USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 307 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 GLN : amide:sc= -0.138 K(o=-0.14,f=-2.1!) USER MOD Single : A 12 GLN : amide:sc= -1.92 K(o=-1.9,f=-6.9!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 164:sc= -1.51 (180deg=-1.91) USER MOD Single : A 23 ASN : amide:sc= -3.15! C(o=-3.1!,f=-10!) USER MOD Single : A 27 ASN : amide:sc= 0.851 K(o=0.85,f=-2.2) USER MOD Single : A 29 GLN : amide:sc= -0.183 K(o=-0.18,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot -89:sc= 0.535 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0.174 X(o=0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.732 7.715 1.198 1.00 0.00 N ATOM 84 CA PHE A 9 2.597 6.299 1.494 1.00 0.00 C ATOM 85 C PHE A 9 3.849 5.529 1.069 1.00 0.00 C ATOM 86 O PHE A 9 3.787 4.673 0.187 1.00 0.00 O ATOM 87 CB PHE A 9 1.401 5.785 0.691 1.00 0.00 C ATOM 88 CG PHE A 9 0.130 6.619 0.866 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.495 6.660 2.074 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.375 7.319 -0.185 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.675 7.433 2.237 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.555 8.093 -0.022 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.180 8.133 1.186 1.00 0.00 C ATOM 0 HA PHE A 9 2.459 6.155 2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.667 5.765 -0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.192 4.757 0.987 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.094 6.105 2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.121 7.286 -1.144 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.171 7.465 3.196 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.956 8.649 -0.856 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.077 8.721 1.310 1.00 0.00 H new ATOM 103 N GLN A 10 4.957 5.860 1.716 1.00 0.00 N ATOM 104 CA GLN A 10 6.222 5.211 1.416 1.00 0.00 C ATOM 105 C GLN A 10 6.352 3.910 2.211 1.00 0.00 C ATOM 106 O GLN A 10 6.228 2.821 1.652 1.00 0.00 O ATOM 107 CB GLN A 10 7.399 6.146 1.699 1.00 0.00 C ATOM 108 CG GLN A 10 8.666 5.351 2.022 1.00 0.00 C ATOM 109 CD GLN A 10 9.918 6.108 1.573 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.855 7.208 1.048 1.00 0.00 O ATOM 111 NE2 GLN A 10 11.055 5.460 1.808 1.00 0.00 N ATOM 0 H GLN A 10 5.005 6.570 2.447 1.00 0.00 H new ATOM 0 HA GLN A 10 6.241 4.969 0.353 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.577 6.785 0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.154 6.802 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.717 5.161 3.094 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.627 4.380 1.527 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.036 4.542 2.251 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.946 5.881 1.545 1.00 0.00 H new ATOM 120 N VAL A 11 6.600 4.066 3.503 1.00 0.00 N ATOM 121 CA VAL A 11 6.748 2.917 4.381 1.00 0.00 C ATOM 122 C VAL A 11 5.710 1.858 4.007 1.00 0.00 C ATOM 123 O VAL A 11 6.047 0.689 3.826 1.00 0.00 O ATOM 124 CB VAL A 11 6.652 3.359 5.842 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.878 2.178 6.788 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.635 4.494 6.138 1.00 0.00 C ATOM 0 H VAL A 11 6.702 4.970 3.963 1.00 0.00 H new ATOM 0 HA VAL A 11 7.732 2.465 4.256 1.00 0.00 H new ATOM 0 HB VAL A 11 5.644 3.737 6.012 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.804 2.520 7.820 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.122 1.414 6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.869 1.757 6.615 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.546 4.789 7.184 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.652 4.155 5.942 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.408 5.348 5.499 1.00 0.00 H new ATOM 136 N GLN A 12 4.467 2.305 3.902 1.00 0.00 N ATOM 137 CA GLN A 12 3.377 1.410 3.553 1.00 0.00 C ATOM 138 C GLN A 12 3.648 0.744 2.203 1.00 0.00 C ATOM 139 O GLN A 12 3.516 -0.472 2.068 1.00 0.00 O ATOM 140 CB GLN A 12 2.040 2.154 3.539 1.00 0.00 C ATOM 141 CG GLN A 12 1.667 2.638 4.941 1.00 0.00 C ATOM 142 CD GLN A 12 1.335 4.132 4.935 1.00 0.00 C ATOM 143 OE1 GLN A 12 1.377 4.799 3.914 1.00 0.00 O ATOM 144 NE2 GLN A 12 1.004 4.617 6.128 1.00 0.00 N ATOM 0 H GLN A 12 4.191 3.275 4.053 1.00 0.00 H new ATOM 0 HA GLN A 12 3.314 0.632 4.314 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.101 3.005 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.258 1.497 3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.811 2.073 5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.493 2.448 5.627 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.989 4.003 6.942 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.765 5.603 6.229 1.00 0.00 H new ATOM 153 N LEU A 13 4.023 1.569 1.236 1.00 0.00 N ATOM 154 CA LEU A 13 4.314 1.076 -0.099 1.00 0.00 C ATOM 155 C LEU A 13 5.475 0.082 -0.028 1.00 0.00 C ATOM 156 O LEU A 13 5.501 -0.901 -0.767 1.00 0.00 O ATOM 157 CB LEU A 13 4.560 2.241 -1.059 1.00 0.00 C ATOM 158 CG LEU A 13 3.316 2.839 -1.720 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.677 4.068 -2.558 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.571 1.785 -2.541 1.00 0.00 C ATOM 0 H LEU A 13 4.132 2.577 1.351 1.00 0.00 H new ATOM 0 HA LEU A 13 3.456 0.538 -0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.074 3.033 -0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.237 1.903 -1.843 1.00 0.00 H new ATOM 0 HG LEU A 13 2.639 3.173 -0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.775 4.473 -3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.130 4.825 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.383 3.782 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.691 2.236 -3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.229 1.399 -3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.261 0.968 -1.889 1.00 0.00 H new ATOM 172 N GLU A 14 6.407 0.372 0.867 1.00 0.00 N ATOM 173 CA GLU A 14 7.568 -0.484 1.044 1.00 0.00 C ATOM 174 C GLU A 14 7.151 -1.824 1.653 1.00 0.00 C ATOM 175 O GLU A 14 7.438 -2.881 1.093 1.00 0.00 O ATOM 176 CB GLU A 14 8.630 0.203 1.904 1.00 0.00 C ATOM 177 CG GLU A 14 9.451 -0.824 2.687 1.00 0.00 C ATOM 178 CD GLU A 14 10.859 -0.299 2.971 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.960 0.899 3.314 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.804 -1.107 2.839 1.00 0.00 O ATOM 0 H GLU A 14 6.382 1.188 1.478 1.00 0.00 H new ATOM 0 HA GLU A 14 8.008 -0.673 0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.290 0.794 1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.150 0.895 2.597 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.949 -1.056 3.626 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.513 -1.753 2.121 1.00 0.00 H new ATOM 187 N GLN A 15 6.481 -1.736 2.793 1.00 0.00 N ATOM 188 CA GLN A 15 6.023 -2.929 3.485 1.00 0.00 C ATOM 189 C GLN A 15 5.144 -3.774 2.560 1.00 0.00 C ATOM 190 O GLN A 15 5.274 -4.996 2.521 1.00 0.00 O ATOM 191 CB GLN A 15 5.275 -2.565 4.769 1.00 0.00 C ATOM 192 CG GLN A 15 6.248 -2.378 5.935 1.00 0.00 C ATOM 193 CD GLN A 15 5.573 -2.703 7.270 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.560 -3.832 7.730 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.014 -1.651 7.863 1.00 0.00 N ATOM 0 H GLN A 15 6.244 -0.858 3.254 1.00 0.00 H new ATOM 0 HA GLN A 15 6.895 -3.520 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.705 -1.648 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.558 -3.349 5.011 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.116 -3.022 5.796 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.612 -1.351 5.948 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.062 -0.732 7.422 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.538 -1.763 8.758 1.00 0.00 H new ATOM 204 N LEU A 16 4.269 -3.088 1.839 1.00 0.00 N ATOM 205 CA LEU A 16 3.368 -3.761 0.918 1.00 0.00 C ATOM 206 C LEU A 16 4.186 -4.442 -0.181 1.00 0.00 C ATOM 207 O LEU A 16 4.030 -5.638 -0.425 1.00 0.00 O ATOM 208 CB LEU A 16 2.318 -2.783 0.386 1.00 0.00 C ATOM 209 CG LEU A 16 1.334 -2.229 1.418 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.641 -0.970 0.893 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.329 -3.300 1.847 1.00 0.00 C ATOM 0 H LEU A 16 4.165 -2.074 1.874 1.00 0.00 H new ATOM 0 HA LEU A 16 2.810 -4.543 1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.835 -1.944 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.749 -3.283 -0.398 1.00 0.00 H new ATOM 0 HG LEU A 16 1.896 -1.941 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.053 -0.596 1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.388 -0.206 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.094 -1.209 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.359 -2.880 2.581 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.232 -3.642 0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.861 -4.142 2.289 1.00 0.00 H new ATOM 223 N ARG A 17 5.041 -3.653 -0.814 1.00 0.00 N ATOM 224 CA ARG A 17 5.884 -4.166 -1.881 1.00 0.00 C ATOM 225 C ARG A 17 6.459 -5.530 -1.495 1.00 0.00 C ATOM 226 O ARG A 17 6.504 -6.444 -2.316 1.00 0.00 O ATOM 227 CB ARG A 17 7.034 -3.203 -2.186 1.00 0.00 C ATOM 228 CG ARG A 17 7.606 -3.456 -3.582 1.00 0.00 C ATOM 229 CD ARG A 17 8.111 -2.157 -4.212 1.00 0.00 C ATOM 230 NE ARG A 17 8.415 -2.373 -5.644 1.00 0.00 N ATOM 231 CZ ARG A 17 7.508 -2.285 -6.626 1.00 0.00 C ATOM 232 NH1 ARG A 17 6.234 -1.984 -6.337 1.00 0.00 N ATOM 233 NH2 ARG A 17 7.874 -2.497 -7.898 1.00 0.00 N ATOM 0 H ARG A 17 5.168 -2.662 -0.609 1.00 0.00 H new ATOM 0 HA ARG A 17 5.265 -4.268 -2.772 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.680 -2.174 -2.115 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.820 -3.322 -1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.423 -4.175 -3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.840 -3.899 -4.218 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.359 -1.375 -4.105 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.004 -1.813 -3.690 1.00 0.00 H new ATOM 0 HE ARG A 17 9.375 -2.603 -5.899 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.955 -1.822 -5.369 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.544 -1.917 -7.085 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.843 -2.725 -8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.183 -2.430 -8.645 1.00 0.00 H new ATOM 247 N SER A 18 6.884 -5.624 -0.243 1.00 0.00 N ATOM 248 CA SER A 18 7.454 -6.861 0.262 1.00 0.00 C ATOM 249 C SER A 18 6.400 -7.969 0.244 1.00 0.00 C ATOM 250 O SER A 18 6.700 -9.111 -0.099 1.00 0.00 O ATOM 251 CB SER A 18 8.005 -6.676 1.677 1.00 0.00 C ATOM 252 OG SER A 18 9.399 -6.965 1.750 1.00 0.00 O ATOM 0 H SER A 18 6.845 -4.864 0.436 1.00 0.00 H new ATOM 0 HA SER A 18 8.282 -7.146 -0.387 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.830 -5.651 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.464 -7.326 2.365 1.00 0.00 H new ATOM 0 HG SER A 18 9.713 -6.833 2.669 1.00 0.00 H new ATOM 258 N MET A 19 5.186 -7.593 0.618 1.00 0.00 N ATOM 259 CA MET A 19 4.085 -8.540 0.649 1.00 0.00 C ATOM 260 C MET A 19 3.744 -9.031 -0.760 1.00 0.00 C ATOM 261 O MET A 19 3.033 -10.022 -0.921 1.00 0.00 O ATOM 262 CB MET A 19 2.855 -7.874 1.269 1.00 0.00 C ATOM 263 CG MET A 19 2.952 -7.857 2.795 1.00 0.00 C ATOM 264 SD MET A 19 1.634 -8.831 3.502 1.00 0.00 S ATOM 265 CE MET A 19 0.743 -7.557 4.380 1.00 0.00 C ATOM 0 H MET A 19 4.941 -6.645 0.902 1.00 0.00 H new ATOM 0 HA MET A 19 4.386 -9.398 1.250 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.762 -6.854 0.896 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.955 -8.408 0.964 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.917 -8.253 3.111 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.893 -6.832 3.160 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.251 -7.922 4.641 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.284 -7.296 5.290 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.651 -6.675 3.747 1.00 0.00 H new ATOM 275 N GLY A 20 4.267 -8.315 -1.744 1.00 0.00 N ATOM 276 CA GLY A 20 4.027 -8.666 -3.134 1.00 0.00 C ATOM 277 C GLY A 20 2.939 -7.779 -3.743 1.00 0.00 C ATOM 278 O GLY A 20 2.226 -8.202 -4.652 1.00 0.00 O ATOM 0 H GLY A 20 4.856 -7.494 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.950 -8.559 -3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.729 -9.712 -3.202 1.00 0.00 H new ATOM 282 N PHE A 21 2.846 -6.566 -3.218 1.00 0.00 N ATOM 283 CA PHE A 21 1.856 -5.617 -3.698 1.00 0.00 C ATOM 284 C PHE A 21 2.486 -4.610 -4.663 1.00 0.00 C ATOM 285 O PHE A 21 2.719 -3.458 -4.299 1.00 0.00 O ATOM 286 CB PHE A 21 1.324 -4.868 -2.475 1.00 0.00 C ATOM 287 CG PHE A 21 0.269 -5.643 -1.682 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.851 -6.098 -2.305 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.452 -5.876 -0.355 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.830 -6.817 -1.569 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.527 -6.595 0.381 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.648 -7.050 -0.242 1.00 0.00 C ATOM 0 H PHE A 21 3.440 -6.219 -2.465 1.00 0.00 H new ATOM 0 HA PHE A 21 1.063 -6.143 -4.229 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.159 -4.631 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.896 -3.920 -2.800 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.996 -5.913 -3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.342 -5.514 0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.719 -7.179 -2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.382 -6.781 1.435 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.393 -7.596 0.318 1.00 0.00 H new ATOM 302 N LEU A 22 2.744 -5.081 -5.874 1.00 0.00 N ATOM 303 CA LEU A 22 3.342 -4.237 -6.894 1.00 0.00 C ATOM 304 C LEU A 22 2.238 -3.487 -7.641 1.00 0.00 C ATOM 305 O LEU A 22 2.206 -3.486 -8.871 1.00 0.00 O ATOM 306 CB LEU A 22 4.252 -5.061 -7.807 1.00 0.00 C ATOM 307 CG LEU A 22 4.978 -6.235 -7.147 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.326 -5.917 -5.691 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.163 -7.524 -7.273 1.00 0.00 C ATOM 0 H LEU A 22 2.550 -6.037 -6.172 1.00 0.00 H new ATOM 0 HA LEU A 22 3.985 -3.485 -6.437 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.653 -5.447 -8.632 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.998 -4.395 -8.240 1.00 0.00 H new ATOM 0 HG LEU A 22 5.918 -6.395 -7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.841 -6.768 -5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.974 -5.041 -5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.411 -5.715 -5.134 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.701 -8.343 -6.796 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.197 -7.393 -6.786 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.010 -7.756 -8.327 1.00 0.00 H new ATOM 321 N ASN A 23 1.360 -2.866 -6.867 1.00 0.00 N ATOM 322 CA ASN A 23 0.256 -2.114 -7.441 1.00 0.00 C ATOM 323 C ASN A 23 0.190 -0.734 -6.784 1.00 0.00 C ATOM 324 O ASN A 23 -0.821 -0.379 -6.179 1.00 0.00 O ATOM 325 CB ASN A 23 -1.078 -2.820 -7.194 1.00 0.00 C ATOM 326 CG ASN A 23 -2.142 -2.343 -8.185 1.00 0.00 C ATOM 327 OD1 ASN A 23 -2.236 -1.174 -8.520 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.936 -3.311 -8.634 1.00 0.00 N ATOM 0 H ASN A 23 1.390 -2.868 -5.847 1.00 0.00 H new ATOM 0 HA ASN A 23 0.426 -2.030 -8.514 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.946 -3.898 -7.287 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.413 -2.627 -6.175 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.678 -3.094 -9.300 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.803 -4.270 -8.313 1.00 0.00 H new ATOM 335 N ARG A 24 1.279 0.006 -6.925 1.00 0.00 N ATOM 336 CA ARG A 24 1.357 1.340 -6.353 1.00 0.00 C ATOM 337 C ARG A 24 0.014 2.059 -6.498 1.00 0.00 C ATOM 338 O ARG A 24 -0.558 2.518 -5.511 1.00 0.00 O ATOM 339 CB ARG A 24 2.448 2.169 -7.034 1.00 0.00 C ATOM 340 CG ARG A 24 2.911 3.313 -6.130 1.00 0.00 C ATOM 341 CD ARG A 24 4.423 3.252 -5.900 1.00 0.00 C ATOM 342 NE ARG A 24 5.007 4.607 -6.014 1.00 0.00 N ATOM 343 CZ ARG A 24 5.088 5.296 -7.161 1.00 0.00 C ATOM 344 NH1 ARG A 24 4.622 4.762 -8.298 1.00 0.00 N ATOM 345 NH2 ARG A 24 5.634 6.520 -7.170 1.00 0.00 N ATOM 0 H ARG A 24 2.115 -0.292 -7.427 1.00 0.00 H new ATOM 0 HA ARG A 24 1.604 1.234 -5.297 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.296 1.529 -7.280 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.070 2.573 -7.973 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.647 4.269 -6.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.391 3.259 -5.173 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.633 2.838 -4.914 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.884 2.586 -6.630 1.00 0.00 H new ATOM 0 HE ARG A 24 5.371 5.044 -5.167 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.205 3.831 -8.291 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.684 5.287 -9.171 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.988 6.927 -6.304 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.696 7.044 -8.043 1.00 0.00 H new ATOM 359 N GLU A 25 -0.449 2.134 -7.737 1.00 0.00 N ATOM 360 CA GLU A 25 -1.714 2.790 -8.024 1.00 0.00 C ATOM 361 C GLU A 25 -2.787 2.330 -7.035 1.00 0.00 C ATOM 362 O GLU A 25 -3.435 3.153 -6.390 1.00 0.00 O ATOM 363 CB GLU A 25 -2.151 2.530 -9.467 1.00 0.00 C ATOM 364 CG GLU A 25 -2.691 3.807 -10.115 1.00 0.00 C ATOM 365 CD GLU A 25 -2.277 3.892 -11.586 1.00 0.00 C ATOM 366 OE1 GLU A 25 -1.053 3.854 -11.834 1.00 0.00 O ATOM 367 OE2 GLU A 25 -3.195 3.994 -12.428 1.00 0.00 O ATOM 0 H GLU A 25 0.028 1.752 -8.553 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.578 3.865 -7.908 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.306 2.154 -10.044 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.919 1.756 -9.485 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.778 3.827 -10.038 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.317 4.678 -9.577 1.00 0.00 H new ATOM 374 N ALA A 26 -2.942 1.017 -6.947 1.00 0.00 N ATOM 375 CA ALA A 26 -3.925 0.438 -6.048 1.00 0.00 C ATOM 376 C ALA A 26 -3.506 0.705 -4.601 1.00 0.00 C ATOM 377 O ALA A 26 -4.261 1.297 -3.831 1.00 0.00 O ATOM 378 CB ALA A 26 -4.073 -1.055 -6.346 1.00 0.00 C ATOM 0 H ALA A 26 -2.403 0.338 -7.484 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.901 0.899 -6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.811 -1.489 -5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.401 -1.190 -7.377 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.113 -1.552 -6.202 1.00 0.00 H new ATOM 384 N ASN A 27 -2.303 0.256 -4.274 1.00 0.00 N ATOM 385 CA ASN A 27 -1.775 0.439 -2.933 1.00 0.00 C ATOM 386 C ASN A 27 -2.064 1.867 -2.466 1.00 0.00 C ATOM 387 O ASN A 27 -2.547 2.074 -1.354 1.00 0.00 O ATOM 388 CB ASN A 27 -0.259 0.231 -2.905 1.00 0.00 C ATOM 389 CG ASN A 27 0.111 -1.169 -3.400 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.704 -2.075 -3.445 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.383 -1.294 -3.767 1.00 0.00 N ATOM 0 H ASN A 27 -1.679 -0.234 -4.915 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.252 -0.292 -2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.226 0.981 -3.529 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.112 0.372 -1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.729 -2.190 -4.112 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.013 -0.494 -3.704 1.00 0.00 H new ATOM 398 N LEU A 28 -1.757 2.815 -3.340 1.00 0.00 N ATOM 399 CA LEU A 28 -1.978 4.217 -3.031 1.00 0.00 C ATOM 400 C LEU A 28 -3.450 4.429 -2.668 1.00 0.00 C ATOM 401 O LEU A 28 -3.778 4.669 -1.507 1.00 0.00 O ATOM 402 CB LEU A 28 -1.496 5.102 -4.182 1.00 0.00 C ATOM 403 CG LEU A 28 -0.950 6.476 -3.788 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.574 6.518 -3.916 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.623 7.586 -4.597 1.00 0.00 C ATOM 0 H LEU A 28 -1.357 2.639 -4.262 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.389 4.513 -2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.718 4.566 -4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.325 5.247 -4.874 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.190 6.651 -2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.936 7.506 -3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.015 5.766 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.858 6.312 -4.948 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.217 8.552 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.435 7.427 -5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.697 7.571 -4.412 1.00 0.00 H new ATOM 417 N GLN A 29 -4.296 4.333 -3.682 1.00 0.00 N ATOM 418 CA GLN A 29 -5.725 4.511 -3.485 1.00 0.00 C ATOM 419 C GLN A 29 -6.175 3.806 -2.203 1.00 0.00 C ATOM 420 O GLN A 29 -6.779 4.426 -1.329 1.00 0.00 O ATOM 421 CB GLN A 29 -6.513 4.005 -4.694 1.00 0.00 C ATOM 422 CG GLN A 29 -6.215 4.850 -5.935 1.00 0.00 C ATOM 423 CD GLN A 29 -7.191 6.024 -6.046 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.306 5.986 -5.553 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.710 7.065 -6.719 1.00 0.00 N ATOM 0 H GLN A 29 -4.020 4.134 -4.644 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.928 5.577 -3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.258 2.963 -4.889 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.581 4.036 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.193 5.225 -5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.285 4.229 -6.828 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.767 7.030 -7.106 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.284 7.898 -6.848 1.00 0.00 H new ATOM 434 N ALA A 30 -5.864 2.520 -2.133 1.00 0.00 N ATOM 435 CA ALA A 30 -6.230 1.724 -0.973 1.00 0.00 C ATOM 436 C ALA A 30 -5.710 2.408 0.293 1.00 0.00 C ATOM 437 O ALA A 30 -6.437 2.536 1.277 1.00 0.00 O ATOM 438 CB ALA A 30 -5.683 0.304 -1.135 1.00 0.00 C ATOM 0 H ALA A 30 -5.363 2.009 -2.860 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.314 1.648 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.957 -0.293 -0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.104 -0.148 -2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.597 0.340 -1.222 1.00 0.00 H new ATOM 444 N LEU A 31 -4.456 2.829 0.227 1.00 0.00 N ATOM 445 CA LEU A 31 -3.830 3.496 1.357 1.00 0.00 C ATOM 446 C LEU A 31 -4.550 4.819 1.624 1.00 0.00 C ATOM 447 O LEU A 31 -4.704 5.225 2.775 1.00 0.00 O ATOM 448 CB LEU A 31 -2.326 3.651 1.122 1.00 0.00 C ATOM 449 CG LEU A 31 -1.482 2.391 1.327 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.195 2.453 0.503 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.201 2.156 2.812 1.00 0.00 C ATOM 0 H LEU A 31 -3.856 2.722 -0.591 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.927 2.891 2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.172 4.006 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.952 4.427 1.789 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.053 1.535 0.968 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.386 1.546 0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.444 2.538 -0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.391 3.320 0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.600 1.255 2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.659 3.010 3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.144 2.036 3.346 1.00 0.00 H new ATOM 463 N ILE A 32 -4.972 5.456 0.542 1.00 0.00 N ATOM 464 CA ILE A 32 -5.672 6.725 0.645 1.00 0.00 C ATOM 465 C ILE A 32 -7.043 6.496 1.285 1.00 0.00 C ATOM 466 O ILE A 32 -7.416 7.192 2.228 1.00 0.00 O ATOM 467 CB ILE A 32 -5.738 7.413 -0.720 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.335 7.699 -1.258 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.596 8.679 -0.655 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.344 7.805 -2.785 1.00 0.00 C ATOM 0 H ILE A 32 -4.843 5.117 -0.411 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.126 7.409 1.295 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.220 6.733 -1.422 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.959 8.627 -0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.654 6.906 -0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.626 9.149 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.608 8.417 -0.346 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.165 9.374 0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.334 8.009 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.698 6.867 -3.213 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.007 8.615 -3.090 1.00 0.00 H new ATOM 482 N ALA A 33 -7.756 5.517 0.747 1.00 0.00 N ATOM 483 CA ALA A 33 -9.077 5.187 1.254 1.00 0.00 C ATOM 484 C ALA A 33 -9.009 5.022 2.773 1.00 0.00 C ATOM 485 O ALA A 33 -9.694 5.730 3.510 1.00 0.00 O ATOM 486 CB ALA A 33 -9.593 3.929 0.553 1.00 0.00 C ATOM 0 H ALA A 33 -7.443 4.942 -0.035 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.782 5.991 1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.584 3.681 0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.651 4.108 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.912 3.100 0.746 1.00 0.00 H new ATOM 492 N THR A 34 -8.177 4.082 3.197 1.00 0.00 N ATOM 493 CA THR A 34 -8.010 3.815 4.616 1.00 0.00 C ATOM 494 C THR A 34 -7.466 5.052 5.332 1.00 0.00 C ATOM 495 O THR A 34 -7.986 5.451 6.373 1.00 0.00 O ATOM 496 CB THR A 34 -7.113 2.584 4.763 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.916 2.943 4.078 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.641 1.378 3.984 1.00 0.00 C ATOM 0 H THR A 34 -7.611 3.496 2.583 1.00 0.00 H new ATOM 0 HA THR A 34 -8.966 3.598 5.092 1.00 0.00 H new ATOM 0 HB THR A 34 -7.024 2.324 5.818 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.989 2.687 3.135 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.968 0.532 4.122 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.634 1.115 4.349 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.699 1.626 2.924 1.00 0.00 H new ATOM 506 N GLY A 35 -6.425 5.626 4.746 1.00 0.00 N ATOM 507 CA GLY A 35 -5.804 6.810 5.314 1.00 0.00 C ATOM 508 C GLY A 35 -4.388 6.504 5.807 1.00 0.00 C ATOM 509 O GLY A 35 -3.897 7.146 6.734 1.00 0.00 O ATOM 0 H GLY A 35 -5.996 5.292 3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.769 7.601 4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.409 7.181 6.142 1.00 0.00 H new ATOM 513 N GLY A 36 -3.772 5.523 5.164 1.00 0.00 N ATOM 514 CA GLY A 36 -2.422 5.124 5.525 1.00 0.00 C ATOM 515 C GLY A 36 -2.441 3.959 6.516 1.00 0.00 C ATOM 516 O GLY A 36 -1.899 4.065 7.615 1.00 0.00 O ATOM 0 H GLY A 36 -4.183 4.993 4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.873 4.835 4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.894 5.971 5.964 1.00 0.00 H new ATOM 520 N ASP A 37 -3.071 2.873 6.092 1.00 0.00 N ATOM 521 CA ASP A 37 -3.168 1.689 6.928 1.00 0.00 C ATOM 522 C ASP A 37 -2.849 0.450 6.090 1.00 0.00 C ATOM 523 O ASP A 37 -3.677 0.001 5.298 1.00 0.00 O ATOM 524 CB ASP A 37 -4.581 1.527 7.492 1.00 0.00 C ATOM 525 CG ASP A 37 -4.652 0.932 8.900 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.663 0.272 9.287 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.692 1.150 9.557 1.00 0.00 O ATOM 0 H ASP A 37 -3.519 2.789 5.180 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.462 1.799 7.751 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.066 2.503 7.502 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.155 0.893 6.817 1.00 0.00 H new ATOM 532 N VAL A 38 -1.647 -0.068 6.292 1.00 0.00 N ATOM 533 CA VAL A 38 -1.208 -1.247 5.564 1.00 0.00 C ATOM 534 C VAL A 38 -2.108 -2.430 5.928 1.00 0.00 C ATOM 535 O VAL A 38 -2.708 -3.051 5.052 1.00 0.00 O ATOM 536 CB VAL A 38 0.272 -1.514 5.843 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.699 -2.874 5.287 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.147 -0.392 5.280 1.00 0.00 C ATOM 0 H VAL A 38 -0.963 0.307 6.949 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.298 -1.088 4.489 1.00 0.00 H new ATOM 0 HB VAL A 38 0.410 -1.536 6.924 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.755 -3.038 5.499 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.108 -3.661 5.756 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.538 -2.893 4.209 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.194 -0.606 5.492 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.002 -0.323 4.202 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.869 0.554 5.745 1.00 0.00 H new ATOM 548 N ASP A 39 -2.173 -2.707 7.222 1.00 0.00 N ATOM 549 CA ASP A 39 -2.989 -3.804 7.712 1.00 0.00 C ATOM 550 C ASP A 39 -4.377 -3.727 7.073 1.00 0.00 C ATOM 551 O ASP A 39 -4.834 -4.689 6.457 1.00 0.00 O ATOM 552 CB ASP A 39 -3.162 -3.726 9.230 1.00 0.00 C ATOM 553 CG ASP A 39 -3.290 -5.077 9.937 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.776 -6.019 9.276 1.00 0.00 O ATOM 555 OD2 ASP A 39 -2.899 -5.136 11.123 1.00 0.00 O ATOM 0 H ASP A 39 -1.674 -2.190 7.946 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.489 -4.738 7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.310 -3.192 9.651 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.050 -3.133 9.449 1.00 0.00 H new ATOM 560 N ALA A 40 -5.007 -2.574 7.241 1.00 0.00 N ATOM 561 CA ALA A 40 -6.334 -2.360 6.688 1.00 0.00 C ATOM 562 C ALA A 40 -6.270 -2.471 5.164 1.00 0.00 C ATOM 563 O ALA A 40 -7.023 -3.236 4.562 1.00 0.00 O ATOM 564 CB ALA A 40 -6.867 -1.002 7.152 1.00 0.00 C ATOM 0 H ALA A 40 -4.624 -1.779 7.752 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.027 -3.122 7.045 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.862 -0.841 6.738 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.920 -0.985 8.241 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.199 -0.212 6.809 1.00 0.00 H new ATOM 570 N ALA A 41 -5.365 -1.697 4.583 1.00 0.00 N ATOM 571 CA ALA A 41 -5.194 -1.700 3.140 1.00 0.00 C ATOM 572 C ALA A 41 -5.129 -3.145 2.641 1.00 0.00 C ATOM 573 O ALA A 41 -5.835 -3.514 1.704 1.00 0.00 O ATOM 574 CB ALA A 41 -3.943 -0.899 2.773 1.00 0.00 C ATOM 0 H ALA A 41 -4.743 -1.064 5.085 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.043 -1.221 2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.814 -0.901 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.052 0.127 3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.070 -1.352 3.243 1.00 0.00 H new ATOM 580 N VAL A 42 -4.275 -3.923 3.290 1.00 0.00 N ATOM 581 CA VAL A 42 -4.108 -5.319 2.923 1.00 0.00 C ATOM 582 C VAL A 42 -5.483 -5.986 2.832 1.00 0.00 C ATOM 583 O VAL A 42 -5.823 -6.577 1.809 1.00 0.00 O ATOM 584 CB VAL A 42 -3.173 -6.012 3.915 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.111 -7.518 3.651 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.775 -5.391 3.876 1.00 0.00 C ATOM 0 H VAL A 42 -3.692 -3.613 4.067 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.640 -5.403 1.942 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.578 -5.864 4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.439 -7.986 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.108 -7.947 3.753 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.742 -7.695 2.641 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.130 -5.902 4.591 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.359 -5.494 2.874 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.839 -4.334 4.136 1.00 0.00 H new ATOM 596 N GLU A 43 -6.236 -5.867 3.916 1.00 0.00 N ATOM 597 CA GLU A 43 -7.565 -6.450 3.971 1.00 0.00 C ATOM 598 C GLU A 43 -8.356 -6.088 2.713 1.00 0.00 C ATOM 599 O GLU A 43 -9.154 -6.888 2.225 1.00 0.00 O ATOM 600 CB GLU A 43 -8.307 -6.005 5.233 1.00 0.00 C ATOM 601 CG GLU A 43 -7.863 -6.821 6.448 1.00 0.00 C ATOM 602 CD GLU A 43 -8.944 -7.821 6.862 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.886 -7.383 7.557 1.00 0.00 O ATOM 604 OE2 GLU A 43 -8.805 -9.001 6.474 1.00 0.00 O ATOM 0 H GLU A 43 -5.950 -5.375 4.763 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.463 -7.534 4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.121 -4.946 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.381 -6.119 5.087 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.940 -7.353 6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.644 -6.151 7.280 1.00 0.00 H new ATOM 611 N LYS A 44 -8.109 -4.882 2.223 1.00 0.00 N ATOM 612 CA LYS A 44 -8.788 -4.405 1.031 1.00 0.00 C ATOM 613 C LYS A 44 -8.072 -4.944 -0.209 1.00 0.00 C ATOM 614 O LYS A 44 -8.655 -5.699 -0.987 1.00 0.00 O ATOM 615 CB LYS A 44 -8.907 -2.880 1.057 1.00 0.00 C ATOM 616 CG LYS A 44 -10.159 -2.441 1.820 1.00 0.00 C ATOM 617 CD LYS A 44 -9.861 -2.271 3.311 1.00 0.00 C ATOM 618 CE LYS A 44 -11.110 -2.537 4.153 1.00 0.00 C ATOM 619 NZ LYS A 44 -10.802 -2.397 5.594 1.00 0.00 N ATOM 0 H LYS A 44 -7.448 -4.221 2.630 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.810 -4.782 0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.022 -2.450 1.526 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.945 -2.497 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.528 -1.501 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.949 -3.180 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.066 -2.955 3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.499 -1.261 3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.899 -1.839 3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.485 -3.540 3.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.660 -2.581 6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.064 -3.080 5.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.465 -1.432 5.785 1.00 0.00 H new ATOM 633 N LEU A 45 -6.820 -4.537 -0.355 1.00 0.00 N ATOM 634 CA LEU A 45 -6.019 -4.970 -1.487 1.00 0.00 C ATOM 635 C LEU A 45 -6.285 -6.452 -1.757 1.00 0.00 C ATOM 636 O LEU A 45 -6.411 -6.864 -2.909 1.00 0.00 O ATOM 637 CB LEU A 45 -4.543 -4.642 -1.256 1.00 0.00 C ATOM 638 CG LEU A 45 -4.124 -3.198 -1.540 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.758 -2.892 -0.921 1.00 0.00 C ATOM 640 CD2 LEU A 45 -4.152 -2.904 -3.041 1.00 0.00 C ATOM 0 H LEU A 45 -6.340 -3.912 0.292 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.305 -4.425 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.298 -4.873 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.942 -5.303 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.848 -2.533 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.484 -1.860 -1.137 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.807 -3.036 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.009 -3.562 -1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.850 -1.871 -3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.464 -3.575 -3.556 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.162 -3.056 -3.423 1.00 0.00 H new ATOM 652 N ARG A 46 -6.362 -7.213 -0.675 1.00 0.00 N ATOM 653 CA ARG A 46 -6.610 -8.641 -0.781 1.00 0.00 C ATOM 654 C ARG A 46 -7.928 -8.898 -1.515 1.00 0.00 C ATOM 655 O ARG A 46 -7.960 -9.630 -2.503 1.00 0.00 O ATOM 656 CB ARG A 46 -6.669 -9.294 0.602 1.00 0.00 C ATOM 657 CG ARG A 46 -5.267 -9.643 1.103 1.00 0.00 C ATOM 658 CD ARG A 46 -5.334 -10.431 2.413 1.00 0.00 C ATOM 659 NE ARG A 46 -4.378 -11.561 2.373 1.00 0.00 N ATOM 660 CZ ARG A 46 -4.604 -12.713 1.728 1.00 0.00 C ATOM 661 NH1 ARG A 46 -5.754 -12.896 1.065 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.680 -13.683 1.746 1.00 0.00 N ATOM 0 H ARG A 46 -6.257 -6.868 0.279 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.785 -9.080 -1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.153 -8.618 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.278 -10.197 0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.742 -10.229 0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.692 -8.729 1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.101 -9.777 3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.346 -10.805 2.571 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.492 -11.456 2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.458 -12.158 1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.926 -13.773 0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.805 -13.544 2.251 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.852 -14.560 1.255 1.00 0.00 H new ATOM 676 N GLN A 47 -8.983 -8.280 -1.005 1.00 0.00 N ATOM 677 CA GLN A 47 -10.300 -8.432 -1.599 1.00 0.00 C ATOM 678 C GLN A 47 -10.222 -8.244 -3.116 1.00 0.00 C ATOM 679 O GLN A 47 -10.682 -9.096 -3.875 1.00 0.00 O ATOM 680 CB GLN A 47 -11.299 -7.456 -0.976 1.00 0.00 C ATOM 681 CG GLN A 47 -12.087 -8.123 0.153 1.00 0.00 C ATOM 682 CD GLN A 47 -12.908 -7.094 0.932 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.043 -6.789 0.602 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.275 -6.577 1.981 1.00 0.00 N ATOM 0 H GLN A 47 -8.952 -7.672 -0.186 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.655 -9.442 -1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.769 -6.585 -0.589 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -11.987 -7.097 -1.741 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.749 -8.883 -0.261 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.400 -8.632 0.829 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.325 -6.876 2.202 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.739 -5.881 2.565 1.00 0.00 H new