USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 486 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 32 MET CE :methyl -162:sc= -0.0182 (180deg=-0.0112) USER MOD Set 1.2: A 58 MET CE :methyl 155:sc= -0.905 (180deg=-2.06) USER MOD Set 1.3: A 59 ASN : amide:sc= -0.487 X(o=-1.4,f=-1.3) USER MOD Set 2.1: A 2 SER OG : rot 32:sc= 0.295 USER MOD Set 2.2: A 12 GLN : amide:sc= -0.232 K(o=0.063,f=-2.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 38:sc= 1.05 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 20 GLN : amide:sc= -0.468 K(o=-0.47,f=-1.4) USER MOD Single : A 22 MET CE :methyl 175:sc= -9.65! (180deg=-10!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -126:sc= -0.261 (180deg=-2.61!) USER MOD Single : A 31 ASN : amide:sc= -0.0286 K(o=-0.029,f=-1.1) USER MOD Single : A 34 TYR OH : rot -110:sc= 1.36 USER MOD Single : A 39 CYS SG : rot 89:sc= -0.0949 USER MOD Single : A 44 ASN :FLIP amide:sc= -1.06 F(o=-1.9,f=-1.1) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 99:sc= -0.398 USER MOD Single : A 54 GLN : amide:sc= -0.186 K(o=-0.19,f=-1.6!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= -0.0499 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.833 9.168 8.557 1.00 0.00 N ATOM 2 CA GLY A 1 -20.653 9.846 7.284 1.00 0.00 C ATOM 3 C GLY A 1 -20.205 11.294 7.492 1.00 0.00 C ATOM 4 O GLY A 1 -19.245 11.552 8.216 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.137 8.188 8.388 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.934 9.167 9.080 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.557 9.664 9.115 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.912 9.315 6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.587 9.828 6.723 1.00 0.00 H new ATOM 8 N SER A 2 -20.922 12.200 6.845 1.00 0.00 N ATOM 9 CA SER A 2 -20.611 13.616 6.950 1.00 0.00 C ATOM 10 C SER A 2 -21.872 14.448 6.713 1.00 0.00 C ATOM 11 O SER A 2 -22.385 14.500 5.596 1.00 0.00 O ATOM 12 CB SER A 2 -19.518 14.014 5.956 1.00 0.00 C ATOM 13 OG SER A 2 -18.213 13.877 6.514 1.00 0.00 O ATOM 0 H SER A 2 -21.718 11.982 6.246 1.00 0.00 H new ATOM 0 HA SER A 2 -20.239 13.811 7.956 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.597 13.394 5.063 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.672 15.047 5.642 1.00 0.00 H new ATOM 0 HG SER A 2 -18.206 13.133 7.152 1.00 0.00 H new ATOM 19 N SER A 3 -22.336 15.079 7.782 1.00 0.00 N ATOM 20 CA SER A 3 -23.528 15.906 7.705 1.00 0.00 C ATOM 21 C SER A 3 -23.434 16.847 6.502 1.00 0.00 C ATOM 22 O SER A 3 -22.352 17.326 6.166 1.00 0.00 O ATOM 23 CB SER A 3 -23.725 16.709 8.992 1.00 0.00 C ATOM 24 OG SER A 3 -24.943 17.449 8.978 1.00 0.00 O ATOM 0 H SER A 3 -21.907 15.034 8.707 1.00 0.00 H new ATOM 0 HA SER A 3 -24.391 15.252 7.581 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.722 16.032 9.846 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.887 17.393 9.125 1.00 0.00 H new ATOM 0 HG SER A 3 -25.033 17.947 9.817 1.00 0.00 H new ATOM 30 N GLY A 4 -24.583 17.083 5.885 1.00 0.00 N ATOM 31 CA GLY A 4 -24.645 17.958 4.727 1.00 0.00 C ATOM 32 C GLY A 4 -24.667 19.428 5.150 1.00 0.00 C ATOM 33 O GLY A 4 -25.368 19.796 6.092 1.00 0.00 O ATOM 0 H GLY A 4 -25.478 16.683 6.166 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.786 17.775 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.537 17.731 4.143 1.00 0.00 H new ATOM 37 N SER A 5 -23.892 20.229 4.434 1.00 0.00 N ATOM 38 CA SER A 5 -23.814 21.651 4.724 1.00 0.00 C ATOM 39 C SER A 5 -23.504 22.430 3.444 1.00 0.00 C ATOM 40 O SER A 5 -22.343 22.562 3.059 1.00 0.00 O ATOM 41 CB SER A 5 -22.755 21.939 5.790 1.00 0.00 C ATOM 42 OG SER A 5 -21.444 21.603 5.344 1.00 0.00 O ATOM 0 H SER A 5 -23.312 19.921 3.653 1.00 0.00 H new ATOM 0 HA SER A 5 -24.780 21.974 5.114 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.787 22.995 6.057 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.987 21.374 6.693 1.00 0.00 H new ATOM 0 HG SER A 5 -21.351 21.835 4.396 1.00 0.00 H new ATOM 48 N SER A 6 -24.563 22.925 2.819 1.00 0.00 N ATOM 49 CA SER A 6 -24.418 23.687 1.591 1.00 0.00 C ATOM 50 C SER A 6 -23.709 25.012 1.877 1.00 0.00 C ATOM 51 O SER A 6 -24.274 25.896 2.518 1.00 0.00 O ATOM 52 CB SER A 6 -25.778 23.943 0.938 1.00 0.00 C ATOM 53 OG SER A 6 -25.735 23.764 -0.475 1.00 0.00 O ATOM 0 H SER A 6 -25.524 22.813 3.141 1.00 0.00 H new ATOM 0 HA SER A 6 -23.815 23.103 0.896 1.00 0.00 H new ATOM 0 HB2 SER A 6 -26.519 23.268 1.366 1.00 0.00 H new ATOM 0 HB3 SER A 6 -26.104 24.958 1.165 1.00 0.00 H new ATOM 0 HG SER A 6 -26.623 23.935 -0.854 1.00 0.00 H new ATOM 59 N GLY A 7 -22.481 25.107 1.388 1.00 0.00 N ATOM 60 CA GLY A 7 -21.689 26.309 1.583 1.00 0.00 C ATOM 61 C GLY A 7 -20.198 26.020 1.394 1.00 0.00 C ATOM 62 O GLY A 7 -19.612 25.247 2.150 1.00 0.00 O ATOM 0 H GLY A 7 -22.015 24.371 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.007 27.077 0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.862 26.705 2.584 1.00 0.00 H new ATOM 66 N ARG A 8 -19.629 26.657 0.382 1.00 0.00 N ATOM 67 CA ARG A 8 -18.218 26.478 0.084 1.00 0.00 C ATOM 68 C ARG A 8 -17.914 25.002 -0.181 1.00 0.00 C ATOM 69 O ARG A 8 -18.689 24.127 0.202 1.00 0.00 O ATOM 70 CB ARG A 8 -17.344 26.972 1.239 1.00 0.00 C ATOM 71 CG ARG A 8 -16.576 28.235 0.843 1.00 0.00 C ATOM 72 CD ARG A 8 -17.374 29.493 1.191 1.00 0.00 C ATOM 73 NE ARG A 8 -16.454 30.633 1.407 1.00 0.00 N ATOM 74 CZ ARG A 8 -15.739 31.215 0.435 1.00 0.00 C ATOM 75 NH1 ARG A 8 -15.833 30.769 -0.825 1.00 0.00 N ATOM 76 NH2 ARG A 8 -14.930 32.244 0.723 1.00 0.00 N ATOM 0 H ARG A 8 -20.119 27.298 -0.242 1.00 0.00 H new ATOM 0 HA ARG A 8 -17.990 27.065 -0.806 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -17.967 27.179 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -16.642 26.190 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -15.615 28.256 1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -16.366 28.217 -0.226 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -18.071 29.725 0.386 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -17.969 29.320 2.088 1.00 0.00 H new ATOM 0 HE ARG A 8 -16.359 30.998 2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -16.449 29.986 -1.044 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.289 31.212 -1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.859 32.584 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.386 32.687 -0.017 1.00 0.00 H new ATOM 90 N PRO A 9 -16.755 24.765 -0.850 1.00 0.00 N ATOM 91 CA PRO A 9 -16.339 23.410 -1.171 1.00 0.00 C ATOM 92 C PRO A 9 -15.809 22.691 0.072 1.00 0.00 C ATOM 93 O PRO A 9 -14.729 23.011 0.565 1.00 0.00 O ATOM 94 CB PRO A 9 -15.290 23.567 -2.259 1.00 0.00 C ATOM 95 CG PRO A 9 -14.821 25.011 -2.181 1.00 0.00 C ATOM 96 CD PRO A 9 -15.812 25.776 -1.319 1.00 0.00 C ATOM 0 HA PRO A 9 -17.164 22.788 -1.519 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.460 22.878 -2.103 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.709 23.345 -3.240 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.820 25.065 -1.752 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.764 25.449 -3.178 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.313 26.269 -0.485 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.318 26.553 -1.892 1.00 0.00 H new ATOM 104 N ALA A 10 -16.594 21.732 0.542 1.00 0.00 N ATOM 105 CA ALA A 10 -16.217 20.965 1.717 1.00 0.00 C ATOM 106 C ALA A 10 -15.292 19.821 1.298 1.00 0.00 C ATOM 107 O ALA A 10 -15.381 19.324 0.177 1.00 0.00 O ATOM 108 CB ALA A 10 -17.477 20.466 2.427 1.00 0.00 C ATOM 0 H ALA A 10 -17.489 21.469 0.130 1.00 0.00 H new ATOM 0 HA ALA A 10 -15.670 21.589 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -17.194 19.891 3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -18.086 21.318 2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -18.050 19.833 1.749 1.00 0.00 H new ATOM 114 N ARG A 11 -14.424 19.436 2.223 1.00 0.00 N ATOM 115 CA ARG A 11 -13.483 18.359 1.964 1.00 0.00 C ATOM 116 C ARG A 11 -12.560 18.160 3.168 1.00 0.00 C ATOM 117 O ARG A 11 -12.003 19.122 3.693 1.00 0.00 O ATOM 118 CB ARG A 11 -12.636 18.654 0.724 1.00 0.00 C ATOM 119 CG ARG A 11 -12.902 17.626 -0.378 1.00 0.00 C ATOM 120 CD ARG A 11 -11.912 17.792 -1.532 1.00 0.00 C ATOM 121 NE ARG A 11 -12.238 19.009 -2.309 1.00 0.00 N ATOM 122 CZ ARG A 11 -11.468 19.505 -3.287 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.323 18.891 -3.615 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.844 20.614 -3.938 1.00 0.00 N ATOM 0 H ARG A 11 -14.353 19.851 3.152 1.00 0.00 H new ATOM 0 HA ARG A 11 -14.059 17.450 1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.861 19.655 0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.579 18.642 0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.823 16.619 0.032 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.921 17.740 -0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.896 17.860 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.947 16.917 -2.180 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.103 19.501 -2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.038 18.046 -3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.737 19.269 -4.360 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.716 21.081 -3.689 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.258 20.992 -4.683 1.00 0.00 H new ATOM 138 N GLN A 12 -12.427 16.904 3.570 1.00 0.00 N ATOM 139 CA GLN A 12 -11.581 16.567 4.702 1.00 0.00 C ATOM 140 C GLN A 12 -10.129 16.400 4.248 1.00 0.00 C ATOM 141 O GLN A 12 -9.699 15.294 3.927 1.00 0.00 O ATOM 142 CB GLN A 12 -12.084 15.305 5.405 1.00 0.00 C ATOM 143 CG GLN A 12 -13.323 15.605 6.250 1.00 0.00 C ATOM 144 CD GLN A 12 -14.595 15.116 5.553 1.00 0.00 C ATOM 145 OE1 GLN A 12 -14.556 14.442 4.537 1.00 0.00 O ATOM 146 NE2 GLN A 12 -15.720 15.492 6.154 1.00 0.00 N ATOM 0 H GLN A 12 -12.891 16.108 3.132 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.625 17.386 5.420 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -12.321 14.542 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.296 14.899 6.040 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.229 15.123 7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -13.393 16.678 6.431 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -15.681 16.056 7.003 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.622 15.216 5.766 1.00 0.00 H new ATOM 155 N VAL A 13 -9.415 17.516 4.237 1.00 0.00 N ATOM 156 CA VAL A 13 -8.020 17.507 3.828 1.00 0.00 C ATOM 157 C VAL A 13 -7.178 16.844 4.919 1.00 0.00 C ATOM 158 O VAL A 13 -7.181 17.287 6.067 1.00 0.00 O ATOM 159 CB VAL A 13 -7.562 18.930 3.501 1.00 0.00 C ATOM 160 CG1 VAL A 13 -6.048 18.983 3.290 1.00 0.00 C ATOM 161 CG2 VAL A 13 -8.306 19.479 2.282 1.00 0.00 C ATOM 0 H VAL A 13 -9.776 18.432 4.504 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.892 16.921 2.918 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.804 19.564 4.354 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.748 20.005 3.059 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.542 18.653 4.197 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.773 18.329 2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.962 20.491 2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.110 18.842 1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.377 19.495 2.486 1.00 0.00 H new ATOM 171 N ARG A 14 -6.476 15.792 4.523 1.00 0.00 N ATOM 172 CA ARG A 14 -5.631 15.063 5.453 1.00 0.00 C ATOM 173 C ARG A 14 -4.548 14.293 4.695 1.00 0.00 C ATOM 174 O ARG A 14 -4.827 13.663 3.676 1.00 0.00 O ATOM 175 CB ARG A 14 -6.452 14.081 6.291 1.00 0.00 C ATOM 176 CG ARG A 14 -6.294 14.369 7.785 1.00 0.00 C ATOM 177 CD ARG A 14 -5.091 13.621 8.364 1.00 0.00 C ATOM 178 NE ARG A 14 -3.999 14.575 8.664 1.00 0.00 N ATOM 179 CZ ARG A 14 -2.904 14.264 9.370 1.00 0.00 C ATOM 180 NH1 ARG A 14 -2.748 13.024 9.854 1.00 0.00 N ATOM 181 NH2 ARG A 14 -1.965 15.193 9.594 1.00 0.00 N ATOM 0 H ARG A 14 -6.475 15.427 3.570 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.167 15.791 6.118 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.504 14.151 6.013 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.133 13.061 6.078 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.170 15.441 7.941 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.200 14.073 8.314 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.383 13.093 9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.744 12.869 7.655 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.086 15.528 8.311 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.463 12.317 9.685 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.914 12.788 10.392 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.084 16.137 9.227 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.131 14.956 10.132 1.00 0.00 H new ATOM 195 N ARG A 15 -3.334 14.370 5.221 1.00 0.00 N ATOM 196 CA ARG A 15 -2.208 13.688 4.606 1.00 0.00 C ATOM 197 C ARG A 15 -2.468 12.182 4.545 1.00 0.00 C ATOM 198 O ARG A 15 -2.748 11.555 5.565 1.00 0.00 O ATOM 199 CB ARG A 15 -0.916 13.945 5.385 1.00 0.00 C ATOM 200 CG ARG A 15 0.312 13.609 4.537 1.00 0.00 C ATOM 201 CD ARG A 15 0.681 14.777 3.620 1.00 0.00 C ATOM 202 NE ARG A 15 1.748 14.365 2.680 1.00 0.00 N ATOM 203 CZ ARG A 15 2.265 15.162 1.735 1.00 0.00 C ATOM 204 NH1 ARG A 15 1.817 16.417 1.598 1.00 0.00 N ATOM 205 NH2 ARG A 15 3.231 14.704 0.927 1.00 0.00 N ATOM 0 H ARG A 15 -3.106 14.894 6.066 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.094 14.081 3.596 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.875 14.990 5.693 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.910 13.344 6.294 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.154 13.373 5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.113 12.720 3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.197 15.106 3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.017 15.626 4.216 1.00 0.00 H new ATOM 0 HE ARG A 15 2.112 13.415 2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.082 16.766 2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.211 17.023 0.879 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.573 13.749 1.031 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.624 15.311 0.208 1.00 0.00 H new ATOM 219 N LEU A 16 -2.365 11.644 3.338 1.00 0.00 N ATOM 220 CA LEU A 16 -2.586 10.223 3.130 1.00 0.00 C ATOM 221 C LEU A 16 -3.907 9.815 3.787 1.00 0.00 C ATOM 222 O LEU A 16 -4.616 10.656 4.337 1.00 0.00 O ATOM 223 CB LEU A 16 -1.382 9.417 3.620 1.00 0.00 C ATOM 224 CG LEU A 16 -0.485 8.823 2.532 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.971 9.250 2.728 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.633 7.302 2.469 1.00 0.00 C ATOM 0 H LEU A 16 -2.131 12.167 2.494 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.677 10.003 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.773 10.061 4.254 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.746 8.603 4.248 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.809 9.218 1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.587 8.814 1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.041 10.337 2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.324 8.904 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.015 6.905 1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.351 6.869 3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.669 7.046 2.246 1.00 0.00 H new ATOM 238 N GLU A 17 -4.197 8.525 3.706 1.00 0.00 N ATOM 239 CA GLU A 17 -5.420 7.996 4.285 1.00 0.00 C ATOM 240 C GLU A 17 -5.092 6.983 5.384 1.00 0.00 C ATOM 241 O GLU A 17 -5.659 7.039 6.474 1.00 0.00 O ATOM 242 CB GLU A 17 -6.310 7.369 3.209 1.00 0.00 C ATOM 243 CG GLU A 17 -6.635 8.381 2.109 1.00 0.00 C ATOM 244 CD GLU A 17 -7.624 9.436 2.609 1.00 0.00 C ATOM 245 OE1 GLU A 17 -8.693 9.022 3.106 1.00 0.00 O ATOM 246 OE2 GLU A 17 -7.288 10.634 2.484 1.00 0.00 O ATOM 0 H GLU A 17 -3.606 7.831 3.248 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.974 8.821 4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.808 6.504 2.776 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.234 7.008 3.661 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.718 8.866 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.055 7.864 1.246 1.00 0.00 H new ATOM 253 N PHE A 18 -4.178 6.080 5.058 1.00 0.00 N ATOM 254 CA PHE A 18 -3.768 5.056 6.004 1.00 0.00 C ATOM 255 C PHE A 18 -4.967 4.229 6.471 1.00 0.00 C ATOM 256 O PHE A 18 -5.226 3.150 5.941 1.00 0.00 O ATOM 257 CB PHE A 18 -3.160 5.778 7.209 1.00 0.00 C ATOM 258 CG PHE A 18 -3.176 4.956 8.499 1.00 0.00 C ATOM 259 CD1 PHE A 18 -2.809 3.646 8.476 1.00 0.00 C ATOM 260 CD2 PHE A 18 -3.557 5.535 9.669 1.00 0.00 C ATOM 261 CE1 PHE A 18 -2.824 2.884 9.674 1.00 0.00 C ATOM 262 CE2 PHE A 18 -3.571 4.772 10.867 1.00 0.00 C ATOM 263 CZ PHE A 18 -3.205 3.463 10.844 1.00 0.00 C ATOM 0 H PHE A 18 -3.710 6.036 4.153 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.055 4.379 5.534 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.130 6.049 6.976 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.705 6.707 7.376 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.506 3.186 7.547 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.849 6.575 9.687 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.533 1.844 9.656 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.873 5.232 11.796 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.217 2.883 11.755 1.00 0.00 H new ATOM 273 N ASN A 19 -5.667 4.767 7.460 1.00 0.00 N ATOM 274 CA ASN A 19 -6.832 4.092 8.005 1.00 0.00 C ATOM 275 C ASN A 19 -7.621 3.445 6.865 1.00 0.00 C ATOM 276 O ASN A 19 -7.858 2.238 6.876 1.00 0.00 O ATOM 277 CB ASN A 19 -7.757 5.080 8.718 1.00 0.00 C ATOM 278 CG ASN A 19 -7.388 5.207 10.198 1.00 0.00 C ATOM 279 OD1 ASN A 19 -6.576 6.028 10.593 1.00 0.00 O ATOM 280 ND2 ASN A 19 -8.026 4.351 10.990 1.00 0.00 N ATOM 0 H ASN A 19 -5.449 5.662 7.897 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.485 3.343 8.717 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.691 6.056 8.238 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.791 4.748 8.625 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.848 4.356 11.994 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.694 3.690 10.593 1.00 0.00 H new ATOM 287 N GLN A 20 -8.006 4.277 5.907 1.00 0.00 N ATOM 288 CA GLN A 20 -8.763 3.801 4.762 1.00 0.00 C ATOM 289 C GLN A 20 -8.034 2.634 4.092 1.00 0.00 C ATOM 290 O GLN A 20 -8.654 1.632 3.738 1.00 0.00 O ATOM 291 CB GLN A 20 -9.018 4.933 3.765 1.00 0.00 C ATOM 292 CG GLN A 20 -9.670 6.133 4.453 1.00 0.00 C ATOM 293 CD GLN A 20 -10.887 5.701 5.273 1.00 0.00 C ATOM 294 OE1 GLN A 20 -11.614 4.788 4.918 1.00 0.00 O ATOM 295 NE2 GLN A 20 -11.068 6.407 6.386 1.00 0.00 N ATOM 0 H GLN A 20 -7.808 5.277 5.901 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.732 3.445 5.113 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.077 5.239 3.308 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.662 4.576 2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.945 6.622 5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.973 6.865 3.705 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.421 7.159 6.624 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -11.854 6.196 7.001 1.00 0.00 H new ATOM 304 N ALA A 21 -6.729 2.802 3.939 1.00 0.00 N ATOM 305 CA ALA A 21 -5.910 1.775 3.318 1.00 0.00 C ATOM 306 C ALA A 21 -6.099 0.455 4.069 1.00 0.00 C ATOM 307 O ALA A 21 -6.288 -0.593 3.453 1.00 0.00 O ATOM 308 CB ALA A 21 -4.450 2.230 3.297 1.00 0.00 C ATOM 0 H ALA A 21 -6.218 3.634 4.234 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.216 1.613 2.284 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.835 1.460 2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.365 3.155 2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.107 2.400 4.318 1.00 0.00 H new ATOM 314 N MET A 22 -6.040 0.549 5.390 1.00 0.00 N ATOM 315 CA MET A 22 -6.202 -0.625 6.231 1.00 0.00 C ATOM 316 C MET A 22 -7.527 -1.331 5.938 1.00 0.00 C ATOM 317 O MET A 22 -7.577 -2.557 5.857 1.00 0.00 O ATOM 318 CB MET A 22 -6.160 -0.208 7.703 1.00 0.00 C ATOM 319 CG MET A 22 -4.849 0.510 8.031 1.00 0.00 C ATOM 320 SD MET A 22 -3.461 -0.509 7.562 1.00 0.00 S ATOM 321 CE MET A 22 -3.525 -1.735 8.858 1.00 0.00 C ATOM 0 H MET A 22 -5.882 1.419 5.898 1.00 0.00 H new ATOM 0 HA MET A 22 -5.388 -1.318 6.017 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.003 0.447 7.924 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.266 -1.088 8.337 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.805 1.463 7.504 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.804 0.733 9.097 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.777 -2.505 8.668 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.321 -1.261 9.818 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.516 -2.189 8.881 1.00 0.00 H new ATOM 331 N ASP A 23 -8.569 -0.526 5.788 1.00 0.00 N ATOM 332 CA ASP A 23 -9.891 -1.058 5.506 1.00 0.00 C ATOM 333 C ASP A 23 -9.836 -1.900 4.230 1.00 0.00 C ATOM 334 O ASP A 23 -10.334 -3.025 4.202 1.00 0.00 O ATOM 335 CB ASP A 23 -10.903 0.068 5.286 1.00 0.00 C ATOM 336 CG ASP A 23 -12.005 0.164 6.344 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.944 -0.639 7.300 1.00 0.00 O ATOM 338 OD2 ASP A 23 -12.882 1.038 6.172 1.00 0.00 O ATOM 0 H ASP A 23 -8.524 0.491 5.857 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.201 -1.660 6.360 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.367 1.017 5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.368 -0.068 4.310 1.00 0.00 H new ATOM 343 N ASP A 24 -9.226 -1.323 3.205 1.00 0.00 N ATOM 344 CA ASP A 24 -9.100 -2.007 1.928 1.00 0.00 C ATOM 345 C ASP A 24 -8.463 -3.380 2.151 1.00 0.00 C ATOM 346 O ASP A 24 -8.995 -4.395 1.704 1.00 0.00 O ATOM 347 CB ASP A 24 -8.204 -1.220 0.969 1.00 0.00 C ATOM 348 CG ASP A 24 -7.735 -1.998 -0.262 1.00 0.00 C ATOM 349 OD1 ASP A 24 -6.701 -2.689 -0.138 1.00 0.00 O ATOM 350 OD2 ASP A 24 -8.422 -1.884 -1.300 1.00 0.00 O ATOM 0 H ASP A 24 -8.814 -0.390 3.232 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.096 -2.102 1.496 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.744 -0.333 0.636 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.328 -0.873 1.517 1.00 0.00 H new ATOM 355 N PHE A 25 -7.333 -3.368 2.843 1.00 0.00 N ATOM 356 CA PHE A 25 -6.618 -4.600 3.130 1.00 0.00 C ATOM 357 C PHE A 25 -7.470 -5.541 3.985 1.00 0.00 C ATOM 358 O PHE A 25 -7.457 -6.754 3.780 1.00 0.00 O ATOM 359 CB PHE A 25 -5.361 -4.216 3.913 1.00 0.00 C ATOM 360 CG PHE A 25 -4.315 -3.468 3.084 1.00 0.00 C ATOM 361 CD1 PHE A 25 -3.857 -4.007 1.923 1.00 0.00 C ATOM 362 CD2 PHE A 25 -3.844 -2.265 3.507 1.00 0.00 C ATOM 363 CE1 PHE A 25 -2.886 -3.314 1.153 1.00 0.00 C ATOM 364 CE2 PHE A 25 -2.874 -1.571 2.737 1.00 0.00 C ATOM 365 CZ PHE A 25 -2.415 -2.110 1.576 1.00 0.00 C ATOM 0 H PHE A 25 -6.895 -2.525 3.213 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.376 -5.115 2.200 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.649 -3.595 4.761 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.908 -5.120 4.320 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.232 -4.962 1.586 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.208 -1.837 4.429 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.521 -3.743 0.231 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.501 -0.615 3.073 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.677 -1.582 0.990 1.00 0.00 H new ATOM 375 N LYS A 26 -8.189 -4.946 4.925 1.00 0.00 N ATOM 376 CA LYS A 26 -9.045 -5.716 5.812 1.00 0.00 C ATOM 377 C LYS A 26 -10.044 -6.521 4.978 1.00 0.00 C ATOM 378 O LYS A 26 -10.274 -7.699 5.245 1.00 0.00 O ATOM 379 CB LYS A 26 -9.704 -4.803 6.847 1.00 0.00 C ATOM 380 CG LYS A 26 -8.818 -4.648 8.085 1.00 0.00 C ATOM 381 CD LYS A 26 -8.546 -6.005 8.738 1.00 0.00 C ATOM 382 CE LYS A 26 -8.404 -5.865 10.254 1.00 0.00 C ATOM 383 NZ LYS A 26 -8.387 -7.198 10.899 1.00 0.00 N ATOM 0 H LYS A 26 -8.197 -3.940 5.092 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.455 -6.433 6.383 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.893 -3.824 6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.671 -5.214 7.137 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.874 -4.179 7.805 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.302 -3.986 8.803 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.359 -6.693 8.507 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.636 -6.437 8.322 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.485 -5.328 10.491 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.230 -5.274 10.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.290 -7.084 11.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.275 -7.697 10.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.584 -7.750 10.534 1.00 0.00 H new ATOM 397 N THR A 27 -10.610 -5.853 3.984 1.00 0.00 N ATOM 398 CA THR A 27 -11.578 -6.491 3.109 1.00 0.00 C ATOM 399 C THR A 27 -10.872 -7.419 2.118 1.00 0.00 C ATOM 400 O THR A 27 -11.386 -8.487 1.787 1.00 0.00 O ATOM 401 CB THR A 27 -12.401 -5.393 2.432 1.00 0.00 C ATOM 402 OG1 THR A 27 -13.685 -5.496 3.041 1.00 0.00 O ATOM 403 CG2 THR A 27 -12.664 -5.685 0.954 1.00 0.00 C ATOM 0 H THR A 27 -10.417 -4.876 3.765 1.00 0.00 H new ATOM 0 HA THR A 27 -12.260 -7.127 3.673 1.00 0.00 H new ATOM 0 HB THR A 27 -11.881 -4.440 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 27 -14.282 -4.818 2.661 1.00 0.00 H new ATOM 0 HG21 THR A 27 -13.252 -4.875 0.522 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.715 -5.767 0.425 1.00 0.00 H new ATOM 0 HG23 THR A 27 -13.214 -6.622 0.860 1.00 0.00 H new ATOM 411 N MET A 28 -9.705 -6.978 1.672 1.00 0.00 N ATOM 412 CA MET A 28 -8.923 -7.755 0.726 1.00 0.00 C ATOM 413 C MET A 28 -8.459 -9.073 1.350 1.00 0.00 C ATOM 414 O MET A 28 -8.602 -10.134 0.746 1.00 0.00 O ATOM 415 CB MET A 28 -7.705 -6.943 0.282 1.00 0.00 C ATOM 416 CG MET A 28 -8.128 -5.724 -0.541 1.00 0.00 C ATOM 417 SD MET A 28 -7.802 -6.013 -2.272 1.00 0.00 S ATOM 418 CE MET A 28 -6.019 -6.103 -2.240 1.00 0.00 C ATOM 0 H MET A 28 -9.282 -6.092 1.949 1.00 0.00 H new ATOM 0 HA MET A 28 -9.551 -7.984 -0.135 1.00 0.00 H new ATOM 0 HB2 MET A 28 -7.142 -6.618 1.157 1.00 0.00 H new ATOM 0 HB3 MET A 28 -7.040 -7.572 -0.309 1.00 0.00 H new ATOM 0 HG2 MET A 28 -9.189 -5.524 -0.391 1.00 0.00 H new ATOM 0 HG3 MET A 28 -7.586 -4.841 -0.203 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.606 -5.395 -2.959 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.660 -5.857 -1.241 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.701 -7.112 -2.501 1.00 0.00 H new ATOM 428 N PHE A 29 -7.912 -8.961 2.552 1.00 0.00 N ATOM 429 CA PHE A 29 -7.426 -10.130 3.264 1.00 0.00 C ATOM 430 C PHE A 29 -7.941 -10.148 4.705 1.00 0.00 C ATOM 431 O PHE A 29 -7.408 -9.450 5.567 1.00 0.00 O ATOM 432 CB PHE A 29 -5.899 -10.040 3.282 1.00 0.00 C ATOM 433 CG PHE A 29 -5.256 -10.099 1.895 1.00 0.00 C ATOM 434 CD1 PHE A 29 -5.347 -9.031 1.058 1.00 0.00 C ATOM 435 CD2 PHE A 29 -4.592 -11.218 1.500 1.00 0.00 C ATOM 436 CE1 PHE A 29 -4.750 -9.085 -0.229 1.00 0.00 C ATOM 437 CE2 PHE A 29 -3.995 -11.272 0.212 1.00 0.00 C ATOM 438 CZ PHE A 29 -4.087 -10.205 -0.625 1.00 0.00 C ATOM 0 H PHE A 29 -7.795 -8.079 3.050 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.774 -11.037 2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.606 -9.109 3.768 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.504 -10.855 3.889 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.873 -8.142 1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.518 -12.066 2.165 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.822 -8.237 -0.894 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.468 -12.161 -0.102 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.634 -10.246 -1.604 1.00 0.00 H new ATOM 448 N PRO A 30 -8.998 -10.974 4.927 1.00 0.00 N ATOM 449 CA PRO A 30 -9.591 -11.091 6.249 1.00 0.00 C ATOM 450 C PRO A 30 -8.702 -11.922 7.177 1.00 0.00 C ATOM 451 O PRO A 30 -8.818 -11.832 8.398 1.00 0.00 O ATOM 452 CB PRO A 30 -10.955 -11.719 6.013 1.00 0.00 C ATOM 453 CG PRO A 30 -10.889 -12.355 4.634 1.00 0.00 C ATOM 454 CD PRO A 30 -9.655 -11.815 3.931 1.00 0.00 C ATOM 0 HA PRO A 30 -9.691 -10.129 6.752 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.179 -12.464 6.776 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.744 -10.968 6.059 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.837 -13.441 4.716 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.787 -12.121 4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.001 -12.623 3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.924 -11.241 3.044 1.00 0.00 H new ATOM 462 N ASN A 31 -7.835 -12.712 6.561 1.00 0.00 N ATOM 463 CA ASN A 31 -6.927 -13.559 7.317 1.00 0.00 C ATOM 464 C ASN A 31 -5.717 -12.733 7.760 1.00 0.00 C ATOM 465 O ASN A 31 -4.997 -13.124 8.678 1.00 0.00 O ATOM 466 CB ASN A 31 -6.418 -14.721 6.462 1.00 0.00 C ATOM 467 CG ASN A 31 -5.804 -15.816 7.337 1.00 0.00 C ATOM 468 OD1 ASN A 31 -6.213 -16.051 8.462 1.00 0.00 O ATOM 469 ND2 ASN A 31 -4.801 -16.471 6.758 1.00 0.00 N ATOM 0 H ASN A 31 -7.742 -12.784 5.548 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.470 -13.954 8.176 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.240 -15.135 5.878 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.675 -14.357 5.753 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.325 -17.221 7.259 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.509 -16.223 5.813 1.00 0.00 H new ATOM 476 N MET A 32 -5.531 -11.607 7.087 1.00 0.00 N ATOM 477 CA MET A 32 -4.421 -10.723 7.400 1.00 0.00 C ATOM 478 C MET A 32 -4.641 -10.020 8.741 1.00 0.00 C ATOM 479 O MET A 32 -5.763 -9.973 9.245 1.00 0.00 O ATOM 480 CB MET A 32 -4.272 -9.678 6.293 1.00 0.00 C ATOM 481 CG MET A 32 -2.901 -9.781 5.622 1.00 0.00 C ATOM 482 SD MET A 32 -2.951 -10.996 4.316 1.00 0.00 S ATOM 483 CE MET A 32 -1.877 -12.241 5.011 1.00 0.00 C ATOM 0 H MET A 32 -6.130 -11.287 6.326 1.00 0.00 H new ATOM 0 HA MET A 32 -3.513 -11.322 7.470 1.00 0.00 H new ATOM 0 HB2 MET A 32 -5.056 -9.817 5.549 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.402 -8.680 6.711 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.611 -8.811 5.217 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.146 -10.057 6.358 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.539 -12.912 4.221 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.014 -11.761 5.473 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.421 -12.812 5.764 1.00 0.00 H new ATOM 493 N ASP A 33 -3.553 -9.490 9.281 1.00 0.00 N ATOM 494 CA ASP A 33 -3.614 -8.792 10.554 1.00 0.00 C ATOM 495 C ASP A 33 -3.201 -7.333 10.350 1.00 0.00 C ATOM 496 O ASP A 33 -2.435 -7.022 9.439 1.00 0.00 O ATOM 497 CB ASP A 33 -2.657 -9.416 11.571 1.00 0.00 C ATOM 498 CG ASP A 33 -3.325 -9.981 12.826 1.00 0.00 C ATOM 499 OD1 ASP A 33 -3.851 -9.160 13.608 1.00 0.00 O ATOM 500 OD2 ASP A 33 -3.296 -11.222 12.974 1.00 0.00 O ATOM 0 H ASP A 33 -2.625 -9.530 8.860 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.635 -8.863 10.929 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.102 -10.216 11.082 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.930 -8.662 11.873 1.00 0.00 H new ATOM 505 N TYR A 34 -3.726 -6.476 11.213 1.00 0.00 N ATOM 506 CA TYR A 34 -3.422 -5.057 11.139 1.00 0.00 C ATOM 507 C TYR A 34 -1.931 -4.803 11.372 1.00 0.00 C ATOM 508 O TYR A 34 -1.400 -3.777 10.953 1.00 0.00 O ATOM 509 CB TYR A 34 -4.222 -4.395 12.262 1.00 0.00 C ATOM 510 CG TYR A 34 -4.432 -2.891 12.074 1.00 0.00 C ATOM 511 CD1 TYR A 34 -5.387 -2.433 11.189 1.00 0.00 C ATOM 512 CD2 TYR A 34 -3.666 -1.993 12.788 1.00 0.00 C ATOM 513 CE1 TYR A 34 -5.585 -1.018 11.012 1.00 0.00 C ATOM 514 CE2 TYR A 34 -3.863 -0.577 12.611 1.00 0.00 C ATOM 515 CZ TYR A 34 -4.813 -0.160 11.731 1.00 0.00 C ATOM 516 OH TYR A 34 -4.999 1.177 11.564 1.00 0.00 O ATOM 0 H TYR A 34 -4.361 -6.737 11.968 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.676 -4.661 10.156 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -5.195 -4.881 12.336 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -3.708 -4.564 13.208 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -5.986 -3.136 10.629 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.918 -2.352 13.480 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -6.330 -0.646 10.324 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.270 0.137 13.164 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.225 1.559 11.100 1.00 0.00 H new ATOM 526 N ASP A 35 -1.299 -5.756 12.041 1.00 0.00 N ATOM 527 CA ASP A 35 0.120 -5.649 12.336 1.00 0.00 C ATOM 528 C ASP A 35 0.925 -6.143 11.132 1.00 0.00 C ATOM 529 O ASP A 35 2.017 -5.645 10.865 1.00 0.00 O ATOM 530 CB ASP A 35 0.498 -6.509 13.543 1.00 0.00 C ATOM 531 CG ASP A 35 0.676 -5.741 14.854 1.00 0.00 C ATOM 532 OD1 ASP A 35 1.262 -4.638 14.791 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.223 -6.273 15.890 1.00 0.00 O ATOM 0 H ASP A 35 -1.744 -6.606 12.387 1.00 0.00 H new ATOM 0 HA ASP A 35 0.341 -4.604 12.555 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.272 -7.267 13.685 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.426 -7.035 13.319 1.00 0.00 H new ATOM 538 N ILE A 36 0.353 -7.116 10.438 1.00 0.00 N ATOM 539 CA ILE A 36 1.004 -7.683 9.269 1.00 0.00 C ATOM 540 C ILE A 36 0.772 -6.766 8.066 1.00 0.00 C ATOM 541 O ILE A 36 1.718 -6.384 7.380 1.00 0.00 O ATOM 542 CB ILE A 36 0.540 -9.124 9.043 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.445 -9.883 10.368 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.443 -9.839 8.036 1.00 0.00 C ATOM 545 CD1 ILE A 36 1.795 -9.901 11.088 1.00 0.00 C ATOM 0 H ILE A 36 -0.554 -7.526 10.663 1.00 0.00 H new ATOM 0 HA ILE A 36 2.081 -7.740 9.423 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.462 -9.097 8.615 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.305 -9.416 11.006 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.114 -10.905 10.183 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.091 -10.861 7.894 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.416 -9.310 7.083 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.466 -9.856 8.413 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.699 -10.447 12.027 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.537 -10.391 10.458 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.111 -8.878 11.293 1.00 0.00 H new ATOM 557 N ILE A 37 -0.494 -6.440 7.847 1.00 0.00 N ATOM 558 CA ILE A 37 -0.863 -5.576 6.739 1.00 0.00 C ATOM 559 C ILE A 37 0.039 -4.340 6.740 1.00 0.00 C ATOM 560 O ILE A 37 0.627 -3.995 5.716 1.00 0.00 O ATOM 561 CB ILE A 37 -2.356 -5.247 6.790 1.00 0.00 C ATOM 562 CG1 ILE A 37 -3.202 -6.513 6.638 1.00 0.00 C ATOM 563 CG2 ILE A 37 -2.720 -4.186 5.750 1.00 0.00 C ATOM 564 CD1 ILE A 37 -4.493 -6.412 7.453 1.00 0.00 C ATOM 0 H ILE A 37 -1.277 -6.759 8.418 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.705 -6.086 5.789 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.579 -4.826 7.770 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.443 -6.669 5.587 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.628 -7.380 6.966 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.787 -3.971 5.808 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.155 -3.275 5.947 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.478 -4.555 4.753 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.075 -7.325 7.327 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.249 -6.280 8.507 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.076 -5.559 7.106 1.00 0.00 H new ATOM 576 N GLU A 38 0.121 -3.707 7.901 1.00 0.00 N ATOM 577 CA GLU A 38 0.941 -2.517 8.049 1.00 0.00 C ATOM 578 C GLU A 38 2.421 -2.868 7.879 1.00 0.00 C ATOM 579 O GLU A 38 3.147 -2.180 7.164 1.00 0.00 O ATOM 580 CB GLU A 38 0.689 -1.841 9.398 1.00 0.00 C ATOM 581 CG GLU A 38 -0.689 -1.178 9.430 1.00 0.00 C ATOM 582 CD GLU A 38 -0.619 0.203 10.086 1.00 0.00 C ATOM 583 OE1 GLU A 38 0.117 1.053 9.540 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.302 0.377 11.118 1.00 0.00 O ATOM 0 H GLU A 38 -0.367 -3.996 8.748 1.00 0.00 H new ATOM 0 HA GLU A 38 0.663 -1.809 7.268 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.760 -2.579 10.197 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.460 -1.094 9.584 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.074 -1.083 8.415 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.388 -1.810 9.978 1.00 0.00 H new ATOM 591 N CYS A 39 2.823 -3.938 8.549 1.00 0.00 N ATOM 592 CA CYS A 39 4.203 -4.388 8.481 1.00 0.00 C ATOM 593 C CYS A 39 4.673 -4.278 7.030 1.00 0.00 C ATOM 594 O CYS A 39 5.706 -3.672 6.752 1.00 0.00 O ATOM 595 CB CYS A 39 4.361 -5.809 9.027 1.00 0.00 C ATOM 596 SG CYS A 39 4.929 -5.752 10.766 1.00 0.00 S ATOM 0 H CYS A 39 2.218 -4.506 9.141 1.00 0.00 H new ATOM 0 HA CYS A 39 4.827 -3.755 9.112 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.411 -6.340 8.963 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.077 -6.363 8.420 1.00 0.00 H new ATOM 0 HG CYS A 39 3.899 -5.700 11.557 1.00 0.00 H new ATOM 602 N VAL A 40 3.892 -4.875 6.141 1.00 0.00 N ATOM 603 CA VAL A 40 4.216 -4.852 4.725 1.00 0.00 C ATOM 604 C VAL A 40 4.222 -3.404 4.231 1.00 0.00 C ATOM 605 O VAL A 40 5.166 -2.974 3.569 1.00 0.00 O ATOM 606 CB VAL A 40 3.242 -5.743 3.951 1.00 0.00 C ATOM 607 CG1 VAL A 40 3.719 -5.956 2.512 1.00 0.00 C ATOM 608 CG2 VAL A 40 3.039 -7.082 4.664 1.00 0.00 C ATOM 0 H VAL A 40 3.036 -5.378 6.374 1.00 0.00 H new ATOM 0 HA VAL A 40 5.213 -5.258 4.555 1.00 0.00 H new ATOM 0 HB VAL A 40 2.279 -5.233 3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.009 -6.593 1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.789 -4.993 2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.699 -6.434 2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.343 -7.696 4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.995 -7.599 4.747 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.635 -6.906 5.661 1.00 0.00 H new ATOM 618 N LEU A 41 3.159 -2.691 4.573 1.00 0.00 N ATOM 619 CA LEU A 41 3.030 -1.301 4.172 1.00 0.00 C ATOM 620 C LEU A 41 4.352 -0.575 4.432 1.00 0.00 C ATOM 621 O LEU A 41 4.897 0.069 3.537 1.00 0.00 O ATOM 622 CB LEU A 41 1.827 -0.654 4.862 1.00 0.00 C ATOM 623 CG LEU A 41 0.457 -0.972 4.260 1.00 0.00 C ATOM 624 CD1 LEU A 41 -0.660 -0.281 5.044 1.00 0.00 C ATOM 625 CD2 LEU A 41 0.417 -0.620 2.772 1.00 0.00 C ATOM 0 H LEU A 41 2.379 -3.050 5.123 1.00 0.00 H new ATOM 0 HA LEU A 41 2.831 -1.230 3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.823 -0.963 5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.965 0.427 4.850 1.00 0.00 H new ATOM 0 HG LEU A 41 0.289 -2.046 4.341 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.623 -0.524 4.595 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.645 -0.624 6.078 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.509 0.798 5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.568 -0.856 2.369 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.616 0.444 2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.174 -1.197 2.241 1.00 0.00 H new ATOM 637 N ARG A 42 4.829 -0.703 5.662 1.00 0.00 N ATOM 638 CA ARG A 42 6.076 -0.068 6.051 1.00 0.00 C ATOM 639 C ARG A 42 7.263 -0.799 5.421 1.00 0.00 C ATOM 640 O ARG A 42 8.165 -0.169 4.871 1.00 0.00 O ATOM 641 CB ARG A 42 6.239 -0.060 7.572 1.00 0.00 C ATOM 642 CG ARG A 42 4.954 0.407 8.259 1.00 0.00 C ATOM 643 CD ARG A 42 5.267 1.336 9.434 1.00 0.00 C ATOM 644 NE ARG A 42 4.010 1.782 10.075 1.00 0.00 N ATOM 645 CZ ARG A 42 3.930 2.246 11.330 1.00 0.00 C ATOM 646 NH1 ARG A 42 5.034 2.328 12.085 1.00 0.00 N ATOM 647 NH2 ARG A 42 2.746 2.627 11.829 1.00 0.00 N ATOM 0 H ARG A 42 4.374 -1.237 6.402 1.00 0.00 H new ATOM 0 HA ARG A 42 6.049 0.962 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.498 -1.060 7.919 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.063 0.597 7.849 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.321 0.926 7.539 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.392 -0.457 8.614 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.892 0.818 10.161 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.833 2.199 9.085 1.00 0.00 H new ATOM 0 HE ARG A 42 3.151 1.733 9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.935 2.037 11.705 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.974 2.681 13.040 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.906 2.564 11.254 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.685 2.980 12.784 1.00 0.00 H new ATOM 661 N ALA A 43 7.225 -2.120 5.524 1.00 0.00 N ATOM 662 CA ALA A 43 8.287 -2.944 4.971 1.00 0.00 C ATOM 663 C ALA A 43 8.533 -2.543 3.515 1.00 0.00 C ATOM 664 O ALA A 43 9.675 -2.520 3.059 1.00 0.00 O ATOM 665 CB ALA A 43 7.913 -4.421 5.114 1.00 0.00 C ATOM 0 H ALA A 43 6.476 -2.640 5.982 1.00 0.00 H new ATOM 0 HA ALA A 43 9.218 -2.788 5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.709 -5.040 4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.778 -4.662 6.168 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.985 -4.615 4.576 1.00 0.00 H new ATOM 671 N ASN A 44 7.443 -2.237 2.827 1.00 0.00 N ATOM 672 CA ASN A 44 7.526 -1.838 1.432 1.00 0.00 C ATOM 673 C ASN A 44 7.702 -0.320 1.350 1.00 0.00 C ATOM 674 O ASN A 44 8.202 0.197 0.353 1.00 0.00 O ATOM 675 CB ASN A 44 6.249 -2.207 0.676 1.00 0.00 C ATOM 676 CG ASN A 44 6.194 -3.710 0.394 1.00 0.00 C ATOM 677 OD1 ASN A 44 6.010 -4.458 1.478 1.00 0.00 O flip ATOM 678 ND2 ASN A 44 6.310 -4.160 -0.734 1.00 0.00 N flip ATOM 0 H ASN A 44 6.498 -2.257 3.209 1.00 0.00 H new ATOM 0 HA ASN A 44 8.373 -2.357 0.983 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.378 -1.911 1.260 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.206 -1.655 -0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.449 -3.529 -1.523 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.268 -5.167 -0.888 1.00 0.00 H new ATOM 685 N SER A 45 7.281 0.351 2.412 1.00 0.00 N ATOM 686 CA SER A 45 7.386 1.799 2.473 1.00 0.00 C ATOM 687 C SER A 45 6.244 2.439 1.681 1.00 0.00 C ATOM 688 O SER A 45 6.409 2.776 0.509 1.00 0.00 O ATOM 689 CB SER A 45 8.737 2.276 1.937 1.00 0.00 C ATOM 690 OG SER A 45 9.383 3.170 2.839 1.00 0.00 O ATOM 0 H SER A 45 6.866 -0.082 3.237 1.00 0.00 H new ATOM 0 HA SER A 45 7.312 2.105 3.517 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.380 1.415 1.757 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.592 2.771 0.977 1.00 0.00 H new ATOM 0 HG SER A 45 10.243 3.451 2.462 1.00 0.00 H new ATOM 696 N GLY A 46 5.112 2.589 2.353 1.00 0.00 N ATOM 697 CA GLY A 46 3.943 3.184 1.726 1.00 0.00 C ATOM 698 C GLY A 46 3.822 2.747 0.265 1.00 0.00 C ATOM 699 O GLY A 46 4.280 3.448 -0.636 1.00 0.00 O ATOM 0 H GLY A 46 4.979 2.309 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.046 2.893 2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.011 4.271 1.780 1.00 0.00 H new ATOM 703 N ALA A 47 3.204 1.590 0.076 1.00 0.00 N ATOM 704 CA ALA A 47 3.017 1.052 -1.261 1.00 0.00 C ATOM 705 C ALA A 47 1.956 -0.050 -1.218 1.00 0.00 C ATOM 706 O ALA A 47 2.262 -1.199 -0.905 1.00 0.00 O ATOM 707 CB ALA A 47 4.357 0.550 -1.801 1.00 0.00 C ATOM 0 H ALA A 47 2.827 1.011 0.826 1.00 0.00 H new ATOM 0 HA ALA A 47 2.661 1.826 -1.941 1.00 0.00 H new ATOM 0 HB1 ALA A 47 4.217 0.146 -2.804 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.067 1.376 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 47 4.744 -0.231 -1.146 1.00 0.00 H new ATOM 713 N VAL A 48 0.731 0.340 -1.539 1.00 0.00 N ATOM 714 CA VAL A 48 -0.377 -0.600 -1.541 1.00 0.00 C ATOM 715 C VAL A 48 -0.182 -1.609 -2.674 1.00 0.00 C ATOM 716 O VAL A 48 -0.086 -2.811 -2.431 1.00 0.00 O ATOM 717 CB VAL A 48 -1.704 0.155 -1.635 1.00 0.00 C ATOM 718 CG1 VAL A 48 -2.888 -0.814 -1.638 1.00 0.00 C ATOM 719 CG2 VAL A 48 -1.835 1.177 -0.504 1.00 0.00 C ATOM 0 H VAL A 48 0.481 1.294 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 48 -0.403 -1.161 -0.607 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.714 0.698 -2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.819 -0.251 -1.706 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.807 -1.485 -2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.883 -1.397 -0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.787 1.700 -0.594 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.793 0.664 0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.019 1.897 -0.567 1.00 0.00 H new ATOM 729 N ASP A 49 -0.128 -1.083 -3.889 1.00 0.00 N ATOM 730 CA ASP A 49 0.054 -1.923 -5.061 1.00 0.00 C ATOM 731 C ASP A 49 1.084 -3.011 -4.748 1.00 0.00 C ATOM 732 O ASP A 49 0.916 -4.162 -5.147 1.00 0.00 O ATOM 733 CB ASP A 49 0.573 -1.108 -6.247 1.00 0.00 C ATOM 734 CG ASP A 49 -0.470 -0.794 -7.322 1.00 0.00 C ATOM 735 OD1 ASP A 49 -1.539 -1.440 -7.281 1.00 0.00 O ATOM 736 OD2 ASP A 49 -0.175 0.086 -8.159 1.00 0.00 O ATOM 0 H ASP A 49 -0.207 -0.086 -4.087 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.912 -2.358 -5.318 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.981 -0.169 -5.873 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.397 -1.652 -6.709 1.00 0.00 H new ATOM 741 N ALA A 50 2.127 -2.607 -4.037 1.00 0.00 N ATOM 742 CA ALA A 50 3.183 -3.533 -3.667 1.00 0.00 C ATOM 743 C ALA A 50 2.733 -4.357 -2.458 1.00 0.00 C ATOM 744 O ALA A 50 2.711 -5.585 -2.513 1.00 0.00 O ATOM 745 CB ALA A 50 4.472 -2.755 -3.394 1.00 0.00 C ATOM 0 H ALA A 50 2.263 -1.651 -3.708 1.00 0.00 H new ATOM 0 HA ALA A 50 3.387 -4.227 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.265 -3.450 -3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.765 -2.210 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.306 -2.050 -2.580 1.00 0.00 H new ATOM 751 N THR A 51 2.385 -3.647 -1.395 1.00 0.00 N ATOM 752 CA THR A 51 1.937 -4.296 -0.175 1.00 0.00 C ATOM 753 C THR A 51 0.904 -5.379 -0.496 1.00 0.00 C ATOM 754 O THR A 51 0.730 -6.323 0.273 1.00 0.00 O ATOM 755 CB THR A 51 1.410 -3.215 0.770 1.00 0.00 C ATOM 756 OG1 THR A 51 2.568 -2.460 1.114 1.00 0.00 O ATOM 757 CG2 THR A 51 0.929 -3.788 2.105 1.00 0.00 C ATOM 0 H THR A 51 2.404 -2.628 -1.353 1.00 0.00 H new ATOM 0 HA THR A 51 2.758 -4.811 0.324 1.00 0.00 H new ATOM 0 HB THR A 51 0.592 -2.680 0.289 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.605 -1.649 0.565 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.565 -2.979 2.738 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.123 -4.499 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.756 -4.294 2.603 1.00 0.00 H new ATOM 765 N ILE A 52 0.247 -5.206 -1.633 1.00 0.00 N ATOM 766 CA ILE A 52 -0.764 -6.156 -2.065 1.00 0.00 C ATOM 767 C ILE A 52 -0.082 -7.452 -2.511 1.00 0.00 C ATOM 768 O ILE A 52 -0.229 -8.488 -1.866 1.00 0.00 O ATOM 769 CB ILE A 52 -1.662 -5.534 -3.136 1.00 0.00 C ATOM 770 CG1 ILE A 52 -2.641 -4.534 -2.518 1.00 0.00 C ATOM 771 CG2 ILE A 52 -2.381 -6.615 -3.945 1.00 0.00 C ATOM 772 CD1 ILE A 52 -3.287 -3.661 -3.595 1.00 0.00 C ATOM 0 H ILE A 52 0.395 -4.422 -2.269 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.425 -6.411 -1.237 1.00 0.00 H new ATOM 0 HB ILE A 52 -1.031 -4.979 -3.830 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -3.414 -5.070 -1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.117 -3.903 -1.800 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.013 -6.145 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.645 -7.253 -4.434 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.998 -7.218 -3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -3.978 -2.959 -3.128 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.513 -3.108 -4.128 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -3.831 -4.293 -4.298 1.00 0.00 H new ATOM 784 N ASP A 53 0.649 -7.350 -3.611 1.00 0.00 N ATOM 785 CA ASP A 53 1.354 -8.500 -4.151 1.00 0.00 C ATOM 786 C ASP A 53 1.961 -9.306 -3.001 1.00 0.00 C ATOM 787 O ASP A 53 1.930 -10.536 -3.016 1.00 0.00 O ATOM 788 CB ASP A 53 2.492 -8.065 -5.076 1.00 0.00 C ATOM 789 CG ASP A 53 2.911 -9.103 -6.119 1.00 0.00 C ATOM 790 OD1 ASP A 53 1.999 -9.763 -6.660 1.00 0.00 O ATOM 791 OD2 ASP A 53 4.134 -9.212 -6.350 1.00 0.00 O ATOM 0 H ASP A 53 0.768 -6.488 -4.143 1.00 0.00 H new ATOM 0 HA ASP A 53 0.640 -9.098 -4.716 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.192 -7.154 -5.593 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.360 -7.814 -4.466 1.00 0.00 H new ATOM 796 N GLN A 54 2.499 -8.580 -2.032 1.00 0.00 N ATOM 797 CA GLN A 54 3.112 -9.213 -0.876 1.00 0.00 C ATOM 798 C GLN A 54 2.140 -10.205 -0.235 1.00 0.00 C ATOM 799 O GLN A 54 2.358 -11.414 -0.285 1.00 0.00 O ATOM 800 CB GLN A 54 3.577 -8.167 0.139 1.00 0.00 C ATOM 801 CG GLN A 54 5.000 -7.697 -0.170 1.00 0.00 C ATOM 802 CD GLN A 54 6.032 -8.551 0.569 1.00 0.00 C ATOM 803 OE1 GLN A 54 5.790 -9.068 1.647 1.00 0.00 O ATOM 804 NE2 GLN A 54 7.193 -8.668 -0.069 1.00 0.00 N ATOM 0 H GLN A 54 2.523 -7.560 -2.023 1.00 0.00 H new ATOM 0 HA GLN A 54 3.992 -9.763 -1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 54 2.898 -7.315 0.125 1.00 0.00 H new ATOM 0 HB3 GLN A 54 3.539 -8.588 1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.180 -7.751 -1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 54 5.113 -6.652 0.120 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.329 -8.209 -0.969 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.948 -9.217 0.342 1.00 0.00 H new ATOM 813 N LEU A 55 1.087 -9.656 0.353 1.00 0.00 N ATOM 814 CA LEU A 55 0.080 -10.478 1.003 1.00 0.00 C ATOM 815 C LEU A 55 -0.443 -11.517 0.010 1.00 0.00 C ATOM 816 O LEU A 55 -0.697 -12.662 0.381 1.00 0.00 O ATOM 817 CB LEU A 55 -1.017 -9.601 1.610 1.00 0.00 C ATOM 818 CG LEU A 55 -0.543 -8.481 2.539 1.00 0.00 C ATOM 819 CD1 LEU A 55 -1.700 -7.552 2.913 1.00 0.00 C ATOM 820 CD2 LEU A 55 0.155 -9.052 3.775 1.00 0.00 C ATOM 0 H LEU A 55 0.909 -8.652 0.393 1.00 0.00 H new ATOM 0 HA LEU A 55 0.517 -11.026 1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.589 -9.154 0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.701 -10.242 2.166 1.00 0.00 H new ATOM 0 HG LEU A 55 0.192 -7.881 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -1.336 -6.765 3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.114 -7.104 2.009 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.475 -8.124 3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.482 -8.235 4.418 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.539 -9.690 4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.020 -9.639 3.466 1.00 0.00 H new ATOM 832 N LEU A 56 -0.588 -11.081 -1.233 1.00 0.00 N ATOM 833 CA LEU A 56 -1.076 -11.959 -2.282 1.00 0.00 C ATOM 834 C LEU A 56 -0.331 -13.294 -2.212 1.00 0.00 C ATOM 835 O LEU A 56 -0.936 -14.334 -1.954 1.00 0.00 O ATOM 836 CB LEU A 56 -0.979 -11.272 -3.645 1.00 0.00 C ATOM 837 CG LEU A 56 -2.256 -10.596 -4.149 1.00 0.00 C ATOM 838 CD1 LEU A 56 -1.954 -9.653 -5.315 1.00 0.00 C ATOM 839 CD2 LEU A 56 -3.319 -11.635 -4.512 1.00 0.00 C ATOM 0 H LEU A 56 -0.376 -10.131 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 56 -2.134 -12.176 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.190 -10.522 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.669 -12.013 -4.382 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.663 -9.988 -3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.879 -9.186 -5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.256 -8.882 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.511 -10.218 -6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -4.216 -11.129 -4.867 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.936 -12.288 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.562 -12.229 -3.631 1.00 0.00 H new ATOM 851 N GLN A 57 0.971 -13.221 -2.445 1.00 0.00 N ATOM 852 CA GLN A 57 1.805 -14.410 -2.411 1.00 0.00 C ATOM 853 C GLN A 57 1.640 -15.137 -1.075 1.00 0.00 C ATOM 854 O GLN A 57 1.263 -16.307 -1.043 1.00 0.00 O ATOM 855 CB GLN A 57 3.272 -14.059 -2.667 1.00 0.00 C ATOM 856 CG GLN A 57 3.685 -14.431 -4.092 1.00 0.00 C ATOM 857 CD GLN A 57 4.835 -13.546 -4.578 1.00 0.00 C ATOM 858 OE1 GLN A 57 6.003 -13.843 -4.391 1.00 0.00 O ATOM 859 NE2 GLN A 57 4.440 -12.445 -5.211 1.00 0.00 N ATOM 0 H GLN A 57 1.469 -12.357 -2.658 1.00 0.00 H new ATOM 0 HA GLN A 57 1.482 -15.079 -3.208 1.00 0.00 H new ATOM 0 HB2 GLN A 57 3.428 -12.992 -2.506 1.00 0.00 H new ATOM 0 HB3 GLN A 57 3.905 -14.585 -1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 57 3.988 -15.478 -4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 57 2.831 -14.325 -4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 57 3.445 -12.256 -5.334 1.00 0.00 H new ATOM 0 HE22 GLN A 57 5.132 -11.789 -5.574 1.00 0.00 H new ATOM 868 N MET A 58 1.930 -14.412 -0.004 1.00 0.00 N ATOM 869 CA MET A 58 1.818 -14.973 1.332 1.00 0.00 C ATOM 870 C MET A 58 0.544 -15.809 1.471 1.00 0.00 C ATOM 871 O MET A 58 0.603 -16.983 1.833 1.00 0.00 O ATOM 872 CB MET A 58 1.802 -13.842 2.361 1.00 0.00 C ATOM 873 CG MET A 58 3.187 -13.206 2.499 1.00 0.00 C ATOM 874 SD MET A 58 3.029 -11.508 3.025 1.00 0.00 S ATOM 875 CE MET A 58 2.052 -11.730 4.502 1.00 0.00 C ATOM 0 H MET A 58 2.242 -13.441 -0.034 1.00 0.00 H new ATOM 0 HA MET A 58 2.676 -15.622 1.506 1.00 0.00 H new ATOM 0 HB2 MET A 58 1.078 -13.084 2.062 1.00 0.00 H new ATOM 0 HB3 MET A 58 1.478 -14.229 3.327 1.00 0.00 H new ATOM 0 HG2 MET A 58 3.783 -13.765 3.221 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.714 -13.253 1.546 1.00 0.00 H new ATOM 0 HE1 MET A 58 2.223 -10.894 5.180 1.00 0.00 H new ATOM 0 HE2 MET A 58 0.996 -11.772 4.237 1.00 0.00 H new ATOM 0 HE3 MET A 58 2.340 -12.660 4.993 1.00 0.00 H new ATOM 885 N ASN A 59 -0.579 -15.170 1.175 1.00 0.00 N ATOM 886 CA ASN A 59 -1.866 -15.840 1.262 1.00 0.00 C ATOM 887 C ASN A 59 -1.898 -17.005 0.271 1.00 0.00 C ATOM 888 O ASN A 59 -2.381 -18.088 0.596 1.00 0.00 O ATOM 889 CB ASN A 59 -3.008 -14.886 0.909 1.00 0.00 C ATOM 890 CG ASN A 59 -4.205 -15.096 1.838 1.00 0.00 C ATOM 891 OD1 ASN A 59 -5.034 -15.968 1.638 1.00 0.00 O ATOM 892 ND2 ASN A 59 -4.250 -14.249 2.863 1.00 0.00 N ATOM 0 H ASN A 59 -0.624 -14.196 0.875 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.994 -16.192 2.285 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -2.662 -13.855 0.984 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -3.313 -15.046 -0.125 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.011 -14.307 3.540 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -3.523 -13.542 2.972 1.00 0.00 H new ATOM 899 N LEU A 60 -1.378 -16.742 -0.919 1.00 0.00 N ATOM 900 CA LEU A 60 -1.342 -17.755 -1.960 1.00 0.00 C ATOM 901 C LEU A 60 -0.698 -19.027 -1.406 1.00 0.00 C ATOM 902 O LEU A 60 -1.367 -20.046 -1.243 1.00 0.00 O ATOM 903 CB LEU A 60 -0.651 -17.211 -3.213 1.00 0.00 C ATOM 904 CG LEU A 60 -1.560 -16.531 -4.239 1.00 0.00 C ATOM 905 CD1 LEU A 60 -0.928 -15.238 -4.759 1.00 0.00 C ATOM 906 CD2 LEU A 60 -1.918 -17.491 -5.375 1.00 0.00 C ATOM 0 H LEU A 60 -0.978 -15.842 -1.185 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.353 -18.019 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.111 -16.496 -2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.134 -18.035 -3.705 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.491 -16.258 -3.743 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.594 -14.774 -5.487 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.765 -14.552 -3.927 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.026 -15.465 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.565 -16.983 -6.090 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.007 -17.817 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.438 -18.358 -4.968 1.00 0.00 H new ATOM 918 N GLU A 61 0.595 -18.926 -1.130 1.00 0.00 N ATOM 919 CA GLU A 61 1.337 -20.056 -0.598 1.00 0.00 C ATOM 920 C GLU A 61 1.412 -21.178 -1.635 1.00 0.00 C ATOM 921 O GLU A 61 0.876 -22.264 -1.420 1.00 0.00 O ATOM 922 CB GLU A 61 0.712 -20.556 0.707 1.00 0.00 C ATOM 923 CG GLU A 61 1.559 -20.144 1.913 1.00 0.00 C ATOM 924 CD GLU A 61 0.903 -20.592 3.221 1.00 0.00 C ATOM 925 OE1 GLU A 61 1.205 -21.727 3.648 1.00 0.00 O ATOM 926 OE2 GLU A 61 0.115 -19.788 3.765 1.00 0.00 O ATOM 0 H GLU A 61 1.147 -18.079 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 61 2.352 -19.727 -0.374 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -0.295 -20.152 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.619 -21.642 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 61 2.553 -20.583 1.831 1.00 0.00 H new ATOM 0 HG3 GLU A 61 1.688 -19.062 1.919 1.00 0.00 H new ATOM 933 N SER A 62 2.082 -20.877 -2.738 1.00 0.00 N ATOM 934 CA SER A 62 2.234 -21.847 -3.809 1.00 0.00 C ATOM 935 C SER A 62 0.892 -22.070 -4.508 1.00 0.00 C ATOM 936 O SER A 62 -0.035 -22.624 -3.918 1.00 0.00 O ATOM 937 CB SER A 62 2.783 -23.173 -3.277 1.00 0.00 C ATOM 938 OG SER A 62 4.092 -23.444 -3.769 1.00 0.00 O ATOM 0 H SER A 62 2.526 -19.975 -2.913 1.00 0.00 H new ATOM 0 HA SER A 62 2.950 -21.451 -4.530 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.804 -23.146 -2.188 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.113 -23.984 -3.563 1.00 0.00 H new ATOM 0 HG SER A 62 4.408 -24.298 -3.406 1.00 0.00 H new ATOM 944 N GLY A 63 0.829 -21.628 -5.755 1.00 0.00 N ATOM 945 CA GLY A 63 -0.385 -21.772 -6.541 1.00 0.00 C ATOM 946 C GLY A 63 -0.145 -21.372 -7.998 1.00 0.00 C ATOM 947 O GLY A 63 0.784 -20.624 -8.295 1.00 0.00 O ATOM 0 H GLY A 63 1.600 -21.170 -6.241 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.731 -22.804 -6.496 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.174 -21.152 -6.115 1.00 0.00 H new ATOM 951 N PRO A 64 -1.024 -21.902 -8.891 1.00 0.00 N ATOM 952 CA PRO A 64 -0.917 -21.608 -10.310 1.00 0.00 C ATOM 953 C PRO A 64 -1.409 -20.192 -10.615 1.00 0.00 C ATOM 954 O PRO A 64 -2.111 -19.587 -9.806 1.00 0.00 O ATOM 955 CB PRO A 64 -1.742 -22.684 -10.998 1.00 0.00 C ATOM 956 CG PRO A 64 -2.653 -23.259 -9.926 1.00 0.00 C ATOM 957 CD PRO A 64 -2.137 -22.792 -8.575 1.00 0.00 C ATOM 0 HA PRO A 64 0.113 -21.625 -10.667 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -2.322 -22.265 -11.820 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -1.101 -23.457 -11.421 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -3.679 -22.925 -10.078 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -2.661 -24.348 -9.976 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -2.913 -22.272 -8.013 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -1.810 -23.633 -7.964 1.00 0.00 H new ATOM 965 N SER A 65 -1.021 -19.704 -11.784 1.00 0.00 N ATOM 966 CA SER A 65 -1.413 -18.370 -12.206 1.00 0.00 C ATOM 967 C SER A 65 -2.129 -18.437 -13.556 1.00 0.00 C ATOM 968 O SER A 65 -1.758 -19.231 -14.420 1.00 0.00 O ATOM 969 CB SER A 65 -0.201 -17.441 -12.293 1.00 0.00 C ATOM 970 OG SER A 65 0.297 -17.091 -11.005 1.00 0.00 O ATOM 0 H SER A 65 -0.439 -20.209 -12.452 1.00 0.00 H new ATOM 0 HA SER A 65 -2.096 -17.963 -11.460 1.00 0.00 H new ATOM 0 HB2 SER A 65 0.588 -17.927 -12.867 1.00 0.00 H new ATOM 0 HB3 SER A 65 -0.476 -16.535 -12.834 1.00 0.00 H new ATOM 0 HG SER A 65 1.071 -16.499 -11.104 1.00 0.00 H new ATOM 976 N SER A 66 -3.141 -17.594 -13.697 1.00 0.00 N ATOM 977 CA SER A 66 -3.912 -17.548 -14.928 1.00 0.00 C ATOM 978 C SER A 66 -3.834 -16.149 -15.542 1.00 0.00 C ATOM 979 O SER A 66 -3.380 -15.989 -16.674 1.00 0.00 O ATOM 980 CB SER A 66 -5.370 -17.939 -14.679 1.00 0.00 C ATOM 981 OG SER A 66 -5.965 -17.154 -13.649 1.00 0.00 O ATOM 0 H SER A 66 -3.445 -16.937 -12.979 1.00 0.00 H new ATOM 0 HA SER A 66 -3.486 -18.268 -15.626 1.00 0.00 H new ATOM 0 HB2 SER A 66 -5.940 -17.820 -15.601 1.00 0.00 H new ATOM 0 HB3 SER A 66 -5.421 -18.993 -14.407 1.00 0.00 H new ATOM 0 HG SER A 66 -6.896 -17.433 -13.521 1.00 0.00 H new ATOM 987 N GLY A 67 -4.283 -15.172 -14.768 1.00 0.00 N ATOM 988 CA GLY A 67 -4.270 -13.792 -15.222 1.00 0.00 C ATOM 989 C GLY A 67 -2.865 -13.371 -15.658 1.00 0.00 C ATOM 990 O GLY A 67 -2.688 -12.311 -16.255 1.00 0.00 O ATOM 0 H GLY A 67 -4.658 -15.309 -13.829 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -4.964 -13.673 -16.054 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -4.617 -13.139 -14.421 1.00 0.00 H new TER 994 GLY A 67