USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 10 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 13 GLN : amide:sc= -1.35 K(o=-1.4,f=-5.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.543 K(o=0.54,f=-0.032) USER MOD Single : A 22 ASN : amide:sc= -0.347 K(o=-0.35,f=-3.3!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.165 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -20:sc= 1.23 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.758 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -147:sc= 0.87 (180deg=-0.892!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 1.3 K(o=1.3,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.945 -2.496 -0.080 1.00 0.00 N ATOM 105 CA PRO A 9 9.736 -2.726 1.345 1.00 0.00 C ATOM 106 C PRO A 9 10.013 -4.168 1.752 1.00 0.00 C ATOM 107 O PRO A 9 9.714 -5.109 1.011 1.00 0.00 O ATOM 108 CB PRO A 9 8.248 -2.393 1.553 1.00 0.00 C ATOM 109 CG PRO A 9 7.688 -2.078 0.196 1.00 0.00 C ATOM 110 CD PRO A 9 8.684 -2.573 -0.816 1.00 0.00 C ATOM 0 HA PRO A 9 10.412 -2.123 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.722 -3.234 2.004 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.131 -1.545 2.227 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.722 -2.563 0.055 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.526 -1.006 0.085 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.464 -3.591 -1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.697 -1.951 -1.711 1.00 0.00 H new ATOM 118 N THR A 10 10.585 -4.329 2.933 1.00 0.00 N ATOM 119 CA THR A 10 10.868 -5.638 3.487 1.00 0.00 C ATOM 120 C THR A 10 9.583 -6.290 4.001 1.00 0.00 C ATOM 121 O THR A 10 8.552 -5.626 4.109 1.00 0.00 O ATOM 122 CB THR A 10 11.889 -5.502 4.624 1.00 0.00 C ATOM 123 OG1 THR A 10 11.871 -4.150 5.108 1.00 0.00 O ATOM 124 CG2 THR A 10 13.285 -5.842 4.128 1.00 0.00 C ATOM 0 H THR A 10 10.866 -3.554 3.534 1.00 0.00 H new ATOM 0 HA THR A 10 11.284 -6.274 2.706 1.00 0.00 H new ATOM 0 HB THR A 10 11.625 -6.192 5.425 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.520 -4.055 5.836 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.997 -5.740 4.947 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.300 -6.868 3.759 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.560 -5.162 3.322 1.00 0.00 H new ATOM 132 N GLU A 11 9.646 -7.579 4.323 1.00 0.00 N ATOM 133 CA GLU A 11 8.461 -8.336 4.747 1.00 0.00 C ATOM 134 C GLU A 11 7.836 -7.725 5.996 1.00 0.00 C ATOM 135 O GLU A 11 6.612 -7.615 6.103 1.00 0.00 O ATOM 136 CB GLU A 11 8.807 -9.807 5.023 1.00 0.00 C ATOM 137 CG GLU A 11 10.197 -10.227 4.569 1.00 0.00 C ATOM 138 CD GLU A 11 11.285 -9.717 5.487 1.00 0.00 C ATOM 139 OE1 GLU A 11 11.262 -10.044 6.694 1.00 0.00 O ATOM 140 OE2 GLU A 11 12.162 -8.978 5.003 1.00 0.00 O ATOM 0 H GLU A 11 10.506 -8.127 4.300 1.00 0.00 H new ATOM 0 HA GLU A 11 7.744 -8.288 3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.717 -9.993 6.093 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.071 -10.439 4.527 1.00 0.00 H new ATOM 0 HG2 GLU A 11 10.247 -11.315 4.521 1.00 0.00 H new ATOM 0 HG3 GLU A 11 10.374 -9.855 3.560 1.00 0.00 H new ATOM 147 N ASP A 12 8.684 -7.315 6.929 1.00 0.00 N ATOM 148 CA ASP A 12 8.233 -6.715 8.178 1.00 0.00 C ATOM 149 C ASP A 12 7.575 -5.363 7.920 1.00 0.00 C ATOM 150 O ASP A 12 6.610 -4.989 8.589 1.00 0.00 O ATOM 151 CB ASP A 12 9.407 -6.543 9.149 1.00 0.00 C ATOM 152 CG ASP A 12 10.552 -5.744 8.553 1.00 0.00 C ATOM 153 OD1 ASP A 12 11.038 -6.116 7.465 1.00 0.00 O ATOM 154 OD2 ASP A 12 10.979 -4.744 9.171 1.00 0.00 O ATOM 0 H ASP A 12 9.698 -7.388 6.843 1.00 0.00 H new ATOM 0 HA ASP A 12 7.499 -7.384 8.626 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.055 -6.046 10.053 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.772 -7.526 9.447 1.00 0.00 H new ATOM 159 N GLN A 13 8.098 -4.637 6.939 1.00 0.00 N ATOM 160 CA GLN A 13 7.552 -3.349 6.565 1.00 0.00 C ATOM 161 C GLN A 13 6.232 -3.548 5.817 1.00 0.00 C ATOM 162 O GLN A 13 5.269 -2.812 6.021 1.00 0.00 O ATOM 163 CB GLN A 13 8.570 -2.586 5.710 1.00 0.00 C ATOM 164 CG GLN A 13 8.011 -1.341 5.050 1.00 0.00 C ATOM 165 CD GLN A 13 7.432 -0.356 6.050 1.00 0.00 C ATOM 166 OE1 GLN A 13 6.241 -0.065 6.026 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.273 0.168 6.930 1.00 0.00 N ATOM 0 H GLN A 13 8.906 -4.926 6.388 1.00 0.00 H new ATOM 0 HA GLN A 13 7.350 -2.758 7.458 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.416 -2.304 6.336 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.953 -3.253 4.938 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.801 -0.852 4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.236 -1.628 4.339 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.257 -0.100 6.917 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.936 0.839 7.620 1.00 0.00 H new ATOM 176 N VAL A 14 6.196 -4.575 4.974 1.00 0.00 N ATOM 177 CA VAL A 14 4.994 -4.920 4.222 1.00 0.00 C ATOM 178 C VAL A 14 3.836 -5.235 5.172 1.00 0.00 C ATOM 179 O VAL A 14 2.679 -4.952 4.867 1.00 0.00 O ATOM 180 CB VAL A 14 5.256 -6.120 3.281 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.956 -6.714 2.754 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.146 -5.695 2.124 1.00 0.00 C ATOM 0 H VAL A 14 6.992 -5.187 4.794 1.00 0.00 H new ATOM 0 HA VAL A 14 4.721 -4.059 3.612 1.00 0.00 H new ATOM 0 HB VAL A 14 5.763 -6.892 3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.180 -7.554 2.097 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.348 -7.059 3.590 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.408 -5.954 2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.323 -6.548 1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.656 -4.901 1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.098 -5.331 2.512 1.00 0.00 H new ATOM 192 N GLU A 15 4.159 -5.799 6.335 1.00 0.00 N ATOM 193 CA GLU A 15 3.158 -6.053 7.365 1.00 0.00 C ATOM 194 C GLU A 15 2.491 -4.747 7.791 1.00 0.00 C ATOM 195 O GLU A 15 1.265 -4.656 7.854 1.00 0.00 O ATOM 196 CB GLU A 15 3.797 -6.726 8.581 1.00 0.00 C ATOM 197 CG GLU A 15 3.112 -8.018 8.994 1.00 0.00 C ATOM 198 CD GLU A 15 3.905 -9.244 8.598 1.00 0.00 C ATOM 199 OE1 GLU A 15 5.134 -9.253 8.803 1.00 0.00 O ATOM 200 OE2 GLU A 15 3.305 -10.207 8.079 1.00 0.00 O ATOM 0 H GLU A 15 5.105 -6.088 6.585 1.00 0.00 H new ATOM 0 HA GLU A 15 2.403 -6.720 6.949 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.844 -6.934 8.361 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.780 -6.031 9.421 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.963 -8.018 10.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.124 -8.064 8.536 1.00 0.00 H new ATOM 207 N ILE A 16 3.313 -3.735 8.059 1.00 0.00 N ATOM 208 CA ILE A 16 2.825 -2.421 8.454 1.00 0.00 C ATOM 209 C ILE A 16 2.056 -1.780 7.302 1.00 0.00 C ATOM 210 O ILE A 16 1.011 -1.153 7.501 1.00 0.00 O ATOM 211 CB ILE A 16 3.997 -1.498 8.860 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.891 -2.190 9.893 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.486 -0.174 9.403 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.333 -1.727 9.855 1.00 0.00 C ATOM 0 H ILE A 16 4.329 -3.804 8.008 1.00 0.00 H new ATOM 0 HA ILE A 16 2.164 -2.550 9.311 1.00 0.00 H new ATOM 0 HB ILE A 16 4.589 -1.292 7.968 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.487 -2.011 10.889 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.859 -3.267 9.725 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.331 0.456 9.681 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.895 0.329 8.638 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.865 -0.356 10.280 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.906 -2.260 10.614 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.755 -1.932 8.871 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.377 -0.656 10.053 1.00 0.00 H new ATOM 226 N LEU A 17 2.581 -1.964 6.099 1.00 0.00 N ATOM 227 CA LEU A 17 1.986 -1.406 4.896 1.00 0.00 C ATOM 228 C LEU A 17 0.611 -2.011 4.621 1.00 0.00 C ATOM 229 O LEU A 17 -0.363 -1.283 4.421 1.00 0.00 O ATOM 230 CB LEU A 17 2.912 -1.655 3.701 1.00 0.00 C ATOM 231 CG LEU A 17 3.386 -0.403 2.955 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.438 0.793 3.884 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.751 -0.642 2.337 1.00 0.00 C ATOM 0 H LEU A 17 3.430 -2.504 5.931 1.00 0.00 H new ATOM 0 HA LEU A 17 1.857 -0.334 5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.788 -2.200 4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.395 -2.303 2.993 1.00 0.00 H new ATOM 0 HG LEU A 17 2.670 -0.191 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.777 1.669 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.444 0.982 4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.130 0.589 4.701 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.074 0.256 1.811 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.469 -0.881 3.122 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.692 -1.473 1.634 1.00 0.00 H new ATOM 245 N GLU A 18 0.531 -3.339 4.637 1.00 0.00 N ATOM 246 CA GLU A 18 -0.714 -4.039 4.343 1.00 0.00 C ATOM 247 C GLU A 18 -1.766 -3.723 5.392 1.00 0.00 C ATOM 248 O GLU A 18 -2.927 -3.470 5.062 1.00 0.00 O ATOM 249 CB GLU A 18 -0.480 -5.549 4.272 1.00 0.00 C ATOM 250 CG GLU A 18 -1.488 -6.277 3.399 1.00 0.00 C ATOM 251 CD GLU A 18 -0.866 -6.875 2.154 1.00 0.00 C ATOM 252 OE1 GLU A 18 0.032 -7.727 2.285 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.285 -6.504 1.037 1.00 0.00 O ATOM 0 H GLU A 18 1.317 -3.953 4.851 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.074 -3.696 3.373 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.523 -5.736 3.888 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.518 -5.963 5.280 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.959 -7.070 3.980 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.277 -5.583 3.108 1.00 0.00 H new ATOM 260 N TYR A 19 -1.352 -3.729 6.655 1.00 0.00 N ATOM 261 CA TYR A 19 -2.248 -3.399 7.753 1.00 0.00 C ATOM 262 C TYR A 19 -2.850 -2.016 7.539 1.00 0.00 C ATOM 263 O TYR A 19 -4.064 -1.843 7.608 1.00 0.00 O ATOM 264 CB TYR A 19 -1.491 -3.442 9.084 1.00 0.00 C ATOM 265 CG TYR A 19 -2.358 -3.753 10.288 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.563 -3.093 10.501 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.958 -4.703 11.218 1.00 0.00 C ATOM 268 CE1 TYR A 19 -4.344 -3.374 11.603 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.735 -4.989 12.323 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.927 -4.320 12.513 1.00 0.00 C ATOM 271 OH TYR A 19 -4.704 -4.596 13.616 1.00 0.00 O ATOM 0 H TYR A 19 -0.401 -3.959 6.942 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.052 -4.134 7.782 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.703 -4.192 9.016 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.003 -2.480 9.242 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.893 -2.348 9.792 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.024 -5.227 11.075 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.279 -2.854 11.752 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.411 -5.733 13.036 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.269 -5.287 14.158 1.00 0.00 H new ATOM 281 N ASN A 20 -1.994 -1.046 7.247 1.00 0.00 N ATOM 282 CA ASN A 20 -2.432 0.330 7.066 1.00 0.00 C ATOM 283 C ASN A 20 -3.316 0.464 5.833 1.00 0.00 C ATOM 284 O ASN A 20 -4.390 1.055 5.898 1.00 0.00 O ATOM 285 CB ASN A 20 -1.228 1.262 6.952 1.00 0.00 C ATOM 286 CG ASN A 20 -0.846 1.868 8.286 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.490 2.801 8.765 1.00 0.00 O ATOM 288 ND2 ASN A 20 0.199 1.336 8.902 1.00 0.00 N ATOM 0 H ASN A 20 -0.991 -1.188 7.130 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.018 0.614 7.940 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.379 0.709 6.550 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.454 2.059 6.244 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.497 1.699 9.808 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.706 0.563 8.471 1.00 0.00 H new ATOM 295 N PHE A 21 -2.868 -0.104 4.720 1.00 0.00 N ATOM 296 CA PHE A 21 -3.604 -0.018 3.462 1.00 0.00 C ATOM 297 C PHE A 21 -5.034 -0.528 3.637 1.00 0.00 C ATOM 298 O PHE A 21 -5.991 0.121 3.208 1.00 0.00 O ATOM 299 CB PHE A 21 -2.871 -0.809 2.365 1.00 0.00 C ATOM 300 CG PHE A 21 -3.690 -1.082 1.132 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.466 -2.230 1.030 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.681 -0.191 0.071 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.217 -2.478 -0.103 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.432 -0.434 -1.064 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.202 -1.578 -1.150 1.00 0.00 C ATOM 0 H PHE A 21 -1.996 -0.631 4.662 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.656 1.028 3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.976 -0.258 2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.539 -1.760 2.782 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.482 -2.937 1.846 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.080 0.704 0.131 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.815 -3.375 -0.170 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.417 0.270 -1.883 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.791 -1.768 -2.035 1.00 0.00 H new ATOM 315 N ASN A 22 -5.170 -1.672 4.294 1.00 0.00 N ATOM 316 CA ASN A 22 -6.475 -2.291 4.498 1.00 0.00 C ATOM 317 C ASN A 22 -7.291 -1.522 5.530 1.00 0.00 C ATOM 318 O ASN A 22 -8.506 -1.376 5.390 1.00 0.00 O ATOM 319 CB ASN A 22 -6.310 -3.748 4.941 1.00 0.00 C ATOM 320 CG ASN A 22 -6.894 -4.725 3.941 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.433 -4.328 2.909 1.00 0.00 O ATOM 322 ND2 ASN A 22 -6.788 -6.013 4.236 1.00 0.00 N ATOM 0 H ASN A 22 -4.391 -2.192 4.696 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.011 -2.266 3.549 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.251 -3.965 5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.794 -3.888 5.907 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.161 -6.715 3.597 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.334 -6.302 5.102 1.00 0.00 H new ATOM 329 N LYS A 23 -6.607 -1.015 6.552 1.00 0.00 N ATOM 330 CA LYS A 23 -7.262 -0.331 7.663 1.00 0.00 C ATOM 331 C LYS A 23 -7.803 1.037 7.257 1.00 0.00 C ATOM 332 O LYS A 23 -8.892 1.425 7.678 1.00 0.00 O ATOM 333 CB LYS A 23 -6.290 -0.160 8.828 1.00 0.00 C ATOM 334 CG LYS A 23 -6.979 0.009 10.168 1.00 0.00 C ATOM 335 CD LYS A 23 -6.079 -0.423 11.305 1.00 0.00 C ATOM 336 CE LYS A 23 -5.450 0.768 12.007 1.00 0.00 C ATOM 337 NZ LYS A 23 -5.799 0.805 13.450 1.00 0.00 N ATOM 0 H LYS A 23 -5.592 -1.066 6.634 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.104 -0.953 7.967 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.632 -1.028 8.873 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.659 0.709 8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.265 1.052 10.304 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.897 -0.578 10.184 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.655 -1.006 12.023 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.295 -1.075 10.921 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.367 0.725 11.896 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.783 1.689 11.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.351 1.632 13.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.831 0.872 13.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.459 -0.063 13.912 1.00 0.00 H new ATOM 351 N VAL A 24 -7.038 1.768 6.455 1.00 0.00 N ATOM 352 CA VAL A 24 -7.405 3.125 6.076 1.00 0.00 C ATOM 353 C VAL A 24 -8.627 3.128 5.164 1.00 0.00 C ATOM 354 O VAL A 24 -9.764 3.214 5.630 1.00 0.00 O ATOM 355 CB VAL A 24 -6.229 3.847 5.373 1.00 0.00 C ATOM 356 CG1 VAL A 24 -6.624 5.243 4.924 1.00 0.00 C ATOM 357 CG2 VAL A 24 -5.015 3.916 6.285 1.00 0.00 C ATOM 0 H VAL A 24 -6.158 1.442 6.054 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.648 3.662 6.993 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.971 3.265 4.488 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.776 5.721 4.435 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.457 5.178 4.224 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.923 5.833 5.790 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.202 4.427 5.770 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.272 4.464 7.192 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.700 2.906 6.548 1.00 0.00 H new ATOM 447 N PRO A 30 -2.895 11.468 0.094 1.00 0.00 N ATOM 448 CA PRO A 30 -1.733 12.271 0.494 1.00 0.00 C ATOM 449 C PRO A 30 -1.635 12.456 2.006 1.00 0.00 C ATOM 450 O PRO A 30 -0.627 12.105 2.625 1.00 0.00 O ATOM 451 CB PRO A 30 -1.980 13.620 -0.188 1.00 0.00 C ATOM 452 CG PRO A 30 -2.907 13.325 -1.315 1.00 0.00 C ATOM 453 CD PRO A 30 -3.761 12.181 -0.854 1.00 0.00 C ATOM 0 HA PRO A 30 -0.797 11.792 0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.419 14.337 0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.048 14.055 -0.549 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.517 14.195 -1.557 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.354 13.062 -2.217 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.677 12.530 -0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.059 11.542 -1.685 1.00 0.00 H new ATOM 461 N THR A 31 -2.696 12.993 2.593 1.00 0.00 N ATOM 462 CA THR A 31 -2.737 13.287 4.017 1.00 0.00 C ATOM 463 C THR A 31 -2.502 12.035 4.861 1.00 0.00 C ATOM 464 O THR A 31 -1.859 12.090 5.909 1.00 0.00 O ATOM 465 CB THR A 31 -4.094 13.909 4.381 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.824 14.186 3.179 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.912 15.193 5.179 1.00 0.00 C ATOM 0 H THR A 31 -3.552 13.237 2.095 1.00 0.00 H new ATOM 0 HA THR A 31 -1.935 13.992 4.234 1.00 0.00 H new ATOM 0 HB THR A 31 -4.647 13.201 4.999 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.691 14.581 3.407 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.889 15.611 5.423 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.370 14.976 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.347 15.912 4.587 1.00 0.00 H new ATOM 475 N THR A 32 -3.016 10.908 4.394 1.00 0.00 N ATOM 476 CA THR A 32 -2.841 9.649 5.094 1.00 0.00 C ATOM 477 C THR A 32 -1.429 9.092 4.884 1.00 0.00 C ATOM 478 O THR A 32 -0.789 8.626 5.827 1.00 0.00 O ATOM 479 CB THR A 32 -3.886 8.622 4.624 1.00 0.00 C ATOM 480 OG1 THR A 32 -5.194 9.208 4.669 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.859 7.378 5.492 1.00 0.00 C ATOM 0 H THR A 32 -3.558 10.841 3.532 1.00 0.00 H new ATOM 0 HA THR A 32 -2.981 9.837 6.158 1.00 0.00 H new ATOM 0 HB THR A 32 -3.644 8.334 3.601 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.857 8.552 4.368 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.608 6.670 5.137 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.872 6.919 5.439 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.078 7.650 6.525 1.00 0.00 H new ATOM 489 N LEU A 33 -0.943 9.172 3.650 1.00 0.00 N ATOM 490 CA LEU A 33 0.370 8.640 3.291 1.00 0.00 C ATOM 491 C LEU A 33 1.478 9.293 4.111 1.00 0.00 C ATOM 492 O LEU A 33 2.385 8.612 4.592 1.00 0.00 O ATOM 493 CB LEU A 33 0.639 8.853 1.802 1.00 0.00 C ATOM 494 CG LEU A 33 1.454 7.752 1.132 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.581 6.961 0.172 1.00 0.00 C ATOM 496 CD2 LEU A 33 2.650 8.347 0.409 1.00 0.00 C ATOM 0 H LEU A 33 -1.443 9.604 2.873 1.00 0.00 H new ATOM 0 HA LEU A 33 0.365 7.572 3.510 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.316 8.944 1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.162 9.801 1.674 1.00 0.00 H new ATOM 0 HG LEU A 33 1.823 7.071 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.175 6.178 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.245 6.509 0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.186 7.628 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.223 7.549 -0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.304 9.046 -0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.283 8.873 1.124 1.00 0.00 H new ATOM 508 N CYS A 34 1.392 10.606 4.271 1.00 0.00 N ATOM 509 CA CYS A 34 2.387 11.358 5.027 1.00 0.00 C ATOM 510 C CYS A 34 2.526 10.823 6.455 1.00 0.00 C ATOM 511 O CYS A 34 3.632 10.775 7.000 1.00 0.00 O ATOM 512 CB CYS A 34 2.013 12.843 5.048 1.00 0.00 C ATOM 513 SG CYS A 34 2.188 13.660 3.444 1.00 0.00 S ATOM 0 H CYS A 34 0.639 11.176 3.885 1.00 0.00 H new ATOM 0 HA CYS A 34 3.351 11.237 4.533 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.982 12.944 5.387 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.640 13.356 5.777 1.00 0.00 H new ATOM 0 HG CYS A 34 2.976 12.959 2.684 1.00 0.00 H new ATOM 519 N LEU A 35 1.410 10.404 7.050 1.00 0.00 N ATOM 520 CA LEU A 35 1.422 9.872 8.395 1.00 0.00 C ATOM 521 C LEU A 35 1.926 8.432 8.386 1.00 0.00 C ATOM 522 O LEU A 35 2.702 8.034 9.249 1.00 0.00 O ATOM 523 CB LEU A 35 0.023 9.951 9.017 1.00 0.00 C ATOM 524 CG LEU A 35 -0.543 8.618 9.491 1.00 0.00 C ATOM 525 CD1 LEU A 35 -0.627 8.575 11.009 1.00 0.00 C ATOM 526 CD2 LEU A 35 -1.900 8.355 8.867 1.00 0.00 C ATOM 0 H LEU A 35 0.488 10.426 6.613 1.00 0.00 H new ATOM 0 HA LEU A 35 2.099 10.473 9.002 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.055 10.637 9.863 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.661 10.380 8.285 1.00 0.00 H new ATOM 0 HG LEU A 35 0.136 7.829 9.168 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.034 7.614 11.324 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.369 8.703 11.432 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.277 9.377 11.360 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.284 7.398 9.220 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.591 9.149 9.150 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.802 8.328 7.782 1.00 0.00 H new ATOM 538 N ILE A 36 1.484 7.655 7.396 1.00 0.00 N ATOM 539 CA ILE A 36 1.863 6.246 7.304 1.00 0.00 C ATOM 540 C ILE A 36 3.364 6.103 7.102 1.00 0.00 C ATOM 541 O ILE A 36 4.002 5.275 7.745 1.00 0.00 O ATOM 542 CB ILE A 36 1.122 5.521 6.156 1.00 0.00 C ATOM 543 CG1 ILE A 36 -0.382 5.503 6.422 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.640 4.097 5.987 1.00 0.00 C ATOM 545 CD1 ILE A 36 -1.207 5.216 5.185 1.00 0.00 C ATOM 0 H ILE A 36 0.866 7.976 6.651 1.00 0.00 H new ATOM 0 HA ILE A 36 1.575 5.781 8.246 1.00 0.00 H new ATOM 0 HB ILE A 36 1.312 6.068 5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.601 4.750 7.179 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.682 6.466 6.835 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.103 3.609 5.174 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.705 4.122 5.755 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.483 3.541 6.911 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.266 5.218 5.445 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.016 5.983 4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.934 4.240 4.784 1.00 0.00 H new ATOM 557 N ALA A 37 3.922 6.924 6.219 1.00 0.00 N ATOM 558 CA ALA A 37 5.358 6.919 5.970 1.00 0.00 C ATOM 559 C ALA A 37 6.123 7.227 7.253 1.00 0.00 C ATOM 560 O ALA A 37 7.200 6.683 7.496 1.00 0.00 O ATOM 561 CB ALA A 37 5.706 7.923 4.881 1.00 0.00 C ATOM 0 H ALA A 37 3.401 7.602 5.663 1.00 0.00 H new ATOM 0 HA ALA A 37 5.651 5.926 5.630 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.781 7.910 4.704 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.184 7.658 3.962 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.402 8.921 5.196 1.00 0.00 H new ATOM 567 N ALA A 38 5.548 8.093 8.079 1.00 0.00 N ATOM 568 CA ALA A 38 6.137 8.435 9.365 1.00 0.00 C ATOM 569 C ALA A 38 5.964 7.288 10.357 1.00 0.00 C ATOM 570 O ALA A 38 6.906 6.910 11.056 1.00 0.00 O ATOM 571 CB ALA A 38 5.503 9.708 9.907 1.00 0.00 C ATOM 0 H ALA A 38 4.670 8.572 7.878 1.00 0.00 H new ATOM 0 HA ALA A 38 7.204 8.606 9.225 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.950 9.956 10.870 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.673 10.526 9.207 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.431 9.555 10.033 1.00 0.00 H new ATOM 577 N GLU A 39 4.755 6.735 10.401 1.00 0.00 N ATOM 578 CA GLU A 39 4.439 5.635 11.303 1.00 0.00 C ATOM 579 C GLU A 39 5.270 4.397 10.984 1.00 0.00 C ATOM 580 O GLU A 39 5.835 3.771 11.879 1.00 0.00 O ATOM 581 CB GLU A 39 2.951 5.296 11.208 1.00 0.00 C ATOM 582 CG GLU A 39 2.086 6.110 12.153 1.00 0.00 C ATOM 583 CD GLU A 39 2.451 5.894 13.602 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.370 6.582 14.099 1.00 0.00 O ATOM 585 OE2 GLU A 39 1.821 5.038 14.255 1.00 0.00 O ATOM 0 H GLU A 39 3.974 7.034 9.817 1.00 0.00 H new ATOM 0 HA GLU A 39 4.680 5.953 12.318 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.613 5.461 10.185 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.813 4.236 11.423 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.185 7.168 11.911 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.040 5.845 12.002 1.00 0.00 H new ATOM 592 N ALA A 40 5.345 4.055 9.705 1.00 0.00 N ATOM 593 CA ALA A 40 6.070 2.870 9.271 1.00 0.00 C ATOM 594 C ALA A 40 7.571 3.124 9.245 1.00 0.00 C ATOM 595 O ALA A 40 8.364 2.188 9.354 1.00 0.00 O ATOM 596 CB ALA A 40 5.584 2.431 7.897 1.00 0.00 C ATOM 0 H ALA A 40 4.911 4.584 8.948 1.00 0.00 H new ATOM 0 HA ALA A 40 5.876 2.072 9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.134 1.544 7.583 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.520 2.201 7.944 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.750 3.234 7.179 1.00 0.00 H new ATOM 602 N GLY A 41 7.952 4.390 9.127 1.00 0.00 N ATOM 603 CA GLY A 41 9.354 4.746 9.086 1.00 0.00 C ATOM 604 C GLY A 41 10.000 4.378 7.765 1.00 0.00 C ATOM 605 O GLY A 41 11.023 3.689 7.738 1.00 0.00 O ATOM 0 H GLY A 41 7.309 5.179 9.059 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.460 5.818 9.254 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.879 4.242 9.898 1.00 0.00 H new ATOM 609 N LEU A 42 9.401 4.831 6.672 1.00 0.00 N ATOM 610 CA LEU A 42 9.898 4.534 5.345 1.00 0.00 C ATOM 611 C LEU A 42 9.535 5.688 4.405 1.00 0.00 C ATOM 612 O LEU A 42 8.709 6.532 4.755 1.00 0.00 O ATOM 613 CB LEU A 42 9.319 3.190 4.887 1.00 0.00 C ATOM 614 CG LEU A 42 8.752 3.137 3.477 1.00 0.00 C ATOM 615 CD1 LEU A 42 9.728 2.425 2.555 1.00 0.00 C ATOM 616 CD2 LEU A 42 7.400 2.441 3.469 1.00 0.00 C ATOM 0 H LEU A 42 8.562 5.411 6.685 1.00 0.00 H new ATOM 0 HA LEU A 42 10.984 4.441 5.340 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.103 2.437 4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.530 2.905 5.582 1.00 0.00 H new ATOM 0 HG LEU A 42 8.608 4.156 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.316 2.390 1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 42 10.675 2.964 2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.893 1.409 2.915 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.011 2.413 2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.513 1.423 3.842 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.706 2.987 4.108 1.00 0.00 H new ATOM 628 N THR A 43 10.157 5.739 3.233 1.00 0.00 N ATOM 629 CA THR A 43 10.001 6.886 2.345 1.00 0.00 C ATOM 630 C THR A 43 8.620 6.923 1.690 1.00 0.00 C ATOM 631 O THR A 43 8.009 5.883 1.425 1.00 0.00 O ATOM 632 CB THR A 43 11.081 6.899 1.250 1.00 0.00 C ATOM 633 OG1 THR A 43 11.378 5.563 0.837 1.00 0.00 O ATOM 634 CG2 THR A 43 12.350 7.578 1.746 1.00 0.00 C ATOM 0 H THR A 43 10.770 5.006 2.877 1.00 0.00 H new ATOM 0 HA THR A 43 10.112 7.772 2.970 1.00 0.00 H new ATOM 0 HB THR A 43 10.696 7.463 0.400 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.065 5.582 0.139 1.00 0.00 H new ATOM 0 HG21 THR A 43 13.098 7.574 0.953 1.00 0.00 H new ATOM 0 HG22 THR A 43 12.126 8.607 2.029 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.736 7.040 2.612 1.00 0.00 H new ATOM 642 N GLU A 44 8.154 8.135 1.414 1.00 0.00 N ATOM 643 CA GLU A 44 6.825 8.365 0.853 1.00 0.00 C ATOM 644 C GLU A 44 6.623 7.634 -0.474 1.00 0.00 C ATOM 645 O GLU A 44 5.594 6.992 -0.680 1.00 0.00 O ATOM 646 CB GLU A 44 6.613 9.861 0.648 1.00 0.00 C ATOM 647 CG GLU A 44 5.902 10.545 1.808 1.00 0.00 C ATOM 648 CD GLU A 44 5.093 11.753 1.373 1.00 0.00 C ATOM 649 OE1 GLU A 44 4.973 11.989 0.149 1.00 0.00 O ATOM 650 OE2 GLU A 44 4.581 12.479 2.249 1.00 0.00 O ATOM 0 H GLU A 44 8.688 8.990 1.573 1.00 0.00 H new ATOM 0 HA GLU A 44 6.095 7.970 1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.581 10.338 0.495 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.034 10.015 -0.263 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.242 9.828 2.297 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.640 10.855 2.548 1.00 0.00 H new ATOM 657 N GLU A 45 7.609 7.732 -1.364 1.00 0.00 N ATOM 658 CA GLU A 45 7.506 7.153 -2.702 1.00 0.00 C ATOM 659 C GLU A 45 7.196 5.662 -2.646 1.00 0.00 C ATOM 660 O GLU A 45 6.285 5.187 -3.326 1.00 0.00 O ATOM 661 CB GLU A 45 8.801 7.384 -3.479 1.00 0.00 C ATOM 662 CG GLU A 45 8.582 7.990 -4.854 1.00 0.00 C ATOM 663 CD GLU A 45 8.936 7.038 -5.975 1.00 0.00 C ATOM 664 OE1 GLU A 45 10.133 6.713 -6.133 1.00 0.00 O ATOM 665 OE2 GLU A 45 8.023 6.614 -6.712 1.00 0.00 O ATOM 0 H GLU A 45 8.492 8.209 -1.181 1.00 0.00 H new ATOM 0 HA GLU A 45 6.682 7.650 -3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.450 8.041 -2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.324 6.434 -3.588 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.538 8.289 -4.953 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.183 8.895 -4.948 1.00 0.00 H new ATOM 672 N GLN A 46 7.948 4.932 -1.828 1.00 0.00 N ATOM 673 CA GLN A 46 7.745 3.495 -1.674 1.00 0.00 C ATOM 674 C GLN A 46 6.339 3.210 -1.172 1.00 0.00 C ATOM 675 O GLN A 46 5.625 2.379 -1.730 1.00 0.00 O ATOM 676 CB GLN A 46 8.764 2.907 -0.699 1.00 0.00 C ATOM 677 CG GLN A 46 10.205 3.247 -1.032 1.00 0.00 C ATOM 678 CD GLN A 46 10.948 2.075 -1.641 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.420 1.360 -2.493 1.00 0.00 O ATOM 680 NE2 GLN A 46 12.180 1.871 -1.202 1.00 0.00 N ATOM 0 H GLN A 46 8.705 5.313 -1.260 1.00 0.00 H new ATOM 0 HA GLN A 46 7.880 3.029 -2.650 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.540 3.266 0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.652 1.823 -0.682 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.226 4.088 -1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.719 3.568 -0.126 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.578 2.489 -0.495 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.731 1.096 -1.571 1.00 0.00 H new ATOM 689 N THR A 47 5.950 3.927 -0.124 1.00 0.00 N ATOM 690 CA THR A 47 4.627 3.791 0.468 1.00 0.00 C ATOM 691 C THR A 47 3.530 4.036 -0.566 1.00 0.00 C ATOM 692 O THR A 47 2.577 3.266 -0.673 1.00 0.00 O ATOM 693 CB THR A 47 4.452 4.782 1.636 1.00 0.00 C ATOM 694 OG1 THR A 47 5.677 4.885 2.376 1.00 0.00 O ATOM 695 CG2 THR A 47 3.335 4.337 2.565 1.00 0.00 C ATOM 0 H THR A 47 6.542 4.617 0.338 1.00 0.00 H new ATOM 0 HA THR A 47 4.539 2.770 0.839 1.00 0.00 H new ATOM 0 HB THR A 47 4.191 5.755 1.220 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.323 5.419 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.233 5.053 3.380 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.399 4.284 2.009 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.571 3.354 2.973 1.00 0.00 H new ATOM 703 N GLN A 48 3.687 5.100 -1.336 1.00 0.00 N ATOM 704 CA GLN A 48 2.691 5.492 -2.321 1.00 0.00 C ATOM 705 C GLN A 48 2.573 4.457 -3.434 1.00 0.00 C ATOM 706 O GLN A 48 1.472 4.004 -3.751 1.00 0.00 O ATOM 707 CB GLN A 48 3.049 6.857 -2.911 1.00 0.00 C ATOM 708 CG GLN A 48 1.873 7.590 -3.533 1.00 0.00 C ATOM 709 CD GLN A 48 2.252 8.299 -4.818 1.00 0.00 C ATOM 710 OE1 GLN A 48 1.933 7.836 -5.914 1.00 0.00 O ATOM 711 NE2 GLN A 48 2.939 9.423 -4.695 1.00 0.00 N ATOM 0 H GLN A 48 4.502 5.713 -1.297 1.00 0.00 H new ATOM 0 HA GLN A 48 1.726 5.556 -1.818 1.00 0.00 H new ATOM 0 HB2 GLN A 48 3.477 7.480 -2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.822 6.723 -3.668 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.071 6.880 -3.735 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.483 8.317 -2.821 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.183 9.773 -3.768 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.224 9.940 -5.527 1.00 0.00 H new ATOM 720 N LYS A 49 3.709 4.079 -4.015 1.00 0.00 N ATOM 721 CA LYS A 49 3.724 3.116 -5.109 1.00 0.00 C ATOM 722 C LYS A 49 3.166 1.773 -4.653 1.00 0.00 C ATOM 723 O LYS A 49 2.470 1.084 -5.404 1.00 0.00 O ATOM 724 CB LYS A 49 5.149 2.933 -5.637 1.00 0.00 C ATOM 725 CG LYS A 49 5.669 4.128 -6.414 1.00 0.00 C ATOM 726 CD LYS A 49 6.086 3.739 -7.825 1.00 0.00 C ATOM 727 CE LYS A 49 7.489 3.153 -7.854 1.00 0.00 C ATOM 728 NZ LYS A 49 8.467 4.009 -7.132 1.00 0.00 N ATOM 0 H LYS A 49 4.630 4.426 -3.746 1.00 0.00 H new ATOM 0 HA LYS A 49 3.094 3.502 -5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.816 2.738 -4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.179 2.052 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.897 4.896 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.520 4.562 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.380 3.012 -8.226 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.044 4.615 -8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.476 2.160 -7.405 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.809 3.031 -8.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.396 3.940 -7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.143 4.997 -7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.547 3.689 -6.146 1.00 0.00 H new ATOM 742 N TRP A 50 3.471 1.418 -3.415 1.00 0.00 N ATOM 743 CA TRP A 50 2.993 0.175 -2.838 1.00 0.00 C ATOM 744 C TRP A 50 1.479 0.222 -2.624 1.00 0.00 C ATOM 745 O TRP A 50 0.760 -0.682 -3.048 1.00 0.00 O ATOM 746 CB TRP A 50 3.718 -0.109 -1.520 1.00 0.00 C ATOM 747 CG TRP A 50 3.420 -1.464 -0.964 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.159 -2.598 -1.119 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.294 -1.824 -0.166 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.556 -3.643 -0.466 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.408 -3.193 0.124 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.201 -1.119 0.324 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.467 -3.869 0.890 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.269 -1.783 1.082 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.402 -3.150 1.359 1.00 0.00 C ATOM 0 H TRP A 50 4.050 1.977 -2.789 1.00 0.00 H new ATOM 0 HA TRP A 50 3.209 -0.635 -3.535 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.793 -0.016 -1.677 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.436 0.647 -0.787 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.083 -2.664 -1.674 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.907 -4.600 -0.427 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.087 -0.066 0.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.572 -4.922 1.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.581 -1.243 1.471 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.351 -3.646 1.954 1.00 0.00 H new ATOM 766 N PHE A 51 0.996 1.277 -1.970 1.00 0.00 N ATOM 767 CA PHE A 51 -0.438 1.439 -1.726 1.00 0.00 C ATOM 768 C PHE A 51 -1.198 1.429 -3.050 1.00 0.00 C ATOM 769 O PHE A 51 -2.268 0.835 -3.170 1.00 0.00 O ATOM 770 CB PHE A 51 -0.716 2.753 -0.985 1.00 0.00 C ATOM 771 CG PHE A 51 -0.778 2.617 0.512 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.353 2.274 1.230 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.961 2.842 1.201 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.309 2.151 2.604 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.011 2.722 2.575 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.875 2.375 3.277 1.00 0.00 C ATOM 0 H PHE A 51 1.574 2.031 -1.600 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.776 0.608 -1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.062 3.473 -1.241 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.661 3.164 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.283 2.100 0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.853 3.114 0.656 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.200 1.880 3.152 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.938 2.899 3.100 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.912 2.279 4.352 1.00 0.00 H new ATOM 786 N LYS A 52 -0.609 2.076 -4.050 1.00 0.00 N ATOM 787 CA LYS A 52 -1.203 2.180 -5.377 1.00 0.00 C ATOM 788 C LYS A 52 -1.294 0.817 -6.059 1.00 0.00 C ATOM 789 O LYS A 52 -2.242 0.546 -6.794 1.00 0.00 O ATOM 790 CB LYS A 52 -0.371 3.131 -6.239 1.00 0.00 C ATOM 791 CG LYS A 52 -1.195 4.133 -7.032 1.00 0.00 C ATOM 792 CD LYS A 52 -0.311 5.014 -7.904 1.00 0.00 C ATOM 793 CE LYS A 52 0.333 4.219 -9.030 1.00 0.00 C ATOM 794 NZ LYS A 52 1.488 4.937 -9.634 1.00 0.00 N ATOM 0 H LYS A 52 0.294 2.543 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.215 2.568 -5.264 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.322 3.674 -5.596 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.231 2.543 -6.932 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.912 3.602 -7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.770 4.756 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.906 5.825 -8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.465 5.472 -7.291 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.667 3.254 -8.647 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.410 4.016 -9.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.896 4.359 -10.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.167 5.846 -10.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.210 5.108 -8.905 1.00 0.00 H new ATOM 808 N GLN A 53 -0.309 -0.041 -5.813 1.00 0.00 N ATOM 809 CA GLN A 53 -0.246 -1.336 -6.479 1.00 0.00 C ATOM 810 C GLN A 53 -1.271 -2.303 -5.898 1.00 0.00 C ATOM 811 O GLN A 53 -1.804 -3.153 -6.610 1.00 0.00 O ATOM 812 CB GLN A 53 1.176 -1.923 -6.399 1.00 0.00 C ATOM 813 CG GLN A 53 1.477 -2.729 -5.139 1.00 0.00 C ATOM 814 CD GLN A 53 1.814 -4.173 -5.442 1.00 0.00 C ATOM 815 OE1 GLN A 53 1.093 -5.085 -5.045 1.00 0.00 O ATOM 816 NE2 GLN A 53 2.918 -4.391 -6.137 1.00 0.00 N ATOM 0 H GLN A 53 0.454 0.137 -5.160 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.491 -1.186 -7.530 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.337 -2.562 -7.267 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.894 -1.105 -6.468 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.310 -2.269 -4.607 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.615 -2.692 -4.473 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.489 -3.605 -6.448 1.00 0.00 H new ATOM 0 HE22 GLN A 53 3.199 -5.345 -6.362 1.00 0.00 H new ATOM 825 N ARG A 54 -1.571 -2.146 -4.610 1.00 0.00 N ATOM 826 CA ARG A 54 -2.495 -3.042 -3.921 1.00 0.00 C ATOM 827 C ARG A 54 -3.923 -2.798 -4.359 1.00 0.00 C ATOM 828 O ARG A 54 -4.787 -3.648 -4.170 1.00 0.00 O ATOM 829 CB ARG A 54 -2.400 -2.859 -2.414 1.00 0.00 C ATOM 830 CG ARG A 54 -1.031 -3.159 -1.876 1.00 0.00 C ATOM 831 CD ARG A 54 -0.888 -4.626 -1.513 1.00 0.00 C ATOM 832 NE ARG A 54 -0.017 -5.344 -2.444 1.00 0.00 N ATOM 833 CZ ARG A 54 0.519 -6.539 -2.192 1.00 0.00 C ATOM 834 NH1 ARG A 54 0.288 -7.151 -1.036 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.290 -7.116 -3.103 1.00 0.00 N ATOM 0 H ARG A 54 -1.187 -1.406 -4.023 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.212 -4.062 -4.182 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.669 -1.834 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.127 -3.509 -1.927 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.280 -2.892 -2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.842 -2.545 -0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.486 -4.711 -0.503 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.872 -5.094 -1.505 1.00 0.00 H new ATOM 0 HE ARG A 54 0.193 -4.904 -3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.303 -6.707 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.702 -8.065 -0.851 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.470 -6.646 -3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.703 -8.030 -2.917 1.00 0.00 H new ATOM 849 N LEU A 55 -4.161 -1.633 -4.933 1.00 0.00 N ATOM 850 CA LEU A 55 -5.495 -1.263 -5.389 1.00 0.00 C ATOM 851 C LEU A 55 -6.047 -2.295 -6.372 1.00 0.00 C ATOM 852 O LEU A 55 -7.167 -2.778 -6.213 1.00 0.00 O ATOM 853 CB LEU A 55 -5.477 0.120 -6.032 1.00 0.00 C ATOM 854 CG LEU A 55 -5.967 1.253 -5.132 1.00 0.00 C ATOM 855 CD1 LEU A 55 -5.366 2.577 -5.563 1.00 0.00 C ATOM 856 CD2 LEU A 55 -7.483 1.325 -5.153 1.00 0.00 C ATOM 0 H LEU A 55 -3.448 -0.922 -5.096 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.150 -1.237 -4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.459 0.343 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.095 0.096 -6.930 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.643 1.047 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.728 3.371 -4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.279 2.521 -5.499 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.658 2.792 -6.591 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.818 2.137 -4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.825 1.507 -6.172 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.897 0.382 -4.795 1.00 0.00 H new ATOM 868 N ALA A 56 -5.256 -2.636 -7.381 1.00 0.00 N ATOM 869 CA ALA A 56 -5.655 -3.651 -8.350 1.00 0.00 C ATOM 870 C ALA A 56 -5.683 -5.034 -7.705 1.00 0.00 C ATOM 871 O ALA A 56 -6.549 -5.857 -8.014 1.00 0.00 O ATOM 872 CB ALA A 56 -4.716 -3.639 -9.548 1.00 0.00 C ATOM 0 H ALA A 56 -4.337 -2.227 -7.550 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.662 -3.417 -8.696 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.027 -4.402 -10.262 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.749 -2.660 -10.026 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.699 -3.847 -9.215 1.00 0.00 H new ATOM 878 N GLU A 57 -4.746 -5.273 -6.791 1.00 0.00 N ATOM 879 CA GLU A 57 -4.650 -6.556 -6.101 1.00 0.00 C ATOM 880 C GLU A 57 -5.912 -6.812 -5.283 1.00 0.00 C ATOM 881 O GLU A 57 -6.531 -7.868 -5.393 1.00 0.00 O ATOM 882 CB GLU A 57 -3.424 -6.590 -5.181 1.00 0.00 C ATOM 883 CG GLU A 57 -2.130 -6.136 -5.841 1.00 0.00 C ATOM 884 CD GLU A 57 -1.618 -7.116 -6.873 1.00 0.00 C ATOM 885 OE1 GLU A 57 -1.435 -8.304 -6.535 1.00 0.00 O ATOM 886 OE2 GLU A 57 -1.391 -6.699 -8.027 1.00 0.00 O ATOM 0 H GLU A 57 -4.040 -4.592 -6.510 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.544 -7.337 -6.854 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.617 -5.957 -4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.291 -7.606 -4.810 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.291 -5.168 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.368 -5.993 -5.075 1.00 0.00 H new