USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 188 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 Single : A 3 ASN : amide:sc= -0.0592 X(o=-0.059,f=-0.4) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.254 X(o=-0.25,f=-0.15) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.408 K(o=-0.41,f=-1.5!) USER MOD Single : A 21 ASN : amide:sc= -0.173 X(o=-0.17,f=0.0089!) USER MOD Single : A 22 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.051) USER MOD Single : A 24 GLN : amide:sc= -0.255 X(o=-0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 2.056 3.486 -5.208 1.00 0.00 N ATOM 30 CA ASN A 3 1.245 4.689 -5.326 1.00 0.00 C ATOM 31 C ASN A 3 0.253 4.821 -4.153 1.00 0.00 C ATOM 32 O ASN A 3 -0.339 5.860 -3.969 1.00 0.00 O ATOM 33 CB ASN A 3 0.565 4.683 -6.704 1.00 0.00 C ATOM 34 CG ASN A 3 -0.170 5.991 -6.970 1.00 0.00 C ATOM 35 OD1 ASN A 3 -1.303 6.136 -6.553 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.534 6.899 -7.674 1.00 0.00 N ATOM 0 HA ASN A 3 1.875 5.576 -5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.314 4.521 -7.480 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.138 3.852 -6.760 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.118 7.803 -7.900 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.482 6.683 -7.981 1.00 0.00 H new ATOM 43 N ALA A 4 0.115 3.750 -3.341 1.00 0.00 N ATOM 44 CA ALA A 4 -0.871 3.745 -2.257 1.00 0.00 C ATOM 45 C ALA A 4 -0.706 4.962 -1.330 1.00 0.00 C ATOM 46 O ALA A 4 -1.621 5.745 -1.119 1.00 0.00 O ATOM 47 CB ALA A 4 -0.740 2.448 -1.441 1.00 0.00 C ATOM 0 H ALA A 4 0.667 2.896 -3.419 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.862 3.801 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.475 2.449 -0.636 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.914 1.590 -2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.262 2.385 -1.017 1.00 0.00 H new ATOM 53 N LEU A 5 0.541 5.041 -0.810 1.00 0.00 N ATOM 54 CA LEU A 5 0.831 6.092 0.153 1.00 0.00 C ATOM 55 C LEU A 5 0.518 7.447 -0.471 1.00 0.00 C ATOM 56 O LEU A 5 -0.155 8.256 0.130 1.00 0.00 O ATOM 57 CB LEU A 5 2.280 6.024 0.667 1.00 0.00 C ATOM 58 CG LEU A 5 2.508 6.687 2.046 1.00 0.00 C ATOM 59 CD1 LEU A 5 2.235 8.200 2.075 1.00 0.00 C ATOM 60 CD2 LEU A 5 1.741 5.979 3.172 1.00 0.00 C ATOM 0 H LEU A 5 1.317 4.418 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 5 0.195 5.947 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.581 4.978 0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.933 6.502 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 5 3.576 6.565 2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.419 8.584 3.078 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.895 8.702 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.197 8.388 1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.936 6.484 4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.673 6.008 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.070 4.942 3.240 1.00 0.00 H new ATOM 72 N LYS A 6 0.994 7.642 -1.713 1.00 0.00 N ATOM 73 CA LYS A 6 0.723 8.918 -2.383 1.00 0.00 C ATOM 74 C LYS A 6 -0.799 9.215 -2.476 1.00 0.00 C ATOM 75 O LYS A 6 -1.260 10.270 -2.092 1.00 0.00 O ATOM 76 CB LYS A 6 1.420 8.931 -3.759 1.00 0.00 C ATOM 77 CG LYS A 6 2.854 9.486 -3.672 1.00 0.00 C ATOM 78 CD LYS A 6 3.893 8.538 -3.056 1.00 0.00 C ATOM 79 CE LYS A 6 4.337 7.475 -4.061 1.00 0.00 C ATOM 80 NZ LYS A 6 5.427 6.627 -3.590 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.541 6.968 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 6 1.138 9.729 -1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.447 7.919 -4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.838 9.536 -4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.183 9.754 -4.676 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.834 10.405 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.758 9.110 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.471 8.055 -2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.482 6.845 -4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.647 7.968 -4.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.670 5.934 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.259 7.215 -3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.130 6.127 -2.728 1.00 0.00 H new ATOM 94 N LYS A 7 -1.507 8.180 -2.974 1.00 0.00 N ATOM 95 CA LYS A 7 -2.946 8.241 -3.201 1.00 0.00 C ATOM 96 C LYS A 7 -3.657 8.834 -1.985 1.00 0.00 C ATOM 97 O LYS A 7 -4.256 9.879 -2.074 1.00 0.00 O ATOM 98 CB LYS A 7 -3.489 6.834 -3.559 1.00 0.00 C ATOM 99 CG LYS A 7 -5.013 6.792 -3.791 1.00 0.00 C ATOM 100 CD LYS A 7 -5.600 5.401 -4.092 1.00 0.00 C ATOM 101 CE LYS A 7 -5.751 4.494 -2.856 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.919 3.603 -2.910 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.088 7.285 -3.226 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.147 8.900 -4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.985 6.479 -4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.235 6.142 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.509 7.193 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.255 7.456 -4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.577 5.525 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.961 4.900 -4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.850 3.890 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.824 5.119 -1.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.955 3.025 -2.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.787 4.172 -2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.843 2.981 -3.740 1.00 0.00 H new ATOM 116 N VAL A 8 -3.557 8.091 -0.861 1.00 0.00 N ATOM 117 CA VAL A 8 -4.244 8.487 0.377 1.00 0.00 C ATOM 118 C VAL A 8 -3.868 9.932 0.782 1.00 0.00 C ATOM 119 O VAL A 8 -4.704 10.737 1.169 1.00 0.00 O ATOM 120 CB VAL A 8 -3.949 7.445 1.495 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.456 7.173 1.750 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.613 7.800 2.828 1.00 0.00 C ATOM 0 H VAL A 8 -3.016 7.229 -0.790 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.321 8.493 0.212 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.387 6.531 1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.351 6.435 2.545 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.995 6.793 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.963 8.099 2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.372 7.038 3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.247 8.768 3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.694 7.848 2.695 1.00 0.00 H new ATOM 132 N PHE A 9 -2.526 10.130 0.654 1.00 0.00 N ATOM 133 CA PHE A 9 -1.928 11.401 1.053 1.00 0.00 C ATOM 134 C PHE A 9 -2.619 12.569 0.342 1.00 0.00 C ATOM 135 O PHE A 9 -3.255 13.393 0.969 1.00 0.00 O ATOM 136 CB PHE A 9 -0.407 11.401 0.798 1.00 0.00 C ATOM 137 CG PHE A 9 0.247 12.679 1.257 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.256 13.017 2.606 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.846 13.544 0.344 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.865 14.187 3.042 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.456 14.715 0.775 1.00 0.00 C ATOM 142 CZ PHE A 9 1.468 15.038 2.126 1.00 0.00 C ATOM 0 H PHE A 9 -1.870 9.440 0.288 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.077 11.529 2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.047 10.556 1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.219 11.260 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.216 12.362 3.323 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.836 13.302 -0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.869 14.434 4.093 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.922 15.376 0.059 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.944 15.947 2.462 1.00 0.00 H new ATOM 152 N GLN A 10 -2.490 12.566 -0.993 1.00 0.00 N ATOM 153 CA GLN A 10 -3.162 13.541 -1.848 1.00 0.00 C ATOM 154 C GLN A 10 -4.684 13.502 -1.604 1.00 0.00 C ATOM 155 O GLN A 10 -5.343 14.514 -1.613 1.00 0.00 O ATOM 156 CB GLN A 10 -2.797 13.275 -3.329 1.00 0.00 C ATOM 157 CG GLN A 10 -1.426 13.856 -3.731 1.00 0.00 C ATOM 158 CD GLN A 10 -0.764 13.125 -4.931 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.365 12.625 -5.875 1.00 0.00 O ATOM 160 NE2 GLN A 10 0.552 12.960 -4.787 1.00 0.00 N ATOM 0 H GLN A 10 -1.920 11.891 -1.502 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.823 14.547 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.795 12.200 -3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.568 13.704 -3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.548 14.910 -3.982 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.755 13.808 -2.873 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.035 13.384 -3.995 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.075 12.410 -5.469 1.00 0.00 H new ATOM 169 N GLY A 11 -5.193 12.291 -1.344 1.00 0.00 N ATOM 170 CA GLY A 11 -6.627 12.125 -1.118 1.00 0.00 C ATOM 171 C GLY A 11 -7.160 13.070 -0.029 1.00 0.00 C ATOM 172 O GLY A 11 -7.774 14.094 -0.294 1.00 0.00 O ATOM 0 H GLY A 11 -4.645 11.433 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.163 12.309 -2.049 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.830 11.093 -0.832 1.00 0.00 H new ATOM 176 N ILE A 12 -6.912 12.687 1.235 1.00 0.00 N ATOM 177 CA ILE A 12 -7.427 13.499 2.334 1.00 0.00 C ATOM 178 C ILE A 12 -6.882 14.939 2.248 1.00 0.00 C ATOM 179 O ILE A 12 -7.575 15.900 2.568 1.00 0.00 O ATOM 180 CB ILE A 12 -7.186 12.842 3.720 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.785 13.053 4.339 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.576 11.357 3.717 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.660 12.340 3.593 1.00 0.00 C ATOM 0 H ILE A 12 -6.383 11.859 1.507 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.510 13.556 2.228 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.854 13.390 4.384 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.569 14.121 4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.800 12.704 5.372 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.394 10.931 4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.633 11.259 3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.979 10.825 2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.711 12.538 4.090 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.850 11.267 3.588 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.615 12.705 2.567 1.00 0.00 H new ATOM 195 N HIS A 13 -5.600 15.016 1.810 1.00 0.00 N ATOM 196 CA HIS A 13 -4.936 16.313 1.725 1.00 0.00 C ATOM 197 C HIS A 13 -5.751 17.260 0.832 1.00 0.00 C ATOM 198 O HIS A 13 -6.286 18.262 1.281 1.00 0.00 O ATOM 199 CB HIS A 13 -3.490 16.116 1.223 1.00 0.00 C ATOM 200 CG HIS A 13 -2.718 17.407 1.104 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.807 17.828 2.007 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.782 18.350 0.064 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.341 18.998 1.540 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.915 19.340 0.372 1.00 0.00 N ATOM 0 H HIS A 13 -5.034 14.218 1.523 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.880 16.777 2.710 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.964 15.448 1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.514 15.624 0.250 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.406 18.294 -0.816 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.594 19.594 2.043 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.732 20.182 -0.174 1.00 0.00 H new ATOM 212 N GLU A 14 -5.798 16.888 -0.452 1.00 0.00 N ATOM 213 CA GLU A 14 -6.502 17.666 -1.459 1.00 0.00 C ATOM 214 C GLU A 14 -7.970 17.894 -1.052 1.00 0.00 C ATOM 215 O GLU A 14 -8.493 18.983 -1.172 1.00 0.00 O ATOM 216 CB GLU A 14 -6.388 16.983 -2.831 1.00 0.00 C ATOM 217 CG GLU A 14 -6.443 17.982 -3.988 1.00 0.00 C ATOM 218 CD GLU A 14 -6.802 17.271 -5.305 1.00 0.00 C ATOM 219 OE1 GLU A 14 -6.048 16.413 -5.778 1.00 0.00 O ATOM 220 OE2 GLU A 14 -7.853 17.617 -5.832 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.351 16.045 -0.813 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.036 18.648 -1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.452 16.426 -2.880 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.195 16.259 -2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.181 18.754 -3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.480 18.482 -4.090 1.00 0.00 H new ATOM 227 N ALA A 15 -8.587 16.831 -0.501 1.00 0.00 N ATOM 228 CA ALA A 15 -9.973 16.958 -0.055 1.00 0.00 C ATOM 229 C ALA A 15 -10.148 18.139 0.922 1.00 0.00 C ATOM 230 O ALA A 15 -10.821 19.116 0.624 1.00 0.00 O ATOM 231 CB ALA A 15 -10.466 15.649 0.574 1.00 0.00 C ATOM 0 H ALA A 15 -8.163 15.914 -0.361 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.584 17.166 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.500 15.768 0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.406 14.847 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.843 15.401 1.433 1.00 0.00 H new ATOM 237 N ILE A 16 -9.501 18.013 2.099 1.00 0.00 N ATOM 238 CA ILE A 16 -9.586 19.082 3.103 1.00 0.00 C ATOM 239 C ILE A 16 -9.148 20.455 2.525 1.00 0.00 C ATOM 240 O ILE A 16 -9.588 21.514 2.951 1.00 0.00 O ATOM 241 CB ILE A 16 -8.790 18.730 4.383 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.267 18.728 4.142 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.293 17.404 4.978 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.399 18.374 5.345 1.00 0.00 C ATOM 0 H ILE A 16 -8.934 17.209 2.368 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.636 19.169 3.384 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.970 19.514 5.118 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.047 18.023 3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.974 19.716 3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.724 17.170 5.878 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.349 17.496 5.231 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.163 16.605 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.348 18.405 5.057 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.577 19.092 6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.651 17.372 5.693 1.00 0.00 H new ATOM 256 N LYS A 17 -8.203 20.351 1.569 1.00 0.00 N ATOM 257 CA LYS A 17 -7.679 21.551 0.939 1.00 0.00 C ATOM 258 C LYS A 17 -8.714 22.204 0.022 1.00 0.00 C ATOM 259 O LYS A 17 -8.807 23.418 0.022 1.00 0.00 O ATOM 260 CB LYS A 17 -6.367 21.292 0.181 1.00 0.00 C ATOM 261 CG LYS A 17 -5.134 21.044 1.064 1.00 0.00 C ATOM 262 CD LYS A 17 -4.592 22.294 1.767 1.00 0.00 C ATOM 263 CE LYS A 17 -5.237 22.494 3.137 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.349 23.172 4.069 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.806 19.473 1.234 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.453 22.247 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.507 20.428 -0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.165 22.147 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.387 20.300 1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.342 20.617 0.448 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.512 22.207 1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.777 23.170 1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.153 23.073 3.024 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.521 21.525 3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.828 23.286 4.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.485 22.608 4.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.098 24.108 3.691 1.00 0.00 H new ATOM 278 N LEU A 18 -9.476 21.407 -0.736 1.00 0.00 N ATOM 279 CA LEU A 18 -10.467 21.996 -1.623 1.00 0.00 C ATOM 280 C LEU A 18 -11.629 22.540 -0.790 1.00 0.00 C ATOM 281 O LEU A 18 -12.028 23.688 -0.896 1.00 0.00 O ATOM 282 CB LEU A 18 -10.965 20.942 -2.627 1.00 0.00 C ATOM 283 CG LEU A 18 -9.950 20.571 -3.721 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.568 19.540 -4.675 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.450 21.795 -4.508 1.00 0.00 C ATOM 0 H LEU A 18 -9.425 20.388 -0.751 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.018 22.816 -2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.237 20.039 -2.081 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.873 21.313 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.080 20.141 -3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.845 19.280 -5.448 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.839 18.644 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.459 19.962 -5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.736 21.473 -5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.295 22.287 -4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.964 22.493 -3.826 1.00 0.00 H new ATOM 297 N ILE A 19 -12.154 21.650 0.073 1.00 0.00 N ATOM 298 CA ILE A 19 -13.255 22.142 0.899 1.00 0.00 C ATOM 299 C ILE A 19 -12.838 23.390 1.696 1.00 0.00 C ATOM 300 O ILE A 19 -13.569 24.360 1.766 1.00 0.00 O ATOM 301 CB ILE A 19 -13.831 21.050 1.812 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.096 21.548 2.532 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.805 20.533 2.823 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.979 20.395 3.001 1.00 0.00 C ATOM 0 H ILE A 19 -11.866 20.681 0.207 1.00 0.00 H new ATOM 0 HA ILE A 19 -14.058 22.434 0.222 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.100 20.211 1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.809 22.157 3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.666 22.191 1.861 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.262 19.763 3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.951 20.111 2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.469 21.356 3.454 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.860 20.793 3.504 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.289 19.801 2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.419 19.766 3.693 1.00 0.00 H new ATOM 316 N ASN A 20 -11.627 23.353 2.264 1.00 0.00 N ATOM 317 CA ASN A 20 -11.202 24.522 3.029 1.00 0.00 C ATOM 318 C ASN A 20 -11.011 25.711 2.105 1.00 0.00 C ATOM 319 O ASN A 20 -11.390 26.821 2.432 1.00 0.00 O ATOM 320 CB ASN A 20 -9.908 24.299 3.819 1.00 0.00 C ATOM 321 CG ASN A 20 -10.209 23.513 5.095 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.255 23.641 5.714 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.219 22.718 5.487 1.00 0.00 N ATOM 0 H ASN A 20 -10.964 22.579 2.214 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.996 24.712 3.751 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.187 23.756 3.208 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.455 25.258 4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.311 22.175 6.346 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.368 22.651 4.929 1.00 0.00 H new ATOM 330 N ASN A 21 -10.396 25.448 0.948 1.00 0.00 N ATOM 331 CA ASN A 21 -10.100 26.587 0.089 1.00 0.00 C ATOM 332 C ASN A 21 -11.384 27.148 -0.540 1.00 0.00 C ATOM 333 O ASN A 21 -11.462 28.313 -0.856 1.00 0.00 O ATOM 334 CB ASN A 21 -9.080 26.200 -0.981 1.00 0.00 C ATOM 335 CG ASN A 21 -8.420 27.434 -1.602 1.00 0.00 C ATOM 336 OD1 ASN A 21 -8.884 28.559 -1.539 1.00 0.00 O ATOM 337 ND2 ASN A 21 -7.241 27.153 -2.145 1.00 0.00 N ATOM 0 H ASN A 21 -10.113 24.529 0.606 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.662 27.375 0.701 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.315 25.560 -0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.572 25.619 -1.761 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.670 27.901 -2.539 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.907 26.190 -2.168 1.00 0.00 H new ATOM 344 N HIS A 22 -12.405 26.300 -0.670 1.00 0.00 N ATOM 345 CA HIS A 22 -13.658 26.700 -1.296 1.00 0.00 C ATOM 346 C HIS A 22 -14.488 27.501 -0.297 1.00 0.00 C ATOM 347 O HIS A 22 -15.014 28.562 -0.586 1.00 0.00 O ATOM 348 CB HIS A 22 -14.453 25.450 -1.729 1.00 0.00 C ATOM 349 CG HIS A 22 -13.986 24.926 -3.068 1.00 0.00 C ATOM 350 ND1 HIS A 22 -13.925 23.615 -3.391 1.00 0.00 N ATOM 351 CD2 HIS A 22 -13.585 25.670 -4.195 1.00 0.00 C ATOM 352 CE1 HIS A 22 -13.503 23.564 -4.665 1.00 0.00 C ATOM 353 NE2 HIS A 22 -13.295 24.794 -5.177 1.00 0.00 N ATOM 0 H HIS A 22 -12.385 25.332 -0.349 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.441 27.310 -2.173 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -14.344 24.670 -0.975 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -15.514 25.694 -1.784 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -13.522 26.746 -4.260 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.349 22.647 -5.214 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.980 25.017 -6.121 1.00 0.00 H new ATOM 361 N VAL A 23 -14.581 26.908 0.905 1.00 0.00 N ATOM 362 CA VAL A 23 -15.402 27.572 1.909 1.00 0.00 C ATOM 363 C VAL A 23 -14.708 28.836 2.443 1.00 0.00 C ATOM 364 O VAL A 23 -15.336 29.662 3.076 1.00 0.00 O ATOM 365 CB VAL A 23 -15.750 26.620 3.070 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.454 25.347 2.572 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.539 26.308 3.963 1.00 0.00 C ATOM 0 H VAL A 23 -14.132 26.036 1.185 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.332 27.868 1.424 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.461 27.149 3.705 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.683 24.702 3.420 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.379 25.618 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.800 24.817 1.879 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.842 25.633 4.764 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.759 25.836 3.366 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.156 27.233 4.393 1.00 0.00 H new ATOM 377 N GLN A 24 -13.385 28.933 2.214 1.00 0.00 N ATOM 378 CA GLN A 24 -12.647 30.119 2.639 1.00 0.00 C ATOM 379 C GLN A 24 -13.158 31.344 1.890 1.00 0.00 C ATOM 380 CB GLN A 24 -11.144 29.843 2.453 1.00 0.00 C ATOM 381 CG GLN A 24 -10.485 29.251 3.706 1.00 0.00 C ATOM 382 CD GLN A 24 -10.079 30.366 4.667 1.00 0.00 C ATOM 383 OE1 GLN A 24 -8.961 30.854 4.624 1.00 0.00 O ATOM 384 NE2 GLN A 24 -11.017 30.734 5.543 1.00 0.00 N ATOM 0 H GLN A 24 -12.824 28.220 1.748 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.806 30.338 3.695 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.007 29.156 1.618 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.639 30.772 2.188 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.176 28.569 4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.609 28.668 3.423 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.933 30.287 5.527 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.817 31.463 6.228 1.00 0.00 H new