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= 2.24 USER MOD Set 1.2: A 13 CYS SG : rot -39:sc= 1.27 USER MOD Set 1.3: A 26 HIS : no HE2:sc= -0.111 K(o=2.9,f=-2.5) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.503 K(o=2.9,f=-3) 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= 0.0678 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 -6.898 -1.840 -1.848 1.00 0.00 N ATOM 69 CA TYR A 8 -5.511 -2.279 -2.083 1.00 0.00 C ATOM 70 C TYR A 8 -4.899 -2.898 -0.819 1.00 0.00 C ATOM 71 O TYR A 8 -5.260 -2.512 0.291 1.00 0.00 O ATOM 72 CB TYR A 8 -4.677 -1.080 -2.566 1.00 0.00 C ATOM 73 CG TYR A 8 -5.218 -0.411 -3.817 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.242 0.550 -3.711 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.727 -0.777 -5.086 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.782 1.141 -4.869 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.259 -0.181 -6.247 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.289 0.781 -6.142 1.00 0.00 C ATOM 79 OH TYR A 8 -6.813 1.361 -7.256 1.00 0.00 O ATOM 0 HA TYR A 8 -5.511 -3.053 -2.851 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.625 -0.342 -1.766 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.657 -1.414 -2.758 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.614 0.835 -2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.943 -1.515 -5.169 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.574 1.870 -4.783 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.879 -0.460 -7.219 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.364 1.006 -8.052 1.00 0.00 H new ATOM 89 N VAL A 9 -3.973 -3.852 -0.962 1.00 0.00 N ATOM 90 CA VAL A 9 -3.323 -4.543 0.166 1.00 0.00 C ATOM 91 C VAL A 9 -1.804 -4.634 -0.035 1.00 0.00 C ATOM 92 O VAL A 9 -1.333 -4.879 -1.148 1.00 0.00 O ATOM 93 CB VAL A 9 -3.937 -5.942 0.395 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.409 -6.562 1.691 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.466 -5.914 0.520 1.00 0.00 C ATOM 0 H VAL A 9 -3.647 -4.173 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.504 -3.949 1.062 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.652 -6.525 -0.481 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.855 -7.547 1.831 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.325 -6.660 1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.670 -5.922 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.837 -6.927 0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.751 -5.286 1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.899 -5.509 -0.395 1.00 0.00 H new ATOM 105 N CYS A 10 -1.048 -4.465 1.052 1.00 0.00 N ATOM 106 CA CYS A 10 0.406 -4.601 1.107 1.00 0.00 C ATOM 107 C CYS A 10 0.876 -6.003 0.681 1.00 0.00 C ATOM 108 O CYS A 10 0.321 -7.020 1.099 1.00 0.00 O ATOM 109 CB CYS A 10 0.837 -4.222 2.532 1.00 0.00 C ATOM 110 SG CYS A 10 2.646 -4.113 2.705 1.00 0.00 S ATOM 0 H CYS A 10 -1.452 -4.219 1.956 1.00 0.00 H new ATOM 0 HA CYS A 10 0.884 -3.933 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.391 -3.265 2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.452 -4.962 3.234 1.00 0.00 H new ATOM 0 HG CYS A 10 2.965 -2.958 3.208 1.00 0.00 H new ATOM 115 N ALA A 11 1.926 -6.057 -0.137 1.00 0.00 N ATOM 116 CA ALA A 11 2.559 -7.305 -0.569 1.00 0.00 C ATOM 117 C ALA A 11 3.570 -7.851 0.465 1.00 0.00 C ATOM 118 O ALA A 11 4.101 -8.949 0.286 1.00 0.00 O ATOM 119 CB ALA A 11 3.196 -7.069 -1.945 1.00 0.00 C ATOM 0 H ALA A 11 2.368 -5.224 -0.525 1.00 0.00 H new ATOM 0 HA ALA A 11 1.800 -8.083 -0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.674 -7.987 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.425 -6.774 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.942 -6.278 -1.870 1.00 0.00 H new ATOM 125 N LEU A 12 3.849 -7.087 1.532 1.00 0.00 N ATOM 126 CA LEU A 12 4.897 -7.373 2.517 1.00 0.00 C ATOM 127 C LEU A 12 4.307 -7.775 3.881 1.00 0.00 C ATOM 128 O LEU A 12 4.650 -8.835 4.411 1.00 0.00 O ATOM 129 CB LEU A 12 5.835 -6.158 2.656 1.00 0.00 C ATOM 130 CG LEU A 12 6.517 -5.632 1.372 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.657 -4.678 0.531 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.734 -4.823 1.798 1.00 0.00 C ATOM 0 H LEU A 12 3.336 -6.230 1.737 1.00 0.00 H new ATOM 0 HA LEU A 12 5.474 -8.225 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.263 -5.339 3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.617 -6.417 3.370 1.00 0.00 H new ATOM 0 HG LEU A 12 6.735 -6.510 0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.218 -4.362 -0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.748 -5.190 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.394 -3.804 1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.241 -4.435 0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.416 -3.992 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.418 -5.461 2.358 1.00 0.00 H new ATOM 144 N CYS A 13 3.409 -6.940 4.423 1.00 0.00 N ATOM 145 CA CYS A 13 2.713 -7.155 5.711 1.00 0.00 C ATOM 146 C CYS A 13 1.199 -7.477 5.611 1.00 0.00 C ATOM 147 O CYS A 13 0.557 -7.766 6.627 1.00 0.00 O ATOM 148 CB CYS A 13 3.015 -6.013 6.690 1.00 0.00 C ATOM 149 SG CYS A 13 2.214 -4.455 6.219 1.00 0.00 S ATOM 0 H CYS A 13 3.135 -6.069 3.968 1.00 0.00 H new ATOM 0 HA CYS A 13 3.131 -8.078 6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.684 -6.299 7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.093 -5.861 6.743 1.00 0.00 H new ATOM 0 HG CYS A 13 2.266 -4.313 4.928 1.00 0.00 H new ATOM 154 N LEU A 14 0.632 -7.471 4.398 1.00 0.00 N ATOM 155 CA LEU A 14 -0.766 -7.826 4.089 1.00 0.00 C ATOM 156 C LEU A 14 -1.836 -6.945 4.787 1.00 0.00 C ATOM 157 O LEU A 14 -2.985 -7.355 4.977 1.00 0.00 O ATOM 158 CB LEU A 14 -0.977 -9.357 4.181 1.00 0.00 C ATOM 159 CG LEU A 14 -0.429 -10.160 2.981 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.088 -10.072 2.776 1.00 0.00 C ATOM 161 CD2 LEU A 14 -0.782 -11.639 3.169 1.00 0.00 C ATOM 0 H LEU A 14 1.157 -7.207 3.564 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.943 -7.564 3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.501 -9.721 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.044 -9.557 4.277 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.893 -9.714 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.373 -10.669 1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.373 -9.033 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.597 -10.451 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.399 -12.214 2.326 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.334 -12.006 4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.865 -11.751 3.222 1.00 0.00 H new ATOM 173 N LYS A 15 -1.473 -5.700 5.119 1.00 0.00 N ATOM 174 CA LYS A 15 -2.370 -4.627 5.592 1.00 0.00 C ATOM 175 C LYS A 15 -3.172 -3.990 4.448 1.00 0.00 C ATOM 176 O LYS A 15 -2.622 -3.766 3.369 1.00 0.00 O ATOM 177 CB LYS A 15 -1.501 -3.568 6.272 1.00 0.00 C ATOM 178 CG LYS A 15 -2.324 -2.451 6.936 1.00 0.00 C ATOM 179 CD LYS A 15 -1.458 -1.554 7.829 1.00 0.00 C ATOM 180 CE LYS A 15 -2.325 -0.430 8.412 1.00 0.00 C ATOM 181 NZ LYS A 15 -1.566 0.416 9.369 1.00 0.00 N ATOM 0 H LYS A 15 -0.501 -5.394 5.064 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.098 -5.051 6.284 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.876 -4.048 7.025 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.830 -3.128 5.534 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.800 -1.844 6.166 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.122 -2.894 7.532 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.015 -2.141 8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.635 -1.132 7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.707 0.191 7.602 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.189 -0.863 8.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.187 1.163 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.223 -0.172 10.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.756 0.850 8.882 1.00 0.00 H new ATOM 195 N LYS A 16 -4.447 -3.662 4.688 1.00 0.00 N ATOM 196 CA LYS A 16 -5.387 -3.104 3.693 1.00 0.00 C ATOM 197 C LYS A 16 -5.484 -1.570 3.726 1.00 0.00 C ATOM 198 O LYS A 16 -5.357 -0.951 4.783 1.00 0.00 O ATOM 199 CB LYS A 16 -6.744 -3.807 3.867 1.00 0.00 C ATOM 200 CG LYS A 16 -7.747 -3.453 2.759 1.00 0.00 C ATOM 201 CD LYS A 16 -8.942 -4.411 2.786 1.00 0.00 C ATOM 202 CE LYS A 16 -9.886 -4.166 1.602 1.00 0.00 C ATOM 203 NZ LYS A 16 -10.651 -2.899 1.741 1.00 0.00 N ATOM 0 H LYS A 16 -4.872 -3.779 5.608 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.004 -3.306 2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.590 -4.886 3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.167 -3.535 4.834 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.093 -2.428 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.256 -3.503 1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.585 -5.441 2.761 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.489 -4.286 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.307 -4.139 0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.582 -5.000 1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.274 -2.778 0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.225 -2.933 2.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.990 -2.098 1.795 1.00 0.00 H new ATOM 217 N PHE A 17 -5.739 -0.976 2.557 1.00 0.00 N ATOM 218 CA PHE A 17 -5.746 0.467 2.277 1.00 0.00 C ATOM 219 C PHE A 17 -6.870 0.891 1.315 1.00 0.00 C ATOM 220 O PHE A 17 -7.324 0.118 0.466 1.00 0.00 O ATOM 221 CB PHE A 17 -4.385 0.874 1.681 1.00 0.00 C ATOM 222 CG PHE A 17 -3.235 0.729 2.656 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.975 1.751 3.585 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.468 -0.451 2.671 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.962 1.587 4.545 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.456 -0.613 3.631 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.215 0.398 4.574 1.00 0.00 C ATOM 0 H PHE A 17 -5.961 -1.524 1.725 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.928 0.976 3.223 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.185 0.263 0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.439 1.910 1.345 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.554 2.662 3.561 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.657 -1.229 1.947 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.759 2.372 5.258 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.863 -1.516 3.644 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.452 0.261 5.326 1.00 0.00 H new ATOM 237 N VAL A 18 -7.273 2.163 1.421 1.00 0.00 N ATOM 238 CA VAL A 18 -8.300 2.813 0.580 1.00 0.00 C ATOM 239 C VAL A 18 -7.818 3.119 -0.850 1.00 0.00 C ATOM 240 O VAL A 18 -8.623 3.147 -1.783 1.00 0.00 O ATOM 241 CB VAL A 18 -8.815 4.084 1.300 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.727 5.147 1.534 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.999 4.739 0.581 1.00 0.00 C ATOM 0 H VAL A 18 -6.882 2.796 2.119 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.121 2.108 0.452 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.146 3.715 2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.162 6.007 2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.933 4.725 2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.314 5.462 0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.315 5.624 1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.699 5.027 -0.426 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.827 4.032 0.524 1.00 0.00 H new ATOM 253 N SER A 19 -6.510 3.326 -1.038 1.00 0.00 N ATOM 254 CA SER A 19 -5.892 3.739 -2.306 1.00 0.00 C ATOM 255 C SER A 19 -4.475 3.178 -2.449 1.00 0.00 C ATOM 256 O SER A 19 -3.763 2.992 -1.456 1.00 0.00 O ATOM 257 CB SER A 19 -5.879 5.272 -2.387 1.00 0.00 C ATOM 258 OG SER A 19 -5.142 5.736 -3.507 1.00 0.00 O ATOM 0 H SER A 19 -5.829 3.207 -0.288 1.00 0.00 H new ATOM 0 HA SER A 19 -6.482 3.336 -3.129 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.903 5.641 -2.448 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.447 5.680 -1.473 1.00 0.00 H new ATOM 0 HG SER A 19 -5.158 6.716 -3.526 1.00 0.00 H new ATOM 264 N SER A 20 -4.032 2.963 -3.690 1.00 0.00 N ATOM 265 CA SER A 20 -2.652 2.592 -4.016 1.00 0.00 C ATOM 266 C SER A 20 -1.643 3.651 -3.558 1.00 0.00 C ATOM 267 O SER A 20 -0.529 3.300 -3.181 1.00 0.00 O ATOM 268 CB SER A 20 -2.513 2.356 -5.523 1.00 0.00 C ATOM 269 OG SER A 20 -2.889 3.512 -6.257 1.00 0.00 O ATOM 0 H SER A 20 -4.632 3.043 -4.511 1.00 0.00 H new ATOM 0 HA SER A 20 -2.428 1.672 -3.477 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.483 2.090 -5.759 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.136 1.513 -5.821 1.00 0.00 H new ATOM 0 HG SER A 20 -2.790 3.337 -7.216 1.00 0.00 H new ATOM 275 N ILE A 21 -2.031 4.930 -3.496 1.00 0.00 N ATOM 276 CA ILE A 21 -1.179 6.025 -2.999 1.00 0.00 C ATOM 277 C ILE A 21 -0.907 5.880 -1.494 1.00 0.00 C ATOM 278 O ILE A 21 0.240 5.994 -1.054 1.00 0.00 O ATOM 279 CB ILE A 21 -1.823 7.390 -3.335 1.00 0.00 C ATOM 280 CG1 ILE A 21 -2.086 7.587 -4.846 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.965 8.541 -2.783 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.857 7.465 -5.761 1.00 0.00 C ATOM 0 H ILE A 21 -2.956 5.241 -3.792 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.213 5.971 -3.501 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.798 7.399 -2.849 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.827 6.854 -5.165 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.528 8.572 -4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.433 9.494 -3.029 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.882 8.446 -1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.029 8.500 -3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.158 7.621 -6.797 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.119 8.216 -5.481 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.422 6.471 -5.655 1.00 0.00 H new ATOM 294 N ARG A 22 -1.943 5.557 -0.705 1.00 0.00 N ATOM 295 CA ARG A 22 -1.826 5.303 0.744 1.00 0.00 C ATOM 296 C ARG A 22 -0.926 4.096 1.018 1.00 0.00 C ATOM 297 O ARG A 22 -0.080 4.148 1.911 1.00 0.00 O ATOM 298 CB ARG A 22 -3.220 5.080 1.361 1.00 0.00 C ATOM 299 CG ARG A 22 -4.183 6.275 1.241 1.00 0.00 C ATOM 300 CD ARG A 22 -3.782 7.524 2.027 1.00 0.00 C ATOM 301 NE ARG A 22 -3.597 7.264 3.472 1.00 0.00 N ATOM 302 CZ ARG A 22 -4.526 7.252 4.412 1.00 0.00 C ATOM 303 NH1 ARG A 22 -5.785 7.474 4.154 1.00 0.00 N ATOM 304 NH2 ARG A 22 -4.204 7.010 5.650 1.00 0.00 N ATOM 0 H ARG A 22 -2.896 5.463 -1.056 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.371 6.179 1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.678 4.214 0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.099 4.835 2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.273 6.543 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.171 5.958 1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.856 7.924 1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.547 8.290 1.896 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.643 7.072 3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.084 7.666 3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.471 7.456 4.909 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.231 6.829 5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.924 7.002 6.372 1.00 0.00 H new ATOM 318 N LEU A 23 -1.055 3.047 0.201 1.00 0.00 N ATOM 319 CA LEU A 23 -0.229 1.849 0.268 1.00 0.00 C ATOM 320 C LEU A 23 1.232 2.138 -0.122 1.00 0.00 C ATOM 321 O LEU A 23 2.140 1.734 0.600 1.00 0.00 O ATOM 322 CB LEU A 23 -0.890 0.769 -0.608 1.00 0.00 C ATOM 323 CG LEU A 23 -0.010 -0.467 -0.844 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.427 -1.150 0.452 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.764 -1.483 -1.700 1.00 0.00 C ATOM 0 H LEU A 23 -1.754 3.011 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.173 1.484 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.822 0.455 -0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.151 1.206 -1.572 1.00 0.00 H new ATOM 0 HG LEU A 23 0.888 -0.114 -1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.046 -2.016 0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.000 -0.448 1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.453 -1.474 1.007 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.135 -2.358 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.678 -1.784 -1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.018 -1.033 -2.660 1.00 0.00 H new ATOM 337 N ARG A 24 1.483 2.876 -1.211 1.00 0.00 N ATOM 338 CA ARG A 24 2.846 3.238 -1.648 1.00 0.00 C ATOM 339 C ARG A 24 3.614 3.935 -0.531 1.00 0.00 C ATOM 340 O ARG A 24 4.691 3.484 -0.144 1.00 0.00 O ATOM 341 CB ARG A 24 2.783 4.147 -2.885 1.00 0.00 C ATOM 342 CG ARG A 24 2.547 3.353 -4.180 1.00 0.00 C ATOM 343 CD ARG A 24 2.197 4.297 -5.337 1.00 0.00 C ATOM 344 NE ARG A 24 1.960 3.557 -6.593 1.00 0.00 N ATOM 345 CZ ARG A 24 2.856 3.188 -7.492 1.00 0.00 C ATOM 346 NH1 ARG A 24 4.129 3.441 -7.356 1.00 0.00 N ATOM 347 NH2 ARG A 24 2.487 2.545 -8.563 1.00 0.00 N ATOM 0 H ARG A 24 0.749 3.241 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 24 3.373 2.319 -1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.983 4.876 -2.757 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.714 4.707 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.440 2.780 -4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.739 2.636 -4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.308 4.873 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.008 5.011 -5.483 1.00 0.00 H new ATOM 0 HE ARG A 24 0.992 3.301 -6.790 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.465 3.941 -6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.788 3.139 -8.073 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.502 2.324 -8.711 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.183 2.263 -9.253 1.00 0.00 H new ATOM 361 N SER A 25 3.019 4.981 0.037 1.00 0.00 N ATOM 362 CA SER A 25 3.598 5.751 1.141 1.00 0.00 C ATOM 363 C SER A 25 3.782 4.918 2.418 1.00 0.00 C ATOM 364 O SER A 25 4.809 5.065 3.084 1.00 0.00 O ATOM 365 CB SER A 25 2.710 6.968 1.403 1.00 0.00 C ATOM 366 OG SER A 25 2.887 7.919 0.364 1.00 0.00 O ATOM 0 H SER A 25 2.106 5.325 -0.260 1.00 0.00 H new ATOM 0 HA SER A 25 4.599 6.069 0.849 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.665 6.663 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.962 7.414 2.365 1.00 0.00 H new ATOM 0 HG SER A 25 2.316 8.698 0.532 1.00 0.00 H new ATOM 372 N HIS A 26 2.876 3.981 2.726 1.00 0.00 N ATOM 373 CA HIS A 26 3.077 2.997 3.800 1.00 0.00 C ATOM 374 C HIS A 26 4.351 2.167 3.580 1.00 0.00 C ATOM 375 O HIS A 26 5.137 2.007 4.511 1.00 0.00 O ATOM 376 CB HIS A 26 1.843 2.084 3.928 1.00 0.00 C ATOM 377 CG HIS A 26 2.122 0.746 4.577 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.100 0.478 5.925 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.461 -0.421 3.940 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.389 -0.818 6.105 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.618 -1.427 4.916 1.00 0.00 N ATOM 0 H HIS A 26 1.985 3.883 2.240 1.00 0.00 H new ATOM 0 HA HIS A 26 3.205 3.545 4.734 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.080 2.604 4.508 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.428 1.913 2.935 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.898 1.152 6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.586 -0.547 2.875 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.433 -1.310 7.066 1.00 0.00 H new ATOM 389 N ILE A 27 4.595 1.666 2.363 1.00 0.00 N ATOM 390 CA ILE A 27 5.791 0.858 2.085 1.00 0.00 C ATOM 391 C ILE A 27 7.062 1.691 2.307 1.00 0.00 C ATOM 392 O ILE A 27 8.007 1.199 2.922 1.00 0.00 O ATOM 393 CB ILE A 27 5.746 0.212 0.678 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.505 -0.692 0.487 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.009 -0.637 0.450 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.246 -1.084 -0.974 1.00 0.00 C ATOM 0 H ILE A 27 3.984 1.804 1.558 1.00 0.00 H new ATOM 0 HA ILE A 27 5.810 0.028 2.792 1.00 0.00 H new ATOM 0 HB ILE A 27 5.692 1.027 -0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.632 -1.598 1.080 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.627 -0.176 0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.970 -1.088 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.892 -0.003 0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.060 -1.422 1.204 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.361 -1.717 -1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.087 -0.185 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.107 -1.629 -1.363 1.00 0.00 H new ATOM 408 N ARG A 28 7.088 2.965 1.893 1.00 0.00 N ATOM 409 CA ARG A 28 8.276 3.821 2.088 1.00 0.00 C ATOM 410 C ARG A 28 8.521 4.165 3.561 1.00 0.00 C ATOM 411 O ARG A 28 9.669 4.160 4.005 1.00 0.00 O ATOM 412 CB ARG A 28 8.194 5.113 1.261 1.00 0.00 C ATOM 413 CG ARG A 28 7.784 4.973 -0.215 1.00 0.00 C ATOM 414 CD ARG A 28 8.465 3.853 -1.012 1.00 0.00 C ATOM 415 NE ARG A 28 9.918 4.055 -1.160 1.00 0.00 N ATOM 416 CZ ARG A 28 10.546 4.714 -2.116 1.00 0.00 C ATOM 417 NH1 ARG A 28 9.935 5.369 -3.061 1.00 0.00 N ATOM 418 NH2 ARG A 28 11.840 4.698 -2.151 1.00 0.00 N ATOM 0 H ARG A 28 6.309 3.427 1.424 1.00 0.00 H new ATOM 0 HA ARG A 28 9.122 3.231 1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.484 5.782 1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.168 5.601 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.706 4.814 -0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.986 5.920 -0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.285 2.900 -0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.010 3.789 -2.000 1.00 0.00 H new ATOM 0 HE ARG A 28 10.507 3.637 -0.440 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.916 5.391 -3.089 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.476 5.860 -3.773 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.363 4.180 -1.445 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.337 5.203 -2.885 1.00 0.00 H new ATOM 432 N GLU A 29 7.464 4.432 4.326 1.00 0.00 N ATOM 433 CA GLU A 29 7.559 4.830 5.740 1.00 0.00 C ATOM 434 C GLU A 29 7.799 3.649 6.696 1.00 0.00 C ATOM 435 O GLU A 29 8.495 3.810 7.703 1.00 0.00 O ATOM 436 CB GLU A 29 6.277 5.575 6.153 1.00 0.00 C ATOM 437 CG GLU A 29 6.131 6.965 5.518 1.00 0.00 C ATOM 438 CD GLU A 29 7.159 7.969 6.082 1.00 0.00 C ATOM 439 OE1 GLU A 29 6.910 8.555 7.163 1.00 0.00 O ATOM 440 OE2 GLU A 29 8.218 8.186 5.444 1.00 0.00 O ATOM 0 H GLU A 29 6.505 4.379 3.983 1.00 0.00 H new ATOM 0 HA GLU A 29 8.430 5.481 5.823 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.413 4.969 5.880 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.263 5.679 7.238 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.257 6.885 4.438 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.123 7.340 5.695 1.00 0.00 H new ATOM 447 N VAL A 30 7.238 2.469 6.401 1.00 0.00 N ATOM 448 CA VAL A 30 7.198 1.313 7.321 1.00 0.00 C ATOM 449 C VAL A 30 8.133 0.178 6.899 1.00 0.00 C ATOM 450 O VAL A 30 8.707 -0.490 7.762 1.00 0.00 O ATOM 451 CB VAL A 30 5.747 0.808 7.501 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.632 -0.290 8.568 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.808 1.950 7.926 1.00 0.00 C ATOM 0 H VAL A 30 6.791 2.283 5.503 1.00 0.00 H new ATOM 0 HA VAL A 30 7.567 1.665 8.284 1.00 0.00 H new ATOM 0 HB VAL A 30 5.460 0.406 6.529 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.593 -0.607 8.653 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.249 -1.142 8.282 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.972 0.098 9.528 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.796 1.564 8.044 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.150 2.369 8.873 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.812 2.728 7.163 1.00 0.00 H new ATOM 463 N HIS A 31 8.335 -0.025 5.594 1.00 0.00 N ATOM 464 CA HIS A 31 9.202 -1.089 5.060 1.00 0.00 C ATOM 465 C HIS A 31 10.510 -0.563 4.437 1.00 0.00 C ATOM 466 O HIS A 31 11.459 -1.331 4.257 1.00 0.00 O ATOM 467 CB HIS A 31 8.403 -1.951 4.075 1.00 0.00 C ATOM 468 CG HIS A 31 7.137 -2.541 4.653 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.030 -3.286 5.804 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.894 -2.512 4.084 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.759 -3.695 5.930 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.007 -3.240 4.900 1.00 0.00 N ATOM 0 H HIS A 31 7.900 0.547 4.870 1.00 0.00 H new ATOM 0 HA HIS A 31 9.523 -1.705 5.900 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.145 -1.345 3.206 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.039 -2.762 3.720 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.635 -2.013 3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.387 -4.303 6.741 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.010 -3.392 4.748 1.00 0.00 H new ATOM 480 N GLY A 32 10.590 0.740 4.144 1.00 0.00 N ATOM 481 CA GLY A 32 11.808 1.424 3.700 1.00 0.00 C ATOM 482 C GLY A 32 12.385 0.944 2.364 1.00 0.00 C ATOM 483 O GLY A 32 13.607 0.874 2.214 1.00 0.00 O ATOM 0 H GLY A 32 9.786 1.364 4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.597 2.491 3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.571 1.305 4.469 1.00 0.00 H new