USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 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 Single : A 14 GLN : amide:sc= -1.77 X(o=-1.8,f=-1.3!) 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+ 151:sc= -1.55! (180deg=-3.09!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 42:sc= -5.04! USER MOD Single : A 43 GLN : amide:sc= -1.6 K(o=-1.6,f=-7.9!) USER MOD Single : A 48 SER OG : rot 55:sc= 0.0333 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.887 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.310 -5.434 -4.078 1.00 0.00 N ATOM 105 CA LEU A 10 -0.123 -4.779 -3.540 1.00 0.00 C ATOM 106 C LEU A 10 1.122 -5.174 -4.327 1.00 0.00 C ATOM 107 O LEU A 10 2.155 -5.508 -3.748 1.00 0.00 O ATOM 108 CB LEU A 10 0.058 -5.139 -2.064 1.00 0.00 C ATOM 109 CG LEU A 10 -0.851 -4.405 -1.078 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.313 -4.676 -1.396 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.529 -4.816 0.352 1.00 0.00 C ATOM 0 HA LEU A 10 -0.261 -3.702 -3.631 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.105 -6.211 -1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.094 -4.943 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.672 -3.334 -1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.945 -4.145 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.536 -4.331 -2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.508 -5.746 -1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.186 -4.284 1.040 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.679 -5.890 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.509 -4.569 0.577 1.00 0.00 H new ATOM 123 N TRP A 11 1.017 -5.130 -5.651 1.00 0.00 N ATOM 124 CA TRP A 11 2.136 -5.481 -6.518 1.00 0.00 C ATOM 125 C TRP A 11 2.930 -4.240 -6.911 1.00 0.00 C ATOM 126 O TRP A 11 2.401 -3.130 -6.914 1.00 0.00 O ATOM 127 CB TRP A 11 1.630 -6.196 -7.772 1.00 0.00 C ATOM 128 CG TRP A 11 0.766 -5.333 -8.640 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.118 -4.154 -9.234 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.595 -5.580 -9.010 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.057 -3.654 -9.951 1.00 0.00 N ATOM 132 CE2 TRP A 11 -1.005 -4.510 -9.830 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.507 -6.601 -8.730 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.286 -4.435 -10.370 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.778 -6.525 -9.266 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.158 -5.449 -10.079 1.00 0.00 C ATOM 0 H TRP A 11 0.169 -4.855 -6.147 1.00 0.00 H new ATOM 0 HA TRP A 11 2.795 -6.151 -5.966 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.484 -6.543 -8.353 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.066 -7.080 -7.475 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.087 -3.684 -9.152 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.060 -2.786 -10.486 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.223 -7.435 -8.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.581 -3.606 -10.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.491 -7.308 -9.055 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.159 -5.419 -10.484 1.00 0.00 H new ATOM 147 N GLU A 12 4.203 -4.438 -7.241 1.00 0.00 N ATOM 148 CA GLU A 12 5.069 -3.333 -7.635 1.00 0.00 C ATOM 149 C GLU A 12 4.452 -2.540 -8.783 1.00 0.00 C ATOM 150 O GLU A 12 4.120 -3.097 -9.829 1.00 0.00 O ATOM 151 CB GLU A 12 6.447 -3.858 -8.045 1.00 0.00 C ATOM 152 CG GLU A 12 7.276 -4.369 -6.879 1.00 0.00 C ATOM 153 CD GLU A 12 8.506 -5.133 -7.329 1.00 0.00 C ATOM 154 OE1 GLU A 12 8.384 -5.965 -8.252 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.591 -4.898 -6.757 1.00 0.00 O ATOM 0 H GLU A 12 4.656 -5.352 -7.243 1.00 0.00 H new ATOM 0 HA GLU A 12 5.181 -2.669 -6.778 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.319 -4.663 -8.769 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.995 -3.061 -8.548 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.583 -3.526 -6.259 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.659 -5.016 -6.255 1.00 0.00 H new ATOM 162 N GLY A 13 4.301 -1.235 -8.579 1.00 0.00 N ATOM 163 CA GLY A 13 3.724 -0.386 -9.605 1.00 0.00 C ATOM 164 C GLY A 13 2.213 -0.312 -9.514 1.00 0.00 C ATOM 165 O GLY A 13 1.519 -0.389 -10.527 1.00 0.00 O ATOM 0 H GLY A 13 4.568 -0.751 -7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.140 0.618 -9.518 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.008 -0.764 -10.587 1.00 0.00 H new ATOM 169 N GLN A 14 1.701 -0.165 -8.296 1.00 0.00 N ATOM 170 CA GLN A 14 0.262 -0.084 -8.076 1.00 0.00 C ATOM 171 C GLN A 14 -0.082 1.067 -7.137 1.00 0.00 C ATOM 172 O GLN A 14 0.344 1.088 -5.983 1.00 0.00 O ATOM 173 CB GLN A 14 -0.263 -1.401 -7.501 1.00 0.00 C ATOM 174 CG GLN A 14 -1.635 -1.281 -6.859 1.00 0.00 C ATOM 175 CD GLN A 14 -2.326 -2.621 -6.703 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.362 -3.426 -7.634 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.879 -2.868 -5.521 1.00 0.00 N ATOM 0 H GLN A 14 2.262 -0.100 -7.446 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.216 0.101 -9.038 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.308 -2.143 -8.298 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.445 -1.772 -6.759 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.534 -0.813 -5.880 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.259 -0.623 -7.464 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.825 -2.172 -4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.357 -3.754 -5.357 1.00 0.00 H new ATOM 186 N ASP A 15 -0.854 2.024 -7.640 1.00 0.00 N ATOM 187 CA ASP A 15 -1.256 3.179 -6.846 1.00 0.00 C ATOM 188 C ASP A 15 -2.134 2.753 -5.673 1.00 0.00 C ATOM 189 O ASP A 15 -3.223 2.212 -5.863 1.00 0.00 O ATOM 190 CB ASP A 15 -2.004 4.189 -7.718 1.00 0.00 C ATOM 191 CG ASP A 15 -1.372 4.353 -9.086 1.00 0.00 C ATOM 192 OD1 ASP A 15 -0.341 5.050 -9.183 1.00 0.00 O ATOM 193 OD2 ASP A 15 -1.909 3.784 -10.060 1.00 0.00 O ATOM 0 H ASP A 15 -1.214 2.023 -8.594 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.355 3.649 -6.451 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.039 3.867 -7.835 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.026 5.155 -7.213 1.00 0.00 H new ATOM 198 N VAL A 16 -1.651 3.000 -4.459 1.00 0.00 N ATOM 199 CA VAL A 16 -2.391 2.642 -3.255 1.00 0.00 C ATOM 200 C VAL A 16 -2.487 3.825 -2.298 1.00 0.00 C ATOM 201 O VAL A 16 -1.974 4.908 -2.579 1.00 0.00 O ATOM 202 CB VAL A 16 -1.734 1.456 -2.524 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.578 0.270 -3.463 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.389 1.867 -1.944 1.00 0.00 C ATOM 0 H VAL A 16 -0.751 3.446 -4.284 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.393 2.353 -3.573 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.382 1.155 -1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.112 -0.558 -2.929 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.559 -0.038 -3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.951 0.555 -4.308 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.061 1.017 -1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.269 2.195 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.532 2.684 -1.236 1.00 0.00 H new ATOM 214 N LEU A 17 -3.147 3.609 -1.165 1.00 0.00 N ATOM 215 CA LEU A 17 -3.311 4.658 -0.164 1.00 0.00 C ATOM 216 C LEU A 17 -2.803 4.194 1.198 1.00 0.00 C ATOM 217 O LEU A 17 -3.406 3.332 1.836 1.00 0.00 O ATOM 218 CB LEU A 17 -4.781 5.066 -0.060 1.00 0.00 C ATOM 219 CG LEU A 17 -5.466 5.448 -1.373 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.934 5.764 -1.137 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.760 6.633 -2.017 1.00 0.00 C ATOM 0 H LEU A 17 -3.577 2.718 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.722 5.520 -0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.335 4.242 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.855 5.911 0.625 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.404 4.599 -2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.405 6.034 -2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.432 4.889 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.019 6.597 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.260 6.891 -2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.791 7.487 -1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.722 6.370 -2.222 1.00 0.00 H new ATOM 233 N ALA A 18 -1.691 4.774 1.637 1.00 0.00 N ATOM 234 CA ALA A 18 -1.104 4.424 2.925 1.00 0.00 C ATOM 235 C ALA A 18 -1.619 5.340 4.030 1.00 0.00 C ATOM 236 O ALA A 18 -1.476 6.560 3.955 1.00 0.00 O ATOM 237 CB ALA A 18 0.414 4.488 2.848 1.00 0.00 C ATOM 0 H ALA A 18 -1.178 5.488 1.120 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.402 3.404 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.839 4.224 3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.770 3.787 2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.722 5.498 2.579 1.00 0.00 H new ATOM 343 N LEU A 25 -5.889 8.544 5.011 1.00 0.00 N ATOM 344 CA LEU A 25 -5.208 7.821 3.943 1.00 0.00 C ATOM 345 C LEU A 25 -4.336 8.762 3.118 1.00 0.00 C ATOM 346 O LEU A 25 -4.756 9.863 2.763 1.00 0.00 O ATOM 347 CB LEU A 25 -6.229 7.129 3.038 1.00 0.00 C ATOM 348 CG LEU A 25 -7.233 6.212 3.738 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.308 5.756 2.763 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.524 5.014 4.352 1.00 0.00 C ATOM 0 HA LEU A 25 -4.566 7.068 4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.783 7.896 2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.688 6.543 2.295 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.712 6.774 4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.014 5.104 3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.836 6.625 2.371 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.845 5.211 1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.254 4.373 4.846 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.017 4.450 3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.792 5.359 5.082 1.00 0.00 H new ATOM 362 N TYR A 26 -3.120 8.319 2.816 1.00 0.00 N ATOM 363 CA TYR A 26 -2.188 9.122 2.033 1.00 0.00 C ATOM 364 C TYR A 26 -1.865 8.441 0.706 1.00 0.00 C ATOM 365 O TYR A 26 -1.856 7.213 0.610 1.00 0.00 O ATOM 366 CB TYR A 26 -0.900 9.362 2.823 1.00 0.00 C ATOM 367 CG TYR A 26 -1.064 10.337 3.966 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.095 10.193 4.886 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.187 11.403 4.126 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.249 11.083 5.932 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.333 12.297 5.170 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.365 12.133 6.069 1.00 0.00 C ATOM 373 OH TYR A 26 -1.514 13.020 7.110 1.00 0.00 O ATOM 0 H TYR A 26 -2.757 7.409 3.101 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.661 10.081 1.823 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.542 8.410 3.217 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.132 9.735 2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.788 9.371 4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.622 11.535 3.423 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.057 10.957 6.638 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.358 13.120 5.281 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.809 13.700 7.064 1.00 0.00 H new ATOM 383 N LEU A 27 -1.599 9.248 -0.316 1.00 0.00 N ATOM 384 CA LEU A 27 -1.274 8.726 -1.638 1.00 0.00 C ATOM 385 C LEU A 27 0.125 8.119 -1.656 1.00 0.00 C ATOM 386 O LEU A 27 1.117 8.815 -1.444 1.00 0.00 O ATOM 387 CB LEU A 27 -1.374 9.837 -2.685 1.00 0.00 C ATOM 388 CG LEU A 27 -1.765 9.396 -4.096 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.220 10.590 -4.921 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.601 8.689 -4.776 1.00 0.00 C ATOM 0 H LEU A 27 -1.602 10.266 -0.254 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.992 7.942 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.103 10.570 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.412 10.346 -2.739 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.596 8.695 -4.020 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.494 10.257 -5.922 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.083 11.054 -4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.409 11.315 -4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.897 8.382 -5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.249 9.368 -4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.320 7.810 -4.196 1.00 0.00 H new ATOM 402 N GLY A 28 0.197 6.816 -1.912 1.00 0.00 N ATOM 403 CA GLY A 28 1.479 6.138 -1.954 1.00 0.00 C ATOM 404 C GLY A 28 1.598 5.196 -3.135 1.00 0.00 C ATOM 405 O GLY A 28 0.595 4.684 -3.635 1.00 0.00 O ATOM 0 H GLY A 28 -0.610 6.218 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.277 6.879 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.620 5.577 -1.030 1.00 0.00 H new ATOM 409 N THR A 29 2.827 4.965 -3.586 1.00 0.00 N ATOM 410 CA THR A 29 3.073 4.080 -4.717 1.00 0.00 C ATOM 411 C THR A 29 3.873 2.854 -4.293 1.00 0.00 C ATOM 412 O THR A 29 4.912 2.974 -3.642 1.00 0.00 O ATOM 413 CB THR A 29 3.830 4.808 -5.845 1.00 0.00 C ATOM 414 OG1 THR A 29 2.991 5.810 -6.430 1.00 0.00 O ATOM 415 CG2 THR A 29 4.278 3.825 -6.917 1.00 0.00 C ATOM 0 H THR A 29 3.668 5.379 -3.184 1.00 0.00 H new ATOM 0 HA THR A 29 2.098 3.763 -5.088 1.00 0.00 H new ATOM 0 HB THR A 29 4.713 5.280 -5.415 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.480 6.269 -7.145 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.810 4.361 -7.703 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.939 3.080 -6.474 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.406 3.329 -7.343 1.00 0.00 H new ATOM 423 N ILE A 30 3.384 1.676 -4.665 1.00 0.00 N ATOM 424 CA ILE A 30 4.056 0.429 -4.324 1.00 0.00 C ATOM 425 C ILE A 30 5.448 0.367 -4.942 1.00 0.00 C ATOM 426 O ILE A 30 5.598 0.132 -6.141 1.00 0.00 O ATOM 427 CB ILE A 30 3.244 -0.794 -4.792 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.856 -0.789 -4.147 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.984 -2.080 -4.458 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.877 -1.089 -2.665 1.00 0.00 C ATOM 0 H ILE A 30 2.525 1.559 -5.202 1.00 0.00 H new ATOM 0 HA ILE A 30 4.142 0.404 -3.238 1.00 0.00 H new ATOM 0 HB ILE A 30 3.122 -0.738 -5.874 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.394 0.186 -4.306 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.228 -1.525 -4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.398 -2.935 -4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.952 -2.084 -4.959 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.133 -2.144 -3.380 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.859 -1.069 -2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.309 -2.076 -2.500 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.478 -0.339 -2.150 1.00 0.00 H new ATOM 442 N LYS A 31 6.467 0.577 -4.115 1.00 0.00 N ATOM 443 CA LYS A 31 7.849 0.543 -4.578 1.00 0.00 C ATOM 444 C LYS A 31 8.436 -0.857 -4.433 1.00 0.00 C ATOM 445 O LYS A 31 9.144 -1.340 -5.317 1.00 0.00 O ATOM 446 CB LYS A 31 8.696 1.547 -3.793 1.00 0.00 C ATOM 447 CG LYS A 31 8.015 2.888 -3.587 1.00 0.00 C ATOM 448 CD LYS A 31 7.704 3.565 -4.911 1.00 0.00 C ATOM 449 CE LYS A 31 8.901 4.346 -5.433 1.00 0.00 C ATOM 450 NZ LYS A 31 10.040 3.450 -5.777 1.00 0.00 N ATOM 0 H LYS A 31 6.361 0.773 -3.120 1.00 0.00 H new ATOM 0 HA LYS A 31 7.860 0.815 -5.633 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.941 1.120 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.638 1.704 -4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.092 2.746 -3.025 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.657 3.535 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.410 2.814 -5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.856 4.238 -4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.607 4.915 -6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.220 5.067 -4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.603 3.881 -6.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.639 3.313 -4.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.674 2.530 -6.095 1.00 0.00 H new ATOM 464 N LYS A 32 8.137 -1.507 -3.313 1.00 0.00 N ATOM 465 CA LYS A 32 8.633 -2.853 -3.053 1.00 0.00 C ATOM 466 C LYS A 32 7.595 -3.679 -2.300 1.00 0.00 C ATOM 467 O LYS A 32 6.737 -3.133 -1.606 1.00 0.00 O ATOM 468 CB LYS A 32 9.934 -2.793 -2.248 1.00 0.00 C ATOM 469 CG LYS A 32 10.789 -4.041 -2.381 1.00 0.00 C ATOM 470 CD LYS A 32 11.744 -4.190 -1.208 1.00 0.00 C ATOM 471 CE LYS A 32 13.022 -3.395 -1.427 1.00 0.00 C ATOM 472 NZ LYS A 32 13.856 -3.335 -0.194 1.00 0.00 N ATOM 0 H LYS A 32 7.553 -1.123 -2.570 1.00 0.00 H new ATOM 0 HA LYS A 32 8.828 -3.333 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.514 -1.929 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.694 -2.638 -1.196 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.146 -4.919 -2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.357 -3.997 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.256 -3.852 -0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.988 -5.243 -1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.598 -3.849 -2.233 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.770 -2.383 -1.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.718 -2.785 -0.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.316 -2.879 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.118 -4.299 0.095 1.00 0.00 H new ATOM 486 N VAL A 33 7.680 -4.998 -2.440 1.00 0.00 N ATOM 487 CA VAL A 33 6.749 -5.899 -1.771 1.00 0.00 C ATOM 488 C VAL A 33 7.484 -7.071 -1.130 1.00 0.00 C ATOM 489 O VAL A 33 8.081 -7.896 -1.821 1.00 0.00 O ATOM 490 CB VAL A 33 5.693 -6.444 -2.751 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.351 -6.909 -4.041 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.903 -7.574 -2.108 1.00 0.00 C ATOM 0 H VAL A 33 8.384 -5.466 -3.011 1.00 0.00 H new ATOM 0 HA VAL A 33 6.249 -5.319 -0.995 1.00 0.00 H new ATOM 0 HB VAL A 33 4.999 -5.639 -2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.589 -7.291 -4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.868 -6.071 -4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.068 -7.699 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.161 -7.947 -2.814 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.581 -8.382 -1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.399 -7.204 -1.215 1.00 0.00 H new ATOM 502 N ASP A 34 7.436 -7.138 0.196 1.00 0.00 N ATOM 503 CA ASP A 34 8.096 -8.210 0.932 1.00 0.00 C ATOM 504 C ASP A 34 7.074 -9.190 1.499 1.00 0.00 C ATOM 505 O ASP A 34 6.053 -8.784 2.056 1.00 0.00 O ATOM 506 CB ASP A 34 8.948 -7.632 2.063 1.00 0.00 C ATOM 507 CG ASP A 34 10.369 -7.334 1.624 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.868 -8.032 0.716 1.00 0.00 O ATOM 509 OD2 ASP A 34 10.981 -6.404 2.188 1.00 0.00 O ATOM 0 H ASP A 34 6.947 -6.462 0.783 1.00 0.00 H new ATOM 0 HA ASP A 34 8.743 -8.748 0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.485 -6.716 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.968 -8.336 2.895 1.00 0.00 H new ATOM 514 N SER A 35 7.354 -10.481 1.352 1.00 0.00 N ATOM 515 CA SER A 35 6.456 -11.518 1.845 1.00 0.00 C ATOM 516 C SER A 35 6.866 -11.972 3.243 1.00 0.00 C ATOM 517 O SER A 35 6.027 -12.376 4.047 1.00 0.00 O ATOM 518 CB SER A 35 6.450 -12.713 0.890 1.00 0.00 C ATOM 519 OG SER A 35 7.573 -13.549 1.111 1.00 0.00 O ATOM 0 H SER A 35 8.195 -10.833 0.896 1.00 0.00 H new ATOM 0 HA SER A 35 5.451 -11.099 1.898 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.533 -13.287 1.026 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.454 -12.359 -0.141 1.00 0.00 H new ATOM 0 HG SER A 35 7.545 -14.306 0.489 1.00 0.00 H new ATOM 525 N ALA A 36 8.163 -11.903 3.524 1.00 0.00 N ATOM 526 CA ALA A 36 8.685 -12.304 4.824 1.00 0.00 C ATOM 527 C ALA A 36 7.989 -11.550 5.952 1.00 0.00 C ATOM 528 O ALA A 36 7.479 -12.156 6.895 1.00 0.00 O ATOM 529 CB ALA A 36 10.188 -12.075 4.883 1.00 0.00 C ATOM 0 H ALA A 36 8.871 -11.573 2.868 1.00 0.00 H new ATOM 0 HA ALA A 36 8.485 -13.367 4.955 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.564 -12.379 5.860 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.677 -12.664 4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.401 -11.018 4.725 1.00 0.00 H new ATOM 535 N ARG A 37 7.972 -10.225 5.850 1.00 0.00 N ATOM 536 CA ARG A 37 7.339 -9.389 6.863 1.00 0.00 C ATOM 537 C ARG A 37 5.961 -8.924 6.401 1.00 0.00 C ATOM 538 O ARG A 37 5.334 -8.080 7.041 1.00 0.00 O ATOM 539 CB ARG A 37 8.219 -8.177 7.176 1.00 0.00 C ATOM 540 CG ARG A 37 9.491 -8.528 7.932 1.00 0.00 C ATOM 541 CD ARG A 37 9.243 -8.614 9.430 1.00 0.00 C ATOM 542 NE ARG A 37 10.381 -9.192 10.140 1.00 0.00 N ATOM 543 CZ ARG A 37 10.492 -9.202 11.464 1.00 0.00 C ATOM 544 NH1 ARG A 37 9.541 -8.668 12.217 1.00 0.00 N ATOM 545 NH2 ARG A 37 11.558 -9.747 12.037 1.00 0.00 N ATOM 0 H ARG A 37 8.389 -9.707 5.076 1.00 0.00 H new ATOM 0 HA ARG A 37 7.218 -9.986 7.767 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.486 -7.681 6.243 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.643 -7.462 7.763 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.879 -9.481 7.571 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.254 -7.776 7.731 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.039 -7.617 9.822 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.355 -9.217 9.616 1.00 0.00 H new ATOM 0 HE ARG A 37 11.131 -9.611 9.590 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.721 -8.248 11.780 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.629 -8.677 13.233 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.292 -10.158 11.461 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.643 -9.754 13.053 1.00 0.00 H new ATOM 559 N GLU A 38 5.497 -9.480 5.286 1.00 0.00 N ATOM 560 CA GLU A 38 4.194 -9.121 4.739 1.00 0.00 C ATOM 561 C GLU A 38 4.015 -7.606 4.711 1.00 0.00 C ATOM 562 O GLU A 38 3.038 -7.075 5.238 1.00 0.00 O ATOM 563 CB GLU A 38 3.076 -9.762 5.563 1.00 0.00 C ATOM 564 CG GLU A 38 3.089 -11.281 5.528 1.00 0.00 C ATOM 565 CD GLU A 38 2.098 -11.896 6.498 1.00 0.00 C ATOM 566 OE1 GLU A 38 2.209 -11.623 7.712 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.211 -12.649 6.044 1.00 0.00 O ATOM 0 H GLU A 38 6.004 -10.180 4.744 1.00 0.00 H new ATOM 0 HA GLU A 38 4.142 -9.495 3.717 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.162 -9.430 6.598 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.114 -9.407 5.193 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.860 -11.619 4.517 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.092 -11.638 5.764 1.00 0.00 H new ATOM 574 N VAL A 39 4.967 -6.915 4.091 1.00 0.00 N ATOM 575 CA VAL A 39 4.915 -5.461 3.993 1.00 0.00 C ATOM 576 C VAL A 39 5.130 -4.999 2.556 1.00 0.00 C ATOM 577 O VAL A 39 5.335 -5.814 1.656 1.00 0.00 O ATOM 578 CB VAL A 39 5.972 -4.799 4.897 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.098 -5.553 6.212 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.313 -4.728 4.184 1.00 0.00 C ATOM 0 H VAL A 39 5.783 -7.339 3.649 1.00 0.00 H new ATOM 0 HA VAL A 39 3.922 -5.157 4.325 1.00 0.00 H new ATOM 0 HB VAL A 39 5.649 -3.782 5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.849 -5.071 6.837 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.138 -5.547 6.728 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.397 -6.582 6.014 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.048 -4.258 4.837 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.644 -5.735 3.931 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.209 -4.140 3.272 1.00 0.00 H new ATOM 590 N CYS A 40 5.083 -3.688 2.349 1.00 0.00 N ATOM 591 CA CYS A 40 5.273 -3.117 1.020 1.00 0.00 C ATOM 592 C CYS A 40 5.890 -1.725 1.110 1.00 0.00 C ATOM 593 O CYS A 40 5.304 -0.810 1.690 1.00 0.00 O ATOM 594 CB CYS A 40 3.939 -3.049 0.276 1.00 0.00 C ATOM 595 SG CYS A 40 3.079 -4.635 0.156 1.00 0.00 S ATOM 0 H CYS A 40 4.915 -3.001 3.084 1.00 0.00 H new ATOM 0 HA CYS A 40 5.956 -3.763 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.290 -2.333 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.115 -2.666 -0.729 1.00 0.00 H new ATOM 0 HG CYS A 40 3.167 -5.263 1.291 1.00 0.00 H new ATOM 601 N LEU A 41 7.077 -1.572 0.534 1.00 0.00 N ATOM 602 CA LEU A 41 7.776 -0.292 0.550 1.00 0.00 C ATOM 603 C LEU A 41 7.093 0.713 -0.373 1.00 0.00 C ATOM 604 O LEU A 41 7.153 0.589 -1.596 1.00 0.00 O ATOM 605 CB LEU A 41 9.235 -0.479 0.128 1.00 0.00 C ATOM 606 CG LEU A 41 10.173 0.693 0.419 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.799 0.546 1.797 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.251 0.791 -0.650 1.00 0.00 C ATOM 0 H LEU A 41 7.576 -2.319 0.050 1.00 0.00 H new ATOM 0 HA LEU A 41 7.746 0.097 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.626 -1.365 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.260 -0.681 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 41 9.589 1.613 0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.463 1.389 1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.014 0.525 2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.369 -0.382 1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.909 1.631 -0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.832 -0.131 -0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.785 0.944 -1.623 1.00 0.00 H new ATOM 620 N VAL A 42 6.446 1.710 0.222 1.00 0.00 N ATOM 621 CA VAL A 42 5.755 2.739 -0.546 1.00 0.00 C ATOM 622 C VAL A 42 6.455 4.087 -0.415 1.00 0.00 C ATOM 623 O VAL A 42 7.053 4.388 0.618 1.00 0.00 O ATOM 624 CB VAL A 42 4.290 2.887 -0.094 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.576 3.938 -0.932 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.570 1.550 -0.174 1.00 0.00 C ATOM 0 H VAL A 42 6.386 1.827 1.233 1.00 0.00 H new ATOM 0 HA VAL A 42 5.776 2.423 -1.589 1.00 0.00 H new ATOM 0 HB VAL A 42 4.280 3.217 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.542 4.029 -0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.080 4.898 -0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.594 3.641 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.536 1.674 0.149 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.588 1.188 -1.202 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.069 0.829 0.474 1.00 0.00 H new ATOM 636 N GLN A 43 6.376 4.893 -1.469 1.00 0.00 N ATOM 637 CA GLN A 43 7.003 6.210 -1.471 1.00 0.00 C ATOM 638 C GLN A 43 5.952 7.313 -1.415 1.00 0.00 C ATOM 639 O GLN A 43 4.849 7.162 -1.941 1.00 0.00 O ATOM 640 CB GLN A 43 7.874 6.381 -2.717 1.00 0.00 C ATOM 641 CG GLN A 43 8.371 7.803 -2.921 1.00 0.00 C ATOM 642 CD GLN A 43 8.732 8.094 -4.364 1.00 0.00 C ATOM 643 OE1 GLN A 43 9.070 7.188 -5.126 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.661 9.363 -4.748 1.00 0.00 N ATOM 0 H GLN A 43 5.885 4.658 -2.331 1.00 0.00 H new ATOM 0 HA GLN A 43 7.631 6.287 -0.584 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.732 5.712 -2.645 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.303 6.075 -3.594 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.602 8.503 -2.595 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.244 7.973 -2.291 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.376 10.082 -4.083 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.891 9.619 -5.708 1.00 0.00 H new ATOM 653 N PHE A 44 6.301 8.423 -0.773 1.00 0.00 N ATOM 654 CA PHE A 44 5.387 9.553 -0.647 1.00 0.00 C ATOM 655 C PHE A 44 5.847 10.724 -1.509 1.00 0.00 C ATOM 656 O PHE A 44 7.005 10.787 -1.922 1.00 0.00 O ATOM 657 CB PHE A 44 5.283 9.991 0.816 1.00 0.00 C ATOM 658 CG PHE A 44 4.999 8.860 1.762 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.942 7.994 1.530 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.788 8.662 2.883 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.678 6.953 2.399 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.529 7.622 3.756 1.00 0.00 C ATOM 663 CZ PHE A 44 4.473 6.766 3.513 1.00 0.00 C ATOM 0 H PHE A 44 7.210 8.564 -0.332 1.00 0.00 H new ATOM 0 HA PHE A 44 4.404 9.234 -0.994 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.215 10.474 1.109 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.494 10.738 0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.318 8.135 0.660 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.616 9.328 3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.851 6.286 2.207 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.152 7.479 4.627 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.269 5.952 4.193 1.00 0.00 H new ATOM 673 N GLU A 45 4.931 11.649 -1.778 1.00 0.00 N ATOM 674 CA GLU A 45 5.243 12.818 -2.592 1.00 0.00 C ATOM 675 C GLU A 45 6.528 13.487 -2.115 1.00 0.00 C ATOM 676 O GLU A 45 7.205 14.173 -2.881 1.00 0.00 O ATOM 677 CB GLU A 45 4.087 13.820 -2.550 1.00 0.00 C ATOM 678 CG GLU A 45 2.758 13.235 -2.996 1.00 0.00 C ATOM 679 CD GLU A 45 2.814 12.661 -4.398 1.00 0.00 C ATOM 680 OE1 GLU A 45 3.463 13.278 -5.267 1.00 0.00 O ATOM 681 OE2 GLU A 45 2.208 11.592 -4.625 1.00 0.00 O ATOM 0 H GLU A 45 3.968 11.612 -1.445 1.00 0.00 H new ATOM 0 HA GLU A 45 5.388 12.484 -3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.984 14.201 -1.534 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.332 14.671 -3.186 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.458 12.453 -2.299 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.992 14.010 -2.955 1.00 0.00 H new ATOM 688 N ASP A 46 6.858 13.282 -0.844 1.00 0.00 N ATOM 689 CA ASP A 46 8.062 13.864 -0.264 1.00 0.00 C ATOM 690 C ASP A 46 9.240 12.901 -0.375 1.00 0.00 C ATOM 691 O ASP A 46 10.004 12.727 0.575 1.00 0.00 O ATOM 692 CB ASP A 46 7.822 14.229 1.202 1.00 0.00 C ATOM 693 CG ASP A 46 6.466 14.868 1.425 1.00 0.00 C ATOM 694 OD1 ASP A 46 5.452 14.142 1.370 1.00 0.00 O ATOM 695 OD2 ASP A 46 6.418 16.096 1.653 1.00 0.00 O ATOM 0 H ASP A 46 6.308 12.717 -0.196 1.00 0.00 H new ATOM 0 HA ASP A 46 8.303 14.769 -0.821 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.902 13.331 1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.602 14.913 1.535 1.00 0.00 H new ATOM 700 N ASP A 47 9.379 12.276 -1.539 1.00 0.00 N ATOM 701 CA ASP A 47 10.463 11.330 -1.774 1.00 0.00 C ATOM 702 C ASP A 47 10.716 10.474 -0.537 1.00 0.00 C ATOM 703 O ASP A 47 11.822 9.975 -0.331 1.00 0.00 O ATOM 704 CB ASP A 47 11.741 12.073 -2.166 1.00 0.00 C ATOM 705 CG ASP A 47 11.526 13.022 -3.328 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.003 12.576 -4.370 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.881 14.212 -3.195 1.00 0.00 O ATOM 0 H ASP A 47 8.754 12.408 -2.335 1.00 0.00 H new ATOM 0 HA ASP A 47 10.168 10.674 -2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.110 12.633 -1.307 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.512 11.349 -2.430 1.00 0.00 H new ATOM 712 N SER A 48 9.683 10.311 0.284 1.00 0.00 N ATOM 713 CA SER A 48 9.795 9.520 1.504 1.00 0.00 C ATOM 714 C SER A 48 9.462 8.055 1.234 1.00 0.00 C ATOM 715 O SER A 48 8.296 7.689 1.096 1.00 0.00 O ATOM 716 CB SER A 48 8.864 10.075 2.584 1.00 0.00 C ATOM 717 OG SER A 48 9.487 11.126 3.302 1.00 0.00 O ATOM 0 H SER A 48 8.760 10.716 0.127 1.00 0.00 H new ATOM 0 HA SER A 48 10.825 9.582 1.855 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.945 10.439 2.125 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.583 9.277 3.271 1.00 0.00 H new ATOM 0 HG SER A 48 9.791 11.815 2.675 1.00 0.00 H new ATOM 723 N GLN A 49 10.497 7.224 1.161 1.00 0.00 N ATOM 724 CA GLN A 49 10.315 5.800 0.907 1.00 0.00 C ATOM 725 C GLN A 49 10.531 4.988 2.180 1.00 0.00 C ATOM 726 O GLN A 49 11.627 4.977 2.742 1.00 0.00 O ATOM 727 CB GLN A 49 11.278 5.328 -0.184 1.00 0.00 C ATOM 728 CG GLN A 49 11.482 6.343 -1.296 1.00 0.00 C ATOM 729 CD GLN A 49 12.580 5.939 -2.261 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.089 4.819 -2.206 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.950 6.851 -3.152 1.00 0.00 N ATOM 0 H GLN A 49 11.469 7.512 1.274 1.00 0.00 H new ATOM 0 HA GLN A 49 9.290 5.645 0.569 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.243 5.099 0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.900 4.401 -0.615 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.549 6.467 -1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.726 7.311 -0.859 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.501 7.767 -3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.684 6.636 -3.827 1.00 0.00 H new ATOM 740 N PHE A 50 9.481 4.310 2.629 1.00 0.00 N ATOM 741 CA PHE A 50 9.556 3.496 3.837 1.00 0.00 C ATOM 742 C PHE A 50 8.799 2.183 3.656 1.00 0.00 C ATOM 743 O PHE A 50 8.148 1.964 2.634 1.00 0.00 O ATOM 744 CB PHE A 50 8.987 4.264 5.032 1.00 0.00 C ATOM 745 CG PHE A 50 9.586 3.855 6.347 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.834 4.319 6.729 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.900 3.008 7.202 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.388 3.944 7.939 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.448 2.629 8.413 1.00 0.00 C ATOM 750 CZ PHE A 50 10.694 3.099 8.782 1.00 0.00 C ATOM 0 H PHE A 50 8.568 4.308 2.175 1.00 0.00 H new ATOM 0 HA PHE A 50 10.605 3.268 4.026 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.154 5.330 4.881 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.908 4.113 5.071 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.381 4.981 6.074 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.925 2.639 6.919 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.363 4.312 8.224 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.903 1.967 9.070 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.124 2.806 9.728 1.00 0.00 H new ATOM 760 N LEU A 51 8.891 1.312 4.654 1.00 0.00 N ATOM 761 CA LEU A 51 8.216 0.019 4.607 1.00 0.00 C ATOM 762 C LEU A 51 6.830 0.105 5.236 1.00 0.00 C ATOM 763 O LEU A 51 6.696 0.272 6.448 1.00 0.00 O ATOM 764 CB LEU A 51 9.051 -1.041 5.327 1.00 0.00 C ATOM 765 CG LEU A 51 10.276 -1.558 4.572 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.172 -2.366 5.498 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.850 -2.396 3.375 1.00 0.00 C ATOM 0 H LEU A 51 9.426 1.477 5.506 1.00 0.00 H new ATOM 0 HA LEU A 51 8.103 -0.266 3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.384 -0.627 6.279 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.406 -1.889 5.556 1.00 0.00 H new ATOM 0 HG LEU A 51 10.843 -0.701 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.039 -2.726 4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.505 -1.736 6.323 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.615 -3.216 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.735 -2.756 2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.261 -3.246 3.718 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.249 -1.787 2.700 1.00 0.00 H new ATOM 779 N VAL A 52 5.799 -0.011 4.404 1.00 0.00 N ATOM 780 CA VAL A 52 4.422 0.050 4.879 1.00 0.00 C ATOM 781 C VAL A 52 3.786 -1.335 4.901 1.00 0.00 C ATOM 782 O VAL A 52 3.688 -2.002 3.869 1.00 0.00 O ATOM 783 CB VAL A 52 3.567 0.982 4.001 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.206 1.217 4.640 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.288 2.300 3.764 1.00 0.00 C ATOM 0 H VAL A 52 5.892 -0.148 3.397 1.00 0.00 H new ATOM 0 HA VAL A 52 4.454 0.447 5.894 1.00 0.00 H new ATOM 0 HB VAL A 52 3.411 0.501 3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.615 1.878 4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.688 0.265 4.754 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.338 1.677 5.619 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.669 2.946 3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.476 2.789 4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.236 2.111 3.260 1.00 0.00 H new ATOM 795 N LEU A 53 3.354 -1.764 6.082 1.00 0.00 N ATOM 796 CA LEU A 53 2.726 -3.071 6.239 1.00 0.00 C ATOM 797 C LEU A 53 1.688 -3.310 5.147 1.00 0.00 C ATOM 798 O LEU A 53 1.315 -2.391 4.419 1.00 0.00 O ATOM 799 CB LEU A 53 2.070 -3.181 7.616 1.00 0.00 C ATOM 800 CG LEU A 53 3.011 -3.092 8.817 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.227 -2.810 10.090 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.818 -4.374 8.959 1.00 0.00 C ATOM 0 H LEU A 53 3.427 -1.225 6.945 1.00 0.00 H new ATOM 0 HA LEU A 53 3.501 -3.833 6.151 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.324 -2.391 7.705 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.537 -4.130 7.667 1.00 0.00 H new ATOM 0 HG LEU A 53 3.704 -2.267 8.651 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.914 -2.750 10.934 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.695 -1.864 9.987 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.510 -3.613 10.261 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.482 -4.292 9.819 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.141 -5.216 9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.410 -4.533 8.057 1.00 0.00 H new ATOM 814 N TRP A 54 1.224 -4.550 5.041 1.00 0.00 N ATOM 815 CA TRP A 54 0.227 -4.910 4.040 1.00 0.00 C ATOM 816 C TRP A 54 -1.149 -4.378 4.426 1.00 0.00 C ATOM 817 O TRP A 54 -1.894 -3.882 3.580 1.00 0.00 O ATOM 818 CB TRP A 54 0.170 -6.429 3.870 1.00 0.00 C ATOM 819 CG TRP A 54 1.233 -6.965 2.959 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.319 -6.290 2.481 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.309 -8.288 2.416 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.066 -7.113 1.673 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.469 -8.344 1.618 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.512 -9.430 2.528 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.847 -9.497 0.936 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.889 -10.574 1.850 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.048 -10.601 1.063 1.00 0.00 C ATOM 0 H TRP A 54 1.522 -5.323 5.636 1.00 0.00 H new ATOM 0 HA TRP A 54 0.519 -4.456 3.093 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.268 -6.901 4.848 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.808 -6.707 3.478 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.556 -5.260 2.705 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.926 -6.850 1.192 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.382 -9.419 3.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.739 -9.520 0.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.280 -11.462 1.928 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.316 -11.511 0.546 1.00 0.00 H new ATOM 838 N LYS A 55 -1.481 -4.483 5.708 1.00 0.00 N ATOM 839 CA LYS A 55 -2.767 -4.010 6.207 1.00 0.00 C ATOM 840 C LYS A 55 -2.843 -2.487 6.159 1.00 0.00 C ATOM 841 O LYS A 55 -3.787 -1.921 5.607 1.00 0.00 O ATOM 842 CB LYS A 55 -2.991 -4.497 7.640 1.00 0.00 C ATOM 843 CG LYS A 55 -1.884 -4.095 8.600 1.00 0.00 C ATOM 844 CD LYS A 55 -1.993 -4.840 9.920 1.00 0.00 C ATOM 845 CE LYS A 55 -0.728 -4.687 10.751 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.741 -5.573 11.948 1.00 0.00 N ATOM 0 H LYS A 55 -0.877 -4.892 6.421 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.549 -4.416 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.939 -4.101 8.005 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.080 -5.583 7.636 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.915 -4.299 8.145 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.931 -3.021 8.782 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.847 -4.463 10.483 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.179 -5.897 9.729 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.141 -4.920 10.136 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.625 -3.649 11.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.138 -5.440 12.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.556 -5.334 12.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.814 -6.565 11.645 1.00 0.00 H new ATOM 860 N ASP A 56 -1.844 -1.831 6.737 1.00 0.00 N ATOM 861 CA ASP A 56 -1.797 -0.374 6.758 1.00 0.00 C ATOM 862 C ASP A 56 -2.135 0.200 5.385 1.00 0.00 C ATOM 863 O ASP A 56 -2.708 1.285 5.279 1.00 0.00 O ATOM 864 CB ASP A 56 -0.413 0.107 7.198 1.00 0.00 C ATOM 865 CG ASP A 56 -0.075 -0.322 8.613 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.425 -1.461 8.987 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.541 0.481 9.344 1.00 0.00 O ATOM 0 H ASP A 56 -1.055 -2.285 7.198 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.540 -0.021 7.473 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.339 -0.284 6.513 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.371 1.194 7.131 1.00 0.00 H new ATOM 872 N ILE A 57 -1.776 -0.534 4.338 1.00 0.00 N ATOM 873 CA ILE A 57 -2.041 -0.098 2.973 1.00 0.00 C ATOM 874 C ILE A 57 -3.509 -0.292 2.609 1.00 0.00 C ATOM 875 O ILE A 57 -4.092 -1.343 2.875 1.00 0.00 O ATOM 876 CB ILE A 57 -1.168 -0.860 1.958 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.315 -0.652 2.272 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.484 -0.406 0.541 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.192 -1.804 1.835 1.00 0.00 C ATOM 0 H ILE A 57 -1.301 -1.434 4.409 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.794 0.963 2.928 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.391 -1.924 2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.657 0.260 1.783 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.433 -0.502 3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.859 -0.954 -0.164 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.534 -0.600 0.322 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.286 0.662 0.448 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.230 -1.588 2.089 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.876 -2.715 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.103 -1.940 0.757 1.00 0.00 H new ATOM 891 N SER A 58 -4.102 0.729 1.998 1.00 0.00 N ATOM 892 CA SER A 58 -5.503 0.672 1.599 1.00 0.00 C ATOM 893 C SER A 58 -5.635 0.646 0.079 1.00 0.00 C ATOM 894 O SER A 58 -4.870 1.281 -0.647 1.00 0.00 O ATOM 895 CB SER A 58 -6.266 1.870 2.168 1.00 0.00 C ATOM 896 OG SER A 58 -7.622 1.853 1.757 1.00 0.00 O ATOM 0 H SER A 58 -3.634 1.606 1.769 1.00 0.00 H new ATOM 0 HA SER A 58 -5.932 -0.247 1.999 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.213 1.855 3.257 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.794 2.796 1.838 1.00 0.00 H new ATOM 0 HG SER A 58 -8.088 2.628 2.135 1.00 0.00 H new ATOM 902 N PRO A 59 -6.629 -0.107 -0.415 1.00 0.00 N ATOM 903 CA PRO A 59 -6.886 -0.235 -1.852 1.00 0.00 C ATOM 904 C PRO A 59 -7.428 1.054 -2.461 1.00 0.00 C ATOM 905 O PRO A 59 -8.405 1.620 -1.972 1.00 0.00 O ATOM 906 CB PRO A 59 -7.938 -1.344 -1.927 1.00 0.00 C ATOM 907 CG PRO A 59 -8.625 -1.305 -0.606 1.00 0.00 C ATOM 908 CD PRO A 59 -7.580 -0.890 0.392 1.00 0.00 C ATOM 0 HA PRO A 59 -5.976 -0.453 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.639 -1.170 -2.743 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.477 -2.316 -2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.455 -0.599 -0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.040 -2.281 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.008 -0.294 1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.100 -1.753 0.854 1.00 0.00 H new