USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 43 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Set 1.2: A 49 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 14 GLN : amide:sc=0.000793 K(o=0.00079,f=-1.8) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 166:sc= -1.42! (180deg=-1.91!) USER MOD Single : A 32 LYS NZ :NH3+ -120:sc= -1.72! (180deg=-5.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 64:sc= -2.66 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.875 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.245 -5.345 -4.230 1.00 0.00 N ATOM 105 CA LEU A 10 -0.077 -4.633 -3.725 1.00 0.00 C ATOM 106 C LEU A 10 1.179 -5.033 -4.492 1.00 0.00 C ATOM 107 O LEU A 10 2.219 -5.315 -3.896 1.00 0.00 O ATOM 108 CB LEU A 10 0.111 -4.915 -2.233 1.00 0.00 C ATOM 109 CG LEU A 10 -0.687 -4.029 -1.276 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.176 -4.308 -1.407 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.227 -4.243 0.158 1.00 0.00 C ATOM 0 HA LEU A 10 -0.243 -3.565 -3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.158 -5.954 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.170 -4.811 -1.995 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.508 -2.987 -1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.728 -3.668 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.496 -4.103 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.373 -5.353 -1.168 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.806 -3.604 0.825 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.375 -5.287 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.830 -3.992 0.242 1.00 0.00 H new ATOM 123 N TRP A 11 1.075 -5.053 -5.816 1.00 0.00 N ATOM 124 CA TRP A 11 2.204 -5.416 -6.665 1.00 0.00 C ATOM 125 C TRP A 11 3.051 -4.193 -6.998 1.00 0.00 C ATOM 126 O TRP A 11 2.570 -3.062 -6.946 1.00 0.00 O ATOM 127 CB TRP A 11 1.708 -6.074 -7.954 1.00 0.00 C ATOM 128 CG TRP A 11 0.879 -5.162 -8.806 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.244 -3.941 -9.295 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.456 -5.398 -9.266 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.217 -3.403 -10.032 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.837 -4.278 -10.031 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.366 -6.447 -9.109 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.088 -4.179 -10.634 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.607 -6.347 -9.708 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.959 -5.221 -10.463 1.00 0.00 C ATOM 0 H TRP A 11 0.221 -4.822 -6.324 1.00 0.00 H new ATOM 0 HA TRP A 11 2.824 -6.126 -6.118 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.566 -6.418 -8.531 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.120 -6.956 -7.700 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.200 -3.467 -9.127 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.236 -2.499 -10.503 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.104 -7.320 -8.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.361 -3.311 -11.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.318 -7.151 -9.592 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.937 -5.174 -10.919 1.00 0.00 H new ATOM 147 N GLU A 12 4.314 -4.428 -7.339 1.00 0.00 N ATOM 148 CA GLU A 12 5.227 -3.343 -7.680 1.00 0.00 C ATOM 149 C GLU A 12 4.645 -2.470 -8.788 1.00 0.00 C ATOM 150 O GLU A 12 4.356 -2.949 -9.884 1.00 0.00 O ATOM 151 CB GLU A 12 6.582 -3.905 -8.117 1.00 0.00 C ATOM 152 CG GLU A 12 7.262 -4.749 -7.052 1.00 0.00 C ATOM 153 CD GLU A 12 6.876 -6.213 -7.133 1.00 0.00 C ATOM 154 OE1 GLU A 12 5.914 -6.533 -7.862 1.00 0.00 O ATOM 155 OE2 GLU A 12 7.536 -7.038 -6.467 1.00 0.00 O ATOM 0 H GLU A 12 4.728 -5.359 -7.387 1.00 0.00 H new ATOM 0 HA GLU A 12 5.367 -2.727 -6.791 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.443 -4.509 -9.014 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.239 -3.078 -8.388 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.343 -4.656 -7.156 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.002 -4.363 -6.067 1.00 0.00 H new ATOM 162 N GLY A 13 4.475 -1.184 -8.493 1.00 0.00 N ATOM 163 CA GLY A 13 3.928 -0.264 -9.473 1.00 0.00 C ATOM 164 C GLY A 13 2.415 -0.197 -9.423 1.00 0.00 C ATOM 165 O GLY A 13 1.750 -0.278 -10.456 1.00 0.00 O ATOM 0 H GLY A 13 4.706 -0.764 -7.593 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.339 0.731 -9.302 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.242 -0.571 -10.470 1.00 0.00 H new ATOM 169 N GLN A 14 1.870 -0.050 -8.220 1.00 0.00 N ATOM 170 CA GLN A 14 0.424 0.025 -8.041 1.00 0.00 C ATOM 171 C GLN A 14 0.051 1.169 -7.104 1.00 0.00 C ATOM 172 O GLN A 14 0.577 1.275 -5.996 1.00 0.00 O ATOM 173 CB GLN A 14 -0.112 -1.297 -7.489 1.00 0.00 C ATOM 174 CG GLN A 14 -1.448 -1.162 -6.776 1.00 0.00 C ATOM 175 CD GLN A 14 -2.167 -2.488 -6.628 1.00 0.00 C ATOM 176 OE1 GLN A 14 -1.640 -3.538 -6.997 1.00 0.00 O ATOM 177 NE2 GLN A 14 -3.378 -2.447 -6.085 1.00 0.00 N ATOM 0 H GLN A 14 2.407 0.020 -7.355 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.028 0.214 -9.015 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.217 -2.007 -8.309 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.619 -1.715 -6.797 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.287 -0.728 -5.789 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.082 -0.469 -7.329 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.776 -1.554 -5.793 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.910 -3.308 -5.959 1.00 0.00 H new ATOM 186 N ASP A 15 -0.860 2.024 -7.557 1.00 0.00 N ATOM 187 CA ASP A 15 -1.304 3.161 -6.759 1.00 0.00 C ATOM 188 C ASP A 15 -2.108 2.695 -5.549 1.00 0.00 C ATOM 189 O ASP A 15 -3.191 2.126 -5.692 1.00 0.00 O ATOM 190 CB ASP A 15 -2.147 4.111 -7.612 1.00 0.00 C ATOM 191 CG ASP A 15 -3.494 3.519 -7.978 1.00 0.00 C ATOM 192 OD1 ASP A 15 -3.533 2.636 -8.860 1.00 0.00 O ATOM 193 OD2 ASP A 15 -4.509 3.940 -7.384 1.00 0.00 O ATOM 0 H ASP A 15 -1.305 1.951 -8.472 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.421 3.691 -6.403 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.299 5.044 -7.069 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.602 4.357 -8.523 1.00 0.00 H new ATOM 198 N VAL A 16 -1.570 2.938 -4.358 1.00 0.00 N ATOM 199 CA VAL A 16 -2.237 2.543 -3.123 1.00 0.00 C ATOM 200 C VAL A 16 -2.345 3.718 -2.158 1.00 0.00 C ATOM 201 O VAL A 16 -1.670 4.735 -2.321 1.00 0.00 O ATOM 202 CB VAL A 16 -1.492 1.388 -2.428 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.245 0.248 -3.404 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.184 1.882 -1.829 1.00 0.00 C ATOM 0 H VAL A 16 -0.674 3.406 -4.222 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.238 2.208 -3.396 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.116 1.011 -1.618 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.718 -0.559 -2.895 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.199 -0.122 -3.780 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.641 0.607 -4.237 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.329 1.053 -1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.448 2.286 -2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.391 2.661 -1.096 1.00 0.00 H new ATOM 214 N LEU A 17 -3.199 3.571 -1.150 1.00 0.00 N ATOM 215 CA LEU A 17 -3.396 4.621 -0.156 1.00 0.00 C ATOM 216 C LEU A 17 -2.838 4.198 1.200 1.00 0.00 C ATOM 217 O LEU A 17 -3.366 3.292 1.844 1.00 0.00 O ATOM 218 CB LEU A 17 -4.883 4.955 -0.026 1.00 0.00 C ATOM 219 CG LEU A 17 -5.557 5.513 -1.280 1.00 0.00 C ATOM 220 CD1 LEU A 17 -7.040 5.743 -1.032 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.882 6.804 -1.719 1.00 0.00 C ATOM 0 H LEU A 17 -3.765 2.736 -1.000 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.858 5.509 -0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.413 4.052 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.003 5.679 0.780 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.453 4.781 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.503 6.140 -1.935 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.515 4.799 -0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.166 6.455 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.375 7.187 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.955 7.542 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.832 6.609 -1.939 1.00 0.00 H new ATOM 233 N ALA A 18 -1.769 4.862 1.627 1.00 0.00 N ATOM 234 CA ALA A 18 -1.143 4.558 2.907 1.00 0.00 C ATOM 235 C ALA A 18 -1.759 5.386 4.030 1.00 0.00 C ATOM 236 O ALA A 18 -1.755 6.616 3.981 1.00 0.00 O ATOM 237 CB ALA A 18 0.357 4.801 2.832 1.00 0.00 C ATOM 0 H ALA A 18 -1.319 5.614 1.105 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.319 3.505 3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.812 4.570 3.795 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.791 4.162 2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.544 5.846 2.584 1.00 0.00 H new ATOM 343 N LEU A 25 -6.015 8.738 4.807 1.00 0.00 N ATOM 344 CA LEU A 25 -5.337 7.997 3.749 1.00 0.00 C ATOM 345 C LEU A 25 -4.382 8.902 2.977 1.00 0.00 C ATOM 346 O LEU A 25 -4.720 10.039 2.644 1.00 0.00 O ATOM 347 CB LEU A 25 -6.361 7.383 2.793 1.00 0.00 C ATOM 348 CG LEU A 25 -7.109 6.154 3.310 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.052 5.615 2.245 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.127 5.078 3.750 1.00 0.00 C ATOM 0 HA LEU A 25 -4.757 7.199 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.094 8.148 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.849 7.110 1.870 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.703 6.451 4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.575 4.740 2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.777 6.384 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.480 5.334 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.677 4.211 4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.506 4.784 2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.493 5.468 4.547 1.00 0.00 H new ATOM 362 N TYR A 26 -3.190 8.390 2.693 1.00 0.00 N ATOM 363 CA TYR A 26 -2.186 9.151 1.960 1.00 0.00 C ATOM 364 C TYR A 26 -1.866 8.487 0.624 1.00 0.00 C ATOM 365 O TYR A 26 -1.954 7.266 0.488 1.00 0.00 O ATOM 366 CB TYR A 26 -0.910 9.288 2.793 1.00 0.00 C ATOM 367 CG TYR A 26 -1.057 10.217 3.977 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.115 10.077 4.868 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.138 11.233 4.206 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.253 10.924 5.950 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.267 12.083 5.287 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.327 11.925 6.156 1.00 0.00 C ATOM 373 OH TYR A 26 -1.461 12.770 7.234 1.00 0.00 O ATOM 0 H TYR A 26 -2.895 7.451 2.959 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.592 10.143 1.764 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.612 8.302 3.150 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.106 9.652 2.154 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.841 9.293 4.711 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.692 11.361 3.527 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.082 10.803 6.632 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.458 12.867 5.451 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.726 13.418 7.235 1.00 0.00 H new ATOM 383 N LEU A 27 -1.493 9.299 -0.359 1.00 0.00 N ATOM 384 CA LEU A 27 -1.158 8.791 -1.685 1.00 0.00 C ATOM 385 C LEU A 27 0.233 8.166 -1.693 1.00 0.00 C ATOM 386 O LEU A 27 1.237 8.858 -1.528 1.00 0.00 O ATOM 387 CB LEU A 27 -1.230 9.918 -2.717 1.00 0.00 C ATOM 388 CG LEU A 27 -1.611 9.504 -4.138 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.892 10.729 -4.994 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.511 8.656 -4.760 1.00 0.00 C ATOM 0 H LEU A 27 -1.415 10.311 -0.263 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.883 8.021 -1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.953 10.656 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.260 10.414 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.520 8.904 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.162 10.414 -6.002 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.715 11.296 -4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.001 11.356 -5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.800 8.370 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.415 9.230 -4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.359 7.759 -4.159 1.00 0.00 H new ATOM 402 N GLY A 28 0.285 6.852 -1.890 1.00 0.00 N ATOM 403 CA GLY A 28 1.558 6.156 -1.918 1.00 0.00 C ATOM 404 C GLY A 28 1.661 5.185 -3.077 1.00 0.00 C ATOM 405 O GLY A 28 0.662 4.604 -3.503 1.00 0.00 O ATOM 0 H GLY A 28 -0.532 6.257 -2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.366 6.885 -1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.694 5.615 -0.981 1.00 0.00 H new ATOM 409 N THR A 29 2.874 5.007 -3.593 1.00 0.00 N ATOM 410 CA THR A 29 3.104 4.102 -4.711 1.00 0.00 C ATOM 411 C THR A 29 3.888 2.871 -4.271 1.00 0.00 C ATOM 412 O THR A 29 4.915 2.985 -3.600 1.00 0.00 O ATOM 413 CB THR A 29 3.868 4.802 -5.852 1.00 0.00 C ATOM 414 OG1 THR A 29 3.054 5.829 -6.428 1.00 0.00 O ATOM 415 CG2 THR A 29 4.269 3.803 -6.927 1.00 0.00 C ATOM 0 H THR A 29 3.712 5.479 -3.253 1.00 0.00 H new ATOM 0 HA THR A 29 2.124 3.794 -5.074 1.00 0.00 H new ATOM 0 HB THR A 29 4.772 5.246 -5.436 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.547 6.270 -7.151 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.807 4.320 -7.722 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.912 3.038 -6.491 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.376 3.334 -7.339 1.00 0.00 H new ATOM 423 N ILE A 30 3.399 1.696 -4.652 1.00 0.00 N ATOM 424 CA ILE A 30 4.056 0.444 -4.296 1.00 0.00 C ATOM 425 C ILE A 30 5.439 0.350 -4.932 1.00 0.00 C ATOM 426 O ILE A 30 5.568 0.120 -6.135 1.00 0.00 O ATOM 427 CB ILE A 30 3.219 -0.773 -4.731 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.850 -0.748 -4.049 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.955 -2.065 -4.406 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.918 -0.926 -2.549 1.00 0.00 C ATOM 0 H ILE A 30 2.550 1.584 -5.207 1.00 0.00 H new ATOM 0 HA ILE A 30 4.157 0.436 -3.211 1.00 0.00 H new ATOM 0 HB ILE A 30 3.068 -0.725 -5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.359 0.199 -4.272 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.228 -1.537 -4.472 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.351 -2.917 -4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.909 -2.083 -4.933 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.133 -2.122 -3.332 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.911 -0.898 -2.133 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.379 -1.886 -2.317 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.513 -0.123 -2.114 1.00 0.00 H new ATOM 442 N LYS A 31 6.472 0.526 -4.115 1.00 0.00 N ATOM 443 CA LYS A 31 7.847 0.458 -4.595 1.00 0.00 C ATOM 444 C LYS A 31 8.434 -0.932 -4.371 1.00 0.00 C ATOM 445 O LYS A 31 9.160 -1.455 -5.216 1.00 0.00 O ATOM 446 CB LYS A 31 8.709 1.506 -3.888 1.00 0.00 C ATOM 447 CG LYS A 31 8.003 2.836 -3.683 1.00 0.00 C ATOM 448 CD LYS A 31 7.645 3.487 -5.008 1.00 0.00 C ATOM 449 CE LYS A 31 8.769 4.381 -5.511 1.00 0.00 C ATOM 450 NZ LYS A 31 10.069 3.658 -5.568 1.00 0.00 N ATOM 0 H LYS A 31 6.383 0.717 -3.117 1.00 0.00 H new ATOM 0 HA LYS A 31 7.841 0.663 -5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.019 1.115 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.616 1.671 -4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.098 2.682 -3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.645 3.505 -3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.433 2.716 -5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.735 4.075 -4.891 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.518 4.756 -6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.864 5.248 -4.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.749 4.210 -6.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.438 3.530 -4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.930 2.728 -6.012 1.00 0.00 H new ATOM 464 N LYS A 32 8.112 -1.527 -3.227 1.00 0.00 N ATOM 465 CA LYS A 32 8.604 -2.858 -2.892 1.00 0.00 C ATOM 466 C LYS A 32 7.516 -3.686 -2.216 1.00 0.00 C ATOM 467 O LYS A 32 6.621 -3.143 -1.568 1.00 0.00 O ATOM 468 CB LYS A 32 9.826 -2.757 -1.976 1.00 0.00 C ATOM 469 CG LYS A 32 10.690 -4.007 -1.974 1.00 0.00 C ATOM 470 CD LYS A 32 10.258 -4.981 -0.890 1.00 0.00 C ATOM 471 CE LYS A 32 10.914 -4.657 0.444 1.00 0.00 C ATOM 472 NZ LYS A 32 11.118 -5.877 1.272 1.00 0.00 N ATOM 0 H LYS A 32 7.512 -1.108 -2.516 1.00 0.00 H new ATOM 0 HA LYS A 32 8.892 -3.355 -3.818 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.433 -1.906 -2.286 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.491 -2.555 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.629 -4.494 -2.947 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.733 -3.730 -1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.174 -4.948 -0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.518 -5.997 -1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.874 -4.173 0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.294 -3.947 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.601 -5.778 2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.764 -6.709 0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.132 -5.997 1.469 1.00 0.00 H new ATOM 486 N VAL A 33 7.600 -5.004 -2.369 1.00 0.00 N ATOM 487 CA VAL A 33 6.624 -5.907 -1.770 1.00 0.00 C ATOM 488 C VAL A 33 7.301 -7.149 -1.201 1.00 0.00 C ATOM 489 O VAL A 33 7.827 -7.977 -1.944 1.00 0.00 O ATOM 490 CB VAL A 33 5.559 -6.340 -2.795 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.212 -6.731 -4.112 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.725 -7.487 -2.243 1.00 0.00 C ATOM 0 H VAL A 33 8.334 -5.470 -2.903 1.00 0.00 H new ATOM 0 HA VAL A 33 6.139 -5.359 -0.962 1.00 0.00 H new ATOM 0 HB VAL A 33 4.896 -5.495 -2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.444 -7.034 -4.823 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.762 -5.879 -4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.899 -7.560 -3.945 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.977 -7.781 -2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.373 -8.336 -2.025 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.227 -7.167 -1.328 1.00 0.00 H new ATOM 502 N ASP A 34 7.283 -7.272 0.121 1.00 0.00 N ATOM 503 CA ASP A 34 7.894 -8.414 0.792 1.00 0.00 C ATOM 504 C ASP A 34 6.828 -9.387 1.287 1.00 0.00 C ATOM 505 O ASP A 34 5.769 -8.975 1.760 1.00 0.00 O ATOM 506 CB ASP A 34 8.757 -7.943 1.963 1.00 0.00 C ATOM 507 CG ASP A 34 9.927 -8.870 2.229 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.842 -8.927 1.382 1.00 0.00 O ATOM 509 OD2 ASP A 34 9.927 -9.538 3.285 1.00 0.00 O ATOM 0 H ASP A 34 6.852 -6.595 0.750 1.00 0.00 H new ATOM 0 HA ASP A 34 8.526 -8.932 0.071 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.131 -6.941 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.141 -7.873 2.860 1.00 0.00 H new ATOM 514 N SER A 35 7.116 -10.680 1.174 1.00 0.00 N ATOM 515 CA SER A 35 6.181 -11.711 1.605 1.00 0.00 C ATOM 516 C SER A 35 6.508 -12.185 3.018 1.00 0.00 C ATOM 517 O SER A 35 5.617 -12.548 3.785 1.00 0.00 O ATOM 518 CB SER A 35 6.214 -12.896 0.638 1.00 0.00 C ATOM 519 OG SER A 35 7.382 -13.676 0.826 1.00 0.00 O ATOM 0 H SER A 35 7.990 -11.038 0.788 1.00 0.00 H new ATOM 0 HA SER A 35 5.180 -11.280 1.607 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.331 -13.517 0.788 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.177 -12.532 -0.389 1.00 0.00 H new ATOM 0 HG SER A 35 7.378 -14.428 0.197 1.00 0.00 H new ATOM 525 N ALA A 36 7.794 -12.178 3.355 1.00 0.00 N ATOM 526 CA ALA A 36 8.240 -12.604 4.675 1.00 0.00 C ATOM 527 C ALA A 36 7.538 -11.813 5.774 1.00 0.00 C ATOM 528 O ALA A 36 6.758 -12.368 6.549 1.00 0.00 O ATOM 529 CB ALA A 36 9.749 -12.453 4.797 1.00 0.00 C ATOM 0 H ALA A 36 8.545 -11.882 2.731 1.00 0.00 H new ATOM 0 HA ALA A 36 7.980 -13.655 4.797 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.068 -12.775 5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.238 -13.067 4.041 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.023 -11.408 4.649 1.00 0.00 H new ATOM 535 N ARG A 37 7.819 -10.516 5.835 1.00 0.00 N ATOM 536 CA ARG A 37 7.215 -9.650 6.841 1.00 0.00 C ATOM 537 C ARG A 37 5.848 -9.154 6.381 1.00 0.00 C ATOM 538 O ARG A 37 5.170 -8.419 7.098 1.00 0.00 O ATOM 539 CB ARG A 37 8.130 -8.459 7.134 1.00 0.00 C ATOM 540 CG ARG A 37 9.157 -8.733 8.220 1.00 0.00 C ATOM 541 CD ARG A 37 10.048 -7.524 8.462 1.00 0.00 C ATOM 542 NE ARG A 37 11.224 -7.529 7.597 1.00 0.00 N ATOM 543 CZ ARG A 37 12.218 -8.403 7.712 1.00 0.00 C ATOM 544 NH1 ARG A 37 12.177 -9.338 8.652 1.00 0.00 N ATOM 545 NH2 ARG A 37 13.255 -8.343 6.887 1.00 0.00 N ATOM 0 H ARG A 37 8.461 -10.041 5.200 1.00 0.00 H new ATOM 0 HA ARG A 37 7.083 -10.231 7.753 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.649 -8.176 6.218 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.519 -7.606 7.430 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.647 -9.002 9.145 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.771 -9.587 7.935 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.476 -6.612 8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.365 -7.510 9.505 1.00 0.00 H new ATOM 0 HE ARG A 37 11.286 -6.823 6.864 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.381 -9.387 9.288 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.941 -10.008 8.739 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.290 -7.625 6.163 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.017 -9.015 6.976 1.00 0.00 H new ATOM 559 N GLU A 38 5.450 -9.561 5.179 1.00 0.00 N ATOM 560 CA GLU A 38 4.164 -9.156 4.623 1.00 0.00 C ATOM 561 C GLU A 38 4.027 -7.636 4.619 1.00 0.00 C ATOM 562 O GLU A 38 3.053 -7.088 5.135 1.00 0.00 O ATOM 563 CB GLU A 38 3.019 -9.780 5.423 1.00 0.00 C ATOM 564 CG GLU A 38 2.602 -11.152 4.921 1.00 0.00 C ATOM 565 CD GLU A 38 1.379 -11.689 5.638 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.268 -11.178 5.382 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.532 -12.621 6.455 1.00 0.00 O ATOM 0 H GLU A 38 5.999 -10.170 4.573 1.00 0.00 H new ATOM 0 HA GLU A 38 4.114 -9.510 3.593 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.319 -9.861 6.468 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.158 -9.113 5.389 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.397 -11.096 3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.430 -11.849 5.051 1.00 0.00 H new ATOM 574 N VAL A 39 5.011 -6.961 4.034 1.00 0.00 N ATOM 575 CA VAL A 39 5.002 -5.504 3.961 1.00 0.00 C ATOM 576 C VAL A 39 5.173 -5.024 2.525 1.00 0.00 C ATOM 577 O VAL A 39 5.293 -5.830 1.600 1.00 0.00 O ATOM 578 CB VAL A 39 6.115 -4.892 4.832 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.277 -5.679 6.124 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.425 -4.839 4.062 1.00 0.00 C ATOM 0 H VAL A 39 5.825 -7.400 3.603 1.00 0.00 H new ATOM 0 HA VAL A 39 4.034 -5.174 4.337 1.00 0.00 H new ATOM 0 HB VAL A 39 5.831 -3.872 5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.068 -5.231 6.726 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.341 -5.659 6.682 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.539 -6.711 5.891 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.200 -4.404 4.693 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.717 -5.848 3.772 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.298 -4.227 3.169 1.00 0.00 H new ATOM 590 N CYS A 40 5.186 -3.709 2.344 1.00 0.00 N ATOM 591 CA CYS A 40 5.343 -3.120 1.019 1.00 0.00 C ATOM 592 C CYS A 40 5.948 -1.723 1.112 1.00 0.00 C ATOM 593 O CYS A 40 5.368 -0.823 1.719 1.00 0.00 O ATOM 594 CB CYS A 40 3.993 -3.057 0.302 1.00 0.00 C ATOM 595 SG CYS A 40 3.286 -4.676 -0.084 1.00 0.00 S ATOM 0 H CYS A 40 5.090 -3.029 3.098 1.00 0.00 H new ATOM 0 HA CYS A 40 6.021 -3.753 0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.289 -2.504 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.111 -2.494 -0.624 1.00 0.00 H new ATOM 0 HG CYS A 40 3.033 -5.313 1.020 1.00 0.00 H new ATOM 601 N LEU A 41 7.119 -1.550 0.509 1.00 0.00 N ATOM 602 CA LEU A 41 7.805 -0.263 0.525 1.00 0.00 C ATOM 603 C LEU A 41 7.104 0.740 -0.385 1.00 0.00 C ATOM 604 O LEU A 41 7.203 0.658 -1.610 1.00 0.00 O ATOM 605 CB LEU A 41 9.261 -0.434 0.088 1.00 0.00 C ATOM 606 CG LEU A 41 10.197 0.735 0.398 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.645 0.688 1.851 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.399 0.719 -0.534 1.00 0.00 C ATOM 0 H LEU A 41 7.613 -2.285 0.003 1.00 0.00 H new ATOM 0 HA LEU A 41 7.780 0.121 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.660 -1.329 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.278 -0.612 -0.987 1.00 0.00 H new ATOM 0 HG LEU A 41 9.652 1.665 0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.310 1.527 2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.773 0.750 2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.173 -0.247 2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 41 12.053 1.558 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.946 -0.215 -0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 41 11.060 0.802 -1.567 1.00 0.00 H new ATOM 620 N VAL A 42 6.396 1.687 0.221 1.00 0.00 N ATOM 621 CA VAL A 42 5.680 2.708 -0.534 1.00 0.00 C ATOM 622 C VAL A 42 6.333 4.075 -0.366 1.00 0.00 C ATOM 623 O VAL A 42 6.814 4.415 0.715 1.00 0.00 O ATOM 624 CB VAL A 42 4.206 2.799 -0.097 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.459 3.818 -0.945 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.540 1.434 -0.181 1.00 0.00 C ATOM 0 H VAL A 42 6.303 1.769 1.233 1.00 0.00 H new ATOM 0 HA VAL A 42 5.723 2.414 -1.583 1.00 0.00 H new ATOM 0 HB VAL A 42 4.173 3.131 0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.419 3.868 -0.622 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.923 4.798 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.499 3.519 -1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.499 1.517 0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.583 1.071 -1.208 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.060 0.734 0.473 1.00 0.00 H new ATOM 636 N GLN A 43 6.347 4.855 -1.443 1.00 0.00 N ATOM 637 CA GLN A 43 6.943 6.185 -1.414 1.00 0.00 C ATOM 638 C GLN A 43 5.873 7.257 -1.229 1.00 0.00 C ATOM 639 O GLN A 43 4.696 7.027 -1.508 1.00 0.00 O ATOM 640 CB GLN A 43 7.724 6.445 -2.703 1.00 0.00 C ATOM 641 CG GLN A 43 8.036 7.914 -2.940 1.00 0.00 C ATOM 642 CD GLN A 43 8.675 8.165 -4.292 1.00 0.00 C ATOM 643 OE1 GLN A 43 9.761 7.663 -4.580 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.001 8.944 -5.129 1.00 0.00 N ATOM 0 H GLN A 43 5.953 4.589 -2.345 1.00 0.00 H new ATOM 0 HA GLN A 43 7.628 6.231 -0.567 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.658 5.884 -2.671 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.151 6.063 -3.548 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.116 8.494 -2.864 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.703 8.271 -2.155 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.104 9.339 -4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.380 9.148 -6.054 1.00 0.00 H new ATOM 653 N PHE A 44 6.290 8.427 -0.757 1.00 0.00 N ATOM 654 CA PHE A 44 5.367 9.533 -0.534 1.00 0.00 C ATOM 655 C PHE A 44 5.748 10.740 -1.387 1.00 0.00 C ATOM 656 O PHE A 44 6.875 10.839 -1.871 1.00 0.00 O ATOM 657 CB PHE A 44 5.354 9.924 0.945 1.00 0.00 C ATOM 658 CG PHE A 44 4.965 8.797 1.860 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.954 7.918 1.506 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.611 8.617 3.072 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.594 6.882 2.346 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.256 7.581 3.916 1.00 0.00 C ATOM 663 CZ PHE A 44 4.246 6.712 3.552 1.00 0.00 C ATOM 0 H PHE A 44 7.261 8.634 -0.522 1.00 0.00 H new ATOM 0 HA PHE A 44 4.369 9.205 -0.825 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.344 10.284 1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.661 10.753 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.442 8.044 0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.401 9.294 3.361 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.803 6.205 2.060 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.768 7.451 4.858 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.967 5.901 4.209 1.00 0.00 H new ATOM 673 N GLU A 45 4.799 11.654 -1.566 1.00 0.00 N ATOM 674 CA GLU A 45 5.034 12.853 -2.362 1.00 0.00 C ATOM 675 C GLU A 45 6.309 13.561 -1.913 1.00 0.00 C ATOM 676 O GLU A 45 6.953 14.259 -2.697 1.00 0.00 O ATOM 677 CB GLU A 45 3.843 13.806 -2.254 1.00 0.00 C ATOM 678 CG GLU A 45 2.544 13.220 -2.783 1.00 0.00 C ATOM 679 CD GLU A 45 1.756 12.488 -1.714 1.00 0.00 C ATOM 680 OE1 GLU A 45 1.343 13.140 -0.732 1.00 0.00 O ATOM 681 OE2 GLU A 45 1.552 11.265 -1.860 1.00 0.00 O ATOM 0 H GLU A 45 3.861 11.587 -1.171 1.00 0.00 H new ATOM 0 HA GLU A 45 5.153 12.550 -3.402 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.706 14.086 -1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.069 14.720 -2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.931 14.020 -3.197 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.766 12.533 -3.600 1.00 0.00 H new ATOM 688 N ASP A 46 6.667 13.377 -0.647 1.00 0.00 N ATOM 689 CA ASP A 46 7.864 13.998 -0.093 1.00 0.00 C ATOM 690 C ASP A 46 9.076 13.088 -0.263 1.00 0.00 C ATOM 691 O ASP A 46 9.858 12.897 0.670 1.00 0.00 O ATOM 692 CB ASP A 46 7.658 14.322 1.388 1.00 0.00 C ATOM 693 CG ASP A 46 6.737 13.332 2.074 1.00 0.00 C ATOM 694 OD1 ASP A 46 5.512 13.404 1.845 1.00 0.00 O ATOM 695 OD2 ASP A 46 7.243 12.485 2.840 1.00 0.00 O ATOM 0 H ASP A 46 6.145 12.803 0.015 1.00 0.00 H new ATOM 0 HA ASP A 46 8.048 14.924 -0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.624 14.326 1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.244 15.326 1.483 1.00 0.00 H new ATOM 700 N ASP A 47 9.226 12.528 -1.458 1.00 0.00 N ATOM 701 CA ASP A 47 10.343 11.637 -1.751 1.00 0.00 C ATOM 702 C ASP A 47 10.669 10.760 -0.546 1.00 0.00 C ATOM 703 O ASP A 47 11.811 10.339 -0.363 1.00 0.00 O ATOM 704 CB ASP A 47 11.576 12.447 -2.156 1.00 0.00 C ATOM 705 CG ASP A 47 11.559 12.831 -3.622 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.163 11.987 -4.453 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.943 13.976 -3.940 1.00 0.00 O ATOM 0 H ASP A 47 8.588 12.675 -2.240 1.00 0.00 H new ATOM 0 HA ASP A 47 10.053 10.991 -2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.630 13.350 -1.547 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.474 11.866 -1.946 1.00 0.00 H new ATOM 712 N SER A 48 9.658 10.490 0.274 1.00 0.00 N ATOM 713 CA SER A 48 9.838 9.668 1.464 1.00 0.00 C ATOM 714 C SER A 48 9.441 8.220 1.190 1.00 0.00 C ATOM 715 O SER A 48 8.262 7.913 1.014 1.00 0.00 O ATOM 716 CB SER A 48 9.011 10.224 2.625 1.00 0.00 C ATOM 717 OG SER A 48 9.297 9.538 3.831 1.00 0.00 O ATOM 0 H SER A 48 8.706 10.829 0.136 1.00 0.00 H new ATOM 0 HA SER A 48 10.894 9.692 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 48 9.221 11.286 2.749 1.00 0.00 H new ATOM 0 HB3 SER A 48 7.949 10.134 2.395 1.00 0.00 H new ATOM 0 HG SER A 48 8.757 9.914 4.557 1.00 0.00 H new ATOM 723 N GLN A 49 10.433 7.337 1.155 1.00 0.00 N ATOM 724 CA GLN A 49 10.188 5.922 0.901 1.00 0.00 C ATOM 725 C GLN A 49 10.503 5.085 2.136 1.00 0.00 C ATOM 726 O GLN A 49 11.628 5.099 2.637 1.00 0.00 O ATOM 727 CB GLN A 49 11.027 5.442 -0.284 1.00 0.00 C ATOM 728 CG GLN A 49 11.277 6.518 -1.329 1.00 0.00 C ATOM 729 CD GLN A 49 12.363 6.134 -2.314 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.923 5.040 -2.242 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.666 7.034 -3.242 1.00 0.00 N ATOM 0 H GLN A 49 11.414 7.576 1.299 1.00 0.00 H new ATOM 0 HA GLN A 49 9.132 5.799 0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 49 11.985 5.076 0.085 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.524 4.598 -0.757 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.352 6.714 -1.872 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.556 7.446 -0.830 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.176 7.928 -3.264 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.389 6.831 -3.933 1.00 0.00 H new ATOM 740 N PHE A 50 9.504 4.356 2.622 1.00 0.00 N ATOM 741 CA PHE A 50 9.675 3.513 3.799 1.00 0.00 C ATOM 742 C PHE A 50 8.929 2.192 3.635 1.00 0.00 C ATOM 743 O PHE A 50 8.264 1.962 2.624 1.00 0.00 O ATOM 744 CB PHE A 50 9.178 4.241 5.050 1.00 0.00 C ATOM 745 CG PHE A 50 9.792 3.732 6.323 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.169 3.675 6.469 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.992 3.312 7.374 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.736 3.207 7.639 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.554 2.843 8.546 1.00 0.00 C ATOM 750 CZ PHE A 50 10.928 2.792 8.680 1.00 0.00 C ATOM 0 H PHE A 50 8.567 4.332 2.219 1.00 0.00 H new ATOM 0 HA PHE A 50 10.738 3.298 3.910 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.394 5.305 4.952 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.094 4.140 5.113 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.806 4.000 5.660 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.917 3.352 7.276 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.811 3.166 7.740 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.920 2.517 9.357 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.369 2.429 9.596 1.00 0.00 H new ATOM 760 N LEU A 51 9.044 1.326 4.636 1.00 0.00 N ATOM 761 CA LEU A 51 8.382 0.027 4.604 1.00 0.00 C ATOM 762 C LEU A 51 7.005 0.102 5.256 1.00 0.00 C ATOM 763 O LEU A 51 6.889 0.277 6.469 1.00 0.00 O ATOM 764 CB LEU A 51 9.239 -1.022 5.315 1.00 0.00 C ATOM 765 CG LEU A 51 10.416 -1.580 4.516 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.366 -2.343 5.427 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.920 -2.476 3.390 1.00 0.00 C ATOM 0 H LEU A 51 9.590 1.500 5.480 1.00 0.00 H new ATOM 0 HA LEU A 51 8.255 -0.263 3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.626 -0.583 6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.595 -1.853 5.604 1.00 0.00 H new ATOM 0 HG LEU A 51 10.960 -0.744 4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.198 -2.733 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.748 -1.673 6.197 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.834 -3.170 5.897 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.772 -2.864 2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.352 -3.306 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.280 -1.900 2.721 1.00 0.00 H new ATOM 779 N VAL A 52 5.962 -0.033 4.442 1.00 0.00 N ATOM 780 CA VAL A 52 4.593 0.015 4.939 1.00 0.00 C ATOM 781 C VAL A 52 3.943 -1.363 4.896 1.00 0.00 C ATOM 782 O VAL A 52 3.820 -1.971 3.831 1.00 0.00 O ATOM 783 CB VAL A 52 3.735 1.001 4.124 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.434 1.306 4.852 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.511 2.279 3.846 1.00 0.00 C ATOM 0 H VAL A 52 6.040 -0.176 3.435 1.00 0.00 H new ATOM 0 HA VAL A 52 4.644 0.357 5.973 1.00 0.00 H new ATOM 0 HB VAL A 52 3.489 0.537 3.169 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.841 2.004 4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.872 0.383 4.995 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.656 1.750 5.823 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.889 2.964 3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.789 2.748 4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.412 2.042 3.280 1.00 0.00 H new ATOM 795 N LEU A 53 3.528 -1.852 6.059 1.00 0.00 N ATOM 796 CA LEU A 53 2.889 -3.160 6.155 1.00 0.00 C ATOM 797 C LEU A 53 1.825 -3.327 5.076 1.00 0.00 C ATOM 798 O LEU A 53 1.478 -2.372 4.380 1.00 0.00 O ATOM 799 CB LEU A 53 2.262 -3.343 7.539 1.00 0.00 C ATOM 800 CG LEU A 53 3.202 -3.159 8.731 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.406 -2.959 10.011 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.137 -4.352 8.862 1.00 0.00 C ATOM 0 H LEU A 53 3.622 -1.363 6.949 1.00 0.00 H new ATOM 0 HA LEU A 53 3.654 -3.922 6.006 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.438 -2.636 7.639 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.832 -4.343 7.592 1.00 0.00 H new ATOM 0 HG LEU A 53 3.806 -2.268 8.560 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.091 -2.830 10.849 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.779 -2.073 9.915 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.777 -3.831 10.188 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.799 -4.204 9.715 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.551 -5.259 9.010 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.732 -4.449 7.954 1.00 0.00 H new ATOM 814 N TRP A 54 1.309 -4.544 4.944 1.00 0.00 N ATOM 815 CA TRP A 54 0.282 -4.835 3.950 1.00 0.00 C ATOM 816 C TRP A 54 -1.063 -4.253 4.371 1.00 0.00 C ATOM 817 O TRP A 54 -1.775 -3.659 3.561 1.00 0.00 O ATOM 818 CB TRP A 54 0.156 -6.345 3.744 1.00 0.00 C ATOM 819 CG TRP A 54 1.221 -6.914 2.856 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.328 -6.268 2.386 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.278 -8.245 2.331 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.070 -7.116 1.600 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.448 -8.336 1.552 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.456 -9.370 2.446 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.812 -9.505 0.890 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.820 -10.530 1.789 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.989 -10.591 1.020 1.00 0.00 C ATOM 0 H TRP A 54 1.585 -5.345 5.512 1.00 0.00 H new ATOM 0 HA TRP A 54 0.580 -4.371 3.010 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.198 -6.841 4.713 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.821 -6.566 3.315 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.583 -5.241 2.601 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.942 -6.876 1.129 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.447 -9.333 3.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.712 -9.553 0.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.192 -11.405 1.870 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.246 -11.513 0.520 1.00 0.00 H new ATOM 838 N LYS A 55 -1.405 -4.425 5.643 1.00 0.00 N ATOM 839 CA LYS A 55 -2.664 -3.916 6.173 1.00 0.00 C ATOM 840 C LYS A 55 -2.700 -2.392 6.120 1.00 0.00 C ATOM 841 O LYS A 55 -3.613 -1.802 5.542 1.00 0.00 O ATOM 842 CB LYS A 55 -2.865 -4.392 7.614 1.00 0.00 C ATOM 843 CG LYS A 55 -1.729 -4.007 8.545 1.00 0.00 C ATOM 844 CD LYS A 55 -1.785 -4.791 9.846 1.00 0.00 C ATOM 845 CE LYS A 55 -0.442 -4.781 10.561 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.484 -5.559 11.830 1.00 0.00 N ATOM 0 H LYS A 55 -0.827 -4.914 6.327 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.473 -4.303 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.796 -3.976 7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.975 -5.476 7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.775 -4.188 8.051 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.779 -2.940 8.760 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.548 -4.364 10.497 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.081 -5.820 9.640 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.322 -5.198 9.905 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.152 -3.752 10.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.450 -5.528 12.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.195 -5.146 12.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.736 -6.547 11.623 1.00 0.00 H new ATOM 860 N ASP A 56 -1.700 -1.760 6.726 1.00 0.00 N ATOM 861 CA ASP A 56 -1.616 -0.304 6.746 1.00 0.00 C ATOM 862 C ASP A 56 -1.962 0.279 5.379 1.00 0.00 C ATOM 863 O ASP A 56 -2.401 1.425 5.275 1.00 0.00 O ATOM 864 CB ASP A 56 -0.214 0.141 7.163 1.00 0.00 C ATOM 865 CG ASP A 56 0.171 -0.371 8.538 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.101 -1.555 8.827 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.744 0.412 9.323 1.00 0.00 O ATOM 0 H ASP A 56 -0.937 -2.233 7.210 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.338 0.067 7.473 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.510 -0.215 6.430 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.165 1.230 7.157 1.00 0.00 H new ATOM 872 N ILE A 57 -1.761 -0.517 4.334 1.00 0.00 N ATOM 873 CA ILE A 57 -2.052 -0.079 2.974 1.00 0.00 C ATOM 874 C ILE A 57 -3.523 -0.290 2.632 1.00 0.00 C ATOM 875 O ILE A 57 -4.101 -1.332 2.943 1.00 0.00 O ATOM 876 CB ILE A 57 -1.185 -0.827 1.945 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.297 -0.522 2.176 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.595 -0.446 0.530 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.217 -1.649 1.761 1.00 0.00 C ATOM 0 H ILE A 57 -1.398 -1.468 4.403 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.820 0.985 2.928 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.340 -1.898 2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.565 0.378 1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.455 -0.305 3.232 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.973 -0.983 -0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.641 -0.709 0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.465 0.627 0.390 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.251 -1.364 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.976 -2.545 2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.088 -1.851 0.698 1.00 0.00 H new ATOM 891 N SER A 58 -4.124 0.706 1.988 1.00 0.00 N ATOM 892 CA SER A 58 -5.529 0.631 1.605 1.00 0.00 C ATOM 893 C SER A 58 -5.675 0.578 0.087 1.00 0.00 C ATOM 894 O SER A 58 -4.921 1.205 -0.657 1.00 0.00 O ATOM 895 CB SER A 58 -6.296 1.832 2.161 1.00 0.00 C ATOM 896 OG SER A 58 -7.651 1.808 1.746 1.00 0.00 O ATOM 0 H SER A 58 -3.660 1.574 1.721 1.00 0.00 H new ATOM 0 HA SER A 58 -5.947 -0.284 2.026 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.246 1.827 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.825 2.756 1.824 1.00 0.00 H new ATOM 0 HG SER A 58 -8.120 2.585 2.116 1.00 0.00 H new ATOM 902 N PRO A 59 -6.671 -0.188 -0.384 1.00 0.00 N ATOM 903 CA PRO A 59 -6.941 -0.341 -1.817 1.00 0.00 C ATOM 904 C PRO A 59 -7.496 0.934 -2.442 1.00 0.00 C ATOM 905 O PRO A 59 -8.676 1.248 -2.292 1.00 0.00 O ATOM 906 CB PRO A 59 -7.988 -1.458 -1.863 1.00 0.00 C ATOM 907 CG PRO A 59 -8.662 -1.400 -0.535 1.00 0.00 C ATOM 908 CD PRO A 59 -7.608 -0.963 0.445 1.00 0.00 C ATOM 0 HA PRO A 59 -6.035 -0.563 -2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.698 -1.302 -2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.523 -2.430 -2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.496 -0.698 -0.551 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.070 -2.373 -0.261 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.031 -0.357 1.246 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.118 -1.816 0.915 1.00 0.00 H new