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= -0.0979 K(o=-0.098,f=-1.7!) USER MOD Single : A 12 GLN : amide:sc= -2.08 K(o=-2.1,f=-6.8!) 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 -155:sc= -1.18 (180deg=-3.04!) USER MOD Single : A 23 ASN : amide:sc= -2.69 K(o=-2.7,f=-1.9!) USER MOD Single : A 27 ASN : amide:sc= 0.377 K(o=0.38,f=-3) USER MOD Single : A 29 GLN : amide:sc=-0.00657 X(o=-0.0066,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.4 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.368 7.557 1.662 1.00 0.00 N ATOM 84 CA PHE A 9 2.260 6.111 1.749 1.00 0.00 C ATOM 85 C PHE A 9 3.558 5.436 1.303 1.00 0.00 C ATOM 86 O PHE A 9 3.538 4.532 0.468 1.00 0.00 O ATOM 87 CB PHE A 9 1.130 5.689 0.807 1.00 0.00 C ATOM 88 CG PHE A 9 -0.162 6.487 0.989 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.833 6.435 2.171 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.641 7.249 -0.031 1.00 0.00 C ATOM 91 CE1 PHE A 9 -2.033 7.175 2.340 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.840 7.990 0.138 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.511 7.937 1.320 1.00 0.00 C ATOM 0 HA PHE A 9 2.063 5.814 2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.470 5.797 -0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.917 4.631 0.963 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.453 5.831 2.981 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.109 7.290 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.566 7.133 3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.219 8.596 -0.672 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.424 8.500 1.449 1.00 0.00 H new ATOM 103 N GLN A 10 4.657 5.901 1.878 1.00 0.00 N ATOM 104 CA GLN A 10 5.963 5.354 1.551 1.00 0.00 C ATOM 105 C GLN A 10 6.186 4.033 2.290 1.00 0.00 C ATOM 106 O GLN A 10 6.170 2.965 1.680 1.00 0.00 O ATOM 107 CB GLN A 10 7.074 6.356 1.871 1.00 0.00 C ATOM 108 CG GLN A 10 8.389 5.636 2.179 1.00 0.00 C ATOM 109 CD GLN A 10 9.587 6.557 1.936 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.542 7.480 1.140 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.657 6.255 2.665 1.00 0.00 N ATOM 0 H GLN A 10 4.670 6.651 2.569 1.00 0.00 H new ATOM 0 HA GLN A 10 5.994 5.158 0.479 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.214 7.031 1.027 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.782 6.968 2.724 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.389 5.299 3.215 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.476 4.747 1.554 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.627 5.468 3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.508 6.810 2.576 1.00 0.00 H new ATOM 120 N VAL A 11 6.388 4.148 3.595 1.00 0.00 N ATOM 121 CA VAL A 11 6.613 2.977 4.424 1.00 0.00 C ATOM 122 C VAL A 11 5.666 1.858 3.986 1.00 0.00 C ATOM 123 O VAL A 11 6.083 0.710 3.835 1.00 0.00 O ATOM 124 CB VAL A 11 6.463 3.344 5.901 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.700 2.126 6.796 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.400 4.493 6.279 1.00 0.00 C ATOM 0 H VAL A 11 6.400 5.035 4.098 1.00 0.00 H new ATOM 0 HA VAL A 11 7.631 2.609 4.297 1.00 0.00 H new ATOM 0 HB VAL A 11 5.439 3.681 6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.587 2.415 7.841 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.974 1.350 6.554 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.708 1.744 6.632 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.273 4.734 7.334 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.433 4.196 6.096 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.163 5.369 5.676 1.00 0.00 H new ATOM 136 N GLN A 12 4.409 2.231 3.796 1.00 0.00 N ATOM 137 CA GLN A 12 3.399 1.273 3.379 1.00 0.00 C ATOM 138 C GLN A 12 3.733 0.719 1.992 1.00 0.00 C ATOM 139 O GLN A 12 3.718 -0.493 1.784 1.00 0.00 O ATOM 140 CB GLN A 12 2.005 1.903 3.396 1.00 0.00 C ATOM 141 CG GLN A 12 1.613 2.327 4.813 1.00 0.00 C ATOM 142 CD GLN A 12 1.705 3.846 4.977 1.00 0.00 C ATOM 143 OE1 GLN A 12 2.581 4.502 4.438 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.754 4.365 5.748 1.00 0.00 N ATOM 0 H GLN A 12 4.067 3.183 3.923 1.00 0.00 H new ATOM 0 HA GLN A 12 3.397 0.446 4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.985 2.769 2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.275 1.191 3.010 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.597 1.996 5.028 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.267 1.839 5.536 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.051 3.758 6.169 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.728 5.370 5.919 1.00 0.00 H new ATOM 153 N LEU A 13 4.027 1.634 1.080 1.00 0.00 N ATOM 154 CA LEU A 13 4.364 1.252 -0.281 1.00 0.00 C ATOM 155 C LEU A 13 5.610 0.364 -0.263 1.00 0.00 C ATOM 156 O LEU A 13 5.796 -0.468 -1.150 1.00 0.00 O ATOM 157 CB LEU A 13 4.506 2.492 -1.166 1.00 0.00 C ATOM 158 CG LEU A 13 3.205 3.060 -1.738 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.434 4.443 -2.351 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.576 2.088 -2.738 1.00 0.00 C ATOM 0 H LEU A 13 4.039 2.639 1.257 1.00 0.00 H new ATOM 0 HA LEU A 13 3.559 0.664 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.997 3.274 -0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.169 2.248 -1.996 1.00 0.00 H new ATOM 0 HG LEU A 13 2.497 3.183 -0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.494 4.824 -2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.805 5.124 -1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.166 4.368 -3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.653 2.516 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.271 1.911 -3.559 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.356 1.144 -2.239 1.00 0.00 H new ATOM 172 N GLU A 14 6.430 0.571 0.756 1.00 0.00 N ATOM 173 CA GLU A 14 7.653 -0.201 0.901 1.00 0.00 C ATOM 174 C GLU A 14 7.343 -1.582 1.482 1.00 0.00 C ATOM 175 O GLU A 14 7.693 -2.602 0.889 1.00 0.00 O ATOM 176 CB GLU A 14 8.671 0.542 1.768 1.00 0.00 C ATOM 177 CG GLU A 14 9.602 -0.439 2.484 1.00 0.00 C ATOM 178 CD GLU A 14 10.947 0.216 2.804 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.954 1.458 2.948 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.939 -0.540 2.896 1.00 0.00 O ATOM 0 H GLU A 14 6.272 1.262 1.489 1.00 0.00 H new ATOM 0 HA GLU A 14 8.095 -0.334 -0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.258 1.218 1.147 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.149 1.156 2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.133 -0.784 3.405 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.761 -1.318 1.859 1.00 0.00 H new ATOM 187 N GLN A 15 6.690 -1.572 2.634 1.00 0.00 N ATOM 188 CA GLN A 15 6.329 -2.811 3.302 1.00 0.00 C ATOM 189 C GLN A 15 5.448 -3.667 2.390 1.00 0.00 C ATOM 190 O GLN A 15 5.678 -4.868 2.249 1.00 0.00 O ATOM 191 CB GLN A 15 5.632 -2.533 4.635 1.00 0.00 C ATOM 192 CG GLN A 15 6.648 -2.425 5.773 1.00 0.00 C ATOM 193 CD GLN A 15 5.988 -2.701 7.126 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.896 -3.829 7.582 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.534 -1.611 7.739 1.00 0.00 N ATOM 0 H GLN A 15 6.401 -0.725 3.123 1.00 0.00 H new ATOM 0 HA GLN A 15 7.243 -3.365 3.517 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.060 -1.608 4.564 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.922 -3.331 4.851 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.460 -3.134 5.609 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.091 -1.429 5.777 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.644 -0.696 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.076 -1.690 8.647 1.00 0.00 H new ATOM 204 N LEU A 16 4.459 -3.017 1.795 1.00 0.00 N ATOM 205 CA LEU A 16 3.543 -3.705 0.901 1.00 0.00 C ATOM 206 C LEU A 16 4.341 -4.417 -0.191 1.00 0.00 C ATOM 207 O LEU A 16 4.174 -5.617 -0.405 1.00 0.00 O ATOM 208 CB LEU A 16 2.492 -2.733 0.360 1.00 0.00 C ATOM 209 CG LEU A 16 1.549 -2.119 1.397 1.00 0.00 C ATOM 210 CD1 LEU A 16 1.036 -0.754 0.932 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.405 -3.077 1.733 1.00 0.00 C ATOM 0 H LEU A 16 4.272 -2.021 1.914 1.00 0.00 H new ATOM 0 HA LEU A 16 2.987 -4.472 1.441 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.007 -1.924 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.891 -3.256 -0.384 1.00 0.00 H new ATOM 0 HG LEU A 16 2.112 -1.955 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.368 -0.340 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.879 -0.079 0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.495 -0.869 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.250 -2.616 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.164 -3.295 0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.813 -4.003 2.137 1.00 0.00 H new ATOM 223 N ARG A 17 5.193 -3.649 -0.854 1.00 0.00 N ATOM 224 CA ARG A 17 6.018 -4.191 -1.920 1.00 0.00 C ATOM 225 C ARG A 17 6.539 -5.578 -1.534 1.00 0.00 C ATOM 226 O ARG A 17 6.460 -6.516 -2.325 1.00 0.00 O ATOM 227 CB ARG A 17 7.205 -3.274 -2.219 1.00 0.00 C ATOM 228 CG ARG A 17 7.834 -3.614 -3.572 1.00 0.00 C ATOM 229 CD ARG A 17 8.281 -2.346 -4.303 1.00 0.00 C ATOM 230 NE ARG A 17 9.758 -2.261 -4.312 1.00 0.00 N ATOM 231 CZ ARG A 17 10.540 -2.859 -5.221 1.00 0.00 C ATOM 232 NH1 ARG A 17 9.990 -3.589 -6.201 1.00 0.00 N ATOM 233 NH2 ARG A 17 11.871 -2.727 -5.151 1.00 0.00 N ATOM 0 H ARG A 17 5.330 -2.655 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 17 5.398 -4.266 -2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.876 -2.235 -2.218 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.952 -3.372 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.689 -4.273 -3.424 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.115 -4.157 -4.185 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.903 -2.353 -5.325 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.861 -1.467 -3.814 1.00 0.00 H new ATOM 0 HE ARG A 17 10.210 -1.713 -3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.976 -3.689 -6.255 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.585 -4.044 -6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.290 -2.171 -4.405 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.466 -3.182 -5.843 1.00 0.00 H new ATOM 247 N SER A 18 7.059 -5.662 -0.319 1.00 0.00 N ATOM 248 CA SER A 18 7.592 -6.918 0.181 1.00 0.00 C ATOM 249 C SER A 18 6.491 -7.979 0.211 1.00 0.00 C ATOM 250 O SER A 18 6.700 -9.107 -0.233 1.00 0.00 O ATOM 251 CB SER A 18 8.198 -6.743 1.576 1.00 0.00 C ATOM 252 OG SER A 18 9.563 -7.150 1.620 1.00 0.00 O ATOM 0 H SER A 18 7.123 -4.881 0.334 1.00 0.00 H new ATOM 0 HA SER A 18 8.385 -7.245 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.121 -5.698 1.876 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.623 -7.324 2.297 1.00 0.00 H new ATOM 0 HG SER A 18 9.914 -7.021 2.526 1.00 0.00 H new ATOM 258 N MET A 19 5.343 -7.581 0.737 1.00 0.00 N ATOM 259 CA MET A 19 4.208 -8.484 0.830 1.00 0.00 C ATOM 260 C MET A 19 3.842 -9.047 -0.544 1.00 0.00 C ATOM 261 O MET A 19 3.140 -10.052 -0.640 1.00 0.00 O ATOM 262 CB MET A 19 3.007 -7.736 1.413 1.00 0.00 C ATOM 263 CG MET A 19 3.248 -7.369 2.879 1.00 0.00 C ATOM 264 SD MET A 19 2.221 -8.374 3.937 1.00 0.00 S ATOM 265 CE MET A 19 0.633 -7.617 3.637 1.00 0.00 C ATOM 0 H MET A 19 5.174 -6.644 1.104 1.00 0.00 H new ATOM 0 HA MET A 19 4.480 -9.315 1.481 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.821 -6.831 0.834 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.114 -8.355 1.332 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.298 -7.516 3.131 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.027 -6.314 3.039 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.020 -7.789 4.493 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.763 -6.545 3.490 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.184 -8.054 2.745 1.00 0.00 H new ATOM 275 N GLY A 20 4.333 -8.374 -1.574 1.00 0.00 N ATOM 276 CA GLY A 20 4.066 -8.794 -2.939 1.00 0.00 C ATOM 277 C GLY A 20 3.054 -7.864 -3.611 1.00 0.00 C ATOM 278 O GLY A 20 2.388 -8.254 -4.569 1.00 0.00 O ATOM 0 H GLY A 20 4.915 -7.540 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.995 -8.800 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.684 -9.815 -2.941 1.00 0.00 H new ATOM 282 N PHE A 21 2.971 -6.652 -3.083 1.00 0.00 N ATOM 283 CA PHE A 21 2.051 -5.663 -3.620 1.00 0.00 C ATOM 284 C PHE A 21 2.752 -4.754 -4.631 1.00 0.00 C ATOM 285 O PHE A 21 3.044 -3.597 -4.334 1.00 0.00 O ATOM 286 CB PHE A 21 1.566 -4.817 -2.441 1.00 0.00 C ATOM 287 CG PHE A 21 0.510 -5.504 -1.574 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.645 -5.950 -2.135 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.726 -5.669 -0.241 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.626 -6.588 -1.330 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.254 -6.307 0.564 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.410 -6.753 0.002 1.00 0.00 C ATOM 0 H PHE A 21 3.526 -6.332 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 21 1.226 -6.160 -4.130 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.421 -4.558 -1.817 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.156 -3.882 -2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.817 -5.819 -3.193 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.643 -5.314 0.205 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.544 -6.942 -1.776 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.082 -6.438 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.156 -7.238 0.614 1.00 0.00 H new ATOM 302 N LEU A 22 3.003 -5.313 -5.806 1.00 0.00 N ATOM 303 CA LEU A 22 3.664 -4.567 -6.864 1.00 0.00 C ATOM 304 C LEU A 22 2.618 -3.789 -7.664 1.00 0.00 C ATOM 305 O LEU A 22 2.612 -3.833 -8.893 1.00 0.00 O ATOM 306 CB LEU A 22 4.524 -5.499 -7.719 1.00 0.00 C ATOM 307 CG LEU A 22 5.271 -6.602 -6.966 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.653 -6.143 -5.558 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.459 -7.899 -6.946 1.00 0.00 C ATOM 0 H LEU A 22 2.761 -6.274 -6.049 1.00 0.00 H new ATOM 0 HA LEU A 22 4.352 -3.834 -6.441 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.884 -5.967 -8.467 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.255 -4.895 -8.257 1.00 0.00 H new ATOM 0 HG LEU A 22 6.199 -6.811 -7.499 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.183 -6.946 -5.045 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.298 -5.267 -5.623 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.751 -5.889 -5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.012 -8.666 -6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.504 -7.723 -6.451 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.281 -8.233 -7.968 1.00 0.00 H new ATOM 321 N ASN A 23 1.758 -3.093 -6.934 1.00 0.00 N ATOM 322 CA ASN A 23 0.710 -2.306 -7.561 1.00 0.00 C ATOM 323 C ASN A 23 0.523 -1.002 -6.782 1.00 0.00 C ATOM 324 O ASN A 23 -0.570 -0.718 -6.294 1.00 0.00 O ATOM 325 CB ASN A 23 -0.623 -3.057 -7.552 1.00 0.00 C ATOM 326 CG ASN A 23 -1.477 -2.672 -8.762 1.00 0.00 C ATOM 327 OD1 ASN A 23 -0.980 -2.360 -9.831 1.00 0.00 O ATOM 328 ND2 ASN A 23 -2.787 -2.711 -8.534 1.00 0.00 N ATOM 0 H ASN A 23 1.766 -3.058 -5.915 1.00 0.00 H new ATOM 0 HA ASN A 23 1.006 -2.110 -8.591 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.439 -4.131 -7.559 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.165 -2.832 -6.633 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.442 -2.471 -9.278 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.137 -2.981 -7.615 1.00 0.00 H new ATOM 335 N ARG A 24 1.605 -0.245 -6.690 1.00 0.00 N ATOM 336 CA ARG A 24 1.574 1.022 -5.979 1.00 0.00 C ATOM 337 C ARG A 24 0.254 1.748 -6.245 1.00 0.00 C ATOM 338 O ARG A 24 -0.433 2.157 -5.310 1.00 0.00 O ATOM 339 CB ARG A 24 2.737 1.921 -6.404 1.00 0.00 C ATOM 340 CG ARG A 24 4.081 1.290 -6.036 1.00 0.00 C ATOM 341 CD ARG A 24 5.056 2.345 -5.509 1.00 0.00 C ATOM 342 NE ARG A 24 6.291 2.345 -6.326 1.00 0.00 N ATOM 343 CZ ARG A 24 7.123 3.391 -6.429 1.00 0.00 C ATOM 344 NH1 ARG A 24 6.858 4.526 -5.768 1.00 0.00 N ATOM 345 NH2 ARG A 24 8.220 3.301 -7.193 1.00 0.00 N ATOM 0 H ARG A 24 2.510 -0.484 -7.096 1.00 0.00 H new ATOM 0 HA ARG A 24 1.666 0.807 -4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.694 2.093 -7.480 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.644 2.894 -5.922 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.930 0.519 -5.280 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.508 0.799 -6.911 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.590 3.330 -5.539 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.299 2.139 -4.467 1.00 0.00 H new ATOM 0 HE ARG A 24 6.523 1.497 -6.842 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.023 4.594 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.491 5.322 -5.847 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.422 2.437 -7.696 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.853 4.097 -7.272 1.00 0.00 H new ATOM 359 N GLU A 25 -0.062 1.885 -7.524 1.00 0.00 N ATOM 360 CA GLU A 25 -1.288 2.554 -7.925 1.00 0.00 C ATOM 361 C GLU A 25 -2.433 2.173 -6.984 1.00 0.00 C ATOM 362 O GLU A 25 -2.987 3.029 -6.296 1.00 0.00 O ATOM 363 CB GLU A 25 -1.641 2.229 -9.378 1.00 0.00 C ATOM 364 CG GLU A 25 -1.558 3.479 -10.255 1.00 0.00 C ATOM 365 CD GLU A 25 -2.713 3.523 -11.258 1.00 0.00 C ATOM 366 OE1 GLU A 25 -3.829 3.131 -10.855 1.00 0.00 O ATOM 367 OE2 GLU A 25 -2.453 3.947 -12.405 1.00 0.00 O ATOM 0 H GLU A 25 0.510 1.544 -8.297 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.130 3.630 -7.856 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.961 1.467 -9.759 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.647 1.812 -9.427 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.582 4.370 -9.628 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.608 3.491 -10.789 1.00 0.00 H new ATOM 374 N ALA A 26 -2.753 0.887 -6.984 1.00 0.00 N ATOM 375 CA ALA A 26 -3.821 0.382 -6.139 1.00 0.00 C ATOM 376 C ALA A 26 -3.463 0.625 -4.671 1.00 0.00 C ATOM 377 O ALA A 26 -4.241 1.222 -3.929 1.00 0.00 O ATOM 378 CB ALA A 26 -4.057 -1.098 -6.444 1.00 0.00 C ATOM 0 H ALA A 26 -2.291 0.180 -7.556 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.753 0.909 -6.343 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.858 -1.477 -5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.337 -1.214 -7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.144 -1.660 -6.249 1.00 0.00 H new ATOM 384 N ASN A 27 -2.284 0.149 -4.296 1.00 0.00 N ATOM 385 CA ASN A 27 -1.813 0.307 -2.931 1.00 0.00 C ATOM 386 C ASN A 27 -2.132 1.723 -2.447 1.00 0.00 C ATOM 387 O ASN A 27 -2.641 1.905 -1.342 1.00 0.00 O ATOM 388 CB ASN A 27 -0.299 0.107 -2.844 1.00 0.00 C ATOM 389 CG ASN A 27 0.100 -1.285 -3.338 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.714 -2.186 -3.458 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.394 -1.410 -3.617 1.00 0.00 N ATOM 0 H ASN A 27 -1.641 -0.346 -4.914 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.311 -0.441 -2.314 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.207 0.867 -3.440 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.030 0.239 -1.813 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.759 -2.301 -3.954 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.021 -0.615 -3.494 1.00 0.00 H new ATOM 398 N LEU A 28 -1.818 2.690 -3.297 1.00 0.00 N ATOM 399 CA LEU A 28 -2.064 4.084 -2.970 1.00 0.00 C ATOM 400 C LEU A 28 -3.550 4.274 -2.655 1.00 0.00 C ATOM 401 O LEU A 28 -3.918 4.526 -1.509 1.00 0.00 O ATOM 402 CB LEU A 28 -1.550 4.995 -4.086 1.00 0.00 C ATOM 403 CG LEU A 28 -1.069 6.381 -3.651 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.457 6.474 -3.706 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.740 7.479 -4.480 1.00 0.00 C ATOM 0 H LEU A 28 -1.395 2.535 -4.212 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.509 4.370 -2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.728 4.489 -4.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.346 5.122 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.364 6.535 -2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.772 7.469 -3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.891 5.729 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.796 6.291 -4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.381 8.454 -4.151 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.497 7.339 -5.533 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.821 7.426 -4.347 1.00 0.00 H new ATOM 417 N GLN A 29 -4.363 4.147 -3.693 1.00 0.00 N ATOM 418 CA GLN A 29 -5.799 4.302 -3.542 1.00 0.00 C ATOM 419 C GLN A 29 -6.276 3.610 -2.263 1.00 0.00 C ATOM 420 O GLN A 29 -6.921 4.232 -1.421 1.00 0.00 O ATOM 421 CB GLN A 29 -6.541 3.762 -4.767 1.00 0.00 C ATOM 422 CG GLN A 29 -6.350 4.683 -5.973 1.00 0.00 C ATOM 423 CD GLN A 29 -7.368 5.826 -5.958 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.555 5.637 -6.164 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.837 7.019 -5.702 1.00 0.00 N ATOM 0 H GLN A 29 -4.054 3.938 -4.642 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.023 5.366 -3.462 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.176 2.763 -5.006 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.603 3.668 -4.541 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.339 5.091 -5.967 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.456 4.109 -6.894 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.834 7.106 -5.539 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -7.433 7.846 -5.669 1.00 0.00 H new ATOM 434 N ALA A 30 -5.941 2.333 -2.159 1.00 0.00 N ATOM 435 CA ALA A 30 -6.327 1.550 -0.997 1.00 0.00 C ATOM 436 C ALA A 30 -5.861 2.266 0.272 1.00 0.00 C ATOM 437 O ALA A 30 -6.653 2.501 1.183 1.00 0.00 O ATOM 438 CB ALA A 30 -5.748 0.139 -1.117 1.00 0.00 C ATOM 0 H ALA A 30 -5.406 1.820 -2.860 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.411 1.453 -0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.037 -0.448 -0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.133 -0.337 -2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.661 0.195 -1.172 1.00 0.00 H new ATOM 444 N LEU A 31 -4.577 2.592 0.292 1.00 0.00 N ATOM 445 CA LEU A 31 -3.995 3.276 1.434 1.00 0.00 C ATOM 446 C LEU A 31 -4.766 4.572 1.694 1.00 0.00 C ATOM 447 O LEU A 31 -4.983 4.949 2.844 1.00 0.00 O ATOM 448 CB LEU A 31 -2.494 3.484 1.227 1.00 0.00 C ATOM 449 CG LEU A 31 -1.598 2.291 1.566 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.319 2.310 0.727 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.300 2.238 3.066 1.00 0.00 C ATOM 0 H LEU A 31 -3.923 2.395 -0.465 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.087 2.664 2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.325 3.755 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.178 4.334 1.832 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.135 1.377 1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.300 1.451 0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.577 2.263 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.233 3.229 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.661 1.381 3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.792 3.154 3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.234 2.142 3.619 1.00 0.00 H new ATOM 463 N ILE A 32 -5.158 5.217 0.605 1.00 0.00 N ATOM 464 CA ILE A 32 -5.900 6.463 0.700 1.00 0.00 C ATOM 465 C ILE A 32 -7.249 6.198 1.372 1.00 0.00 C ATOM 466 O ILE A 32 -7.654 6.932 2.272 1.00 0.00 O ATOM 467 CB ILE A 32 -6.017 7.124 -0.675 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.637 7.487 -1.227 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.951 8.334 -0.624 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.657 7.550 -2.756 1.00 0.00 C ATOM 0 H ILE A 32 -4.976 4.900 -0.347 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.366 7.177 1.326 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.460 6.405 -1.364 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.322 8.449 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.905 6.749 -0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -7.016 8.785 -1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.943 8.015 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.560 9.066 0.083 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.664 7.810 -3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.949 6.579 -3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.372 8.306 -3.080 1.00 0.00 H new ATOM 482 N ALA A 33 -7.909 5.147 0.907 1.00 0.00 N ATOM 483 CA ALA A 33 -9.204 4.776 1.452 1.00 0.00 C ATOM 484 C ALA A 33 -9.087 4.611 2.968 1.00 0.00 C ATOM 485 O ALA A 33 -9.804 5.266 3.724 1.00 0.00 O ATOM 486 CB ALA A 33 -9.702 3.503 0.764 1.00 0.00 C ATOM 0 H ALA A 33 -7.571 4.541 0.159 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.938 5.559 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.673 3.225 1.173 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.797 3.682 -0.307 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.991 2.695 0.936 1.00 0.00 H new ATOM 492 N THR A 34 -8.178 3.734 3.368 1.00 0.00 N ATOM 493 CA THR A 34 -7.958 3.475 4.780 1.00 0.00 C ATOM 494 C THR A 34 -7.519 4.754 5.495 1.00 0.00 C ATOM 495 O THR A 34 -8.067 5.107 6.538 1.00 0.00 O ATOM 496 CB THR A 34 -6.947 2.334 4.900 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.769 2.848 4.285 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.321 1.127 4.037 1.00 0.00 C ATOM 0 H THR A 34 -7.585 3.194 2.738 1.00 0.00 H new ATOM 0 HA THR A 34 -8.879 3.165 5.273 1.00 0.00 H new ATOM 0 HB THR A 34 -6.871 2.025 5.943 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.060 2.172 4.320 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.571 0.346 4.159 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.295 0.746 4.346 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.365 1.428 2.990 1.00 0.00 H new ATOM 506 N GLY A 35 -6.533 5.415 4.905 1.00 0.00 N ATOM 507 CA GLY A 35 -6.013 6.647 5.472 1.00 0.00 C ATOM 508 C GLY A 35 -4.541 6.495 5.858 1.00 0.00 C ATOM 509 O GLY A 35 -4.089 7.082 6.840 1.00 0.00 O ATOM 0 H GLY A 35 -6.081 5.120 4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.122 7.457 4.751 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.596 6.922 6.351 1.00 0.00 H new ATOM 513 N GLY A 36 -3.833 5.703 5.066 1.00 0.00 N ATOM 514 CA GLY A 36 -2.421 5.466 5.313 1.00 0.00 C ATOM 515 C GLY A 36 -2.222 4.300 6.284 1.00 0.00 C ATOM 516 O GLY A 36 -1.492 4.422 7.266 1.00 0.00 O ATOM 0 H GLY A 36 -4.211 5.217 4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.915 5.251 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.964 6.367 5.722 1.00 0.00 H new ATOM 520 N ASP A 37 -2.885 3.195 5.974 1.00 0.00 N ATOM 521 CA ASP A 37 -2.791 2.008 6.807 1.00 0.00 C ATOM 522 C ASP A 37 -2.500 0.793 5.924 1.00 0.00 C ATOM 523 O ASP A 37 -3.072 0.654 4.844 1.00 0.00 O ATOM 524 CB ASP A 37 -4.103 1.749 7.549 1.00 0.00 C ATOM 525 CG ASP A 37 -3.970 0.924 8.830 1.00 0.00 C ATOM 526 OD1 ASP A 37 -2.813 0.713 9.252 1.00 0.00 O ATOM 527 OD2 ASP A 37 -5.029 0.524 9.360 1.00 0.00 O ATOM 0 H ASP A 37 -3.489 3.097 5.158 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.993 2.168 7.532 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.557 2.708 7.798 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.789 1.237 6.875 1.00 0.00 H new ATOM 532 N VAL A 38 -1.610 -0.057 6.416 1.00 0.00 N ATOM 533 CA VAL A 38 -1.236 -1.256 5.685 1.00 0.00 C ATOM 534 C VAL A 38 -2.202 -2.388 6.043 1.00 0.00 C ATOM 535 O VAL A 38 -2.909 -2.902 5.178 1.00 0.00 O ATOM 536 CB VAL A 38 0.226 -1.606 5.967 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.580 -2.981 5.397 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.163 -0.528 5.420 1.00 0.00 C ATOM 0 H VAL A 38 -1.137 0.061 7.312 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.315 -1.089 4.611 1.00 0.00 H new ATOM 0 HB VAL A 38 0.358 -1.647 7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.625 -3.206 5.611 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.055 -3.739 5.855 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.423 -2.979 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.196 -0.801 5.634 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.027 -0.440 4.342 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.935 0.427 5.894 1.00 0.00 H new ATOM 548 N ASP A 39 -2.200 -2.743 7.319 1.00 0.00 N ATOM 549 CA ASP A 39 -3.067 -3.805 7.802 1.00 0.00 C ATOM 550 C ASP A 39 -4.437 -3.683 7.132 1.00 0.00 C ATOM 551 O ASP A 39 -4.948 -4.653 6.576 1.00 0.00 O ATOM 552 CB ASP A 39 -3.270 -3.705 9.315 1.00 0.00 C ATOM 553 CG ASP A 39 -3.977 -4.902 9.953 1.00 0.00 C ATOM 554 OD1 ASP A 39 -3.485 -6.032 9.740 1.00 0.00 O ATOM 555 OD2 ASP A 39 -4.993 -4.662 10.640 1.00 0.00 O ATOM 0 H ASP A 39 -1.612 -2.314 8.034 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.597 -4.759 7.564 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.297 -3.582 9.790 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -3.846 -2.805 9.530 1.00 0.00 H new ATOM 560 N ALA A 40 -4.992 -2.482 7.208 1.00 0.00 N ATOM 561 CA ALA A 40 -6.293 -2.221 6.617 1.00 0.00 C ATOM 562 C ALA A 40 -6.191 -2.344 5.095 1.00 0.00 C ATOM 563 O ALA A 40 -6.906 -3.136 4.483 1.00 0.00 O ATOM 564 CB ALA A 40 -6.787 -0.841 7.058 1.00 0.00 C ATOM 0 H ALA A 40 -4.564 -1.679 7.670 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.024 -2.954 6.959 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.763 -0.645 6.614 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.870 -0.814 8.145 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.080 -0.079 6.729 1.00 0.00 H new ATOM 570 N ALA A 41 -5.295 -1.550 4.528 1.00 0.00 N ATOM 571 CA ALA A 41 -5.089 -1.560 3.090 1.00 0.00 C ATOM 572 C ALA A 41 -5.067 -3.007 2.592 1.00 0.00 C ATOM 573 O ALA A 41 -5.711 -3.335 1.597 1.00 0.00 O ATOM 574 CB ALA A 41 -3.801 -0.808 2.752 1.00 0.00 C ATOM 0 H ALA A 41 -4.703 -0.895 5.039 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.907 -1.049 2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.647 -0.816 1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.879 0.222 3.100 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.957 -1.293 3.242 1.00 0.00 H new ATOM 580 N VAL A 42 -4.319 -3.833 3.308 1.00 0.00 N ATOM 581 CA VAL A 42 -4.204 -5.237 2.952 1.00 0.00 C ATOM 582 C VAL A 42 -5.603 -5.841 2.819 1.00 0.00 C ATOM 583 O VAL A 42 -5.925 -6.455 1.803 1.00 0.00 O ATOM 584 CB VAL A 42 -3.333 -5.967 3.976 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.404 -7.483 3.776 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.886 -5.474 3.916 1.00 0.00 C ATOM 0 H VAL A 42 -3.786 -3.557 4.133 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.709 -5.347 1.987 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.723 -5.741 4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.776 -7.978 4.517 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.435 -7.818 3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.052 -7.735 2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.288 -6.009 4.654 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.481 -5.655 2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.856 -4.406 4.131 1.00 0.00 H new ATOM 596 N GLU A 43 -6.399 -5.647 3.861 1.00 0.00 N ATOM 597 CA GLU A 43 -7.756 -6.165 3.874 1.00 0.00 C ATOM 598 C GLU A 43 -8.496 -5.746 2.601 1.00 0.00 C ATOM 599 O GLU A 43 -9.368 -6.468 2.120 1.00 0.00 O ATOM 600 CB GLU A 43 -8.508 -5.701 5.123 1.00 0.00 C ATOM 601 CG GLU A 43 -7.754 -6.094 6.395 1.00 0.00 C ATOM 602 CD GLU A 43 -8.701 -6.714 7.424 1.00 0.00 C ATOM 603 OE1 GLU A 43 -9.513 -5.946 7.983 1.00 0.00 O ATOM 604 OE2 GLU A 43 -8.591 -7.942 7.629 1.00 0.00 O ATOM 0 H GLU A 43 -6.129 -5.138 4.703 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.709 -7.254 3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.638 -4.619 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.505 -6.142 5.136 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.964 -6.803 6.149 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.272 -5.215 6.823 1.00 0.00 H new ATOM 611 N LYS A 44 -8.120 -4.582 2.093 1.00 0.00 N ATOM 612 CA LYS A 44 -8.737 -4.059 0.885 1.00 0.00 C ATOM 613 C LYS A 44 -8.037 -4.653 -0.338 1.00 0.00 C ATOM 614 O LYS A 44 -8.668 -5.327 -1.152 1.00 0.00 O ATOM 615 CB LYS A 44 -8.743 -2.529 0.907 1.00 0.00 C ATOM 616 CG LYS A 44 -9.926 -1.997 1.719 1.00 0.00 C ATOM 617 CD LYS A 44 -9.579 -1.918 3.207 1.00 0.00 C ATOM 618 CE LYS A 44 -10.816 -1.584 4.042 1.00 0.00 C ATOM 619 NZ LYS A 44 -11.340 -2.801 4.702 1.00 0.00 N ATOM 0 H LYS A 44 -7.396 -3.986 2.495 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.784 -4.359 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.810 -2.164 1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.796 -2.147 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.207 -1.009 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.790 -2.646 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.159 -2.868 3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.813 -1.159 3.366 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.564 -0.836 4.793 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.586 -1.149 3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.180 -2.557 5.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.600 -3.503 3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.609 -3.200 5.326 1.00 0.00 H new ATOM 633 N LEU A 45 -6.743 -4.383 -0.430 1.00 0.00 N ATOM 634 CA LEU A 45 -5.951 -4.883 -1.541 1.00 0.00 C ATOM 635 C LEU A 45 -6.328 -6.340 -1.815 1.00 0.00 C ATOM 636 O LEU A 45 -6.509 -6.732 -2.967 1.00 0.00 O ATOM 637 CB LEU A 45 -4.460 -4.674 -1.272 1.00 0.00 C ATOM 638 CG LEU A 45 -3.935 -3.250 -1.470 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.590 -3.059 -0.768 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.862 -2.895 -2.957 1.00 0.00 C ATOM 0 H LEU A 45 -6.223 -3.824 0.247 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.170 -4.321 -2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.250 -4.978 -0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.897 -5.342 -1.924 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.640 -2.558 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.240 -2.039 -0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.708 -3.242 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.863 -3.759 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.486 -1.878 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.191 -3.589 -3.464 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.857 -2.965 -3.397 1.00 0.00 H new ATOM 652 N ARG A 46 -6.436 -7.103 -0.738 1.00 0.00 N ATOM 653 CA ARG A 46 -6.789 -8.509 -0.848 1.00 0.00 C ATOM 654 C ARG A 46 -8.122 -8.665 -1.581 1.00 0.00 C ATOM 655 O ARG A 46 -8.187 -9.308 -2.628 1.00 0.00 O ATOM 656 CB ARG A 46 -6.894 -9.160 0.533 1.00 0.00 C ATOM 657 CG ARG A 46 -5.510 -9.518 1.077 1.00 0.00 C ATOM 658 CD ARG A 46 -5.594 -10.683 2.066 1.00 0.00 C ATOM 659 NE ARG A 46 -4.683 -11.771 1.646 1.00 0.00 N ATOM 660 CZ ARG A 46 -3.349 -11.656 1.595 1.00 0.00 C ATOM 661 NH1 ARG A 46 -2.763 -10.500 1.937 1.00 0.00 N ATOM 662 NH2 ARG A 46 -2.601 -12.696 1.201 1.00 0.00 N ATOM 0 H ARG A 46 -6.285 -6.775 0.216 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.000 -9.006 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.395 -8.480 1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.507 -10.059 0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.849 -9.783 0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.073 -8.649 1.569 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.328 -10.341 3.066 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.618 -11.054 2.117 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.096 -12.664 1.379 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.333 -9.708 2.236 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.748 -10.412 1.898 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.047 -13.575 0.940 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.586 -12.608 1.162 1.00 0.00 H new ATOM 676 N GLN A 47 -9.153 -8.067 -1.003 1.00 0.00 N ATOM 677 CA GLN A 47 -10.481 -8.132 -1.589 1.00 0.00 C ATOM 678 C GLN A 47 -10.404 -7.927 -3.103 1.00 0.00 C ATOM 679 O GLN A 47 -10.734 -8.829 -3.873 1.00 0.00 O ATOM 680 CB GLN A 47 -11.416 -7.107 -0.944 1.00 0.00 C ATOM 681 CG GLN A 47 -11.804 -7.535 0.473 1.00 0.00 C ATOM 682 CD GLN A 47 -13.281 -7.930 0.542 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.160 -7.111 0.757 1.00 0.00 O ATOM 684 NE2 GLN A 47 -13.503 -9.227 0.348 1.00 0.00 N ATOM 0 H GLN A 47 -9.096 -7.535 -0.135 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.893 -9.123 -1.397 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.928 -6.133 -0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -12.313 -6.994 -1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.184 -8.375 0.785 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.609 -6.719 1.169 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.721 -9.858 0.173 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -14.456 -9.591 0.374 1.00 0.00 H new