USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 335 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 15 HIS : no HE2:sc= 1.17 K(o=1.2,f=-4.3!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 72:sc= 0.646 USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= -0.0284 (180deg=-0.388) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= -0.0011 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= -0.174 (180deg=-0.889) USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= -0.0604 (180deg=-0.521) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.199 USER MOD Single : A 53 GLN : amide:sc= -1.29! K(o=-1.3!,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.708 3.656 10.935 1.00 0.00 N ATOM 78 CA GLU A 5 1.221 3.492 11.098 1.00 0.00 C ATOM 79 C GLU A 5 0.519 3.324 9.744 1.00 0.00 C ATOM 80 O GLU A 5 -0.305 2.446 9.572 1.00 0.00 O ATOM 81 CB GLU A 5 0.664 4.732 11.802 1.00 0.00 C ATOM 82 CG GLU A 5 1.179 4.780 13.242 1.00 0.00 C ATOM 83 CD GLU A 5 2.686 5.044 13.239 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.091 6.046 12.672 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.411 4.241 13.804 1.00 0.00 O ATOM 0 HA GLU A 5 1.036 2.594 11.687 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.966 5.632 11.267 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.426 4.707 11.796 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.663 5.563 13.797 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.966 3.838 13.747 1.00 0.00 H new ATOM 92 N GLU A 6 0.813 4.159 8.785 1.00 0.00 N ATOM 93 CA GLU A 6 0.120 4.028 7.466 1.00 0.00 C ATOM 94 C GLU A 6 0.586 2.753 6.757 1.00 0.00 C ATOM 95 O GLU A 6 -0.200 2.045 6.159 1.00 0.00 O ATOM 96 CB GLU A 6 0.420 5.248 6.590 1.00 0.00 C ATOM 97 CG GLU A 6 -0.382 6.456 7.086 1.00 0.00 C ATOM 98 CD GLU A 6 -1.863 6.253 6.761 1.00 0.00 C ATOM 99 OE1 GLU A 6 -2.163 5.957 5.617 1.00 0.00 O ATOM 100 OE2 GLU A 6 -2.672 6.399 7.663 1.00 0.00 O ATOM 0 H GLU A 6 1.493 4.917 8.852 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.955 3.970 7.637 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.486 5.473 6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.166 5.033 5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.248 6.579 8.161 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.017 7.368 6.613 1.00 0.00 H new ATOM 107 N LEU A 7 1.852 2.446 6.823 1.00 0.00 N ATOM 108 CA LEU A 7 2.352 1.209 6.157 1.00 0.00 C ATOM 109 C LEU A 7 1.480 0.029 6.601 1.00 0.00 C ATOM 110 O LEU A 7 0.962 -0.716 5.793 1.00 0.00 O ATOM 111 CB LEU A 7 3.817 0.978 6.573 1.00 0.00 C ATOM 112 CG LEU A 7 4.270 -0.456 6.264 1.00 0.00 C ATOM 113 CD1 LEU A 7 4.042 -0.765 4.785 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.761 -0.586 6.583 1.00 0.00 C ATOM 0 H LEU A 7 2.561 2.996 7.308 1.00 0.00 H new ATOM 0 HA LEU A 7 2.301 1.306 5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.461 1.685 6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.929 1.174 7.639 1.00 0.00 H new ATOM 0 HG LEU A 7 3.695 -1.157 6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.365 -1.784 4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.982 -0.664 4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.616 -0.067 4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.092 -1.602 6.367 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.326 0.118 5.972 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.928 -0.367 7.638 1.00 0.00 H new ATOM 126 N ALA A 8 1.321 -0.144 7.885 1.00 0.00 N ATOM 127 CA ALA A 8 0.491 -1.272 8.392 1.00 0.00 C ATOM 128 C ALA A 8 -0.886 -1.245 7.723 1.00 0.00 C ATOM 129 O ALA A 8 -1.429 -2.269 7.362 1.00 0.00 O ATOM 130 CB ALA A 8 0.322 -1.135 9.907 1.00 0.00 C ATOM 0 H ALA A 8 1.732 0.449 8.606 1.00 0.00 H new ATOM 0 HA ALA A 8 0.985 -2.216 8.160 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.285 -1.959 10.281 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.301 -1.159 10.386 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.170 -0.189 10.134 1.00 0.00 H new ATOM 136 N ALA A 9 -1.456 -0.082 7.562 1.00 0.00 N ATOM 137 CA ALA A 9 -2.802 0.005 6.924 1.00 0.00 C ATOM 138 C ALA A 9 -2.734 -0.511 5.483 1.00 0.00 C ATOM 139 O ALA A 9 -3.677 -1.088 4.977 1.00 0.00 O ATOM 140 CB ALA A 9 -3.267 1.462 6.921 1.00 0.00 C ATOM 0 H ALA A 9 -1.050 0.810 7.844 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.506 -0.606 7.488 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.250 1.529 6.455 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.325 1.827 7.946 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.557 2.069 6.359 1.00 0.00 H new ATOM 146 N ALA A 10 -1.634 -0.303 4.813 1.00 0.00 N ATOM 147 CA ALA A 10 -1.518 -0.775 3.403 1.00 0.00 C ATOM 148 C ALA A 10 -1.461 -2.305 3.364 1.00 0.00 C ATOM 149 O ALA A 10 -2.072 -2.939 2.524 1.00 0.00 O ATOM 150 CB ALA A 10 -0.245 -0.203 2.777 1.00 0.00 C ATOM 0 H ALA A 10 -0.810 0.173 5.180 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.388 -0.436 2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.160 -0.548 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.289 0.886 2.793 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.622 -0.539 3.345 1.00 0.00 H new ATOM 156 N ARG A 11 -0.733 -2.907 4.264 1.00 0.00 N ATOM 157 CA ARG A 11 -0.644 -4.393 4.267 1.00 0.00 C ATOM 158 C ARG A 11 -2.039 -4.975 4.500 1.00 0.00 C ATOM 159 O ARG A 11 -2.396 -6.000 3.957 1.00 0.00 O ATOM 160 CB ARG A 11 0.288 -4.853 5.390 1.00 0.00 C ATOM 161 CG ARG A 11 1.733 -4.503 5.034 1.00 0.00 C ATOM 162 CD ARG A 11 2.661 -4.945 6.166 1.00 0.00 C ATOM 163 NE ARG A 11 2.544 -6.419 6.356 1.00 0.00 N ATOM 164 CZ ARG A 11 3.443 -7.060 7.051 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.445 -6.411 7.580 1.00 0.00 N ATOM 166 NH2 ARG A 11 3.340 -8.350 7.217 1.00 0.00 N ATOM 0 H ARG A 11 -0.198 -2.436 4.994 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.251 -4.736 3.310 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.008 -4.374 6.328 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.190 -5.928 5.540 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.018 -4.994 4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.828 -3.430 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.691 -4.678 5.931 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.400 -4.427 7.089 1.00 0.00 H new ATOM 0 HE ARG A 11 1.761 -6.926 5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.525 -5.402 7.450 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.148 -6.913 8.123 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.557 -8.857 6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.042 -8.852 7.760 1.00 0.00 H new ATOM 180 N ALA A 12 -2.827 -4.321 5.308 1.00 0.00 N ATOM 181 CA ALA A 12 -4.201 -4.824 5.585 1.00 0.00 C ATOM 182 C ALA A 12 -5.024 -4.796 4.297 1.00 0.00 C ATOM 183 O ALA A 12 -5.876 -5.633 4.079 1.00 0.00 O ATOM 184 CB ALA A 12 -4.867 -3.936 6.636 1.00 0.00 C ATOM 0 H ALA A 12 -2.577 -3.457 5.790 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.145 -5.847 5.957 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.873 -4.304 6.839 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.281 -3.957 7.555 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.923 -2.913 6.265 1.00 0.00 H new ATOM 190 N ALA A 13 -4.782 -3.840 3.442 1.00 0.00 N ATOM 191 CA ALA A 13 -5.562 -3.771 2.174 1.00 0.00 C ATOM 192 C ALA A 13 -5.251 -5.008 1.320 1.00 0.00 C ATOM 193 O ALA A 13 -6.113 -5.541 0.650 1.00 0.00 O ATOM 194 CB ALA A 13 -5.195 -2.489 1.413 1.00 0.00 C ATOM 0 H ALA A 13 -4.082 -3.108 3.565 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.629 -3.752 2.396 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.766 -2.440 0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.428 -1.621 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.130 -2.495 1.183 1.00 0.00 H new ATOM 200 N LEU A 14 -4.029 -5.475 1.346 1.00 0.00 N ATOM 201 CA LEU A 14 -3.677 -6.685 0.542 1.00 0.00 C ATOM 202 C LEU A 14 -4.453 -7.889 1.092 1.00 0.00 C ATOM 203 O LEU A 14 -4.875 -8.759 0.355 1.00 0.00 O ATOM 204 CB LEU A 14 -2.153 -6.929 0.626 1.00 0.00 C ATOM 205 CG LEU A 14 -1.779 -8.340 0.134 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.225 -8.531 -1.317 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.259 -8.508 0.213 1.00 0.00 C ATOM 0 H LEU A 14 -3.263 -5.073 1.886 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.946 -6.539 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.631 -6.183 0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.819 -6.801 1.656 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.277 -9.080 0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.954 -9.532 -1.652 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.306 -8.405 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.733 -7.792 -1.949 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.015 -9.504 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.223 -7.760 -0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.068 -8.380 1.245 1.00 0.00 H new ATOM 219 N HIS A 15 -4.643 -7.951 2.382 1.00 0.00 N ATOM 220 CA HIS A 15 -5.386 -9.098 2.976 1.00 0.00 C ATOM 221 C HIS A 15 -6.879 -8.940 2.753 1.00 0.00 C ATOM 222 O HIS A 15 -7.555 -9.861 2.347 1.00 0.00 O ATOM 223 CB HIS A 15 -5.101 -9.165 4.477 1.00 0.00 C ATOM 224 CG HIS A 15 -3.658 -9.523 4.699 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.655 -8.568 4.724 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.035 -10.728 4.908 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.491 -9.209 4.940 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.666 -10.528 5.060 1.00 0.00 N ATOM 0 H HIS A 15 -4.315 -7.255 3.051 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.055 -10.017 2.493 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.324 -8.205 4.943 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.747 -9.906 4.948 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.776 -7.563 4.601 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.532 -11.686 4.948 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.532 -8.717 5.008 1.00 0.00 H new ATOM 236 N ASP A 16 -7.411 -7.799 3.045 1.00 0.00 N ATOM 237 CA ASP A 16 -8.867 -7.617 2.891 1.00 0.00 C ATOM 238 C ASP A 16 -9.289 -7.686 1.417 1.00 0.00 C ATOM 239 O ASP A 16 -10.399 -8.072 1.109 1.00 0.00 O ATOM 240 CB ASP A 16 -9.259 -6.269 3.489 1.00 0.00 C ATOM 241 CG ASP A 16 -8.640 -6.132 4.881 1.00 0.00 C ATOM 242 OD1 ASP A 16 -8.840 -7.025 5.687 1.00 0.00 O ATOM 243 OD2 ASP A 16 -7.977 -5.136 5.118 1.00 0.00 O ATOM 0 H ASP A 16 -6.901 -6.984 3.384 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.380 -8.424 3.415 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.916 -5.459 2.845 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.344 -6.188 3.552 1.00 0.00 H new ATOM 248 N LEU A 17 -8.435 -7.316 0.499 1.00 0.00 N ATOM 249 CA LEU A 17 -8.844 -7.373 -0.945 1.00 0.00 C ATOM 250 C LEU A 17 -8.765 -8.816 -1.468 1.00 0.00 C ATOM 251 O LEU A 17 -9.527 -9.200 -2.332 1.00 0.00 O ATOM 252 CB LEU A 17 -7.945 -6.469 -1.820 1.00 0.00 C ATOM 253 CG LEU A 17 -8.360 -4.994 -1.694 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.347 -4.132 -2.460 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.772 -4.768 -2.282 1.00 0.00 C ATOM 0 H LEU A 17 -7.488 -6.982 0.676 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.871 -7.014 -1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.904 -6.585 -1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.012 -6.782 -2.862 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.378 -4.718 -0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.628 -3.082 -2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.353 -4.275 -2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.339 -4.426 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.044 -3.717 -2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.776 -5.045 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.493 -5.383 -1.743 1.00 0.00 H new ATOM 267 N MET A 18 -7.845 -9.613 -0.973 1.00 0.00 N ATOM 268 CA MET A 18 -7.716 -11.023 -1.471 1.00 0.00 C ATOM 269 C MET A 18 -8.306 -12.005 -0.452 1.00 0.00 C ATOM 270 O MET A 18 -8.312 -13.200 -0.668 1.00 0.00 O ATOM 271 CB MET A 18 -6.228 -11.330 -1.708 1.00 0.00 C ATOM 272 CG MET A 18 -6.076 -12.513 -2.670 1.00 0.00 C ATOM 273 SD MET A 18 -6.597 -12.013 -4.330 1.00 0.00 S ATOM 274 CE MET A 18 -5.864 -13.403 -5.228 1.00 0.00 C ATOM 0 H MET A 18 -7.179 -9.349 -0.247 1.00 0.00 H new ATOM 0 HA MET A 18 -8.267 -11.133 -2.405 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.729 -10.452 -2.119 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.741 -11.559 -0.760 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.039 -12.849 -2.689 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.678 -13.354 -2.326 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.068 -13.296 -6.293 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.786 -13.415 -5.064 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.296 -14.337 -4.868 1.00 0.00 H new ATOM 284 N THR A 19 -8.812 -11.521 0.652 1.00 0.00 N ATOM 285 CA THR A 19 -9.404 -12.448 1.666 1.00 0.00 C ATOM 286 C THR A 19 -10.911 -12.593 1.417 1.00 0.00 C ATOM 287 O THR A 19 -11.516 -13.573 1.801 1.00 0.00 O ATOM 288 CB THR A 19 -9.170 -11.892 3.074 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.783 -11.944 3.376 1.00 0.00 O ATOM 290 CG2 THR A 19 -9.938 -12.734 4.090 1.00 0.00 C ATOM 0 H THR A 19 -8.842 -10.531 0.896 1.00 0.00 H new ATOM 0 HA THR A 19 -8.927 -13.424 1.579 1.00 0.00 H new ATOM 0 HB THR A 19 -9.518 -10.860 3.119 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.308 -11.269 2.847 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.771 -12.338 5.092 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.003 -12.701 3.860 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.589 -13.766 4.045 1.00 0.00 H new ATOM 298 N GLY A 20 -11.525 -11.632 0.779 1.00 0.00 N ATOM 299 CA GLY A 20 -12.988 -11.740 0.519 1.00 0.00 C ATOM 300 C GLY A 20 -13.500 -10.461 -0.147 1.00 0.00 C ATOM 301 O GLY A 20 -13.664 -10.399 -1.350 1.00 0.00 O ATOM 0 H GLY A 20 -11.080 -10.783 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.189 -12.598 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.520 -11.910 1.455 1.00 0.00 H new ATOM 305 N LYS A 21 -13.763 -9.442 0.626 1.00 0.00 N ATOM 306 CA LYS A 21 -14.275 -8.171 0.032 1.00 0.00 C ATOM 307 C LYS A 21 -13.374 -7.763 -1.140 1.00 0.00 C ATOM 308 O LYS A 21 -12.165 -7.857 -1.067 1.00 0.00 O ATOM 309 CB LYS A 21 -14.296 -7.059 1.100 1.00 0.00 C ATOM 310 CG LYS A 21 -14.449 -7.677 2.492 1.00 0.00 C ATOM 311 CD LYS A 21 -14.755 -6.576 3.508 1.00 0.00 C ATOM 312 CE LYS A 21 -14.991 -7.202 4.885 1.00 0.00 C ATOM 313 NZ LYS A 21 -13.736 -7.850 5.357 1.00 0.00 N ATOM 0 H LYS A 21 -13.646 -9.433 1.639 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.292 -8.322 -0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.376 -6.477 1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.119 -6.371 0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.251 -8.415 2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.535 -8.201 2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.926 -5.870 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.635 -6.014 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.307 -6.437 5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.794 -7.937 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.796 -8.018 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.607 -8.757 4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.927 -7.228 5.155 1.00 0.00 H new ATOM 327 N ARG A 22 -13.957 -7.320 -2.220 1.00 0.00 N ATOM 328 CA ARG A 22 -13.145 -6.913 -3.406 1.00 0.00 C ATOM 329 C ARG A 22 -12.850 -5.409 -3.357 1.00 0.00 C ATOM 330 O ARG A 22 -12.014 -4.913 -4.087 1.00 0.00 O ATOM 331 CB ARG A 22 -13.925 -7.232 -4.682 1.00 0.00 C ATOM 332 CG ARG A 22 -14.419 -8.679 -4.630 1.00 0.00 C ATOM 333 CD ARG A 22 -15.061 -9.048 -5.968 1.00 0.00 C ATOM 334 NE ARG A 22 -16.211 -8.139 -6.234 1.00 0.00 N ATOM 335 CZ ARG A 22 -16.722 -8.067 -7.433 1.00 0.00 C ATOM 336 NH1 ARG A 22 -16.226 -8.792 -8.398 1.00 0.00 N ATOM 337 NH2 ARG A 22 -17.729 -7.270 -7.666 1.00 0.00 N ATOM 0 H ARG A 22 -14.966 -7.221 -2.334 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.202 -7.460 -3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.770 -6.551 -4.784 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.290 -7.085 -5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.588 -9.351 -4.416 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.141 -8.799 -3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.327 -8.968 -6.770 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.399 -10.084 -5.948 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.599 -7.573 -5.479 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.439 -9.415 -8.215 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.625 -8.736 -9.335 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.116 -6.704 -6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.129 -7.213 -8.603 1.00 0.00 H new ATOM 351 N VAL A 23 -13.549 -4.672 -2.524 1.00 0.00 N ATOM 352 CA VAL A 23 -13.333 -3.187 -2.448 1.00 0.00 C ATOM 353 C VAL A 23 -12.606 -2.799 -1.153 1.00 0.00 C ATOM 354 O VAL A 23 -12.751 -3.432 -0.125 1.00 0.00 O ATOM 355 CB VAL A 23 -14.697 -2.493 -2.481 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.503 -0.975 -2.517 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.462 -2.936 -3.729 1.00 0.00 C ATOM 0 H VAL A 23 -14.262 -5.035 -1.891 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.718 -2.878 -3.293 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.262 -2.764 -1.589 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.476 -0.484 -2.540 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.957 -0.657 -1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.937 -0.702 -3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.434 -2.443 -3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.894 -2.665 -4.619 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.604 -4.016 -3.704 1.00 0.00 H new ATOM 367 N ALA A 24 -11.837 -1.740 -1.205 1.00 0.00 N ATOM 368 CA ALA A 24 -11.098 -1.255 0.000 1.00 0.00 C ATOM 369 C ALA A 24 -10.904 0.258 -0.135 1.00 0.00 C ATOM 370 O ALA A 24 -10.875 0.783 -1.230 1.00 0.00 O ATOM 371 CB ALA A 24 -9.732 -1.942 0.095 1.00 0.00 C ATOM 0 H ALA A 24 -11.688 -1.182 -2.046 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.665 -1.488 0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.203 -1.580 0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.872 -3.020 0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.148 -1.715 -0.797 1.00 0.00 H new ATOM 377 N THR A 25 -10.787 0.969 0.961 1.00 0.00 N ATOM 378 CA THR A 25 -10.614 2.458 0.883 1.00 0.00 C ATOM 379 C THR A 25 -9.534 2.921 1.869 1.00 0.00 C ATOM 380 O THR A 25 -9.415 2.407 2.964 1.00 0.00 O ATOM 381 CB THR A 25 -11.933 3.139 1.258 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.359 2.667 2.529 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.006 2.825 0.214 1.00 0.00 C ATOM 0 H THR A 25 -10.804 0.585 1.906 1.00 0.00 H new ATOM 0 HA THR A 25 -10.319 2.723 -0.132 1.00 0.00 H new ATOM 0 HB THR A 25 -11.780 4.218 1.294 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.202 3.102 2.774 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.939 3.315 0.492 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.682 3.188 -0.761 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.163 1.747 0.166 1.00 0.00 H new ATOM 391 N VAL A 26 -8.765 3.913 1.495 1.00 0.00 N ATOM 392 CA VAL A 26 -7.710 4.451 2.409 1.00 0.00 C ATOM 393 C VAL A 26 -7.568 5.952 2.153 1.00 0.00 C ATOM 394 O VAL A 26 -7.931 6.447 1.105 1.00 0.00 O ATOM 395 CB VAL A 26 -6.365 3.760 2.152 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.379 2.357 2.759 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.109 3.666 0.649 1.00 0.00 C ATOM 0 H VAL A 26 -8.823 4.377 0.588 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.999 4.264 3.443 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.571 4.345 2.616 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.421 1.871 2.573 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.548 2.427 3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.177 1.771 2.303 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.152 3.174 0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.906 3.089 0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.086 4.668 0.220 1.00 0.00 H new ATOM 529 N GLU A 34 -10.496 4.482 -4.379 1.00 0.00 N ATOM 530 CA GLU A 34 -10.902 3.049 -4.214 1.00 0.00 C ATOM 531 C GLU A 34 -9.967 2.129 -5.013 1.00 0.00 C ATOM 532 O GLU A 34 -9.357 2.530 -5.984 1.00 0.00 O ATOM 533 CB GLU A 34 -12.342 2.868 -4.724 1.00 0.00 C ATOM 534 CG GLU A 34 -13.228 4.034 -4.246 1.00 0.00 C ATOM 535 CD GLU A 34 -14.696 3.593 -4.215 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.014 2.715 -3.430 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.474 4.142 -4.977 1.00 0.00 O ATOM 0 HA GLU A 34 -10.840 2.786 -3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.346 2.822 -5.813 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.747 1.923 -4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.915 4.357 -3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.110 4.889 -4.912 1.00 0.00 H new ATOM 544 N PHE A 35 -9.870 0.891 -4.604 1.00 0.00 N ATOM 545 CA PHE A 35 -9.001 -0.099 -5.312 1.00 0.00 C ATOM 546 C PHE A 35 -9.763 -1.424 -5.402 1.00 0.00 C ATOM 547 O PHE A 35 -10.361 -1.867 -4.440 1.00 0.00 O ATOM 548 CB PHE A 35 -7.717 -0.302 -4.502 1.00 0.00 C ATOM 549 CG PHE A 35 -6.734 0.811 -4.799 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.187 0.928 -6.080 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.358 1.716 -3.796 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.267 1.944 -6.364 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.439 2.734 -4.079 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.893 2.847 -5.363 1.00 0.00 C ATOM 0 H PHE A 35 -10.365 0.517 -3.795 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.747 0.257 -6.310 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.948 -0.319 -3.437 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.272 -1.266 -4.747 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.475 0.232 -6.854 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.777 1.628 -2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.846 2.031 -7.355 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.151 3.432 -3.307 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.183 3.631 -5.581 1.00 0.00 H new ATOM 564 N THR A 36 -9.746 -2.057 -6.548 1.00 0.00 N ATOM 565 CA THR A 36 -10.468 -3.359 -6.719 1.00 0.00 C ATOM 566 C THR A 36 -9.465 -4.453 -7.080 1.00 0.00 C ATOM 567 O THR A 36 -8.416 -4.191 -7.633 1.00 0.00 O ATOM 568 CB THR A 36 -11.500 -3.223 -7.843 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.920 -2.523 -8.934 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.717 -2.454 -7.330 1.00 0.00 C ATOM 0 H THR A 36 -9.259 -1.726 -7.381 1.00 0.00 H new ATOM 0 HA THR A 36 -10.973 -3.621 -5.789 1.00 0.00 H new ATOM 0 HB THR A 36 -11.812 -4.214 -8.172 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.579 -2.437 -9.655 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.451 -2.358 -8.130 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.162 -2.993 -6.493 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.408 -1.462 -7.000 1.00 0.00 H new ATOM 578 N ALA A 37 -9.779 -5.678 -6.766 1.00 0.00 N ATOM 579 CA ALA A 37 -8.843 -6.793 -7.084 1.00 0.00 C ATOM 580 C ALA A 37 -8.309 -6.664 -8.519 1.00 0.00 C ATOM 581 O ALA A 37 -7.310 -7.262 -8.866 1.00 0.00 O ATOM 582 CB ALA A 37 -9.579 -8.127 -6.940 1.00 0.00 C ATOM 0 H ALA A 37 -10.644 -5.956 -6.302 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.002 -6.749 -6.392 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.897 -8.945 -7.172 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.941 -8.235 -5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.424 -8.152 -7.628 1.00 0.00 H new ATOM 588 N THR A 38 -8.963 -5.908 -9.364 1.00 0.00 N ATOM 589 CA THR A 38 -8.482 -5.777 -10.766 1.00 0.00 C ATOM 590 C THR A 38 -7.190 -4.953 -10.819 1.00 0.00 C ATOM 591 O THR A 38 -6.431 -5.057 -11.762 1.00 0.00 O ATOM 592 CB THR A 38 -9.558 -5.084 -11.607 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.826 -5.648 -11.303 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.253 -5.278 -13.092 1.00 0.00 C ATOM 0 H THR A 38 -9.806 -5.379 -9.142 1.00 0.00 H new ATOM 0 HA THR A 38 -8.280 -6.772 -11.162 1.00 0.00 H new ATOM 0 HB THR A 38 -9.569 -4.018 -11.379 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.518 -5.206 -11.838 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.020 -4.784 -13.689 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.279 -4.846 -13.323 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.242 -6.343 -13.325 1.00 0.00 H new ATOM 602 N SER A 39 -6.931 -4.132 -9.823 1.00 0.00 N ATOM 603 CA SER A 39 -5.680 -3.296 -9.832 1.00 0.00 C ATOM 604 C SER A 39 -4.754 -3.729 -8.688 1.00 0.00 C ATOM 605 O SER A 39 -3.852 -3.015 -8.300 1.00 0.00 O ATOM 606 CB SER A 39 -6.057 -1.822 -9.667 1.00 0.00 C ATOM 607 OG SER A 39 -6.579 -1.611 -8.362 1.00 0.00 O ATOM 0 H SER A 39 -7.529 -4.005 -9.007 1.00 0.00 H new ATOM 0 HA SER A 39 -5.158 -3.434 -10.779 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.182 -1.192 -9.827 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.796 -1.538 -10.416 1.00 0.00 H new ATOM 0 HG SER A 39 -7.229 -0.878 -8.384 1.00 0.00 H new ATOM 613 N VAL A 40 -4.974 -4.899 -8.150 1.00 0.00 N ATOM 614 CA VAL A 40 -4.116 -5.399 -7.031 1.00 0.00 C ATOM 615 C VAL A 40 -2.630 -5.291 -7.417 1.00 0.00 C ATOM 616 O VAL A 40 -1.748 -5.433 -6.586 1.00 0.00 O ATOM 617 CB VAL A 40 -4.504 -6.867 -6.734 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.148 -7.769 -7.920 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.778 -7.381 -5.484 1.00 0.00 C ATOM 0 H VAL A 40 -5.716 -5.536 -8.439 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.273 -4.796 -6.137 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.580 -6.895 -6.564 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.428 -8.797 -7.692 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.687 -7.434 -8.806 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.075 -7.718 -8.107 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.067 -8.415 -5.295 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.701 -7.328 -5.641 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.050 -6.766 -4.626 1.00 0.00 H new ATOM 629 N SER A 41 -2.337 -5.038 -8.669 1.00 0.00 N ATOM 630 CA SER A 41 -0.910 -4.932 -9.094 1.00 0.00 C ATOM 631 C SER A 41 -0.365 -3.526 -8.826 1.00 0.00 C ATOM 632 O SER A 41 0.666 -3.361 -8.200 1.00 0.00 O ATOM 633 CB SER A 41 -0.807 -5.233 -10.590 1.00 0.00 C ATOM 634 OG SER A 41 -1.295 -6.544 -10.840 1.00 0.00 O ATOM 0 H SER A 41 -3.023 -4.901 -9.411 1.00 0.00 H new ATOM 0 HA SER A 41 -0.322 -5.650 -8.522 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.383 -4.504 -11.160 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.229 -5.149 -10.919 1.00 0.00 H new ATOM 0 HG SER A 41 -1.232 -6.739 -11.798 1.00 0.00 H new ATOM 640 N ASP A 42 -1.032 -2.507 -9.298 1.00 0.00 N ATOM 641 CA ASP A 42 -0.517 -1.128 -9.066 1.00 0.00 C ATOM 642 C ASP A 42 -0.417 -0.875 -7.557 1.00 0.00 C ATOM 643 O ASP A 42 0.355 -0.047 -7.115 1.00 0.00 O ATOM 644 CB ASP A 42 -1.433 -0.076 -9.741 1.00 0.00 C ATOM 645 CG ASP A 42 -2.274 -0.742 -10.834 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.996 -1.672 -10.514 1.00 0.00 O ATOM 647 OD2 ASP A 42 -2.183 -0.310 -11.970 1.00 0.00 O ATOM 0 H ASP A 42 -1.901 -2.568 -9.828 1.00 0.00 H new ATOM 0 HA ASP A 42 0.473 -1.035 -9.512 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.085 0.382 -8.997 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.829 0.723 -10.171 1.00 0.00 H new ATOM 652 N LEU A 43 -1.167 -1.589 -6.754 1.00 0.00 N ATOM 653 CA LEU A 43 -1.063 -1.371 -5.287 1.00 0.00 C ATOM 654 C LEU A 43 0.237 -2.017 -4.804 1.00 0.00 C ATOM 655 O LEU A 43 0.946 -1.466 -3.985 1.00 0.00 O ATOM 656 CB LEU A 43 -2.263 -2.004 -4.571 1.00 0.00 C ATOM 657 CG LEU A 43 -2.219 -1.680 -3.057 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.921 -0.344 -2.780 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.924 -2.793 -2.269 1.00 0.00 C ATOM 0 H LEU A 43 -1.835 -2.301 -7.049 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.060 -0.304 -5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.191 -1.630 -5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.255 -3.084 -4.719 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.177 -1.610 -2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.883 -0.128 -1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.418 0.452 -3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.961 -0.406 -3.101 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.891 -2.562 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.962 -2.866 -2.593 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.420 -3.742 -2.450 1.00 0.00 H new ATOM 671 N LYS A 44 0.563 -3.180 -5.310 1.00 0.00 N ATOM 672 CA LYS A 44 1.829 -3.842 -4.875 1.00 0.00 C ATOM 673 C LYS A 44 2.985 -2.842 -5.017 1.00 0.00 C ATOM 674 O LYS A 44 3.897 -2.816 -4.215 1.00 0.00 O ATOM 675 CB LYS A 44 2.094 -5.079 -5.760 1.00 0.00 C ATOM 676 CG LYS A 44 1.492 -6.332 -5.114 1.00 0.00 C ATOM 677 CD LYS A 44 1.743 -7.540 -6.022 1.00 0.00 C ATOM 678 CE LYS A 44 1.064 -8.778 -5.432 1.00 0.00 C ATOM 679 NZ LYS A 44 1.248 -8.790 -3.953 1.00 0.00 N ATOM 0 H LYS A 44 0.013 -3.695 -5.998 1.00 0.00 H new ATOM 0 HA LYS A 44 1.745 -4.161 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.661 -4.927 -6.749 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.167 -5.213 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.939 -6.500 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.422 -6.196 -4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.356 -7.343 -7.022 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.814 -7.714 -6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.002 -8.774 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.489 -9.682 -5.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.068 -9.747 -3.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.222 -8.509 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.582 -8.122 -3.515 1.00 0.00 H new ATOM 693 N LYS A 45 2.956 -2.022 -6.033 1.00 0.00 N ATOM 694 CA LYS A 45 4.058 -1.031 -6.218 1.00 0.00 C ATOM 695 C LYS A 45 3.980 0.037 -5.122 1.00 0.00 C ATOM 696 O LYS A 45 4.972 0.400 -4.523 1.00 0.00 O ATOM 697 CB LYS A 45 3.917 -0.366 -7.589 1.00 0.00 C ATOM 698 CG LYS A 45 4.169 -1.402 -8.688 1.00 0.00 C ATOM 699 CD LYS A 45 4.165 -0.711 -10.052 1.00 0.00 C ATOM 700 CE LYS A 45 4.452 -1.740 -11.146 1.00 0.00 C ATOM 701 NZ LYS A 45 5.827 -2.286 -10.967 1.00 0.00 N ATOM 0 H LYS A 45 2.221 -1.994 -6.740 1.00 0.00 H new ATOM 0 HA LYS A 45 5.019 -1.542 -6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.919 0.060 -7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.626 0.457 -7.681 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.126 -1.898 -8.523 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.400 -2.174 -8.658 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.200 -0.237 -10.228 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.917 0.078 -10.074 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.720 -2.547 -11.102 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.358 -1.278 -12.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.152 -2.708 -11.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.472 -1.518 -10.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.818 -3.013 -10.223 1.00 0.00 H new ATOM 715 N TYR A 46 2.807 0.540 -4.859 1.00 0.00 N ATOM 716 CA TYR A 46 2.648 1.583 -3.804 1.00 0.00 C ATOM 717 C TYR A 46 3.252 1.079 -2.489 1.00 0.00 C ATOM 718 O TYR A 46 3.717 1.850 -1.671 1.00 0.00 O ATOM 719 CB TYR A 46 1.154 1.859 -3.620 1.00 0.00 C ATOM 720 CG TYR A 46 0.919 2.826 -2.476 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.457 4.118 -2.529 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.148 2.435 -1.370 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.229 5.015 -1.479 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.081 3.334 -0.321 1.00 0.00 C ATOM 725 CZ TYR A 46 0.461 4.624 -0.375 1.00 0.00 C ATOM 726 OH TYR A 46 0.235 5.510 0.658 1.00 0.00 O ATOM 0 H TYR A 46 1.944 0.272 -5.332 1.00 0.00 H new ATOM 0 HA TYR A 46 3.162 2.499 -4.097 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.740 2.271 -4.540 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.629 0.924 -3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.048 4.422 -3.380 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.269 1.440 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.646 6.010 -1.520 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.675 3.033 0.529 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.317 5.079 1.344 1.00 0.00 H new ATOM 736 N ILE A 47 3.256 -0.211 -2.283 1.00 0.00 N ATOM 737 CA ILE A 47 3.834 -0.763 -1.023 1.00 0.00 C ATOM 738 C ILE A 47 5.362 -0.771 -1.132 1.00 0.00 C ATOM 739 O ILE A 47 6.067 -0.587 -0.158 1.00 0.00 O ATOM 740 CB ILE A 47 3.313 -2.189 -0.797 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.815 -2.140 -0.473 1.00 0.00 C ATOM 742 CG2 ILE A 47 4.059 -2.834 0.376 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.232 -3.552 -0.546 1.00 0.00 C ATOM 0 H ILE A 47 2.885 -0.905 -2.931 1.00 0.00 H new ATOM 0 HA ILE A 47 3.536 -0.142 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 47 3.477 -2.777 -1.700 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.661 -1.722 0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.301 -1.486 -1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.686 -3.846 0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.125 -2.871 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.898 -2.244 1.278 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.167 -3.518 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.374 -3.953 -1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.739 -4.193 0.175 1.00 0.00 H new ATOM 755 N ALA A 48 5.878 -0.980 -2.311 1.00 0.00 N ATOM 756 CA ALA A 48 7.357 -0.998 -2.489 1.00 0.00 C ATOM 757 C ALA A 48 7.912 0.429 -2.409 1.00 0.00 C ATOM 758 O ALA A 48 8.946 0.674 -1.816 1.00 0.00 O ATOM 759 CB ALA A 48 7.694 -1.595 -3.858 1.00 0.00 C ATOM 0 H ALA A 48 5.338 -1.140 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 48 7.805 -1.602 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.776 -1.610 -3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.307 -2.612 -3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.240 -0.988 -4.641 1.00 0.00 H new ATOM 765 N GLU A 49 7.241 1.370 -3.016 1.00 0.00 N ATOM 766 CA GLU A 49 7.740 2.776 -2.995 1.00 0.00 C ATOM 767 C GLU A 49 7.743 3.326 -1.563 1.00 0.00 C ATOM 768 O GLU A 49 8.596 4.114 -1.206 1.00 0.00 O ATOM 769 CB GLU A 49 6.848 3.650 -3.880 1.00 0.00 C ATOM 770 CG GLU A 49 7.528 5.001 -4.112 1.00 0.00 C ATOM 771 CD GLU A 49 8.708 4.821 -5.069 1.00 0.00 C ATOM 772 OE1 GLU A 49 8.501 4.266 -6.134 1.00 0.00 O ATOM 773 OE2 GLU A 49 9.797 5.245 -4.719 1.00 0.00 O ATOM 0 H GLU A 49 6.369 1.227 -3.526 1.00 0.00 H new ATOM 0 HA GLU A 49 8.761 2.790 -3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.665 3.154 -4.833 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.878 3.796 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.814 5.713 -4.527 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.874 5.413 -3.164 1.00 0.00 H new ATOM 780 N LEU A 50 6.810 2.932 -0.736 1.00 0.00 N ATOM 781 CA LEU A 50 6.813 3.471 0.664 1.00 0.00 C ATOM 782 C LEU A 50 7.959 2.835 1.453 1.00 0.00 C ATOM 783 O LEU A 50 8.539 3.461 2.318 1.00 0.00 O ATOM 784 CB LEU A 50 5.475 3.205 1.391 1.00 0.00 C ATOM 785 CG LEU A 50 4.361 4.129 0.855 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.036 3.785 1.562 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.714 5.612 1.116 1.00 0.00 C ATOM 0 H LEU A 50 6.061 2.276 -0.958 1.00 0.00 H new ATOM 0 HA LEU A 50 6.948 4.551 0.604 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.185 2.163 1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.601 3.365 2.462 1.00 0.00 H new ATOM 0 HG LEU A 50 4.262 3.978 -0.220 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.245 4.434 1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.777 2.745 1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.148 3.932 2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.917 6.249 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.825 5.777 2.188 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.649 5.857 0.613 1.00 0.00 H new ATOM 799 N GLU A 51 8.306 1.607 1.171 1.00 0.00 N ATOM 800 CA GLU A 51 9.429 0.982 1.925 1.00 0.00 C ATOM 801 C GLU A 51 10.719 1.756 1.624 1.00 0.00 C ATOM 802 O GLU A 51 11.611 1.830 2.446 1.00 0.00 O ATOM 803 CB GLU A 51 9.593 -0.495 1.520 1.00 0.00 C ATOM 804 CG GLU A 51 8.538 -1.349 2.228 1.00 0.00 C ATOM 805 CD GLU A 51 8.843 -1.412 3.726 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.997 -1.608 4.068 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.916 -1.262 4.505 1.00 0.00 O ATOM 0 H GLU A 51 7.868 1.018 0.463 1.00 0.00 H new ATOM 0 HA GLU A 51 9.215 1.021 2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.492 -0.598 0.440 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.592 -0.844 1.782 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.546 -0.926 2.067 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.528 -2.354 1.807 1.00 0.00 H new ATOM 814 N VAL A 52 10.824 2.340 0.455 1.00 0.00 N ATOM 815 CA VAL A 52 12.056 3.112 0.113 1.00 0.00 C ATOM 816 C VAL A 52 11.959 4.527 0.696 1.00 0.00 C ATOM 817 O VAL A 52 12.954 5.205 0.861 1.00 0.00 O ATOM 818 CB VAL A 52 12.201 3.202 -1.411 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.382 4.113 -1.759 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.452 1.806 -1.989 1.00 0.00 C ATOM 0 H VAL A 52 10.111 2.315 -0.274 1.00 0.00 H new ATOM 0 HA VAL A 52 12.924 2.604 0.534 1.00 0.00 H new ATOM 0 HB VAL A 52 11.284 3.611 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.485 4.177 -2.842 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.206 5.109 -1.352 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.297 3.703 -1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.555 1.874 -3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.367 1.395 -1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.613 1.155 -1.744 1.00 0.00 H new ATOM 830 N GLN A 53 10.771 4.986 0.999 1.00 0.00 N ATOM 831 CA GLN A 53 10.616 6.364 1.559 1.00 0.00 C ATOM 832 C GLN A 53 10.638 6.302 3.086 1.00 0.00 C ATOM 833 O GLN A 53 10.668 7.316 3.754 1.00 0.00 O ATOM 834 CB GLN A 53 9.286 6.964 1.088 1.00 0.00 C ATOM 835 CG GLN A 53 9.358 7.248 -0.413 1.00 0.00 C ATOM 836 CD GLN A 53 8.001 7.761 -0.902 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.791 7.920 -2.088 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.067 8.028 -0.032 1.00 0.00 N ATOM 0 H GLN A 53 9.901 4.466 0.883 1.00 0.00 H new ATOM 0 HA GLN A 53 11.438 6.990 1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.469 6.275 1.300 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.076 7.884 1.633 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.133 7.987 -0.617 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.632 6.341 -0.953 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.244 7.894 0.964 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.159 8.371 -0.347 1.00 0.00 H new ATOM 847 N THR A 54 10.611 5.114 3.640 1.00 0.00 N ATOM 848 CA THR A 54 10.617 4.955 5.128 1.00 0.00 C ATOM 849 C THR A 54 11.858 4.146 5.536 1.00 0.00 C ATOM 850 O THR A 54 12.238 4.111 6.689 1.00 0.00 O ATOM 851 CB THR A 54 9.297 4.253 5.539 1.00 0.00 C ATOM 852 OG1 THR A 54 8.491 5.174 6.260 1.00 0.00 O ATOM 853 CG2 THR A 54 9.540 3.014 6.416 1.00 0.00 C ATOM 0 H THR A 54 10.585 4.238 3.118 1.00 0.00 H new ATOM 0 HA THR A 54 10.670 5.917 5.639 1.00 0.00 H new ATOM 0 HB THR A 54 8.801 3.922 4.627 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.653 4.739 6.523 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.584 2.559 6.676 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.147 2.294 5.868 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.061 3.309 7.327 1.00 0.00 H new