USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 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 Set 1.1: A 15 HIS : no HD1:sc= -0.217 K(o=0.67,f=-0.24) USER MOD Set 1.2: A 19 THR OG1 : rot 78:sc= 0.888 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 134:sc= 0.435 (180deg=-0.633) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00354 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= -0.329 USER MOD Single : A 44 LYS NZ :NH3+ -157:sc= -0.221 (180deg=-1.1) USER MOD Single : A 45 LYS NZ :NH3+ -147:sc= -0.347 (180deg=-1.41!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.278 K(o=-0.28,f=-1.2) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.998 4.141 10.425 1.00 0.00 N ATOM 78 CA GLU A 5 1.513 4.097 10.627 1.00 0.00 C ATOM 79 C GLU A 5 0.804 3.804 9.302 1.00 0.00 C ATOM 80 O GLU A 5 0.323 2.711 9.074 1.00 0.00 O ATOM 81 CB GLU A 5 1.040 5.449 11.164 1.00 0.00 C ATOM 82 CG GLU A 5 1.535 5.630 12.601 1.00 0.00 C ATOM 83 CD GLU A 5 3.063 5.698 12.610 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.608 6.440 11.809 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.663 5.007 13.417 1.00 0.00 O ATOM 0 HA GLU A 5 1.274 3.306 11.338 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.417 6.255 10.534 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.048 5.504 11.133 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.117 6.542 13.029 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.194 4.801 13.221 1.00 0.00 H new ATOM 92 N GLU A 6 0.719 4.772 8.431 1.00 0.00 N ATOM 93 CA GLU A 6 0.020 4.545 7.130 1.00 0.00 C ATOM 94 C GLU A 6 0.500 3.231 6.503 1.00 0.00 C ATOM 95 O GLU A 6 -0.252 2.536 5.849 1.00 0.00 O ATOM 96 CB GLU A 6 0.297 5.720 6.179 1.00 0.00 C ATOM 97 CG GLU A 6 1.748 5.676 5.667 1.00 0.00 C ATOM 98 CD GLU A 6 1.856 4.723 4.475 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.062 4.856 3.558 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.732 3.876 4.502 1.00 0.00 O ATOM 0 H GLU A 6 1.102 5.709 8.561 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.054 4.479 7.306 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.393 5.682 5.336 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.117 6.663 6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.069 6.676 5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.414 5.349 6.466 1.00 0.00 H new ATOM 107 N LEU A 7 1.739 2.878 6.704 1.00 0.00 N ATOM 108 CA LEU A 7 2.255 1.602 6.128 1.00 0.00 C ATOM 109 C LEU A 7 1.372 0.446 6.612 1.00 0.00 C ATOM 110 O LEU A 7 0.851 -0.324 5.830 1.00 0.00 O ATOM 111 CB LEU A 7 3.698 1.391 6.612 1.00 0.00 C ATOM 112 CG LEU A 7 4.172 -0.043 6.333 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.945 -0.390 4.862 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.665 -0.148 6.653 1.00 0.00 C ATOM 0 H LEU A 7 2.418 3.417 7.242 1.00 0.00 H new ATOM 0 HA LEU A 7 2.236 1.641 5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.359 2.099 6.113 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.760 1.596 7.681 1.00 0.00 H new ATOM 0 HG LEU A 7 3.608 -0.738 6.955 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.284 -1.408 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.883 -0.311 4.629 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.506 0.302 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.009 -1.164 6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.221 0.550 6.027 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.830 0.095 7.703 1.00 0.00 H new ATOM 126 N ALA A 8 1.212 0.320 7.901 1.00 0.00 N ATOM 127 CA ALA A 8 0.378 -0.787 8.453 1.00 0.00 C ATOM 128 C ALA A 8 -1.011 -0.778 7.806 1.00 0.00 C ATOM 129 O ALA A 8 -1.639 -1.807 7.653 1.00 0.00 O ATOM 130 CB ALA A 8 0.234 -0.602 9.965 1.00 0.00 C ATOM 0 H ALA A 8 1.625 0.939 8.599 1.00 0.00 H new ATOM 0 HA ALA A 8 0.862 -1.740 8.238 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.375 -1.408 10.374 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.220 -0.620 10.429 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.246 0.355 10.170 1.00 0.00 H new ATOM 136 N ALA A 9 -1.502 0.372 7.436 1.00 0.00 N ATOM 137 CA ALA A 9 -2.856 0.438 6.814 1.00 0.00 C ATOM 138 C ALA A 9 -2.820 -0.164 5.405 1.00 0.00 C ATOM 139 O ALA A 9 -3.750 -0.820 4.979 1.00 0.00 O ATOM 140 CB ALA A 9 -3.305 1.897 6.733 1.00 0.00 C ATOM 0 H ALA A 9 -1.026 1.268 7.537 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.557 -0.131 7.425 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.294 1.948 6.279 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.344 2.322 7.736 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.597 2.462 6.126 1.00 0.00 H new ATOM 146 N ALA A 10 -1.762 0.058 4.675 1.00 0.00 N ATOM 147 CA ALA A 10 -1.681 -0.499 3.292 1.00 0.00 C ATOM 148 C ALA A 10 -1.638 -2.029 3.349 1.00 0.00 C ATOM 149 O ALA A 10 -2.276 -2.709 2.567 1.00 0.00 O ATOM 150 CB ALA A 10 -0.415 0.020 2.608 1.00 0.00 C ATOM 0 H ALA A 10 -0.951 0.600 4.974 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.559 -0.185 2.727 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.355 -0.386 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.447 1.108 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.460 -0.292 3.178 1.00 0.00 H new ATOM 156 N ARG A 11 -0.891 -2.578 4.268 1.00 0.00 N ATOM 157 CA ARG A 11 -0.809 -4.061 4.369 1.00 0.00 C ATOM 158 C ARG A 11 -2.210 -4.626 4.603 1.00 0.00 C ATOM 159 O ARG A 11 -2.569 -5.664 4.084 1.00 0.00 O ATOM 160 CB ARG A 11 0.094 -4.447 5.542 1.00 0.00 C ATOM 161 CG ARG A 11 1.551 -4.144 5.188 1.00 0.00 C ATOM 162 CD ARG A 11 2.465 -4.639 6.311 1.00 0.00 C ATOM 163 NE ARG A 11 1.988 -4.097 7.614 1.00 0.00 N ATOM 164 CZ ARG A 11 2.423 -4.609 8.733 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.276 -5.596 8.710 1.00 0.00 N ATOM 166 NH2 ARG A 11 2.005 -4.133 9.874 1.00 0.00 N ATOM 0 H ARG A 11 -0.335 -2.064 4.952 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.396 -4.467 3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.197 -3.894 6.435 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.023 -5.506 5.771 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.816 -4.629 4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.685 -3.072 5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.469 -5.729 6.338 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.491 -4.321 6.126 1.00 0.00 H new ATOM 0 HE ARG A 11 1.321 -3.325 7.632 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.603 -5.967 7.818 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.616 -5.996 9.584 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.339 -3.361 9.891 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.345 -4.533 10.749 1.00 0.00 H new ATOM 180 N ALA A 12 -3.004 -3.946 5.385 1.00 0.00 N ATOM 181 CA ALA A 12 -4.383 -4.436 5.662 1.00 0.00 C ATOM 182 C ALA A 12 -5.166 -4.535 4.351 1.00 0.00 C ATOM 183 O ALA A 12 -5.924 -5.462 4.141 1.00 0.00 O ATOM 184 CB ALA A 12 -5.089 -3.459 6.605 1.00 0.00 C ATOM 0 H ALA A 12 -2.756 -3.070 5.845 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.332 -5.420 6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.099 -3.816 6.809 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.533 -3.389 7.540 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.139 -2.475 6.139 1.00 0.00 H new ATOM 190 N ALA A 13 -4.996 -3.588 3.469 1.00 0.00 N ATOM 191 CA ALA A 13 -5.739 -3.638 2.179 1.00 0.00 C ATOM 192 C ALA A 13 -5.402 -4.943 1.448 1.00 0.00 C ATOM 193 O ALA A 13 -6.260 -5.573 0.861 1.00 0.00 O ATOM 194 CB ALA A 13 -5.354 -2.432 1.313 1.00 0.00 C ATOM 0 H ALA A 13 -4.377 -2.785 3.585 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.811 -3.603 2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.900 -2.472 0.370 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.606 -1.511 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.283 -2.455 1.113 1.00 0.00 H new ATOM 200 N LEU A 14 -4.164 -5.360 1.484 1.00 0.00 N ATOM 201 CA LEU A 14 -3.788 -6.631 0.796 1.00 0.00 C ATOM 202 C LEU A 14 -4.577 -7.787 1.424 1.00 0.00 C ATOM 203 O LEU A 14 -4.935 -8.742 0.761 1.00 0.00 O ATOM 204 CB LEU A 14 -2.269 -6.865 0.948 1.00 0.00 C ATOM 205 CG LEU A 14 -1.878 -8.300 0.548 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.267 -8.567 -0.907 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.363 -8.463 0.696 1.00 0.00 C ATOM 0 H LEU A 14 -3.400 -4.878 1.958 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.026 -6.572 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.726 -6.152 0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.972 -6.680 1.980 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.400 -9.006 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.985 -9.585 -1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.344 -8.445 -1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.749 -7.862 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.077 -9.477 0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.145 -7.749 0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.077 -8.279 1.732 1.00 0.00 H new ATOM 219 N HIS A 15 -4.844 -7.709 2.700 1.00 0.00 N ATOM 220 CA HIS A 15 -5.595 -8.801 3.378 1.00 0.00 C ATOM 221 C HIS A 15 -7.074 -8.735 3.033 1.00 0.00 C ATOM 222 O HIS A 15 -7.712 -9.745 2.831 1.00 0.00 O ATOM 223 CB HIS A 15 -5.423 -8.668 4.893 1.00 0.00 C ATOM 224 CG HIS A 15 -6.093 -9.827 5.577 1.00 0.00 C ATOM 225 ND1 HIS A 15 -7.448 -9.831 5.869 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.609 -11.028 6.033 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.730 -10.999 6.474 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.644 -11.767 6.599 1.00 0.00 N ATOM 0 H HIS A 15 -4.573 -6.932 3.303 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.200 -9.758 3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.364 -8.644 5.149 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.856 -7.729 5.238 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.581 -11.351 5.963 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.714 -11.281 6.817 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.586 -12.695 7.019 1.00 0.00 H new ATOM 236 N ASP A 16 -7.643 -7.570 2.992 1.00 0.00 N ATOM 237 CA ASP A 16 -9.097 -7.488 2.698 1.00 0.00 C ATOM 238 C ASP A 16 -9.381 -7.706 1.207 1.00 0.00 C ATOM 239 O ASP A 16 -10.373 -8.307 0.845 1.00 0.00 O ATOM 240 CB ASP A 16 -9.627 -6.119 3.124 1.00 0.00 C ATOM 241 CG ASP A 16 -11.149 -6.093 2.975 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.780 -7.051 3.391 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.657 -5.118 2.447 1.00 0.00 O ATOM 0 H ASP A 16 -7.173 -6.678 3.147 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.601 -8.276 3.257 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.349 -5.915 4.158 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.178 -5.337 2.512 1.00 0.00 H new ATOM 248 N LEU A 17 -8.547 -7.211 0.334 1.00 0.00 N ATOM 249 CA LEU A 17 -8.826 -7.392 -1.125 1.00 0.00 C ATOM 250 C LEU A 17 -8.647 -8.859 -1.539 1.00 0.00 C ATOM 251 O LEU A 17 -9.279 -9.316 -2.470 1.00 0.00 O ATOM 252 CB LEU A 17 -7.892 -6.513 -1.978 1.00 0.00 C ATOM 253 CG LEU A 17 -8.285 -5.030 -1.869 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.259 -4.190 -2.640 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.690 -4.795 -2.466 1.00 0.00 C ATOM 0 H LEU A 17 -7.696 -6.696 0.559 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.860 -7.092 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.861 -6.645 -1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.938 -6.830 -3.020 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.301 -4.741 -0.818 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.526 -3.136 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.268 -4.342 -2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.252 -4.494 -3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.950 -3.740 -2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.692 -5.084 -3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.421 -5.395 -1.923 1.00 0.00 H new ATOM 267 N MET A 18 -7.788 -9.602 -0.878 1.00 0.00 N ATOM 268 CA MET A 18 -7.576 -11.036 -1.270 1.00 0.00 C ATOM 269 C MET A 18 -8.310 -11.970 -0.304 1.00 0.00 C ATOM 270 O MET A 18 -8.268 -13.176 -0.452 1.00 0.00 O ATOM 271 CB MET A 18 -6.072 -11.339 -1.259 1.00 0.00 C ATOM 272 CG MET A 18 -5.829 -12.843 -1.436 1.00 0.00 C ATOM 273 SD MET A 18 -4.160 -13.107 -2.087 1.00 0.00 S ATOM 274 CE MET A 18 -4.573 -12.946 -3.841 1.00 0.00 C ATOM 0 H MET A 18 -7.227 -9.281 -0.089 1.00 0.00 H new ATOM 0 HA MET A 18 -7.976 -11.200 -2.270 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.577 -10.788 -2.059 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.633 -11.001 -0.320 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.945 -13.357 -0.482 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.568 -13.265 -2.117 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.672 -13.076 -4.440 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.304 -13.707 -4.114 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.993 -11.957 -4.027 1.00 0.00 H new ATOM 284 N THR A 19 -8.990 -11.434 0.675 1.00 0.00 N ATOM 285 CA THR A 19 -9.731 -12.307 1.638 1.00 0.00 C ATOM 286 C THR A 19 -11.202 -12.408 1.214 1.00 0.00 C ATOM 287 O THR A 19 -11.890 -13.347 1.561 1.00 0.00 O ATOM 288 CB THR A 19 -9.636 -11.707 3.047 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.317 -11.886 3.544 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.622 -12.410 3.979 1.00 0.00 C ATOM 0 H THR A 19 -9.066 -10.432 0.851 1.00 0.00 H new ATOM 0 HA THR A 19 -9.290 -13.304 1.640 1.00 0.00 H new ATOM 0 HB THR A 19 -9.876 -10.645 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.723 -11.217 3.143 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.549 -11.979 4.978 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.636 -12.280 3.601 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.385 -13.473 4.024 1.00 0.00 H new ATOM 298 N GLY A 20 -11.694 -11.454 0.470 1.00 0.00 N ATOM 299 CA GLY A 20 -13.120 -11.519 0.038 1.00 0.00 C ATOM 300 C GLY A 20 -13.567 -10.160 -0.505 1.00 0.00 C ATOM 301 O GLY A 20 -13.776 -9.997 -1.691 1.00 0.00 O ATOM 0 H GLY A 20 -11.175 -10.638 0.145 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.241 -12.284 -0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.750 -11.809 0.879 1.00 0.00 H new ATOM 305 N LYS A 21 -13.724 -9.185 0.352 1.00 0.00 N ATOM 306 CA LYS A 21 -14.167 -7.837 -0.117 1.00 0.00 C ATOM 307 C LYS A 21 -13.369 -7.436 -1.360 1.00 0.00 C ATOM 308 O LYS A 21 -12.158 -7.522 -1.387 1.00 0.00 O ATOM 309 CB LYS A 21 -13.940 -6.807 0.992 1.00 0.00 C ATOM 310 CG LYS A 21 -14.489 -7.348 2.317 1.00 0.00 C ATOM 311 CD LYS A 21 -14.657 -6.199 3.313 1.00 0.00 C ATOM 312 CE LYS A 21 -15.148 -6.752 4.653 1.00 0.00 C ATOM 313 NZ LYS A 21 -14.114 -7.661 5.224 1.00 0.00 N ATOM 0 H LYS A 21 -13.565 -9.263 1.356 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.228 -7.873 -0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.876 -6.591 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.434 -5.869 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.447 -7.841 2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.811 -8.098 2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.709 -5.679 3.448 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.368 -5.469 2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.350 -5.934 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.085 -7.291 4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.976 -7.441 6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.427 -8.648 5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.217 -7.529 4.715 1.00 0.00 H new ATOM 327 N ARG A 22 -14.043 -7.008 -2.395 1.00 0.00 N ATOM 328 CA ARG A 22 -13.334 -6.610 -3.648 1.00 0.00 C ATOM 329 C ARG A 22 -13.033 -5.108 -3.627 1.00 0.00 C ATOM 330 O ARG A 22 -12.246 -4.619 -4.414 1.00 0.00 O ATOM 331 CB ARG A 22 -14.225 -6.931 -4.851 1.00 0.00 C ATOM 332 CG ARG A 22 -14.871 -8.303 -4.656 1.00 0.00 C ATOM 333 CD ARG A 22 -15.604 -8.710 -5.935 1.00 0.00 C ATOM 334 NE ARG A 22 -16.397 -9.946 -5.683 1.00 0.00 N ATOM 335 CZ ARG A 22 -17.327 -10.307 -6.524 1.00 0.00 C ATOM 336 NH1 ARG A 22 -17.562 -9.585 -7.586 1.00 0.00 N ATOM 337 NH2 ARG A 22 -18.022 -11.389 -6.304 1.00 0.00 N ATOM 0 H ARG A 22 -15.058 -6.916 -2.427 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.396 -7.160 -3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.995 -6.167 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.634 -6.922 -5.767 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.110 -9.043 -4.410 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.568 -8.272 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.261 -7.904 -6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.887 -8.883 -6.738 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.213 -10.510 -4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.019 -8.739 -7.758 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.289 -9.867 -8.244 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.838 -11.953 -5.474 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.749 -11.671 -6.962 1.00 0.00 H new ATOM 351 N VAL A 23 -13.667 -4.371 -2.743 1.00 0.00 N ATOM 352 CA VAL A 23 -13.440 -2.885 -2.675 1.00 0.00 C ATOM 353 C VAL A 23 -12.708 -2.510 -1.377 1.00 0.00 C ATOM 354 O VAL A 23 -12.916 -3.102 -0.336 1.00 0.00 O ATOM 355 CB VAL A 23 -14.805 -2.162 -2.750 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.491 -2.131 -1.375 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.600 -0.723 -3.235 1.00 0.00 C ATOM 0 H VAL A 23 -14.335 -4.734 -2.063 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.817 -2.576 -3.515 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.439 -2.709 -3.447 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.449 -1.617 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.656 -3.151 -1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.856 -1.603 -0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.563 -0.216 -3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.948 -0.194 -2.540 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.142 -0.734 -4.224 1.00 0.00 H new ATOM 367 N ALA A 24 -11.859 -1.516 -1.441 1.00 0.00 N ATOM 368 CA ALA A 24 -11.108 -1.068 -0.229 1.00 0.00 C ATOM 369 C ALA A 24 -10.780 0.421 -0.376 1.00 0.00 C ATOM 370 O ALA A 24 -10.312 0.860 -1.408 1.00 0.00 O ATOM 371 CB ALA A 24 -9.807 -1.866 -0.096 1.00 0.00 C ATOM 0 H ALA A 24 -11.652 -0.990 -2.290 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.716 -1.232 0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.265 -1.534 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.039 -2.927 -0.003 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.190 -1.706 -0.980 1.00 0.00 H new ATOM 377 N THR A 25 -11.032 1.203 0.645 1.00 0.00 N ATOM 378 CA THR A 25 -10.749 2.675 0.572 1.00 0.00 C ATOM 379 C THR A 25 -9.531 3.013 1.442 1.00 0.00 C ATOM 380 O THR A 25 -9.217 2.313 2.384 1.00 0.00 O ATOM 381 CB THR A 25 -11.967 3.442 1.100 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.437 2.817 2.287 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.078 3.440 0.048 1.00 0.00 C ATOM 0 H THR A 25 -11.424 0.885 1.532 1.00 0.00 H new ATOM 0 HA THR A 25 -10.545 2.955 -0.461 1.00 0.00 H new ATOM 0 HB THR A 25 -11.680 4.471 1.315 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.215 3.306 2.628 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.941 3.986 0.429 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.718 3.919 -0.862 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.368 2.413 -0.173 1.00 0.00 H new ATOM 391 N VAL A 26 -8.855 4.097 1.144 1.00 0.00 N ATOM 392 CA VAL A 26 -7.668 4.507 1.963 1.00 0.00 C ATOM 393 C VAL A 26 -7.691 6.025 2.138 1.00 0.00 C ATOM 394 O VAL A 26 -7.914 6.765 1.200 1.00 0.00 O ATOM 395 CB VAL A 26 -6.367 4.092 1.256 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.206 4.130 2.254 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.518 2.673 0.704 1.00 0.00 C ATOM 0 H VAL A 26 -9.075 4.718 0.366 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.711 4.016 2.935 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.163 4.782 0.437 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.285 3.836 1.752 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.098 5.141 2.648 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.408 3.441 3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.596 2.378 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.722 1.984 1.523 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.343 2.645 -0.008 1.00 0.00 H new ATOM 529 N GLU A 34 -10.237 4.329 -4.468 1.00 0.00 N ATOM 530 CA GLU A 34 -10.721 2.912 -4.468 1.00 0.00 C ATOM 531 C GLU A 34 -9.751 2.002 -5.238 1.00 0.00 C ATOM 532 O GLU A 34 -9.050 2.427 -6.135 1.00 0.00 O ATOM 533 CB GLU A 34 -12.103 2.855 -5.134 1.00 0.00 C ATOM 534 CG GLU A 34 -12.926 4.085 -4.729 1.00 0.00 C ATOM 535 CD GLU A 34 -12.479 5.300 -5.547 1.00 0.00 C ATOM 536 OE1 GLU A 34 -12.575 5.239 -6.762 1.00 0.00 O ATOM 537 OE2 GLU A 34 -12.049 6.269 -4.944 1.00 0.00 O ATOM 0 HA GLU A 34 -10.781 2.562 -3.437 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -11.993 2.820 -6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.623 1.944 -4.837 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.987 3.895 -4.893 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.799 4.285 -3.665 1.00 0.00 H new ATOM 544 N PHE A 35 -9.735 0.742 -4.889 1.00 0.00 N ATOM 545 CA PHE A 35 -8.851 -0.250 -5.574 1.00 0.00 C ATOM 546 C PHE A 35 -9.631 -1.558 -5.716 1.00 0.00 C ATOM 547 O PHE A 35 -10.292 -1.991 -4.794 1.00 0.00 O ATOM 548 CB PHE A 35 -7.604 -0.495 -4.720 1.00 0.00 C ATOM 549 CG PHE A 35 -6.594 0.615 -4.929 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.000 0.790 -6.184 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.236 1.455 -3.866 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.051 1.799 -6.378 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.287 2.466 -4.060 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.693 2.637 -5.316 1.00 0.00 C ATOM 0 H PHE A 35 -10.309 0.350 -4.143 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.547 0.123 -6.552 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.881 -0.549 -3.667 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.159 -1.455 -4.982 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.275 0.144 -7.005 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.693 1.322 -2.896 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.594 1.931 -7.348 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.013 3.114 -3.241 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.959 3.415 -5.465 1.00 0.00 H new ATOM 564 N THR A 36 -9.560 -2.189 -6.862 1.00 0.00 N ATOM 565 CA THR A 36 -10.297 -3.476 -7.073 1.00 0.00 C ATOM 566 C THR A 36 -9.294 -4.592 -7.353 1.00 0.00 C ATOM 567 O THR A 36 -8.210 -4.357 -7.846 1.00 0.00 O ATOM 568 CB THR A 36 -11.239 -3.327 -8.272 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.557 -2.665 -9.328 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.463 -2.510 -7.860 1.00 0.00 C ATOM 0 H THR A 36 -9.020 -1.867 -7.665 1.00 0.00 H new ATOM 0 HA THR A 36 -10.874 -3.719 -6.181 1.00 0.00 H new ATOM 0 HB THR A 36 -11.560 -4.313 -8.609 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.158 -2.570 -10.097 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.133 -2.404 -8.713 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.985 -3.019 -7.050 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.145 -1.523 -7.523 1.00 0.00 H new ATOM 578 N ALA A 37 -9.647 -5.805 -7.036 1.00 0.00 N ATOM 579 CA ALA A 37 -8.711 -6.939 -7.278 1.00 0.00 C ATOM 580 C ALA A 37 -8.096 -6.842 -8.682 1.00 0.00 C ATOM 581 O ALA A 37 -7.086 -7.457 -8.962 1.00 0.00 O ATOM 582 CB ALA A 37 -9.472 -8.260 -7.151 1.00 0.00 C ATOM 0 H ALA A 37 -10.542 -6.061 -6.620 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.910 -6.896 -6.540 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.790 -9.091 -7.328 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.893 -8.343 -6.149 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.276 -8.289 -7.886 1.00 0.00 H new ATOM 588 N THR A 38 -8.691 -6.093 -9.574 1.00 0.00 N ATOM 589 CA THR A 38 -8.127 -5.991 -10.947 1.00 0.00 C ATOM 590 C THR A 38 -6.806 -5.215 -10.924 1.00 0.00 C ATOM 591 O THR A 38 -5.985 -5.371 -11.806 1.00 0.00 O ATOM 592 CB THR A 38 -9.127 -5.267 -11.853 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.431 -5.777 -11.615 1.00 0.00 O ATOM 594 CG2 THR A 38 -8.748 -5.491 -13.317 1.00 0.00 C ATOM 0 H THR A 38 -9.539 -5.551 -9.409 1.00 0.00 H new ATOM 0 HA THR A 38 -7.940 -6.995 -11.329 1.00 0.00 H new ATOM 0 HB THR A 38 -9.108 -4.199 -11.636 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.074 -5.314 -12.192 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.461 -4.975 -13.960 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.747 -5.100 -13.498 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.766 -6.558 -13.538 1.00 0.00 H new ATOM 602 N SER A 39 -6.590 -4.377 -9.931 1.00 0.00 N ATOM 603 CA SER A 39 -5.313 -3.590 -9.869 1.00 0.00 C ATOM 604 C SER A 39 -4.452 -4.076 -8.696 1.00 0.00 C ATOM 605 O SER A 39 -3.525 -3.412 -8.280 1.00 0.00 O ATOM 606 CB SER A 39 -5.642 -2.109 -9.686 1.00 0.00 C ATOM 607 OG SER A 39 -6.333 -1.928 -8.457 1.00 0.00 O ATOM 0 H SER A 39 -7.241 -4.206 -9.165 1.00 0.00 H new ATOM 0 HA SER A 39 -4.758 -3.731 -10.796 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.726 -1.518 -9.692 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.254 -1.756 -10.516 1.00 0.00 H new ATOM 0 HG SER A 39 -6.940 -1.162 -8.532 1.00 0.00 H new ATOM 613 N VAL A 40 -4.745 -5.231 -8.164 1.00 0.00 N ATOM 614 CA VAL A 40 -3.936 -5.758 -7.024 1.00 0.00 C ATOM 615 C VAL A 40 -2.442 -5.693 -7.386 1.00 0.00 C ATOM 616 O VAL A 40 -1.576 -5.843 -6.540 1.00 0.00 O ATOM 617 CB VAL A 40 -4.375 -7.211 -6.728 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.029 -8.129 -7.905 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.682 -7.738 -5.465 1.00 0.00 C ATOM 0 H VAL A 40 -5.509 -5.834 -8.468 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.097 -5.155 -6.130 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.454 -7.208 -6.575 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.346 -9.147 -7.678 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.542 -7.781 -8.801 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.952 -8.113 -8.074 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.004 -8.762 -5.274 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.602 -7.718 -5.608 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.947 -7.109 -4.615 1.00 0.00 H new ATOM 629 N SER A 41 -2.129 -5.457 -8.637 1.00 0.00 N ATOM 630 CA SER A 41 -0.697 -5.386 -9.051 1.00 0.00 C ATOM 631 C SER A 41 -0.137 -3.980 -8.816 1.00 0.00 C ATOM 632 O SER A 41 0.889 -3.812 -8.183 1.00 0.00 O ATOM 633 CB SER A 41 -0.585 -5.729 -10.537 1.00 0.00 C ATOM 634 OG SER A 41 -1.301 -4.763 -11.297 1.00 0.00 O ATOM 0 H SER A 41 -2.804 -5.311 -9.387 1.00 0.00 H new ATOM 0 HA SER A 41 -0.124 -6.097 -8.456 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.462 -5.745 -10.841 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.986 -6.725 -10.723 1.00 0.00 H new ATOM 0 HG SER A 41 -1.230 -4.979 -12.250 1.00 0.00 H new ATOM 640 N ASP A 42 -0.786 -2.965 -9.322 1.00 0.00 N ATOM 641 CA ASP A 42 -0.253 -1.589 -9.119 1.00 0.00 C ATOM 642 C ASP A 42 -0.196 -1.281 -7.622 1.00 0.00 C ATOM 643 O ASP A 42 0.583 -0.457 -7.184 1.00 0.00 O ATOM 644 CB ASP A 42 -1.130 -0.560 -9.845 1.00 0.00 C ATOM 645 CG ASP A 42 -2.466 -0.385 -9.119 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.762 -1.192 -8.256 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.172 0.556 -9.440 1.00 0.00 O ATOM 0 H ASP A 42 -1.650 -3.028 -9.860 1.00 0.00 H new ATOM 0 HA ASP A 42 0.753 -1.531 -9.535 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.610 0.397 -9.898 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.307 -0.884 -10.871 1.00 0.00 H new ATOM 652 N LEU A 43 -0.992 -1.944 -6.823 1.00 0.00 N ATOM 653 CA LEU A 43 -0.934 -1.679 -5.362 1.00 0.00 C ATOM 654 C LEU A 43 0.344 -2.318 -4.817 1.00 0.00 C ATOM 655 O LEU A 43 1.039 -1.739 -4.006 1.00 0.00 O ATOM 656 CB LEU A 43 -2.163 -2.280 -4.666 1.00 0.00 C ATOM 657 CG LEU A 43 -2.159 -1.924 -3.158 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.834 -0.565 -2.931 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.918 -3.001 -2.372 1.00 0.00 C ATOM 0 H LEU A 43 -1.670 -2.647 -7.117 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.930 -0.605 -5.174 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.073 -1.903 -5.132 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.166 -3.363 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.126 -1.873 -2.813 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.824 -0.327 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.294 0.206 -3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.864 -0.607 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.914 -2.748 -1.312 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.947 -3.054 -2.728 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.433 -3.967 -2.517 1.00 0.00 H new ATOM 671 N LYS A 44 0.670 -3.506 -5.262 1.00 0.00 N ATOM 672 CA LYS A 44 1.916 -4.157 -4.765 1.00 0.00 C ATOM 673 C LYS A 44 3.084 -3.174 -4.922 1.00 0.00 C ATOM 674 O LYS A 44 3.969 -3.110 -4.091 1.00 0.00 O ATOM 675 CB LYS A 44 2.195 -5.434 -5.584 1.00 0.00 C ATOM 676 CG LYS A 44 1.520 -6.643 -4.926 1.00 0.00 C ATOM 677 CD LYS A 44 1.785 -7.893 -5.769 1.00 0.00 C ATOM 678 CE LYS A 44 1.208 -9.122 -5.063 1.00 0.00 C ATOM 679 NZ LYS A 44 1.704 -9.167 -3.659 1.00 0.00 N ATOM 0 H LYS A 44 0.133 -4.046 -5.940 1.00 0.00 H new ATOM 0 HA LYS A 44 1.801 -4.428 -3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.824 -5.310 -6.602 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.270 -5.602 -5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.905 -6.784 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.447 -6.471 -4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.333 -7.782 -6.754 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.857 -8.019 -5.923 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.119 -9.083 -5.074 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.500 -10.029 -5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.654 -10.143 -3.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.690 -8.837 -3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.115 -8.552 -3.063 1.00 0.00 H new ATOM 693 N LYS A 45 3.095 -2.410 -5.981 1.00 0.00 N ATOM 694 CA LYS A 45 4.204 -1.440 -6.189 1.00 0.00 C ATOM 695 C LYS A 45 4.095 -0.300 -5.170 1.00 0.00 C ATOM 696 O LYS A 45 5.066 0.089 -4.555 1.00 0.00 O ATOM 697 CB LYS A 45 4.108 -0.870 -7.604 1.00 0.00 C ATOM 698 CG LYS A 45 5.424 -0.179 -7.958 1.00 0.00 C ATOM 699 CD LYS A 45 5.310 0.524 -9.321 1.00 0.00 C ATOM 700 CE LYS A 45 5.544 -0.481 -10.455 1.00 0.00 C ATOM 701 NZ LYS A 45 6.887 -1.108 -10.295 1.00 0.00 N ATOM 0 H LYS A 45 2.382 -2.417 -6.711 1.00 0.00 H new ATOM 0 HA LYS A 45 5.161 -1.946 -6.057 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.899 -1.668 -8.317 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.283 -0.161 -7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.679 0.548 -7.187 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.231 -0.911 -7.986 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.324 0.977 -9.424 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.039 1.331 -9.384 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.769 -1.248 -10.441 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.478 0.022 -11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.287 -1.317 -11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.517 -0.454 -9.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.796 -1.991 -9.753 1.00 0.00 H new ATOM 715 N TYR A 46 2.919 0.233 -4.988 1.00 0.00 N ATOM 716 CA TYR A 46 2.737 1.347 -4.011 1.00 0.00 C ATOM 717 C TYR A 46 3.302 0.926 -2.651 1.00 0.00 C ATOM 718 O TYR A 46 3.758 1.744 -1.874 1.00 0.00 O ATOM 719 CB TYR A 46 1.238 1.643 -3.894 1.00 0.00 C ATOM 720 CG TYR A 46 0.967 2.790 -2.936 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.515 4.058 -3.178 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.143 2.590 -1.816 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.246 5.117 -2.301 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.127 3.651 -0.942 1.00 0.00 C ATOM 725 CZ TYR A 46 0.426 4.913 -1.184 1.00 0.00 C ATOM 726 OH TYR A 46 0.161 5.959 -0.324 1.00 0.00 O ATOM 0 H TYR A 46 2.071 -0.055 -5.476 1.00 0.00 H new ATOM 0 HA TYR A 46 3.263 2.241 -4.346 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.837 1.888 -4.878 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.716 0.750 -3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.145 4.218 -4.041 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.283 1.616 -1.628 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.672 6.092 -2.487 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.762 3.495 -0.082 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.425 5.649 0.398 1.00 0.00 H new ATOM 736 N ILE A 47 3.287 -0.348 -2.362 1.00 0.00 N ATOM 737 CA ILE A 47 3.832 -0.824 -1.057 1.00 0.00 C ATOM 738 C ILE A 47 5.360 -0.885 -1.144 1.00 0.00 C ATOM 739 O ILE A 47 6.058 -0.646 -0.178 1.00 0.00 O ATOM 740 CB ILE A 47 3.266 -2.215 -0.739 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.768 -2.097 -0.437 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.982 -2.797 0.484 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.145 -3.493 -0.379 1.00 0.00 C ATOM 0 H ILE A 47 2.921 -1.079 -2.972 1.00 0.00 H new ATOM 0 HA ILE A 47 3.543 -0.136 -0.262 1.00 0.00 H new ATOM 0 HB ILE A 47 3.420 -2.871 -1.596 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.617 -1.581 0.511 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.277 -1.500 -1.206 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.578 -3.784 0.707 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.049 -2.880 0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.830 -2.141 1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.080 -3.407 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.283 -3.993 -1.338 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.628 -4.075 0.406 1.00 0.00 H new ATOM 755 N ALA A 48 5.883 -1.200 -2.297 1.00 0.00 N ATOM 756 CA ALA A 48 7.363 -1.275 -2.451 1.00 0.00 C ATOM 757 C ALA A 48 7.958 0.137 -2.479 1.00 0.00 C ATOM 758 O ALA A 48 9.033 0.380 -1.964 1.00 0.00 O ATOM 759 CB ALA A 48 7.700 -1.992 -3.761 1.00 0.00 C ATOM 0 H ALA A 48 5.348 -1.409 -3.140 1.00 0.00 H new ATOM 0 HA ALA A 48 7.784 -1.825 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.782 -2.049 -3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.284 -2.999 -3.742 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.274 -1.439 -4.598 1.00 0.00 H new ATOM 765 N GLU A 49 7.275 1.068 -3.088 1.00 0.00 N ATOM 766 CA GLU A 49 7.810 2.458 -3.165 1.00 0.00 C ATOM 767 C GLU A 49 7.817 3.103 -1.776 1.00 0.00 C ATOM 768 O GLU A 49 8.689 3.889 -1.460 1.00 0.00 O ATOM 769 CB GLU A 49 6.944 3.289 -4.116 1.00 0.00 C ATOM 770 CG GLU A 49 7.600 4.653 -4.342 1.00 0.00 C ATOM 771 CD GLU A 49 6.777 5.453 -5.353 1.00 0.00 C ATOM 772 OE1 GLU A 49 5.586 5.601 -5.134 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.352 5.904 -6.330 1.00 0.00 O ATOM 0 H GLU A 49 6.370 0.926 -3.536 1.00 0.00 H new ATOM 0 HA GLU A 49 8.833 2.423 -3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.826 2.768 -5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.946 3.418 -3.697 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.667 5.197 -3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.618 4.523 -4.708 1.00 0.00 H new ATOM 780 N LEU A 50 6.865 2.789 -0.937 1.00 0.00 N ATOM 781 CA LEU A 50 6.866 3.415 0.426 1.00 0.00 C ATOM 782 C LEU A 50 8.000 2.810 1.258 1.00 0.00 C ATOM 783 O LEU A 50 8.584 3.476 2.089 1.00 0.00 O ATOM 784 CB LEU A 50 5.519 3.211 1.156 1.00 0.00 C ATOM 785 CG LEU A 50 4.443 4.163 0.590 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.076 3.841 1.236 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.823 5.638 0.876 1.00 0.00 C ATOM 0 H LEU A 50 6.101 2.141 -1.126 1.00 0.00 H new ATOM 0 HA LEU A 50 7.015 4.488 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.192 2.177 1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.647 3.392 2.223 1.00 0.00 H new ATOM 0 HG LEU A 50 4.379 4.022 -0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.317 4.513 0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.802 2.810 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.144 3.972 2.316 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.055 6.297 0.471 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.902 5.791 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.780 5.865 0.406 1.00 0.00 H new ATOM 799 N GLU A 51 8.330 1.564 1.046 1.00 0.00 N ATOM 800 CA GLU A 51 9.438 0.960 1.839 1.00 0.00 C ATOM 801 C GLU A 51 10.759 1.643 1.463 1.00 0.00 C ATOM 802 O GLU A 51 11.664 1.743 2.268 1.00 0.00 O ATOM 803 CB GLU A 51 9.532 -0.550 1.567 1.00 0.00 C ATOM 804 CG GLU A 51 8.421 -1.283 2.321 1.00 0.00 C ATOM 805 CD GLU A 51 8.706 -1.243 3.824 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.816 -1.579 4.206 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.810 -0.879 4.568 1.00 0.00 O ATOM 0 H GLU A 51 7.886 0.945 0.367 1.00 0.00 H new ATOM 0 HA GLU A 51 9.239 1.107 2.901 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.446 -0.742 0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.506 -0.925 1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.458 -0.818 2.111 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.357 -2.316 1.980 1.00 0.00 H new ATOM 814 N VAL A 52 10.879 2.120 0.248 1.00 0.00 N ATOM 815 CA VAL A 52 12.143 2.799 -0.165 1.00 0.00 C ATOM 816 C VAL A 52 12.123 4.258 0.307 1.00 0.00 C ATOM 817 O VAL A 52 13.152 4.896 0.413 1.00 0.00 O ATOM 818 CB VAL A 52 12.276 2.760 -1.692 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.481 3.598 -2.126 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.474 1.314 -2.156 1.00 0.00 C ATOM 0 H VAL A 52 10.158 2.068 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 52 12.990 2.282 0.286 1.00 0.00 H new ATOM 0 HB VAL A 52 11.369 3.166 -2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.573 3.568 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.343 4.629 -1.802 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.387 3.194 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.568 1.290 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.379 0.908 -1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.616 0.714 -1.853 1.00 0.00 H new ATOM 830 N GLN A 53 10.963 4.795 0.584 1.00 0.00 N ATOM 831 CA GLN A 53 10.881 6.215 1.042 1.00 0.00 C ATOM 832 C GLN A 53 10.929 6.255 2.569 1.00 0.00 C ATOM 833 O GLN A 53 11.019 7.307 3.169 1.00 0.00 O ATOM 834 CB GLN A 53 9.570 6.840 0.551 1.00 0.00 C ATOM 835 CG GLN A 53 9.625 7.012 -0.968 1.00 0.00 C ATOM 836 CD GLN A 53 8.321 7.644 -1.459 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.382 6.949 -1.790 1.00 0.00 O ATOM 838 NE2 GLN A 53 8.224 8.944 -1.521 1.00 0.00 N ATOM 0 H GLN A 53 10.068 4.311 0.513 1.00 0.00 H new ATOM 0 HA GLN A 53 11.721 6.779 0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.727 6.206 0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.412 7.806 1.032 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.472 7.641 -1.243 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.776 6.045 -1.449 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.013 9.528 -1.243 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.360 9.376 -1.847 1.00 0.00 H new ATOM 847 N THR A 54 10.863 5.107 3.198 1.00 0.00 N ATOM 848 CA THR A 54 10.895 5.038 4.692 1.00 0.00 C ATOM 849 C THR A 54 12.081 4.159 5.115 1.00 0.00 C ATOM 850 O THR A 54 12.510 4.181 6.252 1.00 0.00 O ATOM 851 CB THR A 54 9.540 4.463 5.174 1.00 0.00 C ATOM 852 OG1 THR A 54 8.803 5.495 5.811 1.00 0.00 O ATOM 853 CG2 THR A 54 9.717 3.299 6.161 1.00 0.00 C ATOM 0 H THR A 54 10.787 4.203 2.733 1.00 0.00 H new ATOM 0 HA THR A 54 11.031 6.021 5.143 1.00 0.00 H new ATOM 0 HB THR A 54 9.013 4.081 4.300 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.942 5.141 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.738 2.931 6.469 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.272 2.494 5.679 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.267 3.645 7.037 1.00 0.00 H new