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= 0.324 K(o=0.32,f=-1.1) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 82:sc= 0.811 USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= -0.0114 (180deg=-0.331) 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 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= -0.268 (180deg=-0.981) USER MOD Single : A 45 LYS NZ :NH3+ -154:sc= -0.214 (180deg=-1.3!) USER MOD Single : A 46 TYR OH : rot 180:sc=-0.00665 USER MOD Single : A 53 GLN : amide:sc= -0.0247 K(o=-0.025,f=-1.9!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.784 4.459 10.111 1.00 0.00 N ATOM 78 CA GLU A 5 1.321 4.283 10.395 1.00 0.00 C ATOM 79 C GLU A 5 0.552 3.907 9.122 1.00 0.00 C ATOM 80 O GLU A 5 -0.119 2.894 9.072 1.00 0.00 O ATOM 81 CB GLU A 5 0.769 5.598 10.944 1.00 0.00 C ATOM 82 CG GLU A 5 1.331 5.845 12.346 1.00 0.00 C ATOM 83 CD GLU A 5 2.844 6.051 12.262 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.269 6.843 11.437 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.553 5.412 13.022 1.00 0.00 O ATOM 0 HA GLU A 5 1.198 3.478 11.120 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.039 6.422 10.283 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.320 5.561 10.979 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.858 6.721 12.789 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.104 4.999 12.994 1.00 0.00 H new ATOM 92 N GLU A 6 0.623 4.712 8.097 1.00 0.00 N ATOM 93 CA GLU A 6 -0.130 4.384 6.847 1.00 0.00 C ATOM 94 C GLU A 6 0.370 3.049 6.296 1.00 0.00 C ATOM 95 O GLU A 6 -0.386 2.266 5.755 1.00 0.00 O ATOM 96 CB GLU A 6 0.069 5.475 5.780 1.00 0.00 C ATOM 97 CG GLU A 6 -0.504 6.830 6.260 1.00 0.00 C ATOM 98 CD GLU A 6 -1.013 7.639 5.060 1.00 0.00 C ATOM 99 OE1 GLU A 6 -2.166 7.471 4.703 1.00 0.00 O ATOM 100 OE2 GLU A 6 -0.237 8.413 4.521 1.00 0.00 O ATOM 0 H GLU A 6 1.164 5.576 8.068 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.191 4.323 7.088 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.131 5.583 5.559 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.421 5.176 4.853 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.317 6.661 6.966 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.265 7.393 6.789 1.00 0.00 H new ATOM 107 N LEU A 7 1.637 2.779 6.439 1.00 0.00 N ATOM 108 CA LEU A 7 2.190 1.491 5.934 1.00 0.00 C ATOM 109 C LEU A 7 1.327 0.344 6.469 1.00 0.00 C ATOM 110 O LEU A 7 0.838 -0.484 5.726 1.00 0.00 O ATOM 111 CB LEU A 7 3.629 1.339 6.452 1.00 0.00 C ATOM 112 CG LEU A 7 4.142 -0.094 6.249 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.958 -0.511 4.789 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.628 -0.148 6.609 1.00 0.00 C ATOM 0 H LEU A 7 2.316 3.396 6.885 1.00 0.00 H new ATOM 0 HA LEU A 7 2.188 1.473 4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.282 2.039 5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.666 1.595 7.511 1.00 0.00 H new ATOM 0 HG LEU A 7 3.579 -0.775 6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.324 -1.529 4.652 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.900 -0.468 4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.518 0.166 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.000 -1.163 6.467 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.183 0.535 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.761 0.145 7.650 1.00 0.00 H new ATOM 126 N ALA A 8 1.150 0.292 7.761 1.00 0.00 N ATOM 127 CA ALA A 8 0.334 -0.794 8.371 1.00 0.00 C ATOM 128 C ALA A 8 -1.048 -0.847 7.711 1.00 0.00 C ATOM 129 O ALA A 8 -1.550 -1.904 7.385 1.00 0.00 O ATOM 130 CB ALA A 8 0.176 -0.520 9.870 1.00 0.00 C ATOM 0 H ALA A 8 1.539 0.961 8.425 1.00 0.00 H new ATOM 0 HA ALA A 8 0.834 -1.750 8.220 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.421 -1.311 10.324 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.159 -0.492 10.340 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.323 0.438 10.014 1.00 0.00 H new ATOM 136 N ALA A 9 -1.670 0.283 7.519 1.00 0.00 N ATOM 137 CA ALA A 9 -3.021 0.293 6.890 1.00 0.00 C ATOM 138 C ALA A 9 -2.943 -0.279 5.470 1.00 0.00 C ATOM 139 O ALA A 9 -3.855 -0.936 5.007 1.00 0.00 O ATOM 140 CB ALA A 9 -3.543 1.729 6.833 1.00 0.00 C ATOM 0 H ALA A 9 -1.301 1.200 7.770 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.697 -0.321 7.485 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.531 1.739 6.373 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.609 2.133 7.843 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.862 2.341 6.242 1.00 0.00 H new ATOM 146 N ALA A 10 -1.867 -0.033 4.775 1.00 0.00 N ATOM 147 CA ALA A 10 -1.742 -0.560 3.385 1.00 0.00 C ATOM 148 C ALA A 10 -1.680 -2.091 3.415 1.00 0.00 C ATOM 149 O ALA A 10 -2.320 -2.764 2.631 1.00 0.00 O ATOM 150 CB ALA A 10 -0.465 -0.012 2.746 1.00 0.00 C ATOM 0 H ALA A 10 -1.070 0.509 5.108 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.607 -0.246 2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.373 -0.396 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.510 1.077 2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.399 -0.325 3.332 1.00 0.00 H new ATOM 156 N ARG A 11 -0.913 -2.646 4.313 1.00 0.00 N ATOM 157 CA ARG A 11 -0.812 -4.129 4.388 1.00 0.00 C ATOM 158 C ARG A 11 -2.208 -4.718 4.596 1.00 0.00 C ATOM 159 O ARG A 11 -2.520 -5.792 4.118 1.00 0.00 O ATOM 160 CB ARG A 11 0.087 -4.524 5.560 1.00 0.00 C ATOM 161 CG ARG A 11 1.547 -4.244 5.201 1.00 0.00 C ATOM 162 CD ARG A 11 2.455 -4.727 6.333 1.00 0.00 C ATOM 163 NE ARG A 11 3.869 -4.373 6.019 1.00 0.00 N ATOM 164 CZ ARG A 11 4.775 -4.412 6.957 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.443 -4.760 8.171 1.00 0.00 N ATOM 166 NH2 ARG A 11 6.013 -4.105 6.681 1.00 0.00 N ATOM 0 H ARG A 11 -0.353 -2.137 4.997 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.385 -4.513 3.461 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.193 -3.963 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.045 -5.581 5.793 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.807 -4.750 4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.693 -3.177 5.034 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.155 -4.269 7.275 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.358 -5.806 6.457 1.00 0.00 H new ATOM 0 HE ARG A 11 4.128 -4.100 5.071 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.476 -5.001 8.386 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.151 -4.791 8.904 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.272 -3.835 5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.722 -4.135 7.414 1.00 0.00 H new ATOM 180 N ALA A 12 -3.050 -4.021 5.309 1.00 0.00 N ATOM 181 CA ALA A 12 -4.425 -4.535 5.554 1.00 0.00 C ATOM 182 C ALA A 12 -5.205 -4.560 4.238 1.00 0.00 C ATOM 183 O ALA A 12 -6.035 -5.419 4.016 1.00 0.00 O ATOM 184 CB ALA A 12 -5.139 -3.622 6.553 1.00 0.00 C ATOM 0 H ALA A 12 -2.844 -3.116 5.733 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.368 -5.545 5.960 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.146 -3.997 6.733 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.585 -3.605 7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.195 -2.612 6.147 1.00 0.00 H new ATOM 190 N ALA A 13 -4.948 -3.626 3.363 1.00 0.00 N ATOM 191 CA ALA A 13 -5.681 -3.605 2.067 1.00 0.00 C ATOM 192 C ALA A 13 -5.335 -4.867 1.267 1.00 0.00 C ATOM 193 O ALA A 13 -6.146 -5.382 0.522 1.00 0.00 O ATOM 194 CB ALA A 13 -5.293 -2.349 1.275 1.00 0.00 C ATOM 0 H ALA A 13 -4.265 -2.879 3.490 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.755 -3.584 2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.831 -2.336 0.327 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.552 -1.461 1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.220 -2.357 1.083 1.00 0.00 H new ATOM 200 N LEU A 14 -4.137 -5.371 1.417 1.00 0.00 N ATOM 201 CA LEU A 14 -3.747 -6.603 0.666 1.00 0.00 C ATOM 202 C LEU A 14 -4.516 -7.804 1.236 1.00 0.00 C ATOM 203 O LEU A 14 -4.921 -8.693 0.513 1.00 0.00 O ATOM 204 CB LEU A 14 -2.219 -6.812 0.795 1.00 0.00 C ATOM 205 CG LEU A 14 -1.803 -8.243 0.403 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.194 -8.528 -1.049 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.283 -8.373 0.541 1.00 0.00 C ATOM 0 H LEU A 14 -3.414 -4.985 2.024 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.996 -6.501 -0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.699 -6.095 0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.910 -6.612 1.821 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.308 -8.954 1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.895 -9.542 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.273 -8.427 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.693 -7.818 -1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.022 -9.383 0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.205 -7.654 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.007 -8.175 1.573 1.00 0.00 H new ATOM 219 N HIS A 15 -4.717 -7.845 2.527 1.00 0.00 N ATOM 220 CA HIS A 15 -5.448 -8.992 3.135 1.00 0.00 C ATOM 221 C HIS A 15 -6.945 -8.869 2.892 1.00 0.00 C ATOM 222 O HIS A 15 -7.625 -9.850 2.685 1.00 0.00 O ATOM 223 CB HIS A 15 -5.175 -9.027 4.644 1.00 0.00 C ATOM 224 CG HIS A 15 -3.799 -9.583 4.899 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.670 -8.780 4.921 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.359 -10.859 5.141 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.613 -9.576 5.170 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.978 -10.854 5.312 1.00 0.00 N ATOM 0 H HIS A 15 -4.405 -7.132 3.186 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.097 -9.914 2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.255 -8.023 5.061 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.924 -9.641 5.145 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -2.644 -7.771 4.775 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.989 -11.735 5.191 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.595 -9.225 5.246 1.00 0.00 H new ATOM 236 N ASP A 16 -7.481 -7.690 2.950 1.00 0.00 N ATOM 237 CA ASP A 16 -8.947 -7.557 2.759 1.00 0.00 C ATOM 238 C ASP A 16 -9.336 -7.699 1.281 1.00 0.00 C ATOM 239 O ASP A 16 -10.424 -8.141 0.968 1.00 0.00 O ATOM 240 CB ASP A 16 -9.405 -6.197 3.291 1.00 0.00 C ATOM 241 CG ASP A 16 -10.929 -6.100 3.209 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.587 -6.990 3.721 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.412 -5.137 2.636 1.00 0.00 O ATOM 0 H ASP A 16 -6.976 -6.820 3.119 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.440 -8.358 3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.078 -6.070 4.323 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.948 -5.396 2.711 1.00 0.00 H new ATOM 248 N LEU A 17 -8.480 -7.324 0.368 1.00 0.00 N ATOM 249 CA LEU A 17 -8.857 -7.444 -1.081 1.00 0.00 C ATOM 250 C LEU A 17 -8.702 -8.889 -1.572 1.00 0.00 C ATOM 251 O LEU A 17 -9.393 -9.308 -2.480 1.00 0.00 O ATOM 252 CB LEU A 17 -7.983 -6.523 -1.956 1.00 0.00 C ATOM 253 CG LEU A 17 -8.399 -5.055 -1.784 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.410 -4.174 -2.555 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.830 -4.827 -2.329 1.00 0.00 C ATOM 0 H LEU A 17 -7.551 -6.946 0.552 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.901 -7.143 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.934 -6.643 -1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.076 -6.812 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.390 -4.799 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.692 -3.127 -2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.405 -4.324 -2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.429 -4.444 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.107 -3.781 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.860 -5.081 -3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.532 -5.459 -1.784 1.00 0.00 H new ATOM 267 N MET A 18 -7.798 -9.656 -1.005 1.00 0.00 N ATOM 268 CA MET A 18 -7.605 -11.068 -1.476 1.00 0.00 C ATOM 269 C MET A 18 -8.282 -12.046 -0.512 1.00 0.00 C ATOM 270 O MET A 18 -8.263 -13.243 -0.716 1.00 0.00 O ATOM 271 CB MET A 18 -6.099 -11.362 -1.559 1.00 0.00 C ATOM 272 CG MET A 18 -5.840 -12.558 -2.483 1.00 0.00 C ATOM 273 SD MET A 18 -6.198 -12.089 -4.194 1.00 0.00 S ATOM 274 CE MET A 18 -5.290 -13.433 -4.993 1.00 0.00 C ATOM 0 H MET A 18 -7.188 -9.367 -0.240 1.00 0.00 H new ATOM 0 HA MET A 18 -8.058 -11.190 -2.460 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.570 -10.485 -1.932 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.707 -11.571 -0.564 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.803 -12.882 -2.393 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.465 -13.401 -2.188 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.378 -13.338 -6.075 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.239 -13.382 -4.708 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.705 -14.390 -4.678 1.00 0.00 H new ATOM 284 N THR A 19 -8.897 -11.552 0.529 1.00 0.00 N ATOM 285 CA THR A 19 -9.586 -12.464 1.493 1.00 0.00 C ATOM 286 C THR A 19 -11.071 -12.564 1.126 1.00 0.00 C ATOM 287 O THR A 19 -11.740 -13.518 1.472 1.00 0.00 O ATOM 288 CB THR A 19 -9.438 -11.914 2.915 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.085 -12.048 3.330 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.334 -12.703 3.867 1.00 0.00 C ATOM 0 H THR A 19 -8.953 -10.559 0.755 1.00 0.00 H new ATOM 0 HA THR A 19 -9.135 -13.455 1.445 1.00 0.00 H new ATOM 0 HB THR A 19 -9.729 -10.864 2.929 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.557 -11.306 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.227 -12.310 4.878 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.373 -12.610 3.550 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.043 -13.753 3.854 1.00 0.00 H new ATOM 298 N GLY A 20 -11.596 -11.592 0.427 1.00 0.00 N ATOM 299 CA GLY A 20 -13.038 -11.651 0.046 1.00 0.00 C ATOM 300 C GLY A 20 -13.515 -10.272 -0.420 1.00 0.00 C ATOM 301 O GLY A 20 -13.893 -10.092 -1.561 1.00 0.00 O ATOM 0 H GLY A 20 -11.093 -10.765 0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.183 -12.382 -0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.634 -11.983 0.896 1.00 0.00 H new ATOM 305 N LYS A 21 -13.507 -9.301 0.454 1.00 0.00 N ATOM 306 CA LYS A 21 -13.968 -7.934 0.062 1.00 0.00 C ATOM 307 C LYS A 21 -13.339 -7.547 -1.280 1.00 0.00 C ATOM 308 O LYS A 21 -12.152 -7.688 -1.484 1.00 0.00 O ATOM 309 CB LYS A 21 -13.541 -6.926 1.136 1.00 0.00 C ATOM 310 CG LYS A 21 -14.499 -6.990 2.330 1.00 0.00 C ATOM 311 CD LYS A 21 -14.511 -8.407 2.911 1.00 0.00 C ATOM 312 CE LYS A 21 -15.164 -8.386 4.294 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.530 -7.799 4.189 1.00 0.00 N ATOM 0 H LYS A 21 -13.201 -9.394 1.423 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.054 -7.929 -0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.524 -7.141 1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.535 -5.919 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.190 -6.277 3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.504 -6.707 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.058 -9.078 2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.493 -8.790 2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.221 -9.397 4.697 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.557 -7.801 4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.072 -8.026 5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.457 -6.766 4.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.015 -8.195 3.358 1.00 0.00 H new ATOM 327 N ARG A 22 -14.133 -7.066 -2.200 1.00 0.00 N ATOM 328 CA ARG A 22 -13.594 -6.672 -3.537 1.00 0.00 C ATOM 329 C ARG A 22 -13.256 -5.178 -3.552 1.00 0.00 C ATOM 330 O ARG A 22 -12.598 -4.700 -4.456 1.00 0.00 O ATOM 331 CB ARG A 22 -14.648 -6.961 -4.608 1.00 0.00 C ATOM 332 CG ARG A 22 -15.249 -8.348 -4.373 1.00 0.00 C ATOM 333 CD ARG A 22 -16.227 -8.677 -5.501 1.00 0.00 C ATOM 334 NE ARG A 22 -15.498 -8.698 -6.801 1.00 0.00 N ATOM 335 CZ ARG A 22 -16.051 -9.243 -7.851 1.00 0.00 C ATOM 336 NH1 ARG A 22 -17.241 -9.770 -7.762 1.00 0.00 N ATOM 337 NH2 ARG A 22 -15.413 -9.260 -8.988 1.00 0.00 N ATOM 0 H ARG A 22 -15.137 -6.928 -2.083 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.688 -7.243 -3.739 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.431 -6.204 -4.576 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.197 -6.912 -5.599 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.458 -9.097 -4.333 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.763 -8.375 -3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.696 -9.644 -5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -17.026 -7.936 -5.532 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.567 -8.287 -6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.740 -9.756 -6.872 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.673 -10.196 -8.582 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.483 -8.848 -9.057 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.844 -9.686 -9.809 1.00 0.00 H new ATOM 351 N VAL A 23 -13.717 -4.433 -2.572 1.00 0.00 N ATOM 352 CA VAL A 23 -13.446 -2.952 -2.538 1.00 0.00 C ATOM 353 C VAL A 23 -12.712 -2.560 -1.244 1.00 0.00 C ATOM 354 O VAL A 23 -12.894 -3.160 -0.203 1.00 0.00 O ATOM 355 CB VAL A 23 -14.787 -2.192 -2.642 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.501 -2.142 -1.282 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.533 -0.761 -3.123 1.00 0.00 C ATOM 0 H VAL A 23 -14.271 -4.785 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.806 -2.687 -3.380 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.421 -2.722 -3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.442 -1.601 -1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.701 -3.157 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.867 -1.632 -0.557 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.481 -0.228 -3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.882 -0.249 -2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.055 -0.786 -4.102 1.00 0.00 H new ATOM 367 N ALA A 24 -11.893 -1.541 -1.315 1.00 0.00 N ATOM 368 CA ALA A 24 -11.141 -1.068 -0.111 1.00 0.00 C ATOM 369 C ALA A 24 -10.917 0.442 -0.240 1.00 0.00 C ATOM 370 O ALA A 24 -10.863 0.972 -1.332 1.00 0.00 O ATOM 371 CB ALA A 24 -9.787 -1.781 -0.027 1.00 0.00 C ATOM 0 H ALA A 24 -11.711 -1.010 -2.166 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.711 -1.289 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.246 -1.431 0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.946 -2.857 0.049 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.205 -1.563 -0.922 1.00 0.00 H new ATOM 377 N THR A 25 -10.797 1.141 0.864 1.00 0.00 N ATOM 378 CA THR A 25 -10.589 2.627 0.815 1.00 0.00 C ATOM 379 C THR A 25 -9.344 3.005 1.630 1.00 0.00 C ATOM 380 O THR A 25 -8.960 2.311 2.549 1.00 0.00 O ATOM 381 CB THR A 25 -11.809 3.320 1.431 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.132 2.694 2.664 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.001 3.218 0.478 1.00 0.00 C ATOM 0 H THR A 25 -10.834 0.745 1.803 1.00 0.00 H new ATOM 0 HA THR A 25 -10.456 2.940 -0.221 1.00 0.00 H new ATOM 0 HB THR A 25 -11.578 4.371 1.603 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.911 3.136 3.061 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.865 3.713 0.922 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.753 3.700 -0.468 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.236 2.169 0.300 1.00 0.00 H new ATOM 391 N VAL A 26 -8.723 4.116 1.310 1.00 0.00 N ATOM 392 CA VAL A 26 -7.513 4.559 2.077 1.00 0.00 C ATOM 393 C VAL A 26 -7.548 6.081 2.223 1.00 0.00 C ATOM 394 O VAL A 26 -7.829 6.797 1.282 1.00 0.00 O ATOM 395 CB VAL A 26 -6.235 4.148 1.331 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.034 4.236 2.276 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.382 2.713 0.824 1.00 0.00 C ATOM 0 H VAL A 26 -9.002 4.736 0.550 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.516 4.088 3.060 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.078 4.819 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.129 3.944 1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.928 5.259 2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.188 3.568 3.123 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.476 2.420 0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.541 2.043 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.234 2.652 0.147 1.00 0.00 H new ATOM 529 N GLU A 34 -10.262 4.388 -4.243 1.00 0.00 N ATOM 530 CA GLU A 34 -10.728 2.963 -4.256 1.00 0.00 C ATOM 531 C GLU A 34 -9.762 2.083 -5.064 1.00 0.00 C ATOM 532 O GLU A 34 -9.084 2.539 -5.964 1.00 0.00 O ATOM 533 CB GLU A 34 -12.114 2.895 -4.904 1.00 0.00 C ATOM 534 CG GLU A 34 -13.016 3.985 -4.316 1.00 0.00 C ATOM 535 CD GLU A 34 -14.477 3.678 -4.655 1.00 0.00 C ATOM 536 OE1 GLU A 34 -14.894 2.555 -4.425 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.152 4.572 -5.138 1.00 0.00 O ATOM 0 HA GLU A 34 -10.766 2.599 -3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.028 3.024 -5.983 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.557 1.913 -4.735 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.886 4.036 -3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.736 4.959 -4.717 1.00 0.00 H new ATOM 544 N PHE A 35 -9.721 0.817 -4.744 1.00 0.00 N ATOM 545 CA PHE A 35 -8.836 -0.147 -5.468 1.00 0.00 C ATOM 546 C PHE A 35 -9.615 -1.452 -5.642 1.00 0.00 C ATOM 547 O PHE A 35 -10.269 -1.914 -4.727 1.00 0.00 O ATOM 548 CB PHE A 35 -7.581 -0.409 -4.630 1.00 0.00 C ATOM 549 CG PHE A 35 -6.568 0.699 -4.837 1.00 0.00 C ATOM 550 CD1 PHE A 35 -5.990 0.888 -6.097 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.190 1.521 -3.766 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.040 1.897 -6.291 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.236 2.529 -3.958 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.662 2.718 -5.221 1.00 0.00 C ATOM 0 H PHE A 35 -10.275 0.400 -3.996 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.539 0.254 -6.437 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.847 -0.475 -3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.143 -1.368 -4.909 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.278 0.253 -6.922 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.635 1.377 -2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.598 2.043 -7.266 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.943 3.160 -3.132 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.928 3.496 -5.370 1.00 0.00 H new ATOM 564 N THR A 36 -9.555 -2.047 -6.806 1.00 0.00 N ATOM 565 CA THR A 36 -10.297 -3.326 -7.050 1.00 0.00 C ATOM 566 C THR A 36 -9.300 -4.444 -7.339 1.00 0.00 C ATOM 567 O THR A 36 -8.209 -4.210 -7.822 1.00 0.00 O ATOM 568 CB THR A 36 -11.221 -3.150 -8.259 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.521 -2.473 -9.293 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.446 -2.332 -7.849 1.00 0.00 C ATOM 0 H THR A 36 -9.021 -1.702 -7.604 1.00 0.00 H new ATOM 0 HA THR A 36 -10.886 -3.580 -6.169 1.00 0.00 H new ATOM 0 HB THR A 36 -11.542 -4.128 -8.618 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.110 -2.361 -10.068 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.104 -2.206 -8.709 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.982 -2.852 -7.055 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.127 -1.353 -7.490 1.00 0.00 H new ATOM 578 N ALA A 37 -9.664 -5.658 -7.042 1.00 0.00 N ATOM 579 CA ALA A 37 -8.737 -6.796 -7.294 1.00 0.00 C ATOM 580 C ALA A 37 -8.112 -6.684 -8.693 1.00 0.00 C ATOM 581 O ALA A 37 -7.107 -7.307 -8.976 1.00 0.00 O ATOM 582 CB ALA A 37 -9.512 -8.111 -7.191 1.00 0.00 C ATOM 0 H ALA A 37 -10.564 -5.913 -6.635 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.940 -6.771 -6.550 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.837 -8.947 -7.375 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.941 -8.204 -6.193 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.312 -8.121 -7.932 1.00 0.00 H new ATOM 588 N THR A 38 -8.694 -5.915 -9.578 1.00 0.00 N ATOM 589 CA THR A 38 -8.122 -5.799 -10.947 1.00 0.00 C ATOM 590 C THR A 38 -6.801 -5.026 -10.912 1.00 0.00 C ATOM 591 O THR A 38 -5.973 -5.182 -11.788 1.00 0.00 O ATOM 592 CB THR A 38 -9.116 -5.065 -11.850 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.422 -5.580 -11.631 1.00 0.00 O ATOM 594 CG2 THR A 38 -8.725 -5.266 -13.314 1.00 0.00 C ATOM 0 H THR A 38 -9.537 -5.366 -9.410 1.00 0.00 H new ATOM 0 HA THR A 38 -7.933 -6.799 -11.336 1.00 0.00 H new ATOM 0 HB THR A 38 -9.101 -4.000 -11.616 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.060 -5.110 -12.207 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.434 -4.742 -13.955 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.724 -4.869 -13.481 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.738 -6.330 -13.551 1.00 0.00 H new ATOM 602 N SER A 39 -6.589 -4.191 -9.917 1.00 0.00 N ATOM 603 CA SER A 39 -5.308 -3.409 -9.845 1.00 0.00 C ATOM 604 C SER A 39 -4.456 -3.912 -8.674 1.00 0.00 C ATOM 605 O SER A 39 -3.531 -3.258 -8.243 1.00 0.00 O ATOM 606 CB SER A 39 -5.630 -1.929 -9.647 1.00 0.00 C ATOM 607 OG SER A 39 -6.329 -1.757 -8.420 1.00 0.00 O ATOM 0 H SER A 39 -7.245 -4.018 -9.155 1.00 0.00 H new ATOM 0 HA SER A 39 -4.751 -3.541 -10.773 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.711 -1.343 -9.640 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.234 -1.563 -10.477 1.00 0.00 H new ATOM 0 HG SER A 39 -6.930 -0.987 -8.491 1.00 0.00 H new ATOM 613 N VAL A 40 -4.757 -5.073 -8.161 1.00 0.00 N ATOM 614 CA VAL A 40 -3.960 -5.617 -7.022 1.00 0.00 C ATOM 615 C VAL A 40 -2.463 -5.571 -7.369 1.00 0.00 C ATOM 616 O VAL A 40 -1.609 -5.748 -6.518 1.00 0.00 O ATOM 617 CB VAL A 40 -4.419 -7.065 -6.735 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.071 -7.983 -7.911 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.744 -7.602 -5.467 1.00 0.00 C ATOM 0 H VAL A 40 -5.520 -5.670 -8.480 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.119 -5.013 -6.128 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.500 -7.051 -6.593 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.402 -8.998 -7.691 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.571 -7.626 -8.812 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.992 -7.979 -8.069 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.079 -8.622 -5.281 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.662 -7.594 -5.599 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.010 -6.972 -4.618 1.00 0.00 H new ATOM 629 N SER A 41 -2.133 -5.324 -8.614 1.00 0.00 N ATOM 630 CA SER A 41 -0.694 -5.269 -9.008 1.00 0.00 C ATOM 631 C SER A 41 -0.126 -3.866 -8.768 1.00 0.00 C ATOM 632 O SER A 41 0.888 -3.705 -8.113 1.00 0.00 O ATOM 633 CB SER A 41 -0.565 -5.618 -10.491 1.00 0.00 C ATOM 634 OG SER A 41 -1.114 -6.909 -10.719 1.00 0.00 O ATOM 0 H SER A 41 -2.797 -5.159 -9.370 1.00 0.00 H new ATOM 0 HA SER A 41 -0.135 -5.984 -8.404 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.085 -4.877 -11.097 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.483 -5.597 -10.792 1.00 0.00 H new ATOM 0 HG SER A 41 -1.034 -7.135 -11.669 1.00 0.00 H new ATOM 640 N ASP A 42 -0.756 -2.849 -9.291 1.00 0.00 N ATOM 641 CA ASP A 42 -0.217 -1.476 -9.082 1.00 0.00 C ATOM 642 C ASP A 42 -0.141 -1.184 -7.582 1.00 0.00 C ATOM 643 O ASP A 42 0.655 -0.378 -7.142 1.00 0.00 O ATOM 644 CB ASP A 42 -1.099 -0.437 -9.789 1.00 0.00 C ATOM 645 CG ASP A 42 -2.426 -0.259 -9.046 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.715 -1.066 -8.182 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.132 0.684 -9.358 1.00 0.00 O ATOM 0 H ASP A 42 -1.609 -2.908 -9.847 1.00 0.00 H new ATOM 0 HA ASP A 42 0.783 -1.415 -9.510 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.575 0.517 -9.841 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.290 -0.752 -10.815 1.00 0.00 H new ATOM 652 N LEU A 43 -0.942 -1.843 -6.787 1.00 0.00 N ATOM 653 CA LEU A 43 -0.876 -1.599 -5.323 1.00 0.00 C ATOM 654 C LEU A 43 0.379 -2.288 -4.778 1.00 0.00 C ATOM 655 O LEU A 43 1.080 -1.748 -3.945 1.00 0.00 O ATOM 656 CB LEU A 43 -2.131 -2.164 -4.642 1.00 0.00 C ATOM 657 CG LEU A 43 -2.116 -1.854 -3.126 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.717 -0.467 -2.862 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.941 -2.910 -2.378 1.00 0.00 C ATOM 0 H LEU A 43 -1.631 -2.532 -7.087 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.830 -0.529 -5.120 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.023 -1.734 -5.098 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.182 -3.242 -4.798 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.084 -1.871 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.701 -0.261 -1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.132 0.289 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.746 -0.442 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.930 -2.691 -1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.969 -2.893 -2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.511 -3.897 -2.550 1.00 0.00 H new ATOM 671 N LYS A 44 0.670 -3.475 -5.242 1.00 0.00 N ATOM 672 CA LYS A 44 1.885 -4.184 -4.745 1.00 0.00 C ATOM 673 C LYS A 44 3.100 -3.252 -4.866 1.00 0.00 C ATOM 674 O LYS A 44 3.998 -3.282 -4.049 1.00 0.00 O ATOM 675 CB LYS A 44 2.117 -5.460 -5.587 1.00 0.00 C ATOM 676 CG LYS A 44 1.494 -6.677 -4.894 1.00 0.00 C ATOM 677 CD LYS A 44 1.728 -7.924 -5.751 1.00 0.00 C ATOM 678 CE LYS A 44 1.027 -9.128 -5.115 1.00 0.00 C ATOM 679 NZ LYS A 44 1.183 -9.070 -3.634 1.00 0.00 N ATOM 0 H LYS A 44 0.123 -3.981 -5.939 1.00 0.00 H new ATOM 0 HA LYS A 44 1.747 -4.464 -3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.680 -5.334 -6.578 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.186 -5.621 -5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.935 -6.813 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.426 -6.518 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.347 -7.761 -6.759 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.797 -8.119 -5.841 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.030 -9.128 -5.380 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.452 -10.055 -5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.038 -10.018 -3.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.140 -8.737 -3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.480 -8.415 -3.236 1.00 0.00 H new ATOM 693 N LYS A 45 3.139 -2.430 -5.880 1.00 0.00 N ATOM 694 CA LYS A 45 4.307 -1.511 -6.042 1.00 0.00 C ATOM 695 C LYS A 45 4.212 -0.368 -5.025 1.00 0.00 C ATOM 696 O LYS A 45 5.175 -0.030 -4.368 1.00 0.00 O ATOM 697 CB LYS A 45 4.315 -0.941 -7.467 1.00 0.00 C ATOM 698 CG LYS A 45 4.958 -1.950 -8.423 1.00 0.00 C ATOM 699 CD LYS A 45 4.119 -3.229 -8.460 1.00 0.00 C ATOM 700 CE LYS A 45 4.563 -4.095 -9.641 1.00 0.00 C ATOM 701 NZ LYS A 45 4.420 -3.322 -10.907 1.00 0.00 N ATOM 0 H LYS A 45 2.420 -2.354 -6.599 1.00 0.00 H new ATOM 0 HA LYS A 45 5.230 -2.064 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.296 -0.721 -7.787 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.867 -0.001 -7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.032 -1.523 -9.423 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.973 -2.178 -8.098 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.235 -3.780 -7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.062 -2.981 -8.554 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.599 -4.406 -9.508 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.961 -5.002 -9.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.286 -3.979 -11.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.596 -2.691 -10.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.278 -2.756 -11.067 1.00 0.00 H new ATOM 715 N TYR A 46 3.062 0.224 -4.888 1.00 0.00 N ATOM 716 CA TYR A 46 2.905 1.339 -3.911 1.00 0.00 C ATOM 717 C TYR A 46 3.435 0.883 -2.550 1.00 0.00 C ATOM 718 O TYR A 46 3.867 1.678 -1.737 1.00 0.00 O ATOM 719 CB TYR A 46 1.415 1.691 -3.819 1.00 0.00 C ATOM 720 CG TYR A 46 1.146 2.714 -2.727 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.810 3.949 -2.734 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.213 2.432 -1.716 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.543 4.894 -1.736 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.053 3.379 -0.720 1.00 0.00 C ATOM 725 CZ TYR A 46 0.612 4.610 -0.730 1.00 0.00 C ATOM 726 OH TYR A 46 0.351 5.544 0.252 1.00 0.00 O ATOM 0 H TYR A 46 2.220 -0.015 -5.411 1.00 0.00 H new ATOM 0 HA TYR A 46 3.465 2.219 -4.228 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.074 2.083 -4.777 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.839 0.787 -3.621 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.528 4.171 -3.510 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.301 1.482 -1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.056 5.844 -1.742 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.771 3.159 0.056 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.320 5.189 0.871 1.00 0.00 H new ATOM 736 N ILE A 47 3.413 -0.400 -2.300 1.00 0.00 N ATOM 737 CA ILE A 47 3.916 -0.918 -0.994 1.00 0.00 C ATOM 738 C ILE A 47 5.446 -1.001 -1.029 1.00 0.00 C ATOM 739 O ILE A 47 6.116 -0.668 -0.071 1.00 0.00 O ATOM 740 CB ILE A 47 3.326 -2.310 -0.728 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.820 -2.182 -0.468 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.998 -2.929 0.503 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.182 -3.573 -0.456 1.00 0.00 C ATOM 0 H ILE A 47 3.068 -1.112 -2.944 1.00 0.00 H new ATOM 0 HA ILE A 47 3.611 -0.242 -0.195 1.00 0.00 H new ATOM 0 HB ILE A 47 3.499 -2.947 -1.596 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.646 -1.683 0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.358 -1.566 -1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.577 -3.917 0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.070 -3.019 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.826 -2.292 1.370 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.112 -3.481 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.344 -4.056 -1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.636 -4.175 0.332 1.00 0.00 H new ATOM 755 N ALA A 48 6.005 -1.445 -2.120 1.00 0.00 N ATOM 756 CA ALA A 48 7.489 -1.553 -2.205 1.00 0.00 C ATOM 757 C ALA A 48 8.117 -0.156 -2.268 1.00 0.00 C ATOM 758 O ALA A 48 9.182 0.083 -1.731 1.00 0.00 O ATOM 759 CB ALA A 48 7.865 -2.335 -3.466 1.00 0.00 C ATOM 0 H ALA A 48 5.499 -1.738 -2.956 1.00 0.00 H new ATOM 0 HA ALA A 48 7.862 -2.070 -1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.950 -2.417 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.428 -3.332 -3.419 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.485 -1.813 -4.344 1.00 0.00 H new ATOM 765 N GLU A 49 7.475 0.766 -2.933 1.00 0.00 N ATOM 766 CA GLU A 49 8.048 2.137 -3.045 1.00 0.00 C ATOM 767 C GLU A 49 8.034 2.838 -1.684 1.00 0.00 C ATOM 768 O GLU A 49 8.925 3.604 -1.373 1.00 0.00 O ATOM 769 CB GLU A 49 7.237 2.951 -4.056 1.00 0.00 C ATOM 770 CG GLU A 49 7.954 4.273 -4.338 1.00 0.00 C ATOM 771 CD GLU A 49 7.205 5.038 -5.431 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.138 5.554 -5.139 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.709 5.095 -6.539 1.00 0.00 O ATOM 0 H GLU A 49 6.580 0.629 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 49 9.081 2.059 -3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.116 2.386 -4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.237 3.143 -3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.004 4.873 -3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.980 4.082 -4.651 1.00 0.00 H new ATOM 780 N LEU A 50 7.045 2.598 -0.860 1.00 0.00 N ATOM 781 CA LEU A 50 7.039 3.288 0.472 1.00 0.00 C ATOM 782 C LEU A 50 8.154 2.709 1.351 1.00 0.00 C ATOM 783 O LEU A 50 8.744 3.411 2.147 1.00 0.00 O ATOM 784 CB LEU A 50 5.681 3.139 1.196 1.00 0.00 C ATOM 785 CG LEU A 50 4.617 4.066 0.570 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.258 3.809 1.250 1.00 0.00 C ATOM 787 CD2 LEU A 50 5.017 5.551 0.754 1.00 0.00 C ATOM 0 H LEU A 50 6.260 1.972 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 50 7.206 4.351 0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.346 2.103 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.800 3.377 2.253 1.00 0.00 H new ATOM 0 HG LEU A 50 4.544 3.854 -0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.503 4.461 0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.969 2.768 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.340 4.015 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.256 6.191 0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.101 5.776 1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.975 5.733 0.267 1.00 0.00 H new ATOM 799 N GLU A 51 8.459 1.445 1.217 1.00 0.00 N ATOM 800 CA GLU A 51 9.544 0.862 2.053 1.00 0.00 C ATOM 801 C GLU A 51 10.881 1.511 1.667 1.00 0.00 C ATOM 802 O GLU A 51 11.771 1.644 2.483 1.00 0.00 O ATOM 803 CB GLU A 51 9.611 -0.661 1.833 1.00 0.00 C ATOM 804 CG GLU A 51 8.602 -1.372 2.741 1.00 0.00 C ATOM 805 CD GLU A 51 7.219 -0.733 2.594 1.00 0.00 C ATOM 806 OE1 GLU A 51 7.086 0.432 2.930 1.00 0.00 O ATOM 807 OE2 GLU A 51 6.314 -1.423 2.156 1.00 0.00 O ATOM 0 H GLU A 51 8.007 0.798 0.571 1.00 0.00 H new ATOM 0 HA GLU A 51 9.340 1.054 3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.400 -0.895 0.789 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.618 -1.022 2.043 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.551 -2.430 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.930 -1.312 3.779 1.00 0.00 H new ATOM 814 N VAL A 52 11.032 1.920 0.432 1.00 0.00 N ATOM 815 CA VAL A 52 12.314 2.558 0.012 1.00 0.00 C ATOM 816 C VAL A 52 12.312 4.041 0.404 1.00 0.00 C ATOM 817 O VAL A 52 13.348 4.667 0.497 1.00 0.00 O ATOM 818 CB VAL A 52 12.480 2.433 -1.507 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.710 3.225 -1.958 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.663 0.961 -1.885 1.00 0.00 C ATOM 0 H VAL A 52 10.326 1.840 -0.299 1.00 0.00 H new ATOM 0 HA VAL A 52 13.142 2.054 0.511 1.00 0.00 H new ATOM 0 HB VAL A 52 11.591 2.829 -1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.825 3.134 -3.038 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.584 4.275 -1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.598 2.831 -1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.781 0.875 -2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.550 0.566 -1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.788 0.393 -1.569 1.00 0.00 H new ATOM 830 N GLN A 53 11.157 4.612 0.630 1.00 0.00 N ATOM 831 CA GLN A 53 11.094 6.056 1.010 1.00 0.00 C ATOM 832 C GLN A 53 11.113 6.174 2.533 1.00 0.00 C ATOM 833 O GLN A 53 11.213 7.255 3.078 1.00 0.00 O ATOM 834 CB GLN A 53 9.805 6.680 0.461 1.00 0.00 C ATOM 835 CG GLN A 53 9.867 6.713 -1.068 1.00 0.00 C ATOM 836 CD GLN A 53 8.552 7.266 -1.621 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.552 7.292 -0.930 1.00 0.00 O ATOM 838 NE2 GLN A 53 8.510 7.713 -2.846 1.00 0.00 N ATOM 0 H GLN A 53 10.254 4.141 0.568 1.00 0.00 H new ATOM 0 HA GLN A 53 11.951 6.582 0.590 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.940 6.103 0.788 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.681 7.690 0.853 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.701 7.334 -1.395 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.044 5.710 -1.457 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.349 7.691 -3.426 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.638 8.084 -3.224 1.00 0.00 H new ATOM 847 N THR A 54 11.008 5.063 3.220 1.00 0.00 N ATOM 848 CA THR A 54 11.006 5.075 4.715 1.00 0.00 C ATOM 849 C THR A 54 12.143 4.170 5.219 1.00 0.00 C ATOM 850 O THR A 54 12.816 4.480 6.181 1.00 0.00 O ATOM 851 CB THR A 54 9.616 4.586 5.194 1.00 0.00 C ATOM 852 OG1 THR A 54 8.912 5.684 5.757 1.00 0.00 O ATOM 853 CG2 THR A 54 9.721 3.470 6.248 1.00 0.00 C ATOM 0 H THR A 54 10.923 4.136 2.802 1.00 0.00 H new ATOM 0 HA THR A 54 11.178 6.075 5.113 1.00 0.00 H new ATOM 0 HB THR A 54 9.090 4.180 4.330 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.030 5.385 6.062 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.721 3.161 6.552 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.251 2.617 5.823 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.266 3.840 7.116 1.00 0.00 H new