USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 342 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 20 SER OG : rot 50:sc= 0.906 USER MOD Set 1.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 25 TYR OH : rot -87:sc= 1.1 USER MOD Set 2.2: A 35 GLN : amide:sc= -4.08! C(o=-3!,f=-11!) USER MOD Single : A 1 ALA N :NH3+ 135:sc= 0.0339 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0676) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -122:sc= -2.92! USER MOD Single : A 26 SER OG : rot 63:sc= 1.63 USER MOD Single : A 27 ASN : amide:sc= -1.82 K(o=-1.8,f=-11!) USER MOD Single : A 30 ASN : amide:sc= -3.5! C(o=-3.5!,f=-9.5!) USER MOD Single : A 32 SER OG : rot 74:sc= 0.329 USER MOD Single : A 34 GLN : amide:sc= -3.86! C(o=-3.9!,f=-9.4!) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.153 F(o=-2!,f=-0.15) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.0594 F(o=-1.5!,f=-0.059) USER MOD Single : A 46 HIS : no HE2:sc= 0.673 K(o=0.67,f=-2.3!) USER MOD Single : A 47 MET CE :methyl -174:sc= 0 (180deg=-0.0361) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.881 -8.224 -1.385 1.00 0.00 N ATOM 2 CA ALA A 1 -11.680 -8.725 -2.084 1.00 0.00 C ATOM 3 C ALA A 1 -10.961 -9.769 -1.247 1.00 0.00 C ATOM 4 O ALA A 1 -10.936 -9.690 -0.020 1.00 0.00 O ATOM 5 CB ALA A 1 -10.722 -7.594 -2.422 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.919 -7.187 -1.460 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.732 -8.634 -1.820 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.839 -8.498 -0.383 1.00 0.00 H new ATOM 0 HA ALA A 1 -12.017 -9.184 -3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.849 -7.998 -2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.223 -6.874 -3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.406 -7.098 -1.504 1.00 0.00 H new ATOM 13 N GLU A 2 -10.414 -10.756 -1.924 1.00 0.00 N ATOM 14 CA GLU A 2 -9.537 -11.734 -1.307 1.00 0.00 C ATOM 15 C GLU A 2 -8.295 -11.873 -2.172 1.00 0.00 C ATOM 16 O GLU A 2 -7.176 -12.027 -1.672 1.00 0.00 O ATOM 17 CB GLU A 2 -10.251 -13.078 -1.163 1.00 0.00 C ATOM 18 CG GLU A 2 -9.428 -14.139 -0.451 1.00 0.00 C ATOM 19 CD GLU A 2 -9.013 -13.715 0.942 1.00 0.00 C ATOM 20 OE1 GLU A 2 -9.900 -13.441 1.773 1.00 0.00 O ATOM 21 OE2 GLU A 2 -7.796 -13.666 1.214 1.00 0.00 O ATOM 0 H GLU A 2 -10.564 -10.905 -2.922 1.00 0.00 H new ATOM 0 HA GLU A 2 -9.255 -11.404 -0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -11.182 -12.927 -0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -10.519 -13.444 -2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.006 -15.061 -0.389 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.538 -14.359 -1.040 1.00 0.00 H new ATOM 29 N ASP A 3 -8.502 -11.808 -3.478 1.00 0.00 N ATOM 30 CA ASP A 3 -7.402 -11.773 -4.418 1.00 0.00 C ATOM 31 C ASP A 3 -7.337 -10.417 -5.105 1.00 0.00 C ATOM 32 O ASP A 3 -8.238 -10.026 -5.846 1.00 0.00 O ATOM 33 CB ASP A 3 -7.537 -12.888 -5.460 1.00 0.00 C ATOM 34 CG ASP A 3 -8.862 -12.866 -6.203 1.00 0.00 C ATOM 35 OD1 ASP A 3 -8.899 -12.370 -7.350 1.00 0.00 O ATOM 36 OD2 ASP A 3 -9.871 -13.351 -5.646 1.00 0.00 O ATOM 0 H ASP A 3 -9.426 -11.779 -3.908 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.477 -11.933 -3.864 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.724 -12.801 -6.181 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.423 -13.853 -4.965 1.00 0.00 H new ATOM 42 N CYS A 4 -6.282 -9.690 -4.817 1.00 0.00 N ATOM 43 CA CYS A 4 -6.006 -8.429 -5.468 1.00 0.00 C ATOM 44 C CYS A 4 -4.512 -8.162 -5.440 1.00 0.00 C ATOM 45 O CYS A 4 -3.915 -8.027 -4.374 1.00 0.00 O ATOM 46 CB CYS A 4 -6.794 -7.307 -4.793 1.00 0.00 C ATOM 47 SG CYS A 4 -7.128 -7.593 -3.025 1.00 0.00 S ATOM 0 H CYS A 4 -5.587 -9.958 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.324 -8.472 -6.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.242 -6.374 -4.901 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.742 -7.179 -5.315 1.00 0.00 H new ATOM 52 N VAL A 5 -3.898 -8.103 -6.601 1.00 0.00 N ATOM 53 CA VAL A 5 -2.461 -7.931 -6.665 1.00 0.00 C ATOM 54 C VAL A 5 -2.102 -6.628 -7.364 1.00 0.00 C ATOM 55 O VAL A 5 -2.609 -6.317 -8.445 1.00 0.00 O ATOM 56 CB VAL A 5 -1.768 -9.131 -7.355 1.00 0.00 C ATOM 57 CG1 VAL A 5 -2.211 -9.269 -8.803 1.00 0.00 C ATOM 58 CG2 VAL A 5 -0.255 -9.005 -7.257 1.00 0.00 C ATOM 0 H VAL A 5 -4.364 -8.171 -7.506 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.094 -7.886 -5.640 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.070 -10.038 -6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.706 -10.121 -9.258 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.289 -9.424 -8.840 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.956 -8.361 -9.350 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.214 -9.858 -7.748 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.066 -8.084 -7.745 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.041 -8.982 -6.208 1.00 0.00 H new ATOM 68 N GLY A 6 -1.275 -5.837 -6.708 1.00 0.00 N ATOM 69 CA GLY A 6 -0.801 -4.614 -7.293 1.00 0.00 C ATOM 70 C GLY A 6 -1.106 -3.432 -6.415 1.00 0.00 C ATOM 71 O GLY A 6 -0.523 -3.277 -5.344 1.00 0.00 O ATOM 0 H GLY A 6 -0.922 -6.026 -5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.275 -4.680 -7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.264 -4.473 -8.270 1.00 0.00 H new ATOM 75 N ARG A 7 -2.037 -2.611 -6.849 1.00 0.00 N ATOM 76 CA ARG A 7 -2.366 -1.405 -6.125 1.00 0.00 C ATOM 77 C ARG A 7 -3.867 -1.252 -5.937 1.00 0.00 C ATOM 78 O ARG A 7 -4.659 -1.577 -6.825 1.00 0.00 O ATOM 79 CB ARG A 7 -1.785 -0.197 -6.860 1.00 0.00 C ATOM 80 CG ARG A 7 -2.130 1.147 -6.235 1.00 0.00 C ATOM 81 CD ARG A 7 -1.384 2.292 -6.909 1.00 0.00 C ATOM 82 NE ARG A 7 -1.621 2.339 -8.353 1.00 0.00 N ATOM 83 CZ ARG A 7 -1.371 3.400 -9.120 1.00 0.00 C ATOM 84 NH1 ARG A 7 -1.029 4.561 -8.570 1.00 0.00 N ATOM 85 NH2 ARG A 7 -1.516 3.311 -10.436 1.00 0.00 N ATOM 0 H ARG A 7 -2.579 -2.758 -7.700 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.926 -1.470 -5.130 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.700 -0.298 -6.898 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.143 -0.207 -7.890 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.204 1.318 -6.311 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.884 1.128 -5.173 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.693 3.237 -6.462 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.315 2.186 -6.722 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.002 1.506 -8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.957 4.643 -7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.839 5.369 -9.162 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.818 2.433 -10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.326 4.121 -11.026 1.00 0.00 H new ATOM 99 N LYS A 8 -4.241 -0.777 -4.762 1.00 0.00 N ATOM 100 CA LYS A 8 -5.605 -0.337 -4.515 1.00 0.00 C ATOM 101 C LYS A 8 -5.613 1.169 -4.679 1.00 0.00 C ATOM 102 O LYS A 8 -4.870 1.869 -3.994 1.00 0.00 O ATOM 103 CB LYS A 8 -6.047 -0.688 -3.083 1.00 0.00 C ATOM 104 CG LYS A 8 -7.552 -0.864 -2.898 1.00 0.00 C ATOM 105 CD LYS A 8 -8.324 0.412 -3.204 1.00 0.00 C ATOM 106 CE LYS A 8 -9.813 0.247 -2.955 1.00 0.00 C ATOM 107 NZ LYS A 8 -10.125 0.118 -1.506 1.00 0.00 N ATOM 0 H LYS A 8 -3.617 -0.685 -3.960 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.289 -0.828 -5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.549 -1.609 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.703 0.097 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.905 -1.664 -3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.756 -1.173 -1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.941 1.225 -2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.159 0.696 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.346 1.104 -3.366 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.173 -0.636 -3.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.155 0.161 -1.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.766 -0.792 -1.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.673 0.895 -0.983 1.00 0.00 H new ATOM 121 N ALA A 9 -6.437 1.678 -5.576 1.00 0.00 N ATOM 122 CA ALA A 9 -6.374 3.087 -5.895 1.00 0.00 C ATOM 123 C ALA A 9 -7.026 3.931 -4.814 1.00 0.00 C ATOM 124 O ALA A 9 -8.227 3.840 -4.562 1.00 0.00 O ATOM 125 CB ALA A 9 -7.019 3.354 -7.244 1.00 0.00 C ATOM 0 H ALA A 9 -7.143 1.148 -6.086 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.323 3.371 -5.947 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.963 4.419 -7.469 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.494 2.792 -8.016 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.063 3.043 -7.216 1.00 0.00 H new ATOM 131 N CYS A 10 -6.203 4.741 -4.177 1.00 0.00 N ATOM 132 CA CYS A 10 -6.661 5.754 -3.250 1.00 0.00 C ATOM 133 C CYS A 10 -5.832 7.001 -3.496 1.00 0.00 C ATOM 134 O CYS A 10 -4.656 6.900 -3.855 1.00 0.00 O ATOM 135 CB CYS A 10 -6.499 5.266 -1.802 1.00 0.00 C ATOM 136 SG CYS A 10 -6.952 6.490 -0.528 1.00 0.00 S ATOM 0 H CYS A 10 -5.190 4.713 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.719 5.968 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.111 4.374 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.462 4.968 -1.648 1.00 0.00 H new ATOM 141 N THR A 11 -6.412 8.168 -3.315 1.00 0.00 N ATOM 142 CA THR A 11 -5.701 9.398 -3.592 1.00 0.00 C ATOM 143 C THR A 11 -6.326 10.557 -2.825 1.00 0.00 C ATOM 144 O THR A 11 -6.876 11.489 -3.410 1.00 0.00 O ATOM 145 CB THR A 11 -5.685 9.723 -5.103 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.555 8.520 -5.878 1.00 0.00 O ATOM 147 CG2 THR A 11 -4.520 10.635 -5.427 1.00 0.00 C ATOM 0 H THR A 11 -7.367 8.291 -2.980 1.00 0.00 H new ATOM 0 HA THR A 11 -4.671 9.258 -3.265 1.00 0.00 H new ATOM 0 HB THR A 11 -6.625 10.216 -5.351 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.548 8.745 -6.832 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.518 10.858 -6.494 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.616 11.563 -4.863 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.586 10.142 -5.158 1.00 0.00 H new ATOM 155 N ARG A 12 -6.269 10.469 -1.506 1.00 0.00 N ATOM 156 CA ARG A 12 -6.721 11.556 -0.660 1.00 0.00 C ATOM 157 C ARG A 12 -5.535 12.445 -0.308 1.00 0.00 C ATOM 158 O ARG A 12 -5.696 13.604 0.070 1.00 0.00 O ATOM 159 CB ARG A 12 -7.393 11.008 0.602 1.00 0.00 C ATOM 160 CG ARG A 12 -6.471 10.213 1.514 1.00 0.00 C ATOM 161 CD ARG A 12 -7.239 9.655 2.699 1.00 0.00 C ATOM 162 NE ARG A 12 -6.389 8.896 3.614 1.00 0.00 N ATOM 163 CZ ARG A 12 -6.863 8.049 4.528 1.00 0.00 C ATOM 164 NH1 ARG A 12 -8.161 7.779 4.577 1.00 0.00 N ATOM 165 NH2 ARG A 12 -6.049 7.465 5.393 1.00 0.00 N ATOM 0 H ARG A 12 -5.915 9.657 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.461 12.151 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.811 11.841 1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.228 10.372 0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.013 9.397 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.661 10.852 1.867 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.708 10.476 3.242 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.041 9.012 2.337 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.379 9.021 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.799 8.220 3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.521 7.131 5.277 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.048 7.661 5.364 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.422 6.819 6.088 1.00 0.00 H new ATOM 179 N GLU A 13 -4.342 11.883 -0.474 1.00 0.00 N ATOM 180 CA GLU A 13 -3.095 12.564 -0.162 1.00 0.00 C ATOM 181 C GLU A 13 -1.941 11.692 -0.636 1.00 0.00 C ATOM 182 O GLU A 13 -2.120 10.485 -0.803 1.00 0.00 O ATOM 183 CB GLU A 13 -2.999 12.803 1.348 1.00 0.00 C ATOM 184 CG GLU A 13 -1.839 13.686 1.764 1.00 0.00 C ATOM 185 CD GLU A 13 -1.888 14.043 3.233 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.018 15.244 3.551 1.00 0.00 O ATOM 187 OE2 GLU A 13 -1.804 13.124 4.076 1.00 0.00 O ATOM 0 H GLU A 13 -4.215 10.936 -0.831 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.055 13.531 -0.664 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.928 13.257 1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.908 11.841 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.901 13.175 1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.849 14.600 1.170 1.00 0.00 H new ATOM 195 N TRP A 14 -0.778 12.278 -0.885 1.00 0.00 N ATOM 196 CA TRP A 14 0.365 11.487 -1.305 1.00 0.00 C ATOM 197 C TRP A 14 1.438 11.462 -0.223 1.00 0.00 C ATOM 198 O TRP A 14 2.280 12.363 -0.136 1.00 0.00 O ATOM 199 CB TRP A 14 0.952 12.041 -2.609 1.00 0.00 C ATOM 200 CG TRP A 14 2.081 11.215 -3.167 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.386 11.225 -2.761 1.00 0.00 C ATOM 202 CD2 TRP A 14 2.008 10.265 -4.237 1.00 0.00 C ATOM 203 NE1 TRP A 14 4.120 10.338 -3.502 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.301 9.734 -4.412 1.00 0.00 C ATOM 205 CE3 TRP A 14 0.978 9.803 -5.054 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.591 8.775 -5.373 1.00 0.00 C ATOM 207 CZ3 TRP A 14 1.268 8.850 -6.012 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.565 8.341 -6.161 1.00 0.00 C ATOM 0 H TRP A 14 -0.604 13.280 -0.805 1.00 0.00 H new ATOM 0 HA TRP A 14 0.021 10.467 -1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 14 0.159 12.106 -3.354 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.309 13.056 -2.433 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.782 11.844 -1.969 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.118 10.158 -3.392 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.027 10.182 -4.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.592 8.387 -5.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.480 8.491 -6.658 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.756 7.591 -6.914 1.00 0.00 H new ATOM 219 N TYR A 15 1.380 10.446 0.618 1.00 0.00 N ATOM 220 CA TYR A 15 2.488 10.084 1.470 1.00 0.00 C ATOM 221 C TYR A 15 2.826 8.660 1.123 1.00 0.00 C ATOM 222 O TYR A 15 2.162 7.738 1.591 1.00 0.00 O ATOM 223 CB TYR A 15 2.132 10.208 2.957 1.00 0.00 C ATOM 224 CG TYR A 15 2.226 11.617 3.501 1.00 0.00 C ATOM 225 CD1 TYR A 15 1.377 12.617 3.055 1.00 0.00 C ATOM 226 CD2 TYR A 15 3.172 11.942 4.465 1.00 0.00 C ATOM 227 CE1 TYR A 15 1.463 13.902 3.553 1.00 0.00 C ATOM 228 CE2 TYR A 15 3.264 13.224 4.970 1.00 0.00 C ATOM 229 CZ TYR A 15 2.407 14.200 4.511 1.00 0.00 C ATOM 230 OH TYR A 15 2.491 15.480 5.011 1.00 0.00 O ATOM 0 H TYR A 15 0.560 9.850 0.727 1.00 0.00 H new ATOM 0 HA TYR A 15 3.332 10.754 1.308 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.118 9.839 3.108 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.795 9.563 3.533 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.635 12.387 2.305 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.847 11.180 4.825 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.794 14.669 3.193 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.004 13.460 5.721 1.00 0.00 H new ATOM 0 HH TYR A 15 3.207 15.524 5.679 1.00 0.00 H new ATOM 240 N PRO A 16 3.849 8.443 0.320 1.00 0.00 N ATOM 241 CA PRO A 16 4.095 7.135 -0.238 1.00 0.00 C ATOM 242 C PRO A 16 4.844 6.219 0.718 1.00 0.00 C ATOM 243 O PRO A 16 5.707 6.663 1.477 1.00 0.00 O ATOM 244 CB PRO A 16 4.909 7.459 -1.478 1.00 0.00 C ATOM 245 CG PRO A 16 5.685 8.680 -1.122 1.00 0.00 C ATOM 246 CD PRO A 16 4.855 9.431 -0.107 1.00 0.00 C ATOM 0 HA PRO A 16 3.179 6.583 -0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.571 6.634 -1.742 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.264 7.638 -2.338 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.658 8.415 -0.709 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.870 9.294 -2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.461 9.773 0.732 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.389 10.314 -0.545 1.00 0.00 H new ATOM 254 N VAL A 17 4.490 4.947 0.696 1.00 0.00 N ATOM 255 CA VAL A 17 5.176 3.947 1.497 1.00 0.00 C ATOM 256 C VAL A 17 5.478 2.733 0.637 1.00 0.00 C ATOM 257 O VAL A 17 4.985 2.618 -0.486 1.00 0.00 O ATOM 258 CB VAL A 17 4.361 3.502 2.737 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.055 4.684 3.645 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.081 2.793 2.320 1.00 0.00 C ATOM 0 H VAL A 17 3.726 4.579 0.128 1.00 0.00 H new ATOM 0 HA VAL A 17 6.095 4.406 1.862 1.00 0.00 H new ATOM 0 HB VAL A 17 4.970 2.796 3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.482 4.342 4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.988 5.133 3.985 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.475 5.425 3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.527 2.490 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.469 3.469 1.723 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.329 1.911 1.730 1.00 0.00 H new ATOM 270 N CYS A 18 6.288 1.834 1.150 1.00 0.00 N ATOM 271 CA CYS A 18 6.658 0.656 0.397 1.00 0.00 C ATOM 272 C CYS A 18 6.260 -0.595 1.156 1.00 0.00 C ATOM 273 O CYS A 18 6.654 -0.778 2.306 1.00 0.00 O ATOM 274 CB CYS A 18 8.161 0.676 0.126 1.00 0.00 C ATOM 275 SG CYS A 18 8.739 -0.591 -1.036 1.00 0.00 S ATOM 0 H CYS A 18 6.701 1.895 2.080 1.00 0.00 H new ATOM 0 HA CYS A 18 6.131 0.653 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.433 1.657 -0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.689 0.550 1.071 1.00 0.00 H new ATOM 280 N GLY A 19 5.451 -1.434 0.530 1.00 0.00 N ATOM 281 CA GLY A 19 5.080 -2.691 1.141 1.00 0.00 C ATOM 282 C GLY A 19 6.202 -3.692 1.008 1.00 0.00 C ATOM 283 O GLY A 19 6.873 -3.707 -0.021 1.00 0.00 O ATOM 0 H GLY A 19 5.045 -1.267 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.846 -2.536 2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.179 -3.081 0.668 1.00 0.00 H new ATOM 287 N SER A 20 6.386 -4.536 2.031 1.00 0.00 N ATOM 288 CA SER A 20 7.529 -5.458 2.111 1.00 0.00 C ATOM 289 C SER A 20 7.638 -6.404 0.914 1.00 0.00 C ATOM 290 O SER A 20 8.653 -7.074 0.755 1.00 0.00 O ATOM 291 CB SER A 20 7.471 -6.277 3.398 1.00 0.00 C ATOM 292 OG SER A 20 7.521 -5.442 4.534 1.00 0.00 O ATOM 0 H SER A 20 5.749 -4.600 2.825 1.00 0.00 H new ATOM 0 HA SER A 20 8.418 -4.827 2.104 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.555 -6.867 3.416 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.303 -6.980 3.423 1.00 0.00 H new ATOM 0 HG SER A 20 6.856 -4.728 4.445 1.00 0.00 H new ATOM 298 N ASP A 21 6.602 -6.473 0.088 1.00 0.00 N ATOM 299 CA ASP A 21 6.665 -7.252 -1.147 1.00 0.00 C ATOM 300 C ASP A 21 7.427 -6.464 -2.219 1.00 0.00 C ATOM 301 O ASP A 21 7.658 -6.942 -3.328 1.00 0.00 O ATOM 302 CB ASP A 21 5.250 -7.592 -1.635 1.00 0.00 C ATOM 303 CG ASP A 21 5.248 -8.474 -2.869 1.00 0.00 C ATOM 304 OD1 ASP A 21 5.537 -9.684 -2.740 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.957 -7.968 -3.974 1.00 0.00 O ATOM 0 H ASP A 21 5.711 -6.002 0.247 1.00 0.00 H new ATOM 0 HA ASP A 21 7.194 -8.185 -0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.706 -8.094 -0.835 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.715 -6.668 -1.854 1.00 0.00 H new ATOM 311 N GLY A 22 7.828 -5.247 -1.860 1.00 0.00 N ATOM 312 CA GLY A 22 8.481 -4.355 -2.797 1.00 0.00 C ATOM 313 C GLY A 22 7.464 -3.670 -3.674 1.00 0.00 C ATOM 314 O GLY A 22 7.739 -3.324 -4.823 1.00 0.00 O ATOM 0 H GLY A 22 7.709 -4.861 -0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.062 -3.610 -2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.182 -4.917 -3.414 1.00 0.00 H new ATOM 318 N VAL A 23 6.268 -3.493 -3.128 1.00 0.00 N ATOM 319 CA VAL A 23 5.166 -2.936 -3.886 1.00 0.00 C ATOM 320 C VAL A 23 4.908 -1.487 -3.487 1.00 0.00 C ATOM 321 O VAL A 23 4.752 -1.169 -2.302 1.00 0.00 O ATOM 322 CB VAL A 23 3.896 -3.793 -3.714 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.613 -4.069 -2.247 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.700 -3.133 -4.386 1.00 0.00 C ATOM 0 H VAL A 23 6.041 -3.729 -2.162 1.00 0.00 H new ATOM 0 HA VAL A 23 5.439 -2.948 -4.941 1.00 0.00 H new ATOM 0 HB VAL A 23 4.072 -4.751 -4.203 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.712 -4.675 -2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.455 -4.604 -1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.469 -3.126 -1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.817 -3.757 -4.251 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.525 -2.155 -3.938 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.901 -3.014 -5.451 1.00 0.00 H new ATOM 334 N THR A 24 4.837 -0.616 -4.489 1.00 0.00 N ATOM 335 CA THR A 24 4.829 0.817 -4.276 1.00 0.00 C ATOM 336 C THR A 24 3.440 1.307 -3.926 1.00 0.00 C ATOM 337 O THR A 24 2.504 1.199 -4.720 1.00 0.00 O ATOM 338 CB THR A 24 5.291 1.543 -5.553 1.00 0.00 C ATOM 339 OG1 THR A 24 6.534 1.000 -6.007 1.00 0.00 O ATOM 340 CG2 THR A 24 5.443 3.033 -5.311 1.00 0.00 C ATOM 0 H THR A 24 4.784 -0.890 -5.470 1.00 0.00 H new ATOM 0 HA THR A 24 5.507 1.032 -3.450 1.00 0.00 H new ATOM 0 HB THR A 24 4.529 1.394 -6.318 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.206 1.712 -6.051 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.770 3.519 -6.230 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.485 3.451 -5.000 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.183 3.201 -4.528 1.00 0.00 H new ATOM 348 N TYR A 25 3.310 1.837 -2.721 1.00 0.00 N ATOM 349 CA TYR A 25 2.039 2.324 -2.256 1.00 0.00 C ATOM 350 C TYR A 25 1.982 3.843 -2.281 1.00 0.00 C ATOM 351 O TYR A 25 2.885 4.527 -1.799 1.00 0.00 O ATOM 352 CB TYR A 25 1.780 1.776 -0.865 1.00 0.00 C ATOM 353 CG TYR A 25 1.417 0.316 -0.903 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.330 -0.114 -1.649 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.166 -0.631 -0.228 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.006 -1.449 -1.717 1.00 0.00 C ATOM 357 CE2 TYR A 25 1.838 -1.970 -0.294 1.00 0.00 C ATOM 358 CZ TYR A 25 0.750 -2.372 -1.038 1.00 0.00 C ATOM 359 OH TYR A 25 0.422 -3.707 -1.112 1.00 0.00 O ATOM 0 H TYR A 25 4.074 1.937 -2.053 1.00 0.00 H new ATOM 0 HA TYR A 25 1.254 1.976 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.668 1.915 -0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.974 2.340 -0.396 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.264 0.610 -2.186 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.018 -0.319 0.358 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.858 -1.767 -2.300 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.432 -2.700 0.236 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.240 -3.920 -0.421 1.00 0.00 H new ATOM 369 N SER A 26 0.899 4.349 -2.857 1.00 0.00 N ATOM 370 CA SER A 26 0.727 5.772 -3.101 1.00 0.00 C ATOM 371 C SER A 26 0.564 6.556 -1.807 1.00 0.00 C ATOM 372 O SER A 26 0.894 7.742 -1.748 1.00 0.00 O ATOM 373 CB SER A 26 -0.498 5.974 -4.001 1.00 0.00 C ATOM 374 OG SER A 26 -0.766 7.345 -4.230 1.00 0.00 O ATOM 0 H SER A 26 0.112 3.779 -3.169 1.00 0.00 H new ATOM 0 HA SER A 26 1.624 6.150 -3.592 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.334 5.472 -4.955 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.368 5.506 -3.540 1.00 0.00 H new ATOM 0 HG SER A 26 -0.011 7.751 -4.705 1.00 0.00 H new ATOM 380 N ASN A 27 0.055 5.893 -0.780 1.00 0.00 N ATOM 381 CA ASN A 27 -0.261 6.544 0.484 1.00 0.00 C ATOM 382 C ASN A 27 -0.714 5.507 1.514 1.00 0.00 C ATOM 383 O ASN A 27 -0.861 4.329 1.174 1.00 0.00 O ATOM 384 CB ASN A 27 -1.345 7.612 0.276 1.00 0.00 C ATOM 385 CG ASN A 27 -2.553 7.092 -0.478 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.866 5.906 -0.434 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.242 7.977 -1.175 1.00 0.00 N ATOM 0 H ASN A 27 -0.150 4.894 -0.798 1.00 0.00 H new ATOM 0 HA ASN A 27 0.636 7.035 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.665 7.991 1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.918 8.454 -0.269 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.065 7.683 -1.701 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.951 8.955 -1.188 1.00 0.00 H new ATOM 394 N PRO A 28 -0.909 5.904 2.785 1.00 0.00 N ATOM 395 CA PRO A 28 -1.377 4.987 3.832 1.00 0.00 C ATOM 396 C PRO A 28 -2.650 4.225 3.451 1.00 0.00 C ATOM 397 O PRO A 28 -2.713 3.010 3.622 1.00 0.00 O ATOM 398 CB PRO A 28 -1.637 5.911 5.021 1.00 0.00 C ATOM 399 CG PRO A 28 -0.711 7.057 4.814 1.00 0.00 C ATOM 400 CD PRO A 28 -0.641 7.255 3.325 1.00 0.00 C ATOM 0 HA PRO A 28 -0.646 4.203 4.029 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.676 6.240 5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.438 5.406 5.966 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.079 7.954 5.312 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.275 6.845 5.228 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.380 7.979 2.981 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.336 7.625 3.015 1.00 0.00 H new ATOM 408 N CYS A 29 -3.652 4.927 2.914 1.00 0.00 N ATOM 409 CA CYS A 29 -4.922 4.284 2.566 1.00 0.00 C ATOM 410 C CYS A 29 -4.725 3.203 1.502 1.00 0.00 C ATOM 411 O CYS A 29 -5.434 2.197 1.481 1.00 0.00 O ATOM 412 CB CYS A 29 -5.960 5.318 2.108 1.00 0.00 C ATOM 413 SG CYS A 29 -5.401 6.433 0.782 1.00 0.00 S ATOM 0 H CYS A 29 -3.611 5.926 2.713 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.302 3.801 3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.851 4.790 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.255 5.920 2.968 1.00 0.00 H new ATOM 418 N ASN A 30 -3.743 3.412 0.634 1.00 0.00 N ATOM 419 CA ASN A 30 -3.381 2.430 -0.375 1.00 0.00 C ATOM 420 C ASN A 30 -2.822 1.180 0.296 1.00 0.00 C ATOM 421 O ASN A 30 -3.235 0.069 -0.012 1.00 0.00 O ATOM 422 CB ASN A 30 -2.316 3.026 -1.306 1.00 0.00 C ATOM 423 CG ASN A 30 -2.068 2.244 -2.591 1.00 0.00 C ATOM 424 OD1 ASN A 30 -1.575 2.808 -3.565 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.400 0.960 -2.623 1.00 0.00 N ATOM 0 H ASN A 30 -3.180 4.262 0.611 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.267 2.164 -0.951 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.613 4.041 -1.569 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.377 3.100 -0.758 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.248 0.415 -3.471 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.808 0.518 -1.799 1.00 0.00 H new ATOM 432 N PHE A 31 -1.903 1.383 1.235 1.00 0.00 N ATOM 433 CA PHE A 31 -1.265 0.277 1.946 1.00 0.00 C ATOM 434 C PHE A 31 -2.274 -0.459 2.820 1.00 0.00 C ATOM 435 O PHE A 31 -2.360 -1.680 2.783 1.00 0.00 O ATOM 436 CB PHE A 31 -0.095 0.806 2.795 1.00 0.00 C ATOM 437 CG PHE A 31 0.595 -0.234 3.654 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.138 -0.502 4.936 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.711 -0.926 3.193 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.767 -1.439 5.732 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.343 -1.861 3.991 1.00 0.00 C ATOM 442 CZ PHE A 31 1.872 -2.118 5.260 1.00 0.00 C ATOM 0 H PHE A 31 -1.581 2.307 1.523 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.877 -0.431 1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.643 1.254 2.130 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.466 1.601 3.442 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.722 0.029 5.317 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.088 -0.730 2.200 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.394 -1.641 6.725 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.207 -2.391 3.619 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.366 -2.849 5.883 1.00 0.00 H new ATOM 452 N SER A 32 -3.053 0.296 3.581 1.00 0.00 N ATOM 453 CA SER A 32 -3.995 -0.284 4.527 1.00 0.00 C ATOM 454 C SER A 32 -5.068 -1.112 3.825 1.00 0.00 C ATOM 455 O SER A 32 -5.294 -2.268 4.185 1.00 0.00 O ATOM 456 CB SER A 32 -4.636 0.821 5.363 1.00 0.00 C ATOM 457 OG SER A 32 -3.648 1.547 6.075 1.00 0.00 O ATOM 0 H SER A 32 -3.051 1.316 3.561 1.00 0.00 H new ATOM 0 HA SER A 32 -3.442 -0.958 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.195 1.497 4.715 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.350 0.387 6.063 1.00 0.00 H new ATOM 0 HG SER A 32 -3.157 2.125 5.455 1.00 0.00 H new ATOM 463 N ALA A 33 -5.699 -0.534 2.808 1.00 0.00 N ATOM 464 CA ALA A 33 -6.786 -1.208 2.103 1.00 0.00 C ATOM 465 C ALA A 33 -6.273 -2.404 1.313 1.00 0.00 C ATOM 466 O ALA A 33 -6.876 -3.481 1.321 1.00 0.00 O ATOM 467 CB ALA A 33 -7.494 -0.233 1.180 1.00 0.00 C ATOM 0 H ALA A 33 -5.478 0.397 2.454 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.495 -1.575 2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.303 -0.746 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.904 0.590 1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.784 0.159 0.451 1.00 0.00 H new ATOM 473 N GLN A 34 -5.147 -2.209 0.644 1.00 0.00 N ATOM 474 CA GLN A 34 -4.547 -3.250 -0.178 1.00 0.00 C ATOM 475 C GLN A 34 -4.119 -4.425 0.697 1.00 0.00 C ATOM 476 O GLN A 34 -4.219 -5.579 0.309 1.00 0.00 O ATOM 477 CB GLN A 34 -3.351 -2.655 -0.928 1.00 0.00 C ATOM 478 CG GLN A 34 -2.728 -3.546 -1.990 1.00 0.00 C ATOM 479 CD GLN A 34 -3.684 -3.876 -3.120 1.00 0.00 C ATOM 480 OE1 GLN A 34 -4.667 -3.186 -3.335 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.364 -4.887 -3.897 1.00 0.00 N ATOM 0 H GLN A 34 -4.626 -1.332 0.655 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.272 -3.623 -0.902 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.668 -1.725 -1.401 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.582 -2.396 -0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.846 -3.053 -2.399 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.388 -4.472 -1.526 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.536 -5.446 -3.692 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.944 -5.113 -4.705 1.00 0.00 H new ATOM 490 N GLN A 35 -3.663 -4.120 1.895 1.00 0.00 N ATOM 491 CA GLN A 35 -3.192 -5.148 2.804 1.00 0.00 C ATOM 492 C GLN A 35 -4.347 -5.878 3.472 1.00 0.00 C ATOM 493 O GLN A 35 -4.342 -7.102 3.557 1.00 0.00 O ATOM 494 CB GLN A 35 -2.258 -4.536 3.846 1.00 0.00 C ATOM 495 CG GLN A 35 -0.769 -4.603 3.492 1.00 0.00 C ATOM 496 CD GLN A 35 -0.407 -4.105 2.104 1.00 0.00 C ATOM 497 OE1 GLN A 35 -1.124 -4.272 1.127 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.727 -3.464 2.021 1.00 0.00 N ATOM 0 H GLN A 35 -3.608 -3.170 2.263 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.638 -5.886 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.535 -3.492 3.994 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.414 -5.045 4.797 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.212 -4.020 4.225 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.436 -5.637 3.587 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.305 -3.340 2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.036 -3.087 1.125 1.00 0.00 H new ATOM 507 N GLU A 36 -5.352 -5.139 3.926 1.00 0.00 N ATOM 508 CA GLU A 36 -6.470 -5.750 4.636 1.00 0.00 C ATOM 509 C GLU A 36 -7.279 -6.662 3.716 1.00 0.00 C ATOM 510 O GLU A 36 -7.852 -7.656 4.165 1.00 0.00 O ATOM 511 CB GLU A 36 -7.381 -4.687 5.261 1.00 0.00 C ATOM 512 CG GLU A 36 -8.065 -3.779 4.250 1.00 0.00 C ATOM 513 CD GLU A 36 -9.032 -2.814 4.901 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.596 -1.729 5.332 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.233 -3.142 4.991 1.00 0.00 O ATOM 0 H GLU A 36 -5.417 -4.127 3.817 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.049 -6.356 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.144 -5.185 5.860 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.791 -4.074 5.942 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.309 -3.217 3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.600 -4.389 3.522 1.00 0.00 H new ATOM 523 N GLN A 37 -7.324 -6.330 2.430 1.00 0.00 N ATOM 524 CA GLN A 37 -8.096 -7.123 1.483 1.00 0.00 C ATOM 525 C GLN A 37 -7.242 -8.183 0.796 1.00 0.00 C ATOM 526 O GLN A 37 -7.713 -9.285 0.525 1.00 0.00 O ATOM 527 CB GLN A 37 -8.705 -6.223 0.412 1.00 0.00 C ATOM 528 CG GLN A 37 -9.600 -5.121 0.952 1.00 0.00 C ATOM 529 CD GLN A 37 -9.969 -4.122 -0.126 1.00 0.00 C ATOM 530 OE1 GLN A 37 -9.079 -3.942 -1.091 1.00 0.00 O flip ATOM 531 NE2 GLN A 37 -11.039 -3.515 -0.091 1.00 0.00 N flip ATOM 0 H GLN A 37 -6.842 -5.528 2.024 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.880 -7.621 2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.899 -5.770 -0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.283 -6.839 -0.277 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.507 -5.560 1.368 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.092 -4.606 1.767 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.696 -3.684 0.670 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.268 -2.843 -0.824 1.00 0.00 H new ATOM 540 N CYS A 38 -5.987 -7.859 0.528 1.00 0.00 N ATOM 541 CA CYS A 38 -5.165 -8.709 -0.321 1.00 0.00 C ATOM 542 C CYS A 38 -4.077 -9.427 0.477 1.00 0.00 C ATOM 543 O CYS A 38 -4.196 -10.621 0.755 1.00 0.00 O ATOM 544 CB CYS A 38 -4.544 -7.869 -1.436 1.00 0.00 C ATOM 545 SG CYS A 38 -5.652 -6.571 -2.088 1.00 0.00 S ATOM 0 H CYS A 38 -5.519 -7.024 0.881 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.805 -9.477 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.633 -7.401 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.251 -8.528 -2.254 1.00 0.00 H new ATOM 550 N ASP A 39 -3.028 -8.704 0.859 1.00 0.00 N ATOM 551 CA ASP A 39 -1.895 -9.319 1.552 1.00 0.00 C ATOM 552 C ASP A 39 -1.634 -8.620 2.881 1.00 0.00 C ATOM 553 O ASP A 39 -0.890 -7.643 2.944 1.00 0.00 O ATOM 554 CB ASP A 39 -0.631 -9.259 0.689 1.00 0.00 C ATOM 555 CG ASP A 39 0.451 -10.214 1.168 1.00 0.00 C ATOM 556 OD1 ASP A 39 1.012 -10.951 0.329 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.737 -10.254 2.387 1.00 0.00 O ATOM 0 H ASP A 39 -2.937 -7.700 0.703 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.148 -10.363 1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.889 -9.496 -0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.240 -8.241 0.694 1.00 0.00 H new ATOM 563 N PRO A 40 -2.253 -9.113 3.959 1.00 0.00 N ATOM 564 CA PRO A 40 -2.109 -8.537 5.298 1.00 0.00 C ATOM 565 C PRO A 40 -0.745 -8.812 5.917 1.00 0.00 C ATOM 566 O PRO A 40 -0.375 -8.206 6.921 1.00 0.00 O ATOM 567 CB PRO A 40 -3.191 -9.244 6.127 1.00 0.00 C ATOM 568 CG PRO A 40 -4.043 -9.976 5.143 1.00 0.00 C ATOM 569 CD PRO A 40 -3.162 -10.264 3.964 1.00 0.00 C ATOM 0 HA PRO A 40 -2.206 -7.452 5.264 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.746 -9.931 6.846 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.780 -8.525 6.696 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.431 -10.899 5.574 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.903 -9.375 4.849 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.624 -11.205 4.079 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.733 -10.334 3.038 1.00 0.00 H new ATOM 577 N ASN A 41 -0.002 -9.728 5.318 1.00 0.00 N ATOM 578 CA ASN A 41 1.172 -10.284 5.968 1.00 0.00 C ATOM 579 C ASN A 41 2.405 -9.397 5.813 1.00 0.00 C ATOM 580 O ASN A 41 3.340 -9.502 6.609 1.00 0.00 O ATOM 581 CB ASN A 41 1.475 -11.678 5.422 1.00 0.00 C ATOM 582 CG ASN A 41 2.379 -12.473 6.346 1.00 0.00 C ATOM 583 OD1 ASN A 41 2.187 -12.303 7.645 1.00 0.00 O flip ATOM 584 ND2 ASN A 41 3.221 -13.249 5.900 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.190 -10.101 4.387 1.00 0.00 H new ATOM 0 HA ASN A 41 0.940 -10.344 7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.541 -12.220 5.276 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.947 -11.588 4.444 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.337 -13.351 4.892 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.803 -13.791 6.538 1.00 0.00 H new ATOM 591 N ILE A 42 2.430 -8.525 4.809 1.00 0.00 N ATOM 592 CA ILE A 42 3.613 -7.694 4.602 1.00 0.00 C ATOM 593 C ILE A 42 3.643 -6.532 5.584 1.00 0.00 C ATOM 594 O ILE A 42 2.640 -6.197 6.224 1.00 0.00 O ATOM 595 CB ILE A 42 3.738 -7.124 3.168 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.780 -5.967 2.941 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.493 -8.198 2.129 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.902 -5.360 1.564 1.00 0.00 C ATOM 0 H ILE A 42 1.671 -8.377 4.144 1.00 0.00 H new ATOM 0 HA ILE A 42 4.457 -8.363 4.768 1.00 0.00 H new ATOM 0 HB ILE A 42 4.758 -6.755 3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.758 -6.315 3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.966 -5.197 3.689 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.587 -7.768 1.132 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.225 -8.996 2.251 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.489 -8.604 2.255 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.192 -4.539 1.464 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.915 -4.983 1.421 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.688 -6.119 0.812 1.00 0.00 H new ATOM 610 N THR A 43 4.803 -5.927 5.691 1.00 0.00 N ATOM 611 CA THR A 43 5.022 -4.811 6.587 1.00 0.00 C ATOM 612 C THR A 43 5.334 -3.569 5.764 1.00 0.00 C ATOM 613 O THR A 43 5.491 -3.658 4.543 1.00 0.00 O ATOM 614 CB THR A 43 6.207 -5.104 7.525 1.00 0.00 C ATOM 615 OG1 THR A 43 6.351 -6.523 7.696 1.00 0.00 O ATOM 616 CG2 THR A 43 6.009 -4.447 8.882 1.00 0.00 C ATOM 0 H THR A 43 5.629 -6.196 5.156 1.00 0.00 H new ATOM 0 HA THR A 43 4.125 -4.653 7.186 1.00 0.00 H new ATOM 0 HB THR A 43 7.109 -4.692 7.072 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.107 -6.706 8.292 1.00 0.00 H new ATOM 0 HG21 THR A 43 6.862 -4.672 9.523 1.00 0.00 H new ATOM 0 HG22 THR A 43 5.925 -3.368 8.755 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.098 -4.830 9.342 1.00 0.00 H new ATOM 624 N ILE A 44 5.353 -2.411 6.393 1.00 0.00 N ATOM 625 CA ILE A 44 5.908 -1.248 5.735 1.00 0.00 C ATOM 626 C ILE A 44 7.421 -1.419 5.681 1.00 0.00 C ATOM 627 O ILE A 44 8.083 -1.489 6.717 1.00 0.00 O ATOM 628 CB ILE A 44 5.560 0.064 6.474 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.045 0.208 6.623 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.139 1.264 5.731 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.617 1.452 7.370 1.00 0.00 C ATOM 0 H ILE A 44 4.999 -2.252 7.336 1.00 0.00 H new ATOM 0 HA ILE A 44 5.480 -1.173 4.735 1.00 0.00 H new ATOM 0 HB ILE A 44 6.003 0.027 7.469 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.592 0.218 5.632 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.656 -0.668 7.143 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.885 2.180 6.265 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.223 1.167 5.672 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.723 1.304 4.724 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.529 1.482 7.434 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.039 1.436 8.375 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.974 2.335 6.840 1.00 0.00 H new ATOM 643 N ALA A 45 7.958 -1.487 4.473 1.00 0.00 N ATOM 644 CA ALA A 45 9.375 -1.748 4.280 1.00 0.00 C ATOM 645 C ALA A 45 10.196 -0.504 4.560 1.00 0.00 C ATOM 646 O ALA A 45 11.256 -0.573 5.179 1.00 0.00 O ATOM 647 CB ALA A 45 9.632 -2.246 2.866 1.00 0.00 C ATOM 0 H ALA A 45 7.431 -1.364 3.608 1.00 0.00 H new ATOM 0 HA ALA A 45 9.679 -2.522 4.985 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.697 -2.437 2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.075 -3.167 2.698 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.309 -1.491 2.150 1.00 0.00 H new ATOM 653 N HIS A 46 9.703 0.630 4.078 1.00 0.00 N ATOM 654 CA HIS A 46 10.342 1.914 4.324 1.00 0.00 C ATOM 655 C HIS A 46 9.408 3.033 3.897 1.00 0.00 C ATOM 656 O HIS A 46 8.489 2.810 3.105 1.00 0.00 O ATOM 657 CB HIS A 46 11.685 2.030 3.579 1.00 0.00 C ATOM 658 CG HIS A 46 11.574 1.997 2.082 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.351 3.122 1.316 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.658 0.962 1.214 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.304 2.780 0.042 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.488 1.476 -0.046 1.00 0.00 N ATOM 0 H HIS A 46 8.857 0.685 3.511 1.00 0.00 H new ATOM 0 HA HIS A 46 10.550 1.994 5.391 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.170 2.961 3.874 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.335 1.216 3.900 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.240 4.069 1.677 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.827 -0.074 1.466 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.142 3.453 -0.787 1.00 0.00 H new ATOM 671 N MET A 47 9.633 4.219 4.436 1.00 0.00 N ATOM 672 CA MET A 47 8.875 5.391 4.042 1.00 0.00 C ATOM 673 C MET A 47 9.319 5.819 2.653 1.00 0.00 C ATOM 674 O MET A 47 10.510 5.755 2.330 1.00 0.00 O ATOM 675 CB MET A 47 9.079 6.528 5.046 1.00 0.00 C ATOM 676 CG MET A 47 8.162 7.720 4.816 1.00 0.00 C ATOM 677 SD MET A 47 6.419 7.300 5.029 1.00 0.00 S ATOM 678 CE MET A 47 5.646 8.870 4.650 1.00 0.00 C ATOM 0 H MET A 47 10.339 4.395 5.151 1.00 0.00 H new ATOM 0 HA MET A 47 7.812 5.148 4.027 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.916 6.145 6.053 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.115 6.863 4.996 1.00 0.00 H new ATOM 0 HG2 MET A 47 8.428 8.518 5.509 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.319 8.107 3.809 1.00 0.00 H new ATOM 0 HE1 MET A 47 4.575 8.804 4.841 1.00 0.00 H new ATOM 0 HE2 MET A 47 6.079 9.649 5.277 1.00 0.00 H new ATOM 0 HE3 MET A 47 5.813 9.114 3.601 1.00 0.00 H new ATOM 688 N GLY A 48 8.375 6.219 1.827 1.00 0.00 N ATOM 689 CA GLY A 48 8.690 6.560 0.460 1.00 0.00 C ATOM 690 C GLY A 48 8.323 5.442 -0.487 1.00 0.00 C ATOM 691 O GLY A 48 8.290 4.276 -0.090 1.00 0.00 O ATOM 0 H GLY A 48 7.391 6.315 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.156 7.467 0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.755 6.777 0.374 1.00 0.00 H new ATOM 695 N GLU A 49 8.051 5.791 -1.733 1.00 0.00 N ATOM 696 CA GLU A 49 7.624 4.820 -2.730 1.00 0.00 C ATOM 697 C GLU A 49 8.747 3.840 -3.072 1.00 0.00 C ATOM 698 O GLU A 49 9.926 4.185 -2.996 1.00 0.00 O ATOM 699 CB GLU A 49 7.129 5.542 -3.983 1.00 0.00 C ATOM 700 CG GLU A 49 8.122 6.549 -4.542 1.00 0.00 C ATOM 701 CD GLU A 49 7.474 7.573 -5.450 1.00 0.00 C ATOM 702 OE1 GLU A 49 7.281 8.725 -5.008 1.00 0.00 O ATOM 703 OE2 GLU A 49 7.172 7.243 -6.615 1.00 0.00 O ATOM 0 H GLU A 49 8.119 6.747 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 49 6.803 4.238 -2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.903 4.803 -4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.196 6.056 -3.751 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.615 7.063 -3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.897 6.019 -5.095 1.00 0.00 H new ATOM 711 N CYS A 50 8.368 2.616 -3.425 1.00 0.00 N ATOM 712 CA CYS A 50 9.329 1.562 -3.730 1.00 0.00 C ATOM 713 C CYS A 50 10.188 1.929 -4.939 1.00 0.00 C ATOM 714 O CYS A 50 9.686 1.858 -6.078 1.00 0.00 O ATOM 715 CB CYS A 50 8.606 0.244 -3.983 1.00 0.00 C ATOM 716 SG CYS A 50 7.522 -0.282 -2.623 1.00 0.00 S ATOM 0 H CYS A 50 7.393 2.328 -3.507 1.00 0.00 H new ATOM 0 HA CYS A 50 9.987 1.449 -2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.011 0.337 -4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.346 -0.535 -4.165 1.00 0.00 H new TER 721 CYS A 50