USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot 72:sc= 0.408 USER MOD Set 1.2: A 6 CYS SG : rot -47:sc= -0.365 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -2.26 K(o=-1.6,f=-5.7) USER MOD Set 1.4: A 20 GLN : amide:sc= 0.931 K(o=-1.6,f=-2.3) USER MOD Set 1.5: A 23 HIS : no HD1:sc= -0.327 K(o=-1.6,f=-4.5) USER MOD Set 2.1: A 13 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.097) USER MOD Set 2.2: A 17 SER OG : rot 42:sc= 1.2 USER MOD Single : A 1 TYR N :NH3+ 148:sc= 0.209 (180deg=-0.285) USER MOD Single : A 1 TYR OH : rot 129:sc= 1.22 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 85:sc= 1.13 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= -0.0253 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 5.861 -2.534 1.749 1.00 0.00 N ATOM 8 CA TYR A 1 5.683 -3.016 3.114 1.00 0.00 C ATOM 9 C TYR A 1 4.452 -3.913 3.236 1.00 0.00 C ATOM 10 O TYR A 1 3.744 -4.187 2.264 1.00 0.00 O ATOM 11 CB TYR A 1 5.630 -1.825 4.084 1.00 0.00 C ATOM 12 CG TYR A 1 6.892 -0.987 4.088 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.071 -1.522 4.641 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.913 0.293 3.503 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.279 -0.812 4.551 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.119 1.008 3.434 1.00 0.00 C ATOM 17 CZ TYR A 1 9.309 0.435 3.908 1.00 0.00 C ATOM 18 OH TYR A 1 10.503 1.026 3.635 1.00 0.00 O ATOM 0 H1 TYR A 1 6.291 -1.587 1.768 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.482 -3.186 1.229 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.937 -2.484 1.275 1.00 0.00 H new ATOM 0 HA TYR A 1 6.540 -3.634 3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.784 -1.190 3.821 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.448 -2.197 5.092 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.046 -2.482 5.136 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.004 0.724 3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.182 -1.224 4.975 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.131 2.003 3.014 1.00 0.00 H new ATOM 0 HH TYR A 1 10.531 1.286 2.690 1.00 0.00 H new ATOM 28 N LYS A 2 4.205 -4.379 4.459 1.00 0.00 N ATOM 29 CA LYS A 2 3.107 -5.274 4.766 1.00 0.00 C ATOM 30 C LYS A 2 1.770 -4.525 4.711 1.00 0.00 C ATOM 31 O LYS A 2 1.187 -4.204 5.742 1.00 0.00 O ATOM 32 CB LYS A 2 3.367 -5.933 6.130 1.00 0.00 C ATOM 33 CG LYS A 2 2.361 -7.056 6.430 1.00 0.00 C ATOM 34 CD LYS A 2 2.732 -7.844 7.695 1.00 0.00 C ATOM 35 CE LYS A 2 2.659 -6.987 8.964 1.00 0.00 C ATOM 36 NZ LYS A 2 2.893 -7.800 10.169 1.00 0.00 N ATOM 0 H LYS A 2 4.774 -4.138 5.271 1.00 0.00 H new ATOM 0 HA LYS A 2 3.043 -6.065 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.379 -6.338 6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.311 -5.178 6.914 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.366 -6.628 6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.315 -7.737 5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.061 -8.697 7.798 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.741 -8.243 7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.400 -6.189 8.911 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.681 -6.510 9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.838 -7.194 11.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.171 -8.546 10.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.836 -8.235 10.116 1.00 0.00 H new ATOM 50 N CYS A 3 1.276 -4.261 3.495 1.00 0.00 N ATOM 51 CA CYS A 3 -0.022 -3.619 3.285 1.00 0.00 C ATOM 52 C CYS A 3 -1.141 -4.453 3.925 1.00 0.00 C ATOM 53 O CYS A 3 -2.201 -3.924 4.250 1.00 0.00 O ATOM 54 CB CYS A 3 -0.272 -3.362 1.787 1.00 0.00 C ATOM 55 SG CYS A 3 -2.014 -3.368 1.287 1.00 0.00 S ATOM 0 H CYS A 3 1.767 -4.488 2.630 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.017 -2.646 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.163 -2.398 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.258 -4.120 1.211 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.598 -2.297 1.735 1.00 0.00 H new ATOM 60 N GLY A 4 -0.930 -5.760 4.108 1.00 0.00 N ATOM 61 CA GLY A 4 -1.905 -6.641 4.736 1.00 0.00 C ATOM 62 C GLY A 4 -2.919 -7.120 3.708 1.00 0.00 C ATOM 63 O GLY A 4 -3.153 -8.316 3.570 1.00 0.00 O ATOM 0 H GLY A 4 -0.073 -6.233 3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.398 -7.496 5.183 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.415 -6.115 5.543 1.00 0.00 H new ATOM 67 N LEU A 5 -3.518 -6.178 2.978 1.00 0.00 N ATOM 68 CA LEU A 5 -4.513 -6.494 1.969 1.00 0.00 C ATOM 69 C LEU A 5 -3.871 -7.062 0.697 1.00 0.00 C ATOM 70 O LEU A 5 -4.567 -7.721 -0.073 1.00 0.00 O ATOM 71 CB LEU A 5 -5.390 -5.269 1.668 1.00 0.00 C ATOM 72 CG LEU A 5 -6.270 -4.842 2.861 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.530 -3.949 3.868 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.488 -4.065 2.353 1.00 0.00 C ATOM 0 H LEU A 5 -3.324 -5.181 3.074 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.159 -7.275 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.750 -4.435 1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.030 -5.490 0.814 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.561 -5.761 3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.204 -3.684 4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.671 -4.487 4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.190 -3.042 3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.107 -3.765 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.155 -3.178 1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.070 -4.698 1.684 1.00 0.00 H new ATOM 86 N CYS A 6 -2.571 -6.829 0.454 1.00 0.00 N ATOM 87 CA CYS A 6 -1.914 -7.364 -0.748 1.00 0.00 C ATOM 88 C CYS A 6 -0.378 -7.369 -0.724 1.00 0.00 C ATOM 89 O CYS A 6 0.225 -8.107 -1.497 1.00 0.00 O ATOM 90 CB CYS A 6 -2.377 -6.629 -2.006 1.00 0.00 C ATOM 91 SG CYS A 6 -1.613 -5.014 -2.219 1.00 0.00 S ATOM 0 H CYS A 6 -1.963 -6.282 1.064 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.225 -8.409 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.156 -7.244 -2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.460 -6.507 -1.968 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.663 -4.359 -1.097 1.00 0.00 H new ATOM 96 N GLU A 7 0.252 -6.564 0.140 1.00 0.00 N ATOM 97 CA GLU A 7 1.703 -6.453 0.303 1.00 0.00 C ATOM 98 C GLU A 7 2.528 -6.517 -0.993 1.00 0.00 C ATOM 99 O GLU A 7 3.452 -7.319 -1.117 1.00 0.00 O ATOM 100 CB GLU A 7 2.218 -7.376 1.423 1.00 0.00 C ATOM 101 CG GLU A 7 1.681 -8.819 1.409 1.00 0.00 C ATOM 102 CD GLU A 7 0.265 -8.941 1.968 1.00 0.00 C ATOM 103 OE1 GLU A 7 0.002 -8.261 2.984 1.00 0.00 O ATOM 104 OE2 GLU A 7 -0.530 -9.694 1.366 1.00 0.00 O ATOM 0 H GLU A 7 -0.259 -5.947 0.771 1.00 0.00 H new ATOM 0 HA GLU A 7 1.875 -5.427 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.306 -7.414 1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.966 -6.925 2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.694 -9.194 0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.350 -9.454 1.990 1.00 0.00 H new ATOM 111 N ARG A 8 2.218 -5.638 -1.950 1.00 0.00 N ATOM 112 CA ARG A 8 2.978 -5.530 -3.184 1.00 0.00 C ATOM 113 C ARG A 8 4.268 -4.760 -2.875 1.00 0.00 C ATOM 114 O ARG A 8 4.339 -3.977 -1.927 1.00 0.00 O ATOM 115 CB ARG A 8 2.150 -4.823 -4.260 1.00 0.00 C ATOM 116 CG ARG A 8 0.972 -5.674 -4.752 1.00 0.00 C ATOM 117 CD ARG A 8 -0.091 -4.788 -5.415 1.00 0.00 C ATOM 118 NE ARG A 8 0.460 -3.997 -6.522 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.193 -3.008 -7.145 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.447 -2.702 -6.802 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.413 -2.313 -8.108 1.00 0.00 N ATOM 0 H ARG A 8 1.435 -4.987 -1.885 1.00 0.00 H new ATOM 0 HA ARG A 8 3.226 -6.519 -3.570 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.772 -3.881 -3.862 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.793 -4.577 -5.105 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.327 -6.420 -5.463 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.532 -6.215 -3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.903 -5.413 -5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.520 -4.118 -4.670 1.00 0.00 H new ATOM 0 HE ARG A 8 1.405 -4.216 -6.838 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.914 -3.223 -6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.937 -1.947 -7.282 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.374 -2.535 -8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.084 -1.559 -8.583 1.00 0.00 H new ATOM 135 N SER A 9 5.292 -5.000 -3.688 1.00 0.00 N ATOM 136 CA SER A 9 6.627 -4.439 -3.545 1.00 0.00 C ATOM 137 C SER A 9 6.712 -2.949 -3.900 1.00 0.00 C ATOM 138 O SER A 9 7.179 -2.601 -4.982 1.00 0.00 O ATOM 139 CB SER A 9 7.575 -5.257 -4.432 1.00 0.00 C ATOM 140 OG SER A 9 7.334 -6.640 -4.244 1.00 0.00 O ATOM 0 H SER A 9 5.209 -5.616 -4.497 1.00 0.00 H new ATOM 0 HA SER A 9 6.910 -4.500 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.428 -4.992 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.611 -5.022 -4.186 1.00 0.00 H new ATOM 0 HG SER A 9 7.940 -7.158 -4.814 1.00 0.00 H new ATOM 146 N PHE A 10 6.292 -2.071 -2.988 1.00 0.00 N ATOM 147 CA PHE A 10 6.377 -0.624 -3.174 1.00 0.00 C ATOM 148 C PHE A 10 7.670 -0.082 -2.570 1.00 0.00 C ATOM 149 O PHE A 10 8.294 0.801 -3.150 1.00 0.00 O ATOM 150 CB PHE A 10 5.181 0.078 -2.525 1.00 0.00 C ATOM 151 CG PHE A 10 3.872 -0.187 -3.231 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.628 0.409 -4.483 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.930 -1.076 -2.685 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.471 0.077 -5.207 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.756 -1.373 -3.390 1.00 0.00 C ATOM 156 CZ PHE A 10 1.546 -0.834 -4.671 1.00 0.00 C ATOM 0 H PHE A 10 5.882 -2.346 -2.096 1.00 0.00 H new ATOM 0 HA PHE A 10 6.368 -0.424 -4.245 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.098 -0.247 -1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.365 1.152 -2.509 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.331 1.122 -4.887 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.111 -1.530 -1.722 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.293 0.522 -6.175 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.011 -2.018 -2.948 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.675 -1.120 -5.242 1.00 0.00 H new ATOM 166 N VAL A 11 8.031 -0.581 -1.381 1.00 0.00 N ATOM 167 CA VAL A 11 9.173 -0.304 -0.500 1.00 0.00 C ATOM 168 C VAL A 11 9.241 1.136 0.015 1.00 0.00 C ATOM 169 O VAL A 11 9.835 1.416 1.054 1.00 0.00 O ATOM 170 CB VAL A 11 10.499 -0.846 -1.056 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.356 -2.345 -1.330 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.970 -0.156 -2.337 1.00 0.00 C ATOM 0 H VAL A 11 7.440 -1.294 -0.953 1.00 0.00 H new ATOM 0 HA VAL A 11 8.985 -0.882 0.405 1.00 0.00 H new ATOM 0 HB VAL A 11 11.252 -0.642 -0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.295 -2.734 -1.725 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.110 -2.863 -0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.561 -2.508 -2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.912 -0.597 -2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.220 -0.285 -3.117 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.115 0.907 -2.146 1.00 0.00 H new ATOM 182 N GLU A 12 8.622 2.047 -0.718 1.00 0.00 N ATOM 183 CA GLU A 12 8.496 3.449 -0.448 1.00 0.00 C ATOM 184 C GLU A 12 7.181 3.687 0.306 1.00 0.00 C ATOM 185 O GLU A 12 6.095 3.506 -0.248 1.00 0.00 O ATOM 186 CB GLU A 12 8.537 4.097 -1.829 1.00 0.00 C ATOM 187 CG GLU A 12 8.945 5.554 -1.761 1.00 0.00 C ATOM 188 CD GLU A 12 7.840 6.436 -1.206 1.00 0.00 C ATOM 189 OE1 GLU A 12 6.831 6.582 -1.926 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.983 6.910 -0.056 1.00 0.00 O ATOM 0 H GLU A 12 8.159 1.790 -1.590 1.00 0.00 H new ATOM 0 HA GLU A 12 9.277 3.868 0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.237 3.554 -2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.555 4.017 -2.296 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.833 5.652 -1.137 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.217 5.900 -2.758 1.00 0.00 H new ATOM 197 N LYS A 13 7.284 4.088 1.575 1.00 0.00 N ATOM 198 CA LYS A 13 6.155 4.350 2.456 1.00 0.00 C ATOM 199 C LYS A 13 5.056 5.178 1.785 1.00 0.00 C ATOM 200 O LYS A 13 3.905 4.749 1.763 1.00 0.00 O ATOM 201 CB LYS A 13 6.658 5.017 3.747 1.00 0.00 C ATOM 202 CG LYS A 13 5.538 5.387 4.736 1.00 0.00 C ATOM 203 CD LYS A 13 4.745 4.161 5.212 1.00 0.00 C ATOM 204 CE LYS A 13 3.668 4.551 6.230 1.00 0.00 C ATOM 205 NZ LYS A 13 2.627 5.396 5.618 1.00 0.00 N ATOM 0 H LYS A 13 8.185 4.243 2.027 1.00 0.00 H new ATOM 0 HA LYS A 13 5.692 3.394 2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.359 4.345 4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.212 5.919 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.972 5.892 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.858 6.094 4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.279 3.673 4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.426 3.437 5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.212 3.651 6.642 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.128 5.084 7.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.840 5.516 6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.028 6.327 5.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.278 4.942 4.750 1.00 0.00 H new ATOM 219 N SER A 14 5.393 6.357 1.250 1.00 0.00 N ATOM 220 CA SER A 14 4.412 7.239 0.627 1.00 0.00 C ATOM 221 C SER A 14 3.570 6.481 -0.406 1.00 0.00 C ATOM 222 O SER A 14 2.339 6.508 -0.352 1.00 0.00 O ATOM 223 CB SER A 14 5.091 8.484 0.040 1.00 0.00 C ATOM 224 OG SER A 14 6.226 8.840 0.811 1.00 0.00 O ATOM 0 H SER A 14 6.346 6.720 1.239 1.00 0.00 H new ATOM 0 HA SER A 14 3.722 7.590 1.394 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.390 8.291 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.385 9.314 0.017 1.00 0.00 H new ATOM 0 HG SER A 14 7.001 8.322 0.510 1.00 0.00 H new ATOM 230 N ALA A 15 4.243 5.790 -1.330 1.00 0.00 N ATOM 231 CA ALA A 15 3.601 4.989 -2.358 1.00 0.00 C ATOM 232 C ALA A 15 2.728 3.907 -1.723 1.00 0.00 C ATOM 233 O ALA A 15 1.632 3.659 -2.210 1.00 0.00 O ATOM 234 CB ALA A 15 4.646 4.365 -3.286 1.00 0.00 C ATOM 0 H ALA A 15 5.262 5.776 -1.380 1.00 0.00 H new ATOM 0 HA ALA A 15 2.962 5.640 -2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.145 3.769 -4.049 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.225 5.155 -3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.312 3.726 -2.706 1.00 0.00 H new ATOM 240 N LEU A 16 3.184 3.264 -0.646 1.00 0.00 N ATOM 241 CA LEU A 16 2.433 2.233 0.031 1.00 0.00 C ATOM 242 C LEU A 16 1.115 2.815 0.567 1.00 0.00 C ATOM 243 O LEU A 16 0.041 2.252 0.332 1.00 0.00 O ATOM 244 CB LEU A 16 3.359 1.668 1.115 1.00 0.00 C ATOM 245 CG LEU A 16 2.952 0.337 1.729 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.603 0.413 2.419 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.887 -0.790 0.707 1.00 0.00 C ATOM 0 H LEU A 16 4.093 3.454 -0.225 1.00 0.00 H new ATOM 0 HA LEU A 16 2.133 1.419 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.356 1.556 0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.436 2.404 1.916 1.00 0.00 H new ATOM 0 HG LEU A 16 3.733 0.120 2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.355 -0.561 2.842 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.643 1.155 3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.840 0.699 1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.592 -1.715 1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.156 -0.542 -0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.867 -0.922 0.248 1.00 0.00 H new ATOM 259 N SER A 17 1.178 3.947 1.277 1.00 0.00 N ATOM 260 CA SER A 17 -0.025 4.595 1.789 1.00 0.00 C ATOM 261 C SER A 17 -0.936 4.979 0.620 1.00 0.00 C ATOM 262 O SER A 17 -2.133 4.698 0.639 1.00 0.00 O ATOM 263 CB SER A 17 0.333 5.804 2.662 1.00 0.00 C ATOM 264 OG SER A 17 1.575 6.371 2.295 1.00 0.00 O ATOM 0 H SER A 17 2.047 4.428 1.507 1.00 0.00 H new ATOM 0 HA SER A 17 -0.567 3.898 2.428 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.450 6.558 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.368 5.499 3.708 1.00 0.00 H new ATOM 0 HG SER A 17 1.643 6.406 1.318 1.00 0.00 H new ATOM 270 N ARG A 18 -0.366 5.610 -0.409 1.00 0.00 N ATOM 271 CA ARG A 18 -1.099 6.016 -1.601 1.00 0.00 C ATOM 272 C ARG A 18 -1.814 4.803 -2.203 1.00 0.00 C ATOM 273 O ARG A 18 -2.983 4.879 -2.575 1.00 0.00 O ATOM 274 CB ARG A 18 -0.107 6.622 -2.600 1.00 0.00 C ATOM 275 CG ARG A 18 -0.776 7.247 -3.832 1.00 0.00 C ATOM 276 CD ARG A 18 0.264 7.432 -4.943 1.00 0.00 C ATOM 277 NE ARG A 18 1.423 8.206 -4.470 1.00 0.00 N ATOM 278 CZ ARG A 18 2.689 8.066 -4.892 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.998 7.215 -5.872 1.00 0.00 N ATOM 280 NH2 ARG A 18 3.656 8.787 -4.322 1.00 0.00 N ATOM 0 H ARG A 18 0.624 5.853 -0.435 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.854 6.762 -1.351 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.485 7.384 -2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.585 5.846 -2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.587 6.608 -4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.218 8.208 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.596 6.457 -5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.194 7.941 -5.791 1.00 0.00 H new ATOM 0 HE ARG A 18 1.248 8.913 -3.756 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.266 6.658 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.966 7.122 -6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.431 9.439 -3.571 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.621 8.686 -4.637 1.00 0.00 H new ATOM 294 N HIS A 19 -1.110 3.673 -2.296 1.00 0.00 N ATOM 295 CA HIS A 19 -1.633 2.455 -2.869 1.00 0.00 C ATOM 296 C HIS A 19 -2.895 1.966 -2.152 1.00 0.00 C ATOM 297 O HIS A 19 -3.725 1.325 -2.798 1.00 0.00 O ATOM 298 CB HIS A 19 -0.502 1.422 -2.935 1.00 0.00 C ATOM 299 CG HIS A 19 -1.007 0.017 -2.933 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.757 -0.575 -3.925 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.076 -0.770 -1.820 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.274 -1.697 -3.405 1.00 0.00 C ATOM 303 NE2 HIS A 19 -1.904 -1.839 -2.126 1.00 0.00 N ATOM 0 H HIS A 19 -0.148 3.589 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.975 2.640 -3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.087 1.591 -3.836 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.166 1.565 -2.086 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.893 -0.226 -4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.579 -0.593 -0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.902 -2.391 -3.943 1.00 0.00 H new ATOM 311 N GLN A 20 -3.093 2.250 -0.856 1.00 0.00 N ATOM 312 CA GLN A 20 -4.296 1.766 -0.191 1.00 0.00 C ATOM 313 C GLN A 20 -5.568 2.133 -0.949 1.00 0.00 C ATOM 314 O GLN A 20 -6.539 1.389 -0.860 1.00 0.00 O ATOM 315 CB GLN A 20 -4.380 2.224 1.264 1.00 0.00 C ATOM 316 CG GLN A 20 -3.130 1.861 2.060 1.00 0.00 C ATOM 317 CD GLN A 20 -2.773 0.393 1.942 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.468 -0.476 2.459 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.680 0.114 1.246 1.00 0.00 N ATOM 0 H GLN A 20 -2.457 2.793 -0.271 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.217 0.679 -0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.526 3.304 1.295 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.252 1.771 1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.292 2.465 1.710 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.286 2.110 3.110 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.132 0.869 0.833 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.387 -0.855 1.123 1.00 0.00 H new ATOM 328 N ARG A 21 -5.565 3.239 -1.705 1.00 0.00 N ATOM 329 CA ARG A 21 -6.697 3.679 -2.511 1.00 0.00 C ATOM 330 C ARG A 21 -7.354 2.540 -3.306 1.00 0.00 C ATOM 331 O ARG A 21 -8.566 2.594 -3.503 1.00 0.00 O ATOM 332 CB ARG A 21 -6.275 4.826 -3.446 1.00 0.00 C ATOM 333 CG ARG A 21 -6.465 6.244 -2.874 1.00 0.00 C ATOM 334 CD ARG A 21 -5.811 6.504 -1.510 1.00 0.00 C ATOM 335 NE ARG A 21 -6.636 5.991 -0.407 1.00 0.00 N ATOM 336 CZ ARG A 21 -6.189 5.631 0.803 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.909 5.785 1.141 1.00 0.00 N ATOM 338 NH2 ARG A 21 -7.034 5.098 1.684 1.00 0.00 N ATOM 0 H ARG A 21 -4.758 3.860 -1.770 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.454 4.041 -1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.224 4.694 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.844 4.746 -4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.066 6.962 -3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.534 6.441 -2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.829 6.031 -1.481 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.654 7.575 -1.380 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.638 5.901 -0.578 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.249 6.184 0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.589 5.504 2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.014 4.966 1.435 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.701 4.821 2.607 1.00 0.00 H new ATOM 352 N VAL A 22 -6.607 1.521 -3.762 1.00 0.00 N ATOM 353 CA VAL A 22 -7.239 0.443 -4.526 1.00 0.00 C ATOM 354 C VAL A 22 -8.270 -0.326 -3.686 1.00 0.00 C ATOM 355 O VAL A 22 -9.272 -0.795 -4.220 1.00 0.00 O ATOM 356 CB VAL A 22 -6.230 -0.532 -5.177 1.00 0.00 C ATOM 357 CG1 VAL A 22 -4.947 0.122 -5.679 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.784 -1.666 -4.255 1.00 0.00 C ATOM 0 H VAL A 22 -5.602 1.424 -3.620 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.760 0.942 -5.343 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.811 -0.915 -6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.300 -0.637 -6.119 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.191 0.872 -6.431 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.431 0.599 -4.845 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.078 -2.307 -4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.304 -1.248 -3.370 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.652 -2.253 -3.954 1.00 0.00 H new ATOM 368 N HIS A 23 -8.010 -0.475 -2.382 1.00 0.00 N ATOM 369 CA HIS A 23 -8.857 -1.232 -1.463 1.00 0.00 C ATOM 370 C HIS A 23 -9.722 -0.291 -0.632 1.00 0.00 C ATOM 371 O HIS A 23 -10.936 -0.449 -0.538 1.00 0.00 O ATOM 372 CB HIS A 23 -7.989 -2.048 -0.490 1.00 0.00 C ATOM 373 CG HIS A 23 -6.693 -2.589 -1.030 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.560 -3.683 -1.851 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.438 -2.181 -0.654 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.247 -3.930 -1.975 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.527 -3.091 -1.216 1.00 0.00 N ATOM 0 H HIS A 23 -7.191 -0.065 -1.932 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.486 -1.891 -2.061 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.763 -1.420 0.372 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.583 -2.887 -0.126 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.197 -1.324 -0.043 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.826 -4.702 -2.602 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.517 -3.110 -1.075 1.00 0.00 H new ATOM 385 N LYS A 24 -9.021 0.668 -0.028 1.00 0.00 N ATOM 386 CA LYS A 24 -9.416 1.710 0.892 1.00 0.00 C ATOM 387 C LYS A 24 -9.262 1.159 2.311 1.00 0.00 C ATOM 388 O LYS A 24 -9.980 0.244 2.708 1.00 0.00 O ATOM 389 CB LYS A 24 -10.821 2.283 0.628 1.00 0.00 C ATOM 390 CG LYS A 24 -11.021 2.826 -0.798 1.00 0.00 C ATOM 391 CD LYS A 24 -10.398 4.211 -1.021 1.00 0.00 C ATOM 392 CE LYS A 24 -11.164 5.360 -0.350 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.548 5.468 -0.848 1.00 0.00 N ATOM 0 H LYS A 24 -8.019 0.730 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.763 2.571 0.747 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -11.560 1.504 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.014 3.085 1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.588 2.123 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -12.089 2.878 -1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.375 4.202 -0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.341 4.404 -2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.178 5.205 0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.640 6.299 -0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.946 6.388 -0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.551 5.387 -1.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.125 4.705 -0.439 1.00 0.00 H new