM 195 N LYS A 16 -4.575 -3.781 4.520 1.00 0.00 N ATOM 196 CA LYS A 16 -5.456 -3.154 3.514 1.00 0.00 C ATOM 197 C LYS A 16 -5.521 -1.620 3.630 1.00 0.00 C ATOM 198 O LYS A 16 -5.461 -1.069 4.731 1.00 0.00 O ATOM 199 CB LYS A 16 -6.836 -3.831 3.580 1.00 0.00 C ATOM 200 CG LYS A 16 -7.768 -3.407 2.432 1.00 0.00 C ATOM 201 CD LYS A 16 -9.053 -4.241 2.367 1.00 0.00 C ATOM 202 CE LYS A 16 -8.773 -5.689 1.940 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.026 -6.396 1.572 1.00 0.00 N ATOM 0 H LYS A 16 -5.054 -3.971 5.400 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.031 -3.317 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.706 -4.913 3.554 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.308 -3.589 4.532 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.029 -2.356 2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.234 -3.497 1.486 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.538 -4.237 3.343 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.748 -3.783 1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.088 -5.694 1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.278 -6.221 2.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.804 -7.372 1.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.669 -6.411 2.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.484 -5.901 0.780 1.00 0.00 H new ATOM 217 N PHE A 17 -5.679 -0.948 2.488 1.00 0.00 N ATOM 218 CA PHE A 17 -5.655 0.510 2.307 1.00 0.00 C ATOM 219 C PHE A 17 -6.776 1.021 1.385 1.00 0.00 C ATOM 220 O PHE A 17 -7.238 0.323 0.475 1.00 0.00 O ATOM 221 CB PHE A 17 -4.287 0.924 1.739 1.00 0.00 C ATOM 222 CG PHE A 17 -3.145 0.701 2.709 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.845 1.682 3.673 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.429 -0.510 2.692 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.851 1.442 4.636 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.434 -0.749 3.655 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.158 0.219 4.634 1.00 0.00 C ATOM 0 H PHE A 17 -5.837 -1.436 1.607 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.822 0.962 3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.095 0.361 0.826 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.320 1.978 1.463 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.380 2.620 3.672 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.644 -1.255 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.620 2.195 5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.882 -1.677 3.642 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.410 0.023 5.388 1.00 0.00 H new ATOM 237 N VAL A 18 -7.168 2.283 1.598 1.00 0.00 N ATOM 238 CA VAL A 18 -8.187 3.017 0.818 1.00 0.00 C ATOM 239 C VAL A 18 -7.750 3.311 -0.626 1.00 0.00 C ATOM 240 O VAL A 18 -8.590 3.319 -1.528 1.00 0.00 O ATOM 241 CB VAL A 18 -8.590 4.309 1.569 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.407 5.240 1.863 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.630 5.151 0.827 1.00 0.00 C ATOM 0 H VAL A 18 -6.771 2.849 2.348 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.059 2.369 0.728 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.010 3.924 2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.763 6.125 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.678 4.717 2.482 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.939 5.540 0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.864 6.040 1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.232 5.450 -0.143 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.537 4.564 0.681 1.00 0.00 H new ATOM 253 N SER A 19 -6.451 3.520 -0.868 1.00 0.00 N ATOM 254 CA SER A 19 -5.895 3.803 -2.197 1.00 0.00 C ATOM 255 C SER A 19 -4.514 3.175 -2.400 1.00 0.00 C ATOM 256 O SER A 19 -3.793 2.877 -1.439 1.00 0.00 O ATOM 257 CB SER A 19 -5.855 5.317 -2.461 1.00 0.00 C ATOM 258 OG SER A 19 -4.673 5.924 -1.967 1.00 0.00 O ATOM 0 H SER A 19 -5.744 3.497 -0.133 1.00 0.00 H new ATOM 0 HA SER A 19 -6.561 3.340 -2.925 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.931 5.498 -3.533 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.722 5.786 -1.996 1.00 0.00 H new ATOM 0 HG SER A 19 -4.693 6.885 -2.160 1.00 0.00 H new ATOM 264 N SER A 20 -4.113 3.030 -3.665 1.00 0.00 N ATOM 265 CA SER A 20 -2.749 2.650 -4.046 1.00 0.00 C ATOM 266 C SER A 20 -1.707 3.675 -3.582 1.00 0.00 C ATOM 267 O SER A 20 -0.584 3.295 -3.265 1.00 0.00 O ATOM 268 CB SER A 20 -2.665 2.463 -5.565 1.00 0.00 C ATOM 269 OG SER A 20 -3.131 3.623 -6.241 1.00 0.00 O ATOM 0 H SER A 20 -4.732 3.174 -4.463 1.00 0.00 H new ATOM 0 HA SER A 20 -2.520 1.709 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.635 2.257 -5.854 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.259 1.599 -5.863 1.00 0.00 H new ATOM 0 HG SER A 20 -3.068 3.485 -7.209 1.00 0.00 H new ATOM 275 N ILE A 21 -2.069 4.958 -3.460 1.00 0.00 N ATOM 276 CA ILE A 21 -1.181 6.018 -2.957 1.00 0.00 C ATOM 277 C ILE A 21 -0.925 5.843 -1.454 1.00 0.00 C ATOM 278 O ILE A 21 0.231 5.903 -1.028 1.00 0.00 O ATOM 279 CB ILE A 21 -1.736 7.418 -3.330 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.373 7.834 -4.776 1.00 0.00 C ATOM 281 CG2 ILE A 21 -1.205 8.519 -2.394 1.00 0.00 C ATOM 282 CD1 ILE A 21 -1.921 6.921 -5.879 1.00 0.00 C ATOM 0 H ILE A 21 -2.998 5.295 -3.711 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.209 5.935 -3.443 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.817 7.324 -3.231 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.741 8.845 -4.948 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.287 7.871 -4.864 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.620 9.482 -2.693 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.501 8.299 -1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.118 8.557 -2.457 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.610 7.300 -6.853 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.533 5.912 -5.742 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.010 6.902 -5.828 1.00 0.00 H new ATOM 294 N ARG A 22 -1.963 5.557 -0.647 1.00 0.00 N ATOM 295 CA ARG A 22 -1.785 5.304 0.798 1.00 0.00 C ATOM 296 C ARG A 22 -0.920 4.063 1.037 1.00 0.00 C ATOM 297 O ARG A 22 -0.054 4.076 1.912 1.00 0.00 O ATOM 298 CB ARG A 22 -3.129 5.155 1.537 1.00 0.00 C ATOM 299 CG ARG A 22 -4.158 6.290 1.398 1.00 0.00 C ATOM 300 CD ARG A 22 -3.596 7.710 1.320 1.00 0.00 C ATOM 301 NE ARG A 22 -4.673 8.718 1.362 1.00 0.00 N ATOM 302 CZ ARG A 22 -4.525 10.031 1.319 1.00 0.00 C ATOM 303 NH1 ARG A 22 -3.352 10.596 1.238 1.00 0.00 N ATOM 304 NH2 ARG A 22 -5.565 10.813 1.356 1.00 0.00 N ATOM 0 H ARG A 22 -2.930 5.495 -0.967 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.277 6.178 1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.599 4.234 1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.915 5.026 2.598 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.750 6.107 0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.840 6.239 2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.907 7.876 2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.023 7.826 0.400 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.628 8.366 1.431 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.510 10.021 1.206 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.277 11.613 1.207 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.501 10.414 1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.443 11.825 1.322 1.00 0.00 H new ATOM 318 N LEU A 23 -1.098 3.032 0.208 1.00 0.00 N ATOM 319 CA LEU A 23 -0.294 1.814 0.217 1.00 0.00 C ATOM 320 C LEU A 23 1.167 2.097 -0.177 1.00 0.00 C ATOM 321 O LEU A 23 2.077 1.678 0.537 1.00 0.00 O ATOM 322 CB LEU A 23 -0.980 0.788 -0.704 1.00 0.00 C ATOM 323 CG LEU A 23 -0.117 -0.432 -1.049 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.348 -1.203 0.183 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.901 -1.390 -1.945 1.00 0.00 C ATOM 0 H LEU A 23 -1.826 3.024 -0.506 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.239 1.402 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.897 0.445 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.270 1.286 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 23 0.766 -0.047 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.954 -2.054 -0.128 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.942 -0.548 0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.520 -1.559 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.281 -2.253 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.799 -1.722 -1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.183 -0.879 -2.865 1.00 0.00 H new ATOM 337 N ARG A 24 1.417 2.841 -1.263 1.00 0.00 N ATOM 338 CA ARG A 24 2.782 3.184 -1.709 1.00 0.00 C ATOM 339 C ARG A 24 3.560 3.875 -0.598 1.00 0.00 C ATOM 340 O ARG A 24 4.621 3.400 -0.195 1.00 0.00 O ATOM 341 CB ARG A 24 2.724 4.095 -2.944 1.00 0.00 C ATOM 342 CG ARG A 24 2.443 3.316 -4.239 1.00 0.00 C ATOM 343 CD ARG A 24 1.906 4.238 -5.340 1.00 0.00 C ATOM 344 NE ARG A 24 2.899 5.246 -5.765 1.00 0.00 N ATOM 345 CZ ARG A 24 2.701 6.232 -6.624 1.00 0.00 C ATOM 346 NH1 ARG A 24 1.562 6.403 -7.232 1.00 0.00 N ATOM 347 NH2 ARG A 24 3.657 7.072 -6.894 1.00 0.00 N ATOM 0 H ARG A 24 0.683 3.223 -1.859 1.00 0.00 H new ATOM 0 HA ARG A 24 3.295 2.258 -1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.948 4.847 -2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.670 4.628 -3.043 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.358 2.833 -4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.720 2.525 -4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.611 3.638 -6.201 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.010 4.744 -4.981 1.00 0.00 H new ATOM 0 HE ARG A 24 3.830 5.174 -5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.787 5.765 -7.052 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.445 7.175 -7.889 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.566 6.972 -6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.497 7.830 -7.557 1.00 0.00 H new ATOM 361 N SER A 25 2.991 4.950 -0.060 1.00 0.00 N ATOM 362 CA SER A 25 3.581 5.734 1.029 1.00 0.00 C ATOM 363 C SER A 25 3.785 4.921 2.317 1.00 0.00 C ATOM 364 O SER A 25 4.816 5.086 2.971 1.00 0.00 O ATOM 365 CB SER A 25 2.696 6.954 1.293 1.00 0.00 C ATOM 366 OG SER A 25 2.826 7.880 0.224 1.00 0.00 O ATOM 0 H SER A 25 2.089 5.310 -0.372 1.00 0.00 H new ATOM 0 HA SER A 25 4.577 6.047 0.715 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.656 6.645 1.395 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.982 7.426 2.233 1.00 0.00 H new ATOM 0 HG SER A 25 2.257 8.659 0.395 1.00 0.00 H new ATOM 372 N HIS A 26 2.886 3.982 2.645 1.00 0.00 N ATOM 373 CA HIS A 26 3.081 3.024 3.740 1.00 0.00 C ATOM 374 C HIS A 26 4.353 2.186 3.549 1.00 0.00 C ATOM 375 O HIS A 26 5.128 2.038 4.494 1.00 0.00 O ATOM 376 CB HIS A 26 1.845 2.115 3.881 1.00 0.00 C ATOM 377 CG HIS A 26 2.121 0.788 4.555 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.122 0.553 5.908 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.445 -0.393 3.938 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.418 -0.740 6.112 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.624 -1.377 4.933 1.00 0.00 N ATOM 0 H HIS A 26 1.999 3.866 2.155 1.00 0.00 H new ATOM 0 HA HIS A 26 3.207 3.595 4.660 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.081 2.646 4.449 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.432 1.927 2.890 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.930 1.243 6.634 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.546 -0.544 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.483 -1.209 7.083 1.00 0.00 H new ATOM 389 N ILE A 27 4.609 1.660 2.344 1.00 0.00 N ATOM 390 CA ILE A 27 5.802 0.837 2.098 1.00 0.00 C ATOM 391 C ILE A 27 7.077 1.665 2.306 1.00 0.00 C ATOM 392 O ILE A 27 8.016 1.182 2.936 1.00 0.00 O ATOM 393 CB ILE A 27 5.768 0.159 0.706 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.510 -0.716 0.501 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.011 -0.726 0.525 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.284 -1.107 -0.963 1.00 0.00 C ATOM 0 H ILE A 27 4.010 1.788 1.528 1.00 0.00 H new ATOM 0 HA ILE A 27 5.805 0.027 2.827 1.00 0.00 H new ATOM 0 HB ILE A 27 5.748 0.961 -0.032 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.601 -1.620 1.103 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.636 -0.177 0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.981 -1.200 -0.456 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.909 -0.113 0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.027 -1.494 1.298 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.386 -1.720 -1.041 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.162 -0.207 -1.565 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.143 -1.673 -1.325 1.00 0.00 H new ATOM 408 N ARG A 28 7.109 2.928 1.863 1.00 0.00 N ATOM 409 CA ARG A 28 8.296 3.790 2.045 1.00 0.00 C ATOM 410 C ARG A 28 8.537 4.146 3.517 1.00 0.00 C ATOM 411 O ARG A 28 9.679 4.133 3.972 1.00 0.00 O ATOM 412 CB ARG A 28 8.194 5.077 1.212 1.00 0.00 C ATOM 413 CG ARG A 28 7.728 4.921 -0.245 1.00 0.00 C ATOM 414 CD ARG A 28 8.462 3.877 -1.094 1.00 0.00 C ATOM 415 NE ARG A 28 9.800 4.338 -1.515 1.00 0.00 N ATOM 416 CZ ARG A 28 10.451 3.962 -2.601 1.00 0.00 C ATOM 417 NH1 ARG A 28 10.004 3.063 -3.430 1.00 0.00 N ATOM 418 NH2 ARG A 28 11.592 4.484 -2.934 1.00 0.00 N ATOM 0 H ARG A 28 6.333 3.379 1.378 1.00 0.00 H new ATOM 0 HA ARG A 28 9.148 3.208 1.693 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.508 5.756 1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.172 5.558 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.667 4.669 -0.238 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.823 5.888 -0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.561 2.953 -0.524 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.866 3.645 -1.976 1.00 0.00 H new ATOM 0 HE ARG A 28 10.267 5.012 -0.908 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.107 2.610 -3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.551 2.812 -4.254 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.012 5.207 -2.350 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.069 4.171 -3.780 1.00 0.00 H new ATOM 432 N GLU A 29 7.476 4.439 4.270 1.00 0.00 N ATOM 433 CA GLU A 29 7.510 4.868 5.649 1.00 0.00 C ATOM 434 C GLU A 29 7.777 3.718 6.641 1.00 0.00 C ATOM 435 O GLU A 29 8.511 3.903 7.614 1.00 0.00 O ATOM 436 CB GLU A 29 6.139 5.530 5.860 1.00 0.00 C ATOM 437 CG GLU A 29 6.034 6.107 7.250 1.00 0.00 C ATOM 438 CD GLU A 29 4.758 6.952 7.431 1.00 0.00 C ATOM 439 OE1 GLU A 29 3.690 6.387 7.774 1.00 0.00 O ATOM 440 OE2 GLU A 29 4.816 8.193 7.243 1.00 0.00 O ATOM 0 H GLU A 29 6.525 4.377 3.906 1.00 0.00 H new ATOM 0 HA GLU A 29 8.338 5.550 5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.993 6.318 5.122 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.348 4.797 5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.039 5.297 7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.909 6.724 7.453 1.00 0.00 H new ATOM 447 N VAL A 30 7.202 2.533 6.396 1.00 0.00 N ATOM 448 CA VAL A 30 7.187 1.401 7.346 1.00 0.00 C ATOM 449 C VAL A 30 8.142 0.275 6.947 1.00 0.00 C ATOM 450 O VAL A 30 8.749 -0.345 7.822 1.00 0.00 O ATOM 451 CB VAL A 30 5.747 0.868 7.538 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.660 -0.224 8.611 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.789 1.992 7.958 1.00 0.00 C ATOM 0 H VAL A 30 6.725 2.326 5.519 1.00 0.00 H new ATOM 0 HA VAL A 30 7.549 1.786 8.299 1.00 0.00 H new ATOM 0 HB VAL A 30 5.462 0.453 6.571 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.628 -0.561 8.704 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.292 -1.065 8.326 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.998 0.177 9.567 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.785 1.586 8.085 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.127 2.425 8.899 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.774 2.764 7.188 1.00 0.00 H new ATOM 463 N HIS A 31 8.317 0.025 5.646 1.00 0.00 N ATOM 464 CA HIS A 31 9.178 -1.057 5.139 1.00 0.00 C ATOM 465 C HIS A 31 10.494 -0.552 4.519 1.00 0.00 C ATOM 466 O HIS A 31 11.439 -1.329 4.362 1.00 0.00 O ATOM 467 CB HIS A 31 8.379 -1.934 4.165 1.00 0.00 C ATOM 468 CG HIS A 31 7.114 -2.521 4.748 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.009 -3.265 5.900 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.871 -2.495 4.177 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.739 -3.679 6.025 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.985 -3.225 4.996 1.00 0.00 N ATOM 0 H HIS A 31 7.866 0.567 4.909 1.00 0.00 H new ATOM 0 HA HIS A 31 9.486 -1.662 5.992 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.119 -1.339 3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.017 -2.747 3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.612 -1.999 3.254 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.369 -4.290 6.835 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.988 -3.378 4.845 1.00 0.00 H new ATOM 480 N GLY A 32 10.586 0.744 4.193 1.00 0.00 N ATOM 481 CA GLY A 32 11.807 1.397 3.708 1.00 0.00 C ATOM 482 C GLY A 32 12.351 0.864 2.375 1.00 0.00 C ATOM 483 O GLY A 32 13.568 0.841 2.179 1.00 0.00 O ATOM 0 H GLY A 32 9.793 1.382 4.261 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.611 2.464 3.601 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.582 1.290 4.467 1.00 0.00 H new