USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 TYR OH : rot -166:sc= 0.789 USER MOD Set 1.2: A 23 GLN : amide:sc= 0.647 K(o=1.4,f=-2) USER MOD Set 2.1: A 13 THR OG1 : rot -31:sc= 0.306 USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -3.47! C(o=-6.4!,f=-3.5!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 169:sc= 1.26 (180deg=0.983) USER MOD Single : A 38 ASN : amide:sc= -3.85 K(o=-3.9,f=-4.7!) USER MOD Single : A 39 THR OG1 : rot 23:sc= -0.572 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -2.88 K(o=-2.9,f=-5.6!) USER MOD Single : A 48 GLN : amide:sc= -0.54 X(o=-0.54,f=-0.38) USER MOD Single : A 55 GLN : amide:sc= -0.216 K(o=-0.22,f=-1.8!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= -5.29 K(o=-5.3,f=-10!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 8 1.516 6.590 3.684 1.00 0.00 N ATOM 67 CA GLU A 8 2.237 5.760 2.734 1.00 0.00 C ATOM 68 C GLU A 8 1.271 5.171 1.704 1.00 0.00 C ATOM 69 O GLU A 8 0.361 4.423 2.059 1.00 0.00 O ATOM 70 CB GLU A 8 3.015 4.655 3.452 1.00 0.00 C ATOM 71 CG GLU A 8 4.523 4.886 3.342 1.00 0.00 C ATOM 72 CD GLU A 8 5.301 3.761 4.028 1.00 0.00 C ATOM 73 OE1 GLU A 8 4.827 2.608 3.940 1.00 0.00 O ATOM 74 OE2 GLU A 8 6.353 4.080 4.624 1.00 0.00 O ATOM 0 HA GLU A 8 2.959 6.385 2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.724 4.624 4.502 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.759 3.687 3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.810 4.944 2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 8 4.782 5.842 3.797 1.00 0.00 H new ATOM 81 N ILE A 9 1.502 5.529 0.450 1.00 0.00 N ATOM 82 CA ILE A 9 0.664 5.045 -0.633 1.00 0.00 C ATOM 83 C ILE A 9 1.391 3.920 -1.372 1.00 0.00 C ATOM 84 O ILE A 9 2.606 3.978 -1.557 1.00 0.00 O ATOM 85 CB ILE A 9 0.240 6.202 -1.540 1.00 0.00 C ATOM 86 CG1 ILE A 9 -0.860 7.039 -0.884 1.00 0.00 C ATOM 87 CG2 ILE A 9 -0.176 5.692 -2.922 1.00 0.00 C ATOM 88 CD1 ILE A 9 -2.172 6.256 -0.806 1.00 0.00 C ATOM 0 H ILE A 9 2.258 6.149 0.160 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.260 4.623 -0.239 1.00 0.00 H new ATOM 0 HB ILE A 9 1.100 6.856 -1.683 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.549 7.334 0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.013 7.956 -1.453 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.473 6.535 -3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.663 5.174 -3.386 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.015 5.004 -2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.937 6.874 -0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.493 5.983 -1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.022 5.352 -0.215 1.00 0.00 H new ATOM 100 N ALA A 10 0.617 2.922 -1.774 1.00 0.00 N ATOM 101 CA ALA A 10 1.173 1.785 -2.488 1.00 0.00 C ATOM 102 C ALA A 10 0.382 1.564 -3.779 1.00 0.00 C ATOM 103 O ALA A 10 -0.847 1.590 -3.770 1.00 0.00 O ATOM 104 CB ALA A 10 1.160 0.555 -1.578 1.00 0.00 C ATOM 0 H ALA A 10 -0.390 2.877 -1.619 1.00 0.00 H new ATOM 0 HA ALA A 10 2.210 1.974 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.577 -0.298 -2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.759 0.754 -0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.135 0.332 -1.282 1.00 0.00 H new ATOM 110 N GLN A 11 1.121 1.350 -4.858 1.00 0.00 N ATOM 111 CA GLN A 11 0.504 1.124 -6.154 1.00 0.00 C ATOM 112 C GLN A 11 0.396 -0.376 -6.436 1.00 0.00 C ATOM 113 O GLN A 11 1.409 -1.060 -6.572 1.00 0.00 O ATOM 114 CB GLN A 11 1.282 1.836 -7.263 1.00 0.00 C ATOM 115 CG GLN A 11 0.832 1.355 -8.644 1.00 0.00 C ATOM 116 CD GLN A 11 1.199 2.373 -9.726 1.00 0.00 C ATOM 117 OE1 GLN A 11 2.277 2.945 -9.735 1.00 0.00 O ATOM 118 NE2 GLN A 11 0.247 2.565 -10.633 1.00 0.00 N ATOM 0 H GLN A 11 2.141 1.328 -4.861 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.502 1.543 -6.134 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.133 2.913 -7.183 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.349 1.652 -7.140 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.299 0.396 -8.869 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.246 1.193 -8.643 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.632 2.053 -10.566 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.396 3.225 -11.397 1.00 0.00 H new ATOM 127 N VAL A 12 -0.841 -0.842 -6.516 1.00 0.00 N ATOM 128 CA VAL A 12 -1.095 -2.249 -6.779 1.00 0.00 C ATOM 129 C VAL A 12 -0.439 -2.642 -8.104 1.00 0.00 C ATOM 130 O VAL A 12 -0.544 -1.917 -9.092 1.00 0.00 O ATOM 131 CB VAL A 12 -2.600 -2.523 -6.753 1.00 0.00 C ATOM 132 CG1 VAL A 12 -2.900 -3.972 -7.141 1.00 0.00 C ATOM 133 CG2 VAL A 12 -3.195 -2.187 -5.384 1.00 0.00 C ATOM 0 H VAL A 12 -1.679 -0.271 -6.403 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.652 -2.869 -6.000 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.072 -1.874 -7.491 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.977 -4.140 -7.115 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.527 -4.164 -8.147 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.410 -4.646 -6.438 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.266 -2.391 -5.393 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.716 -2.798 -4.619 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.028 -1.133 -5.164 1.00 0.00 H new ATOM 143 N THR A 13 0.224 -3.789 -8.082 1.00 0.00 N ATOM 144 CA THR A 13 0.898 -4.287 -9.269 1.00 0.00 C ATOM 145 C THR A 13 0.262 -5.599 -9.732 1.00 0.00 C ATOM 146 O THR A 13 0.320 -5.939 -10.913 1.00 0.00 O ATOM 147 CB THR A 13 2.389 -4.413 -8.949 1.00 0.00 C ATOM 148 OG1 THR A 13 2.441 -5.402 -7.925 1.00 0.00 O ATOM 149 CG2 THR A 13 2.953 -3.157 -8.283 1.00 0.00 C ATOM 0 H THR A 13 0.309 -4.388 -7.261 1.00 0.00 H new ATOM 0 HA THR A 13 0.788 -3.597 -10.105 1.00 0.00 H new ATOM 0 HB THR A 13 2.941 -4.616 -9.866 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.623 -5.359 -7.387 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.014 -3.299 -8.077 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.824 -2.303 -8.948 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.424 -2.972 -7.348 1.00 0.00 H new ATOM 157 N SER A 14 -0.330 -6.301 -8.778 1.00 0.00 N ATOM 158 CA SER A 14 -0.976 -7.569 -9.072 1.00 0.00 C ATOM 159 C SER A 14 -2.357 -7.618 -8.415 1.00 0.00 C ATOM 160 O SER A 14 -2.520 -7.195 -7.272 1.00 0.00 O ATOM 161 CB SER A 14 -0.121 -8.746 -8.599 1.00 0.00 C ATOM 162 OG SER A 14 1.267 -8.528 -8.839 1.00 0.00 O ATOM 0 H SER A 14 -0.376 -6.016 -7.800 1.00 0.00 H new ATOM 0 HA SER A 14 -1.092 -7.651 -10.153 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.284 -8.907 -7.533 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.439 -9.654 -9.111 1.00 0.00 H new ATOM 0 HG SER A 14 1.779 -9.301 -8.522 1.00 0.00 H new ATOM 168 N ALA A 15 -3.317 -8.138 -9.166 1.00 0.00 N ATOM 169 CA ALA A 15 -4.678 -8.248 -8.671 1.00 0.00 C ATOM 170 C ALA A 15 -4.732 -9.310 -7.571 1.00 0.00 C ATOM 171 O ALA A 15 -4.052 -10.331 -7.655 1.00 0.00 O ATOM 172 CB ALA A 15 -5.621 -8.565 -9.834 1.00 0.00 C ATOM 0 H ALA A 15 -3.179 -8.488 -10.114 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.005 -7.304 -8.235 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.642 -8.648 -9.462 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.568 -7.766 -10.574 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.326 -9.507 -10.295 1.00 0.00 H new ATOM 178 N TYR A 16 -5.547 -9.032 -6.564 1.00 0.00 N ATOM 179 CA TYR A 16 -5.698 -9.951 -5.448 1.00 0.00 C ATOM 180 C TYR A 16 -7.131 -9.932 -4.913 1.00 0.00 C ATOM 181 O TYR A 16 -7.686 -8.866 -4.652 1.00 0.00 O ATOM 182 CB TYR A 16 -4.752 -9.448 -4.356 1.00 0.00 C ATOM 183 CG TYR A 16 -4.731 -10.321 -3.101 1.00 0.00 C ATOM 184 CD1 TYR A 16 -3.877 -11.404 -3.027 1.00 0.00 C ATOM 185 CD2 TYR A 16 -5.565 -10.027 -2.041 1.00 0.00 C ATOM 186 CE1 TYR A 16 -3.857 -12.226 -1.845 1.00 0.00 C ATOM 187 CE2 TYR A 16 -5.545 -10.850 -0.859 1.00 0.00 C ATOM 188 CZ TYR A 16 -4.692 -11.908 -0.820 1.00 0.00 C ATOM 189 OH TYR A 16 -4.672 -12.685 0.297 1.00 0.00 O ATOM 0 H TYR A 16 -6.110 -8.184 -6.497 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.473 -10.971 -5.758 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.742 -9.390 -4.763 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.042 -8.435 -4.077 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.224 -11.634 -3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.233 -9.180 -2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.194 -13.076 -1.774 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.193 -10.632 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.459 -12.488 0.847 1.00 0.00 H new ATOM 269 N GLN A 23 -9.127 -9.675 5.339 1.00 0.00 N ATOM 270 CA GLN A 23 -8.269 -9.411 4.196 1.00 0.00 C ATOM 271 C GLN A 23 -8.875 -8.313 3.320 1.00 0.00 C ATOM 272 O GLN A 23 -9.996 -7.869 3.561 1.00 0.00 O ATOM 273 CB GLN A 23 -8.027 -10.687 3.387 1.00 0.00 C ATOM 274 CG GLN A 23 -7.002 -11.588 4.078 1.00 0.00 C ATOM 275 CD GLN A 23 -6.885 -12.936 3.362 1.00 0.00 C ATOM 276 OE1 GLN A 23 -6.299 -13.054 2.299 1.00 0.00 O ATOM 277 NE2 GLN A 23 -7.475 -13.941 4.002 1.00 0.00 N ATOM 0 HA GLN A 23 -7.303 -9.064 4.563 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.966 -11.227 3.263 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.674 -10.428 2.389 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.030 -11.095 4.093 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.294 -11.748 5.116 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.949 -13.772 4.889 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.454 -14.881 3.606 1.00 0.00 H new ATOM 286 N LEU A 24 -8.105 -7.906 2.321 1.00 0.00 N ATOM 287 CA LEU A 24 -8.552 -6.868 1.408 1.00 0.00 C ATOM 288 C LEU A 24 -8.091 -7.210 -0.011 1.00 0.00 C ATOM 289 O LEU A 24 -6.917 -7.504 -0.232 1.00 0.00 O ATOM 290 CB LEU A 24 -8.086 -5.493 1.891 1.00 0.00 C ATOM 291 CG LEU A 24 -8.130 -4.368 0.855 1.00 0.00 C ATOM 292 CD1 LEU A 24 -9.555 -4.154 0.338 1.00 0.00 C ATOM 293 CD2 LEU A 24 -7.526 -3.080 1.418 1.00 0.00 C ATOM 0 H LEU A 24 -7.175 -8.276 2.124 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.641 -6.821 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.702 -5.201 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.063 -5.585 2.255 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.519 -4.665 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.558 -3.349 -0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.915 -5.072 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.208 -3.889 1.170 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.570 -2.297 0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.090 -2.768 2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.487 -3.257 1.697 1.00 0.00 H new ATOM 305 N SER A 25 -9.039 -7.160 -0.935 1.00 0.00 N ATOM 306 CA SER A 25 -8.746 -7.461 -2.325 1.00 0.00 C ATOM 307 C SER A 25 -7.986 -6.296 -2.964 1.00 0.00 C ATOM 308 O SER A 25 -8.275 -5.134 -2.683 1.00 0.00 O ATOM 309 CB SER A 25 -10.027 -7.751 -3.109 1.00 0.00 C ATOM 310 OG SER A 25 -10.968 -8.493 -2.337 1.00 0.00 O ATOM 0 H SER A 25 -10.011 -6.915 -0.748 1.00 0.00 H new ATOM 0 HA SER A 25 -8.123 -8.355 -2.356 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.479 -6.811 -3.426 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.781 -8.307 -4.013 1.00 0.00 H new ATOM 0 HG SER A 25 -11.773 -8.657 -2.871 1.00 0.00 H new ATOM 316 N LEU A 26 -7.030 -6.648 -3.811 1.00 0.00 N ATOM 317 CA LEU A 26 -6.227 -5.646 -4.491 1.00 0.00 C ATOM 318 C LEU A 26 -6.468 -5.744 -5.999 1.00 0.00 C ATOM 319 O LEU A 26 -6.810 -6.810 -6.509 1.00 0.00 O ATOM 320 CB LEU A 26 -4.755 -5.779 -4.094 1.00 0.00 C ATOM 321 CG LEU A 26 -4.474 -5.900 -2.595 1.00 0.00 C ATOM 322 CD1 LEU A 26 -3.006 -6.247 -2.339 1.00 0.00 C ATOM 323 CD2 LEU A 26 -4.900 -4.631 -1.853 1.00 0.00 C ATOM 0 H LEU A 26 -6.793 -7.613 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.527 -4.644 -4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.342 -6.656 -4.593 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.216 -4.912 -4.476 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.073 -6.721 -2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.833 -6.327 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.768 -7.197 -2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.370 -5.464 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.689 -4.743 -0.789 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.346 -3.778 -2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.968 -4.467 -1.996 1.00 0.00 H new ATOM 335 N ALA A 27 -6.279 -4.617 -6.670 1.00 0.00 N ATOM 336 CA ALA A 27 -6.471 -4.562 -8.109 1.00 0.00 C ATOM 337 C ALA A 27 -5.360 -3.719 -8.736 1.00 0.00 C ATOM 338 O ALA A 27 -4.922 -2.729 -8.152 1.00 0.00 O ATOM 339 CB ALA A 27 -7.865 -4.012 -8.418 1.00 0.00 C ATOM 0 H ALA A 27 -5.995 -3.735 -6.244 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.411 -5.561 -8.542 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.009 -3.971 -9.498 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.619 -4.663 -7.976 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.961 -3.010 -8.001 1.00 0.00 H new ATOM 345 N PRO A 28 -4.924 -4.152 -9.950 1.00 0.00 N ATOM 346 CA PRO A 28 -3.872 -3.447 -10.662 1.00 0.00 C ATOM 347 C PRO A 28 -4.400 -2.150 -11.277 1.00 0.00 C ATOM 348 O PRO A 28 -5.214 -2.181 -12.199 1.00 0.00 O ATOM 349 CB PRO A 28 -3.371 -4.436 -11.702 1.00 0.00 C ATOM 350 CG PRO A 28 -4.465 -5.482 -11.844 1.00 0.00 C ATOM 351 CD PRO A 28 -5.420 -5.320 -10.672 1.00 0.00 C ATOM 0 HA PRO A 28 -3.060 -3.131 -10.007 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.180 -3.939 -12.653 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.433 -4.893 -11.387 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.994 -5.355 -12.788 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -4.036 -6.484 -11.851 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.444 -5.169 -11.013 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.423 -6.206 -10.038 1.00 0.00 H new ATOM 359 N GLY A 29 -3.915 -1.039 -10.742 1.00 0.00 N ATOM 360 CA GLY A 29 -4.328 0.267 -11.226 1.00 0.00 C ATOM 361 C GLY A 29 -5.142 1.013 -10.166 1.00 0.00 C ATOM 362 O GLY A 29 -5.844 1.973 -10.480 1.00 0.00 O ATOM 0 H GLY A 29 -3.240 -1.017 -9.978 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.449 0.854 -11.494 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.923 0.152 -12.132 1.00 0.00 H new ATOM 366 N GLN A 30 -5.022 0.542 -8.934 1.00 0.00 N ATOM 367 CA GLN A 30 -5.738 1.152 -7.826 1.00 0.00 C ATOM 368 C GLN A 30 -4.752 1.783 -6.840 1.00 0.00 C ATOM 369 O GLN A 30 -3.540 1.655 -7.002 1.00 0.00 O ATOM 370 CB GLN A 30 -6.636 0.131 -7.126 1.00 0.00 C ATOM 371 CG GLN A 30 -7.886 -0.163 -7.959 1.00 0.00 C ATOM 372 CD GLN A 30 -9.032 -0.655 -7.074 1.00 0.00 C ATOM 373 OE1 GLN A 30 -8.715 -1.692 -6.304 1.00 0.00 O flip ATOM 374 NE2 GLN A 30 -10.132 -0.127 -7.088 1.00 0.00 N flip ATOM 0 H GLN A 30 -4.440 -0.255 -8.678 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.379 1.939 -8.222 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.081 -0.792 -6.958 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.928 0.510 -6.147 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.193 0.738 -8.490 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.656 -0.915 -8.713 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -10.309 0.667 -7.704 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.875 -0.479 -6.484 1.00 0.00 H new ATOM 383 N LEU A 31 -5.310 2.449 -5.840 1.00 0.00 N ATOM 384 CA LEU A 31 -4.496 3.100 -4.828 1.00 0.00 C ATOM 385 C LEU A 31 -5.016 2.721 -3.440 1.00 0.00 C ATOM 386 O LEU A 31 -6.224 2.658 -3.222 1.00 0.00 O ATOM 387 CB LEU A 31 -4.441 4.609 -5.073 1.00 0.00 C ATOM 388 CG LEU A 31 -3.642 5.062 -6.297 1.00 0.00 C ATOM 389 CD1 LEU A 31 -3.736 6.577 -6.484 1.00 0.00 C ATOM 390 CD2 LEU A 31 -2.191 4.584 -6.211 1.00 0.00 C ATOM 0 H LEU A 31 -6.316 2.552 -5.709 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.464 2.753 -4.888 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.462 4.978 -5.173 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.015 5.085 -4.190 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.082 4.601 -7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.159 6.872 -7.361 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.779 6.862 -6.623 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.337 7.078 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.645 4.919 -7.093 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.724 4.997 -5.317 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.169 3.495 -6.162 1.00 0.00 H new ATOM 402 N ILE A 32 -4.076 2.478 -2.538 1.00 0.00 N ATOM 403 CA ILE A 32 -4.425 2.107 -1.177 1.00 0.00 C ATOM 404 C ILE A 32 -3.623 2.967 -0.197 1.00 0.00 C ATOM 405 O ILE A 32 -2.528 3.425 -0.520 1.00 0.00 O ATOM 406 CB ILE A 32 -4.240 0.602 -0.968 1.00 0.00 C ATOM 407 CG1 ILE A 32 -5.455 -0.175 -1.477 1.00 0.00 C ATOM 408 CG2 ILE A 32 -3.930 0.286 0.497 1.00 0.00 C ATOM 409 CD1 ILE A 32 -5.040 -1.542 -2.026 1.00 0.00 C ATOM 0 H ILE A 32 -3.074 2.531 -2.723 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.480 2.305 -0.987 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.381 0.278 -1.556 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -6.172 -0.307 -0.667 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -5.957 0.397 -2.257 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.803 -0.790 0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.013 0.795 0.793 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -4.753 0.627 1.125 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.922 -2.074 -2.381 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.341 -1.406 -2.851 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.561 -2.121 -1.237 1.00 0.00 H new ATOM 421 N LEU A 33 -4.200 3.160 0.980 1.00 0.00 N ATOM 422 CA LEU A 33 -3.553 3.957 2.008 1.00 0.00 C ATOM 423 C LEU A 33 -3.134 3.046 3.164 1.00 0.00 C ATOM 424 O LEU A 33 -3.982 2.481 3.853 1.00 0.00 O ATOM 425 CB LEU A 33 -4.456 5.116 2.435 1.00 0.00 C ATOM 426 CG LEU A 33 -3.745 6.351 2.992 1.00 0.00 C ATOM 427 CD1 LEU A 33 -4.752 7.365 3.536 1.00 0.00 C ATOM 428 CD2 LEU A 33 -2.704 5.957 4.042 1.00 0.00 C ATOM 0 H LEU A 33 -5.108 2.778 1.244 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.645 4.418 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.052 5.422 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.151 4.750 3.191 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.211 6.835 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.220 8.233 3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.421 7.679 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.334 6.907 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.213 6.853 4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.195 5.436 4.864 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.961 5.301 3.589 1.00 0.00 H new ATOM 440 N ILE A 34 -1.826 2.933 3.341 1.00 0.00 N ATOM 441 CA ILE A 34 -1.283 2.101 4.401 1.00 0.00 C ATOM 442 C ILE A 34 -1.700 2.674 5.757 1.00 0.00 C ATOM 443 O ILE A 34 -1.481 3.853 6.030 1.00 0.00 O ATOM 444 CB ILE A 34 0.230 1.944 4.239 1.00 0.00 C ATOM 445 CG1 ILE A 34 0.584 1.475 2.826 1.00 0.00 C ATOM 446 CG2 ILE A 34 0.803 1.016 5.311 1.00 0.00 C ATOM 447 CD1 ILE A 34 -0.092 0.141 2.506 1.00 0.00 C ATOM 0 H ILE A 34 -1.126 3.404 2.768 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.692 1.093 4.340 1.00 0.00 H new ATOM 0 HB ILE A 34 0.692 2.921 4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.274 2.227 2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.665 1.370 2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.880 0.922 5.173 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.599 1.431 6.298 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.339 0.033 5.227 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.176 -0.170 1.496 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.239 -0.615 3.218 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.174 0.255 2.575 1.00 0.00 H new ATOM 459 N LEU A 35 -2.294 1.813 6.571 1.00 0.00 N ATOM 460 CA LEU A 35 -2.743 2.219 7.892 1.00 0.00 C ATOM 461 C LEU A 35 -1.934 1.471 8.953 1.00 0.00 C ATOM 462 O LEU A 35 -1.416 2.080 9.888 1.00 0.00 O ATOM 463 CB LEU A 35 -4.255 2.031 8.025 1.00 0.00 C ATOM 464 CG LEU A 35 -5.109 2.652 6.917 1.00 0.00 C ATOM 465 CD1 LEU A 35 -6.433 1.902 6.760 1.00 0.00 C ATOM 466 CD2 LEU A 35 -5.322 4.147 7.163 1.00 0.00 C ATOM 0 H LEU A 35 -2.475 0.836 6.341 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.563 3.283 8.045 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.466 0.962 8.063 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.571 2.453 8.979 1.00 0.00 H new ATOM 0 HG LEU A 35 -4.571 2.554 5.974 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.021 2.363 5.966 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.234 0.861 6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -6.989 1.946 7.696 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.932 4.564 6.362 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.829 4.290 8.117 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -4.357 4.653 7.186 1.00 0.00 H new ATOM 478 N LYS A 36 -1.851 0.161 8.774 1.00 0.00 N ATOM 479 CA LYS A 36 -1.114 -0.677 9.704 1.00 0.00 C ATOM 480 C LYS A 36 -0.228 -1.647 8.920 1.00 0.00 C ATOM 481 O LYS A 36 -0.479 -1.909 7.744 1.00 0.00 O ATOM 482 CB LYS A 36 -2.072 -1.368 10.677 1.00 0.00 C ATOM 483 CG LYS A 36 -1.619 -1.170 12.125 1.00 0.00 C ATOM 484 CD LYS A 36 -0.866 -2.400 12.637 1.00 0.00 C ATOM 485 CE LYS A 36 -1.007 -2.537 14.154 1.00 0.00 C ATOM 486 NZ LYS A 36 -0.247 -3.709 14.642 1.00 0.00 N ATOM 0 H LYS A 36 -2.282 -0.341 7.998 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.452 -0.069 10.321 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.078 -0.968 10.549 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.121 -2.433 10.450 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.977 -0.292 12.192 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.486 -0.980 12.758 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.252 -3.296 12.150 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.188 -2.322 12.372 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.644 -1.632 14.642 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.059 -2.642 14.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.354 -3.787 15.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.611 -4.572 14.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.759 -3.593 14.406 1.00 0.00 H new ATOM 500 N LYS A 37 0.789 -2.152 9.601 1.00 0.00 N ATOM 501 CA LYS A 37 1.713 -3.088 8.983 1.00 0.00 C ATOM 502 C LYS A 37 1.905 -4.294 9.904 1.00 0.00 C ATOM 503 O LYS A 37 1.931 -4.148 11.125 1.00 0.00 O ATOM 504 CB LYS A 37 3.020 -2.383 8.612 1.00 0.00 C ATOM 505 CG LYS A 37 2.823 -1.463 7.405 1.00 0.00 C ATOM 506 CD LYS A 37 4.164 -1.117 6.755 1.00 0.00 C ATOM 507 CE LYS A 37 4.074 0.197 5.977 1.00 0.00 C ATOM 508 NZ LYS A 37 5.412 0.815 5.845 1.00 0.00 N ATOM 0 H LYS A 37 0.994 -1.931 10.575 1.00 0.00 H new ATOM 0 HA LYS A 37 1.303 -3.465 8.046 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.378 -1.802 9.462 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.786 -3.125 8.387 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.175 -1.949 6.675 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.320 -0.548 7.719 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.934 -1.037 7.522 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.465 -1.921 6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.653 0.013 4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.399 0.883 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.366 1.599 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.720 1.178 6.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.092 0.103 5.509 1.00 0.00 H new ATOM 522 N ASN A 38 2.034 -5.457 9.284 1.00 0.00 N ATOM 523 CA ASN A 38 2.222 -6.688 10.034 1.00 0.00 C ATOM 524 C ASN A 38 3.683 -7.130 9.921 1.00 0.00 C ATOM 525 O ASN A 38 4.072 -8.149 10.489 1.00 0.00 O ATOM 526 CB ASN A 38 1.344 -7.811 9.478 1.00 0.00 C ATOM 527 CG ASN A 38 1.546 -9.106 10.267 1.00 0.00 C ATOM 528 OD1 ASN A 38 2.048 -9.114 11.379 1.00 0.00 O ATOM 529 ND2 ASN A 38 1.129 -10.197 9.631 1.00 0.00 N ATOM 0 H ASN A 38 2.012 -5.574 8.271 1.00 0.00 H new ATOM 0 HA ASN A 38 1.948 -6.497 11.072 1.00 0.00 H new ATOM 0 HB2 ASN A 38 0.296 -7.514 9.522 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.584 -7.979 8.428 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.221 -11.112 10.073 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.718 -10.119 8.701 1.00 0.00 H new ATOM 536 N THR A 39 4.451 -6.341 9.185 1.00 0.00 N ATOM 537 CA THR A 39 5.860 -6.638 8.991 1.00 0.00 C ATOM 538 C THR A 39 6.049 -8.113 8.629 1.00 0.00 C ATOM 539 O THR A 39 7.121 -8.676 8.845 1.00 0.00 O ATOM 540 CB THR A 39 6.610 -6.222 10.257 1.00 0.00 C ATOM 541 OG1 THR A 39 6.038 -7.032 11.281 1.00 0.00 O ATOM 542 CG2 THR A 39 6.283 -4.791 10.688 1.00 0.00 C ATOM 0 H THR A 39 4.124 -5.496 8.716 1.00 0.00 H new ATOM 0 HA THR A 39 6.271 -6.075 8.153 1.00 0.00 H new ATOM 0 HB THR A 39 7.683 -6.314 10.090 1.00 0.00 H new ATOM 0 HG1 THR A 39 5.639 -7.833 10.880 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.842 -4.546 11.591 1.00 0.00 H new ATOM 0 HG22 THR A 39 6.559 -4.099 9.892 1.00 0.00 H new ATOM 0 HG23 THR A 39 5.215 -4.706 10.888 1.00 0.00 H new ATOM 550 N SER A 40 4.991 -8.696 8.086 1.00 0.00 N ATOM 551 CA SER A 40 5.027 -10.095 7.692 1.00 0.00 C ATOM 552 C SER A 40 4.570 -10.242 6.240 1.00 0.00 C ATOM 553 O SER A 40 4.410 -11.357 5.745 1.00 0.00 O ATOM 554 CB SER A 40 4.153 -10.948 8.613 1.00 0.00 C ATOM 555 OG SER A 40 4.912 -11.569 9.646 1.00 0.00 O ATOM 0 H SER A 40 4.103 -8.226 7.909 1.00 0.00 H new ATOM 0 HA SER A 40 6.054 -10.449 7.780 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.378 -10.324 9.058 1.00 0.00 H new ATOM 0 HB3 SER A 40 3.647 -11.714 8.025 1.00 0.00 H new ATOM 0 HG SER A 40 4.317 -12.103 10.213 1.00 0.00 H new ATOM 561 N GLY A 41 4.374 -9.100 5.596 1.00 0.00 N ATOM 562 CA GLY A 41 3.938 -9.088 4.210 1.00 0.00 C ATOM 563 C GLY A 41 2.489 -8.613 4.095 1.00 0.00 C ATOM 564 O GLY A 41 2.045 -8.218 3.018 1.00 0.00 O ATOM 0 H GLY A 41 4.509 -8.177 6.009 1.00 0.00 H new ATOM 0 HA2 GLY A 41 4.586 -8.434 3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.031 -10.088 3.787 1.00 0.00 H new ATOM 568 N TRP A 42 1.791 -8.666 5.220 1.00 0.00 N ATOM 569 CA TRP A 42 0.401 -8.245 5.258 1.00 0.00 C ATOM 570 C TRP A 42 0.360 -6.790 5.731 1.00 0.00 C ATOM 571 O TRP A 42 0.910 -6.459 6.780 1.00 0.00 O ATOM 572 CB TRP A 42 -0.432 -9.182 6.136 1.00 0.00 C ATOM 573 CG TRP A 42 -0.605 -10.587 5.556 1.00 0.00 C ATOM 574 CD1 TRP A 42 0.182 -11.657 5.735 1.00 0.00 C ATOM 575 CD2 TRP A 42 -1.670 -11.035 4.691 1.00 0.00 C ATOM 576 NE1 TRP A 42 -0.295 -12.756 5.051 1.00 0.00 N ATOM 577 CE2 TRP A 42 -1.458 -12.366 4.396 1.00 0.00 C ATOM 578 CE3 TRP A 42 -2.777 -10.337 4.175 1.00 0.00 C ATOM 579 CZ2 TRP A 42 -2.309 -13.115 3.575 1.00 0.00 C ATOM 580 CZ3 TRP A 42 -3.619 -11.100 3.356 1.00 0.00 C ATOM 581 CH2 TRP A 42 -3.418 -12.441 3.049 1.00 0.00 C ATOM 0 H TRP A 42 2.162 -8.994 6.112 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.046 -8.301 4.265 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.039 -9.260 7.116 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.416 -8.740 6.290 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.077 -11.659 6.339 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.128 -13.684 5.030 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -2.963 -9.296 4.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.121 -14.156 3.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.485 -10.612 2.933 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -4.114 -12.961 2.408 1.00 0.00 H new ATOM 592 N TRP A 43 -0.298 -5.961 4.933 1.00 0.00 N ATOM 593 CA TRP A 43 -0.417 -4.550 5.257 1.00 0.00 C ATOM 594 C TRP A 43 -1.904 -4.227 5.423 1.00 0.00 C ATOM 595 O TRP A 43 -2.740 -4.738 4.680 1.00 0.00 O ATOM 596 CB TRP A 43 0.267 -3.684 4.197 1.00 0.00 C ATOM 597 CG TRP A 43 1.791 -3.633 4.324 1.00 0.00 C ATOM 598 CD1 TRP A 43 2.560 -4.204 5.261 1.00 0.00 C ATOM 599 CD2 TRP A 43 2.705 -2.949 3.441 1.00 0.00 C ATOM 600 NE1 TRP A 43 3.897 -3.938 5.048 1.00 0.00 N ATOM 601 CE2 TRP A 43 3.988 -3.151 3.906 1.00 0.00 C ATOM 602 CE3 TRP A 43 2.455 -2.184 2.288 1.00 0.00 C ATOM 603 CZ2 TRP A 43 5.123 -2.621 3.280 1.00 0.00 C ATOM 604 CZ3 TRP A 43 3.600 -1.661 1.674 1.00 0.00 C ATOM 605 CH2 TRP A 43 4.898 -1.855 2.130 1.00 0.00 C ATOM 0 H TRP A 43 -0.754 -6.240 4.064 1.00 0.00 H new ATOM 0 HA TRP A 43 0.096 -4.325 6.192 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.008 -4.064 3.209 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.127 -2.670 4.262 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.181 -4.798 6.080 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.676 -4.260 5.623 1.00 0.00 H new ATOM 0 HE3 TRP A 43 1.459 -2.013 1.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.118 -2.794 3.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.464 -1.065 0.784 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.730 -1.417 1.599 1.00 0.00 H new ATOM 616 N GLN A 44 -2.187 -3.382 6.403 1.00 0.00 N ATOM 617 CA GLN A 44 -3.558 -2.985 6.676 1.00 0.00 C ATOM 618 C GLN A 44 -3.784 -1.532 6.256 1.00 0.00 C ATOM 619 O GLN A 44 -3.396 -0.608 6.968 1.00 0.00 O ATOM 620 CB GLN A 44 -3.904 -3.189 8.153 1.00 0.00 C ATOM 621 CG GLN A 44 -5.419 -3.236 8.360 1.00 0.00 C ATOM 622 CD GLN A 44 -5.768 -3.244 9.850 1.00 0.00 C ATOM 623 OE1 GLN A 44 -4.911 -3.187 10.715 1.00 0.00 O ATOM 624 NE2 GLN A 44 -7.073 -3.317 10.099 1.00 0.00 N ATOM 0 H GLN A 44 -1.490 -2.961 7.018 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.223 -3.619 6.090 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.456 -4.116 8.510 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.477 -2.379 8.745 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.882 -2.375 7.879 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.828 -4.126 7.882 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.738 -3.362 9.327 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.409 -3.328 11.062 1.00 0.00 H new ATOM 633 N GLY A 45 -4.412 -1.375 5.099 1.00 0.00 N ATOM 634 CA GLY A 45 -4.695 -0.050 4.575 1.00 0.00 C ATOM 635 C GLY A 45 -6.137 0.046 4.075 1.00 0.00 C ATOM 636 O GLY A 45 -6.936 -0.864 4.294 1.00 0.00 O ATOM 0 H GLY A 45 -4.732 -2.144 4.510 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.525 0.696 5.352 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.008 0.177 3.760 1.00 0.00 H new ATOM 640 N GLU A 46 -6.429 1.157 3.414 1.00 0.00 N ATOM 641 CA GLU A 46 -7.761 1.383 2.882 1.00 0.00 C ATOM 642 C GLU A 46 -7.691 1.681 1.383 1.00 0.00 C ATOM 643 O GLU A 46 -6.897 2.515 0.949 1.00 0.00 O ATOM 644 CB GLU A 46 -8.467 2.514 3.633 1.00 0.00 C ATOM 645 CG GLU A 46 -9.937 2.172 3.885 1.00 0.00 C ATOM 646 CD GLU A 46 -10.378 2.639 5.273 1.00 0.00 C ATOM 647 OE1 GLU A 46 -9.494 2.717 6.153 1.00 0.00 O ATOM 648 OE2 GLU A 46 -11.590 2.908 5.423 1.00 0.00 O ATOM 0 H GLU A 46 -5.765 1.910 3.235 1.00 0.00 H new ATOM 0 HA GLU A 46 -8.347 0.475 3.025 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.964 2.694 4.583 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.398 3.436 3.056 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.559 2.643 3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -10.084 1.096 3.796 1.00 0.00 H new ATOM 655 N LEU A 47 -8.531 0.983 0.633 1.00 0.00 N ATOM 656 CA LEU A 47 -8.573 1.162 -0.808 1.00 0.00 C ATOM 657 C LEU A 47 -9.003 2.596 -1.127 1.00 0.00 C ATOM 658 O LEU A 47 -10.141 2.981 -0.860 1.00 0.00 O ATOM 659 CB LEU A 47 -9.460 0.096 -1.455 1.00 0.00 C ATOM 660 CG LEU A 47 -8.923 -0.533 -2.742 1.00 0.00 C ATOM 661 CD1 LEU A 47 -9.603 -1.875 -3.021 1.00 0.00 C ATOM 662 CD2 LEU A 47 -9.053 0.432 -3.921 1.00 0.00 C ATOM 0 H LEU A 47 -9.188 0.292 0.996 1.00 0.00 H new ATOM 0 HA LEU A 47 -7.581 1.022 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -9.628 -0.699 -0.728 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.431 0.541 -1.670 1.00 0.00 H new ATOM 0 HG LEU A 47 -7.860 -0.732 -2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -9.203 -2.301 -3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.414 -2.558 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -10.677 -1.723 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.664 -0.041 -4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -10.102 0.687 -4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.485 1.339 -3.713 1.00 0.00 H new ATOM 674 N GLN A 48 -8.071 3.347 -1.695 1.00 0.00 N ATOM 675 CA GLN A 48 -8.339 4.729 -2.053 1.00 0.00 C ATOM 676 C GLN A 48 -8.869 4.813 -3.486 1.00 0.00 C ATOM 677 O GLN A 48 -8.592 5.777 -4.198 1.00 0.00 O ATOM 678 CB GLN A 48 -7.089 5.593 -1.879 1.00 0.00 C ATOM 679 CG GLN A 48 -6.606 5.574 -0.427 1.00 0.00 C ATOM 680 CD GLN A 48 -7.689 6.098 0.518 1.00 0.00 C ATOM 681 OE1 GLN A 48 -8.133 7.231 0.428 1.00 0.00 O ATOM 682 NE2 GLN A 48 -8.089 5.212 1.426 1.00 0.00 N ATOM 0 H GLN A 48 -7.129 3.024 -1.916 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.104 5.116 -1.380 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.297 5.229 -2.534 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.306 6.618 -2.180 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.332 4.557 -0.144 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.708 6.184 -0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.675 4.280 1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.809 5.465 2.102 1.00 0.00 H new ATOM 800 N GLN A 55 -12.870 0.354 1.222 1.00 0.00 N ATOM 801 CA GLN A 55 -12.315 -0.979 1.388 1.00 0.00 C ATOM 802 C GLN A 55 -11.141 -0.946 2.369 1.00 0.00 C ATOM 803 O GLN A 55 -10.132 -0.291 2.113 1.00 0.00 O ATOM 804 CB GLN A 55 -11.888 -1.567 0.041 1.00 0.00 C ATOM 805 CG GLN A 55 -12.921 -2.572 -0.470 1.00 0.00 C ATOM 806 CD GLN A 55 -13.735 -1.983 -1.624 1.00 0.00 C ATOM 807 OE1 GLN A 55 -13.713 -0.792 -1.889 1.00 0.00 O ATOM 808 NE2 GLN A 55 -14.452 -2.880 -2.294 1.00 0.00 N ATOM 0 HA GLN A 55 -13.090 -1.626 1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -11.764 -0.765 -0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -10.919 -2.056 0.144 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -12.417 -3.480 -0.802 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.589 -2.857 0.343 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.425 -3.862 -2.020 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -15.029 -2.586 -3.082 1.00 0.00 H new ATOM 817 N LYS A 56 -11.312 -1.661 3.471 1.00 0.00 N ATOM 818 CA LYS A 56 -10.279 -1.722 4.491 1.00 0.00 C ATOM 819 C LYS A 56 -10.086 -3.175 4.929 1.00 0.00 C ATOM 820 O LYS A 56 -11.049 -3.856 5.277 1.00 0.00 O ATOM 821 CB LYS A 56 -10.609 -0.771 5.644 1.00 0.00 C ATOM 822 CG LYS A 56 -9.355 -0.438 6.455 1.00 0.00 C ATOM 823 CD LYS A 56 -9.206 -1.383 7.649 1.00 0.00 C ATOM 824 CE LYS A 56 -9.938 -0.836 8.876 1.00 0.00 C ATOM 825 NZ LYS A 56 -11.086 -1.702 9.224 1.00 0.00 N ATOM 0 H LYS A 56 -12.150 -2.203 3.680 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.325 -1.381 4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -11.046 0.146 5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -11.356 -1.227 6.294 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -8.475 -0.512 5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.408 0.592 6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.603 -2.365 7.392 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.150 -1.517 7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.251 -0.777 9.720 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.287 0.177 8.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.571 -1.316 10.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.749 -1.738 8.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.746 -2.662 9.434 1.00 0.00 H new ATOM 839 N GLY A 57 -8.834 -3.607 4.897 1.00 0.00 N ATOM 840 CA GLY A 57 -8.501 -4.968 5.285 1.00 0.00 C ATOM 841 C GLY A 57 -6.994 -5.211 5.193 1.00 0.00 C ATOM 842 O GLY A 57 -6.221 -4.275 4.997 1.00 0.00 O ATOM 0 H GLY A 57 -8.038 -3.039 4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -8.841 -5.153 6.304 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -9.027 -5.673 4.641 1.00 0.00 H new ATOM 846 N TRP A 58 -6.621 -6.474 5.339 1.00 0.00 N ATOM 847 CA TRP A 58 -5.220 -6.853 5.274 1.00 0.00 C ATOM 848 C TRP A 58 -4.959 -7.468 3.897 1.00 0.00 C ATOM 849 O TRP A 58 -5.818 -8.156 3.348 1.00 0.00 O ATOM 850 CB TRP A 58 -4.851 -7.790 6.426 1.00 0.00 C ATOM 851 CG TRP A 58 -4.874 -7.122 7.803 1.00 0.00 C ATOM 852 CD1 TRP A 58 -5.926 -6.933 8.611 1.00 0.00 C ATOM 853 CD2 TRP A 58 -3.745 -6.559 8.504 1.00 0.00 C ATOM 854 NE1 TRP A 58 -5.559 -6.292 9.777 1.00 0.00 N ATOM 855 CE2 TRP A 58 -4.191 -6.057 9.709 1.00 0.00 C ATOM 856 CE3 TRP A 58 -2.392 -6.476 8.131 1.00 0.00 C ATOM 857 CZ2 TRP A 58 -3.349 -5.437 10.640 1.00 0.00 C ATOM 858 CZ3 TRP A 58 -1.563 -5.854 9.073 1.00 0.00 C ATOM 859 CH2 TRP A 58 -1.996 -5.343 10.291 1.00 0.00 C ATOM 0 H TRP A 58 -7.265 -7.248 5.502 1.00 0.00 H new ATOM 0 HA TRP A 58 -4.579 -5.979 5.392 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -5.542 -8.633 6.431 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -3.855 -8.195 6.247 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -6.934 -7.243 8.379 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -6.178 -6.038 10.547 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -2.021 -6.861 7.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -3.723 -5.052 11.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.513 -5.765 8.836 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -1.293 -4.876 10.965 1.00 0.00 H new ATOM 870 N PHE A 59 -3.770 -7.198 3.380 1.00 0.00 N ATOM 871 CA PHE A 59 -3.385 -7.716 2.078 1.00 0.00 C ATOM 872 C PHE A 59 -1.863 -7.814 1.954 1.00 0.00 C ATOM 873 O PHE A 59 -1.133 -7.153 2.691 1.00 0.00 O ATOM 874 CB PHE A 59 -3.907 -6.729 1.032 1.00 0.00 C ATOM 875 CG PHE A 59 -3.202 -5.371 1.051 1.00 0.00 C ATOM 876 CD1 PHE A 59 -1.970 -5.237 0.491 1.00 0.00 C ATOM 877 CD2 PHE A 59 -3.808 -4.299 1.627 1.00 0.00 C ATOM 878 CE1 PHE A 59 -1.316 -3.977 0.509 1.00 0.00 C ATOM 879 CE2 PHE A 59 -3.154 -3.038 1.644 1.00 0.00 C ATOM 880 CZ PHE A 59 -1.921 -2.904 1.085 1.00 0.00 C ATOM 0 H PHE A 59 -3.060 -6.627 3.839 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.799 -8.715 1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.795 -7.171 0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -4.974 -6.575 1.193 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -1.489 -6.089 0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -4.786 -4.406 2.072 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -0.337 -3.871 0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -3.636 -2.186 2.101 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.423 -1.946 1.099 1.00 0.00 H new ATOM 890 N PRO A 60 -1.418 -8.666 0.992 1.00 0.00 N ATOM 891 CA PRO A 60 0.003 -8.860 0.763 1.00 0.00 C ATOM 892 C PRO A 60 0.608 -7.661 0.029 1.00 0.00 C ATOM 893 O PRO A 60 0.076 -7.218 -0.988 1.00 0.00 O ATOM 894 CB PRO A 60 0.102 -10.152 -0.030 1.00 0.00 C ATOM 895 CG PRO A 60 -1.282 -10.390 -0.614 1.00 0.00 C ATOM 896 CD PRO A 60 -2.254 -9.466 0.101 1.00 0.00 C ATOM 0 HA PRO A 60 0.572 -8.933 1.690 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.850 -10.070 -0.819 1.00 0.00 H new ATOM 0 HB3 PRO A 60 0.404 -10.981 0.610 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -1.284 -10.191 -1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.578 -11.431 -0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.795 -8.837 -0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.000 -10.032 0.660 1.00 0.00 H new ATOM 904 N ALA A 61 1.712 -7.170 0.574 1.00 0.00 N ATOM 905 CA ALA A 61 2.394 -6.031 -0.016 1.00 0.00 C ATOM 906 C ALA A 61 3.074 -6.466 -1.316 1.00 0.00 C ATOM 907 O ALA A 61 3.470 -5.628 -2.124 1.00 0.00 O ATOM 908 CB ALA A 61 3.386 -5.451 0.994 1.00 0.00 C ATOM 0 H ALA A 61 2.151 -7.540 1.417 1.00 0.00 H new ATOM 0 HA ALA A 61 1.682 -5.244 -0.264 1.00 0.00 H new ATOM 0 HB1 ALA A 61 3.898 -4.596 0.552 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.850 -5.130 1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.118 -6.212 1.264 1.00 0.00 H new ATOM 914 N SER A 62 3.187 -7.776 -1.477 1.00 0.00 N ATOM 915 CA SER A 62 3.812 -8.333 -2.664 1.00 0.00 C ATOM 916 C SER A 62 2.928 -8.081 -3.888 1.00 0.00 C ATOM 917 O SER A 62 3.368 -8.258 -5.023 1.00 0.00 O ATOM 918 CB SER A 62 4.073 -9.832 -2.498 1.00 0.00 C ATOM 919 OG SER A 62 5.399 -10.096 -2.049 1.00 0.00 O ATOM 0 H SER A 62 2.856 -8.468 -0.805 1.00 0.00 H new ATOM 0 HA SER A 62 4.772 -7.838 -2.809 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.360 -10.248 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 62 3.905 -10.337 -3.449 1.00 0.00 H new ATOM 0 HG SER A 62 5.526 -11.063 -1.954 1.00 0.00 H new ATOM 925 N HIS A 63 1.698 -7.671 -3.615 1.00 0.00 N ATOM 926 CA HIS A 63 0.749 -7.392 -4.679 1.00 0.00 C ATOM 927 C HIS A 63 0.804 -5.906 -5.040 1.00 0.00 C ATOM 928 O HIS A 63 0.326 -5.503 -6.099 1.00 0.00 O ATOM 929 CB HIS A 63 -0.656 -7.856 -4.289 1.00 0.00 C ATOM 930 CG HIS A 63 -0.972 -9.272 -4.706 1.00 0.00 C ATOM 931 ND1 HIS A 63 -1.695 -9.574 -5.847 1.00 0.00 N ATOM 932 CD2 HIS A 63 -0.657 -10.464 -4.123 1.00 0.00 C ATOM 933 CE1 HIS A 63 -1.804 -10.892 -5.936 1.00 0.00 C ATOM 934 NE2 HIS A 63 -1.160 -11.442 -4.867 1.00 0.00 N ATOM 0 H HIS A 63 1.337 -7.525 -2.672 1.00 0.00 H new ATOM 0 HA HIS A 63 1.021 -7.957 -5.571 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -0.768 -7.773 -3.208 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -1.387 -7.184 -4.738 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -0.094 -10.591 -3.210 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -2.314 -11.435 -6.718 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -1.078 -12.440 -4.671 1.00 0.00 H new ATOM 942 N VAL A 64 1.391 -5.132 -4.138 1.00 0.00 N ATOM 943 CA VAL A 64 1.514 -3.700 -4.348 1.00 0.00 C ATOM 944 C VAL A 64 2.994 -3.311 -4.325 1.00 0.00 C ATOM 945 O VAL A 64 3.852 -4.140 -4.025 1.00 0.00 O ATOM 946 CB VAL A 64 0.681 -2.945 -3.310 1.00 0.00 C ATOM 947 CG1 VAL A 64 -0.661 -3.640 -3.073 1.00 0.00 C ATOM 948 CG2 VAL A 64 1.454 -2.785 -1.999 1.00 0.00 C ATOM 0 H VAL A 64 1.786 -5.470 -3.261 1.00 0.00 H new ATOM 0 HA VAL A 64 1.120 -3.422 -5.325 1.00 0.00 H new ATOM 0 HB VAL A 64 0.478 -1.949 -3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -1.233 -3.083 -2.331 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.220 -3.680 -4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.487 -4.653 -2.711 1.00 0.00 H new ATOM 0 HG21 VAL A 64 0.840 -2.245 -1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.702 -3.769 -1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.372 -2.227 -2.184 1.00 0.00 H new ATOM 958 N LYS A 65 3.247 -2.051 -4.645 1.00 0.00 N ATOM 959 CA LYS A 65 4.608 -1.542 -4.664 1.00 0.00 C ATOM 960 C LYS A 65 4.632 -0.140 -4.053 1.00 0.00 C ATOM 961 O LYS A 65 3.868 0.733 -4.462 1.00 0.00 O ATOM 962 CB LYS A 65 5.183 -1.606 -6.081 1.00 0.00 C ATOM 963 CG LYS A 65 4.748 -0.392 -6.904 1.00 0.00 C ATOM 964 CD LYS A 65 5.291 -0.476 -8.333 1.00 0.00 C ATOM 965 CE LYS A 65 6.492 0.453 -8.518 1.00 0.00 C ATOM 966 NZ LYS A 65 6.528 0.984 -9.899 1.00 0.00 N ATOM 0 H LYS A 65 2.532 -1.367 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 65 5.258 -2.167 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.271 -1.647 -6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 65 4.850 -2.521 -6.572 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.660 -0.335 -6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.105 0.521 -6.428 1.00 0.00 H new ATOM 0 HD2 LYS A 65 5.583 -1.502 -8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 65 4.506 -0.207 -9.040 1.00 0.00 H new ATOM 0 HE2 LYS A 65 6.435 1.277 -7.807 1.00 0.00 H new ATOM 0 HE3 LYS A 65 7.414 -0.088 -8.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.349 1.613 -10.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 6.604 0.195 -10.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 5.656 1.518 -10.089 1.00 0.00 H new ATOM 980 N LEU A 66 5.518 0.033 -3.083 1.00 0.00 N ATOM 981 CA LEU A 66 5.652 1.314 -2.411 1.00 0.00 C ATOM 982 C LEU A 66 6.020 2.387 -3.438 1.00 0.00 C ATOM 983 O LEU A 66 6.902 2.179 -4.270 1.00 0.00 O ATOM 984 CB LEU A 66 6.643 1.209 -1.250 1.00 0.00 C ATOM 985 CG LEU A 66 6.036 0.928 0.126 1.00 0.00 C ATOM 986 CD1 LEU A 66 7.108 0.968 1.217 1.00 0.00 C ATOM 987 CD2 LEU A 66 4.881 1.888 0.422 1.00 0.00 C ATOM 0 H LEU A 66 6.150 -0.693 -2.746 1.00 0.00 H new ATOM 0 HA LEU A 66 4.703 1.611 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.357 0.418 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.206 2.141 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 66 5.623 -0.081 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.650 0.765 2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.867 0.213 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.572 1.954 1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.467 1.667 1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.247 2.914 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.105 1.767 -0.334 1.00 0.00 H new ATOM 999 N LEU A 67 5.326 3.512 -3.346 1.00 0.00 N ATOM 1000 CA LEU A 67 5.568 4.618 -4.256 1.00 0.00 C ATOM 1001 C LEU A 67 6.576 5.581 -3.625 1.00 0.00 C ATOM 1002 O LEU A 67 6.744 6.705 -4.095 1.00 0.00 O ATOM 1003 CB LEU A 67 4.249 5.283 -4.655 1.00 0.00 C ATOM 1004 CG LEU A 67 3.360 4.488 -5.613 1.00 0.00 C ATOM 1005 CD1 LEU A 67 2.334 5.399 -6.292 1.00 0.00 C ATOM 1006 CD2 LEU A 67 4.203 3.716 -6.630 1.00 0.00 C ATOM 0 H LEU A 67 4.596 3.681 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 67 6.010 4.257 -5.185 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.680 5.488 -3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.475 6.245 -5.114 1.00 0.00 H new ATOM 0 HG LEU A 67 2.803 3.753 -5.032 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.715 4.809 -6.968 1.00 0.00 H new ATOM 0 HD12 LEU A 67 1.703 5.864 -5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.853 6.173 -6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.547 3.159 -7.299 1.00 0.00 H new ATOM 0 HD22 LEU A 67 4.804 4.416 -7.211 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.860 3.022 -6.106 1.00 0.00 H new