USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 MET CE :methyl -152:sc= -0.0778 (180deg=-1.04) USER MOD Single : A 18 THR OG1 : rot -68:sc= -0.914! USER MOD Single : A 20 HIS : no HD1:sc= -1.07 X(o=-1.1,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -130:sc= -0.315 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -132:sc= 0.406 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 1.59 K(o=1.6,f=-12!) USER MOD Single : A 32 THR OG1 : rot -15:sc= 0.642! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 37 SER OG : rot -157:sc= 0.0784 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0285 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -8.414 -5.416 -1.516 1.00 0.00 N ATOM 13 CA MET A 16 -8.596 -4.099 -2.112 1.00 0.00 C ATOM 14 C MET A 16 -7.404 -3.200 -1.787 1.00 0.00 C ATOM 15 O MET A 16 -7.516 -2.266 -0.995 1.00 0.00 O ATOM 16 CB MET A 16 -9.891 -3.463 -1.597 1.00 0.00 C ATOM 17 CG MET A 16 -11.139 -4.279 -1.896 1.00 0.00 C ATOM 18 SD MET A 16 -11.460 -4.440 -3.663 1.00 0.00 S ATOM 19 CE MET A 16 -11.835 -2.743 -4.098 1.00 0.00 C ATOM 0 HA MET A 16 -8.663 -4.212 -3.194 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.811 -3.321 -0.519 1.00 0.00 H new ATOM 0 HB3 MET A 16 -10.000 -2.474 -2.042 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.032 -5.272 -1.459 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.998 -3.810 -1.416 1.00 0.00 H new ATOM 0 HE1 MET A 16 -12.506 -2.727 -4.957 1.00 0.00 H new ATOM 0 HE2 MET A 16 -12.315 -2.249 -3.254 1.00 0.00 H new ATOM 0 HE3 MET A 16 -10.912 -2.219 -4.348 1.00 0.00 H new ATOM 29 N TRP A 17 -6.261 -3.495 -2.403 1.00 0.00 N ATOM 30 CA TRP A 17 -5.047 -2.718 -2.171 1.00 0.00 C ATOM 31 C TRP A 17 -4.377 -2.325 -3.484 1.00 0.00 C ATOM 32 O TRP A 17 -4.513 -3.015 -4.495 1.00 0.00 O ATOM 33 CB TRP A 17 -4.047 -3.523 -1.334 1.00 0.00 C ATOM 34 CG TRP A 17 -4.622 -4.102 -0.080 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.414 -5.210 0.026 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.434 -3.616 1.253 1.00 0.00 C ATOM 37 NE1 TRP A 17 -5.734 -5.437 1.341 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.145 -4.473 2.113 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.736 -2.535 1.803 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.178 -4.286 3.493 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.768 -2.353 3.172 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.484 -3.224 4.003 1.00 0.00 C ATOM 0 H TRP A 17 -6.151 -4.264 -3.064 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.341 -1.815 -1.636 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.648 -4.333 -1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.208 -2.878 -1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -5.741 -5.819 -0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.316 -6.200 1.687 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.183 -1.857 1.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.731 -4.955 4.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.231 -1.524 3.609 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.488 -3.053 5.069 1.00 0.00 H new ATOM 53 N THR A 18 -3.654 -1.210 -3.455 1.00 0.00 N ATOM 54 CA THR A 18 -2.928 -0.733 -4.627 1.00 0.00 C ATOM 55 C THR A 18 -1.428 -0.807 -4.366 1.00 0.00 C ATOM 56 O THR A 18 -0.985 -0.669 -3.223 1.00 0.00 O ATOM 57 CB THR A 18 -3.318 0.709 -4.995 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.998 1.593 -3.918 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.804 0.804 -5.311 1.00 0.00 C ATOM 0 H THR A 18 -3.555 -0.618 -2.630 1.00 0.00 H new ATOM 0 HA THR A 18 -3.194 -1.375 -5.467 1.00 0.00 H new ATOM 0 HB THR A 18 -2.754 0.999 -5.882 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.585 1.406 -3.156 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.056 1.833 -5.568 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.040 0.151 -6.152 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.382 0.496 -4.440 1.00 0.00 H new ATOM 67 N GLU A 19 -0.645 -1.009 -5.421 1.00 0.00 N ATOM 68 CA GLU A 19 0.803 -1.132 -5.279 1.00 0.00 C ATOM 69 C GLU A 19 1.533 0.133 -5.723 1.00 0.00 C ATOM 70 O GLU A 19 1.275 0.672 -6.798 1.00 0.00 O ATOM 71 CB GLU A 19 1.303 -2.335 -6.086 1.00 0.00 C ATOM 72 CG GLU A 19 2.712 -2.782 -5.722 1.00 0.00 C ATOM 73 CD GLU A 19 3.781 -1.838 -6.237 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.935 -1.734 -7.472 1.00 0.00 O ATOM 75 OE2 GLU A 19 4.466 -1.208 -5.406 1.00 0.00 O ATOM 0 H GLU A 19 -0.986 -1.091 -6.379 1.00 0.00 H new ATOM 0 HA GLU A 19 1.020 -1.280 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.618 -3.170 -5.937 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.275 -2.085 -7.147 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.795 -2.860 -4.638 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.888 -3.778 -6.127 1.00 0.00 H new ATOM 82 N HIS A 20 2.448 0.592 -4.871 1.00 0.00 N ATOM 83 CA HIS A 20 3.249 1.780 -5.148 1.00 0.00 C ATOM 84 C HIS A 20 4.611 1.660 -4.469 1.00 0.00 C ATOM 85 O HIS A 20 4.807 0.799 -3.610 1.00 0.00 O ATOM 86 CB HIS A 20 2.530 3.040 -4.669 1.00 0.00 C ATOM 87 CG HIS A 20 1.486 3.540 -5.617 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.790 4.154 -6.815 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.134 3.523 -5.539 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.672 4.495 -7.430 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.346 4.121 -6.678 1.00 0.00 N ATOM 0 H HIS A 20 2.653 0.152 -3.974 1.00 0.00 H new ATOM 0 HA HIS A 20 3.394 1.857 -6.226 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.064 2.836 -3.705 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.266 3.827 -4.507 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.456 3.115 -4.732 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.603 4.995 -8.385 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.331 4.255 -6.906 1.00 0.00 H new ATOM 100 N LYS A 21 5.550 2.523 -4.844 1.00 0.00 N ATOM 101 CA LYS A 21 6.889 2.469 -4.267 1.00 0.00 C ATOM 102 C LYS A 21 7.302 3.790 -3.622 1.00 0.00 C ATOM 103 O LYS A 21 7.433 4.810 -4.298 1.00 0.00 O ATOM 104 CB LYS A 21 7.907 2.077 -5.339 1.00 0.00 C ATOM 105 CG LYS A 21 7.701 0.674 -5.889 1.00 0.00 C ATOM 106 CD LYS A 21 8.830 0.266 -6.825 1.00 0.00 C ATOM 107 CE LYS A 21 8.839 1.102 -8.096 1.00 0.00 C ATOM 108 NZ LYS A 21 9.940 0.700 -9.013 1.00 0.00 N ATOM 0 H LYS A 21 5.412 3.259 -5.536 1.00 0.00 H new ATOM 0 HA LYS A 21 6.868 1.715 -3.480 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.852 2.792 -6.160 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.910 2.150 -4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.638 -0.035 -5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.751 0.628 -6.422 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.785 0.375 -6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.725 -0.788 -7.084 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.882 0.996 -8.608 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.947 2.155 -7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.914 1.292 -9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.854 0.825 -8.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.823 -0.298 -9.280 1.00 0.00 H new ATOM 122 N SER A 22 7.500 3.756 -2.303 1.00 0.00 N ATOM 123 CA SER A 22 7.928 4.925 -1.549 1.00 0.00 C ATOM 124 C SER A 22 9.183 5.537 -2.171 1.00 0.00 C ATOM 125 O SER A 22 10.071 4.812 -2.628 1.00 0.00 O ATOM 126 CB SER A 22 8.213 4.540 -0.099 1.00 0.00 C ATOM 127 OG SER A 22 8.513 5.682 0.684 1.00 0.00 O ATOM 0 H SER A 22 7.368 2.920 -1.734 1.00 0.00 H new ATOM 0 HA SER A 22 7.125 5.662 -1.577 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.349 4.025 0.320 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.049 3.841 -0.063 1.00 0.00 H new ATOM 0 HG SER A 22 9.338 5.525 1.189 1.00 0.00 H new ATOM 133 N PRO A 23 9.281 6.883 -2.161 1.00 0.00 N ATOM 134 CA PRO A 23 10.416 7.612 -2.744 1.00 0.00 C ATOM 135 C PRO A 23 11.750 7.230 -2.117 1.00 0.00 C ATOM 136 O PRO A 23 12.805 7.412 -2.726 1.00 0.00 O ATOM 137 CB PRO A 23 10.094 9.084 -2.456 1.00 0.00 C ATOM 138 CG PRO A 23 8.625 9.111 -2.206 1.00 0.00 C ATOM 139 CD PRO A 23 8.302 7.800 -1.556 1.00 0.00 C ATOM 0 HA PRO A 23 10.529 7.386 -3.804 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.649 9.448 -1.592 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.363 9.720 -3.299 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.353 9.946 -1.561 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.071 9.234 -3.137 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.410 7.849 -0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.277 7.489 -1.760 1.00 0.00 H new ATOM 147 N ASP A 24 11.702 6.705 -0.897 1.00 0.00 N ATOM 148 CA ASP A 24 12.911 6.293 -0.197 1.00 0.00 C ATOM 149 C ASP A 24 13.394 4.944 -0.719 1.00 0.00 C ATOM 150 O ASP A 24 14.307 4.337 -0.157 1.00 0.00 O ATOM 151 CB ASP A 24 12.655 6.213 1.308 1.00 0.00 C ATOM 152 CG ASP A 24 12.246 7.548 1.897 1.00 0.00 C ATOM 153 OD1 ASP A 24 11.036 7.858 1.882 1.00 0.00 O ATOM 154 OD2 ASP A 24 13.135 8.285 2.372 1.00 0.00 O ATOM 0 H ASP A 24 10.839 6.555 -0.374 1.00 0.00 H new ATOM 0 HA ASP A 24 13.686 7.037 -0.381 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.873 5.479 1.502 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.556 5.859 1.809 1.00 0.00 H new ATOM 159 N GLY A 25 12.774 4.485 -1.803 1.00 0.00 N ATOM 160 CA GLY A 25 13.142 3.210 -2.387 1.00 0.00 C ATOM 161 C GLY A 25 12.471 2.046 -1.690 1.00 0.00 C ATOM 162 O GLY A 25 13.069 0.981 -1.531 1.00 0.00 O ATOM 0 H GLY A 25 12.022 4.976 -2.287 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.871 3.204 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.224 3.087 -2.335 1.00 0.00 H new ATOM 166 N ARG A 26 11.225 2.247 -1.269 1.00 0.00 N ATOM 167 CA ARG A 26 10.478 1.200 -0.577 1.00 0.00 C ATOM 168 C ARG A 26 9.207 0.850 -1.340 1.00 0.00 C ATOM 169 O ARG A 26 8.806 1.569 -2.250 1.00 0.00 O ATOM 170 CB ARG A 26 10.113 1.640 0.843 1.00 0.00 C ATOM 171 CG ARG A 26 11.111 2.601 1.465 1.00 0.00 C ATOM 172 CD ARG A 26 12.477 1.953 1.652 1.00 0.00 C ATOM 173 NE ARG A 26 13.499 2.930 2.018 1.00 0.00 N ATOM 174 CZ ARG A 26 14.737 2.605 2.379 1.00 0.00 C ATOM 175 NH1 ARG A 26 15.103 1.333 2.442 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.610 3.557 2.680 1.00 0.00 N ATOM 0 H ARG A 26 10.713 3.120 -1.394 1.00 0.00 H new ATOM 0 HA ARG A 26 11.117 0.319 -0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.131 2.113 0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.030 0.757 1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.210 3.483 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.735 2.942 2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.413 1.188 2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.769 1.450 0.730 1.00 0.00 H new ATOM 0 HE ARG A 26 13.249 3.919 1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.434 0.598 2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.054 1.089 2.719 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.332 4.537 2.634 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.560 3.309 2.957 1.00 0.00 H new ATOM 190 N THR A 27 8.593 -0.270 -0.977 1.00 0.00 N ATOM 191 CA THR A 27 7.358 -0.705 -1.617 1.00 0.00 C ATOM 192 C THR A 27 6.188 -0.583 -0.646 1.00 0.00 C ATOM 193 O THR A 27 6.046 -1.395 0.269 1.00 0.00 O ATOM 194 CB THR A 27 7.464 -2.163 -2.106 1.00 0.00 C ATOM 195 OG1 THR A 27 8.573 -2.300 -3.002 1.00 0.00 O ATOM 196 CG2 THR A 27 6.185 -2.594 -2.809 1.00 0.00 C ATOM 0 H THR A 27 8.930 -0.893 -0.243 1.00 0.00 H new ATOM 0 HA THR A 27 7.189 -0.060 -2.479 1.00 0.00 H new ATOM 0 HB THR A 27 7.616 -2.803 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.634 -3.229 -3.307 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.284 -3.626 -3.145 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.346 -2.517 -2.118 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.007 -1.948 -3.669 1.00 0.00 H new ATOM 204 N TYR A 28 5.351 0.433 -0.848 1.00 0.00 N ATOM 205 CA TYR A 28 4.204 0.654 0.030 1.00 0.00 C ATOM 206 C TYR A 28 2.896 0.367 -0.700 1.00 0.00 C ATOM 207 O TYR A 28 2.862 0.298 -1.930 1.00 0.00 O ATOM 208 CB TYR A 28 4.221 2.084 0.586 1.00 0.00 C ATOM 209 CG TYR A 28 3.603 3.132 -0.318 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.347 3.745 -1.319 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.278 3.524 -0.154 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.789 4.713 -2.134 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.713 4.493 -0.965 1.00 0.00 C ATOM 214 CZ TYR A 28 2.472 5.085 -1.951 1.00 0.00 C ATOM 215 OH TYR A 28 1.914 6.051 -2.762 1.00 0.00 O ATOM 0 H TYR A 28 5.444 1.111 -1.605 1.00 0.00 H new ATOM 0 HA TYR A 28 4.276 -0.039 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.694 2.093 1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.254 2.366 0.790 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.379 3.461 -1.463 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.680 3.064 0.619 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.381 5.176 -2.910 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.682 4.784 -0.826 1.00 0.00 H new ATOM 0 HH TYR A 28 1.443 6.710 -2.210 1.00 0.00 H new ATOM 225 N TYR A 29 1.819 0.199 0.063 1.00 0.00 N ATOM 226 CA TYR A 29 0.516 -0.094 -0.527 1.00 0.00 C ATOM 227 C TYR A 29 -0.559 0.855 -0.010 1.00 0.00 C ATOM 228 O TYR A 29 -0.561 1.230 1.160 1.00 0.00 O ATOM 229 CB TYR A 29 0.116 -1.541 -0.227 1.00 0.00 C ATOM 230 CG TYR A 29 1.043 -2.567 -0.840 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.260 -2.874 -0.246 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.700 -3.227 -2.013 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.110 -3.810 -0.802 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.545 -4.165 -2.576 1.00 0.00 C ATOM 235 CZ TYR A 29 2.748 -4.452 -1.967 1.00 0.00 C ATOM 236 OH TYR A 29 3.592 -5.384 -2.526 1.00 0.00 O ATOM 0 H TYR A 29 1.822 0.260 1.081 1.00 0.00 H new ATOM 0 HA TYR A 29 0.601 0.046 -1.605 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.092 -1.686 0.853 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.896 -1.713 -0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.547 -2.372 0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.242 -3.004 -2.493 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.053 -4.038 -0.327 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.264 -4.670 -3.488 1.00 0.00 H new ATOM 0 HH TYR A 29 3.187 -5.743 -3.343 1.00 0.00 H new ATOM 246 N TYR A 30 -1.472 1.236 -0.898 1.00 0.00 N ATOM 247 CA TYR A 30 -2.563 2.138 -0.540 1.00 0.00 C ATOM 248 C TYR A 30 -3.899 1.401 -0.596 1.00 0.00 C ATOM 249 O TYR A 30 -4.385 1.055 -1.673 1.00 0.00 O ATOM 250 CB TYR A 30 -2.571 3.361 -1.474 1.00 0.00 C ATOM 251 CG TYR A 30 -3.784 4.263 -1.328 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.970 3.977 -1.993 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.741 5.404 -0.532 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.077 4.796 -1.868 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.843 6.226 -0.403 1.00 0.00 C ATOM 256 CZ TYR A 30 -6.009 5.919 -1.071 1.00 0.00 C ATOM 257 OH TYR A 30 -7.108 6.739 -0.944 1.00 0.00 O ATOM 0 H TYR A 30 -1.478 0.934 -1.872 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.410 2.489 0.481 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.673 3.950 -1.287 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.516 3.014 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.028 3.099 -2.619 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.830 5.651 -0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -6.991 4.557 -2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.791 7.107 0.220 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.892 7.485 -0.346 1.00 0.00 H new ATOM 267 N ASN A 31 -4.471 1.146 0.576 1.00 0.00 N ATOM 268 CA ASN A 31 -5.753 0.457 0.673 1.00 0.00 C ATOM 269 C ASN A 31 -6.861 1.298 0.047 1.00 0.00 C ATOM 270 O ASN A 31 -7.103 2.434 0.464 1.00 0.00 O ATOM 271 CB ASN A 31 -6.085 0.163 2.136 1.00 0.00 C ATOM 272 CG ASN A 31 -7.312 -0.711 2.282 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.436 -0.218 2.311 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.104 -2.017 2.376 1.00 0.00 N ATOM 0 H ASN A 31 -4.066 1.407 1.475 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.680 -0.485 0.129 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.234 -0.328 2.608 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.245 1.102 2.666 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.895 -2.653 2.477 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.153 -2.385 2.347 1.00 0.00 H new ATOM 281 N THR A 32 -7.537 0.728 -0.948 1.00 0.00 N ATOM 282 CA THR A 32 -8.613 1.425 -1.648 1.00 0.00 C ATOM 283 C THR A 32 -9.964 1.235 -0.959 1.00 0.00 C ATOM 284 O THR A 32 -10.949 1.873 -1.329 1.00 0.00 O ATOM 285 CB THR A 32 -8.723 0.956 -3.113 1.00 0.00 C ATOM 286 OG1 THR A 32 -9.846 1.581 -3.746 1.00 0.00 O ATOM 287 CG2 THR A 32 -8.869 -0.557 -3.197 1.00 0.00 C ATOM 0 H THR A 32 -7.358 -0.217 -1.288 1.00 0.00 H new ATOM 0 HA THR A 32 -8.357 2.484 -1.625 1.00 0.00 H new ATOM 0 HB THR A 32 -7.806 1.244 -3.627 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.428 1.976 -3.064 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.944 -0.858 -4.242 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.999 -1.032 -2.744 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.769 -0.866 -2.665 1.00 0.00 H new ATOM 295 N GLU A 33 -10.009 0.363 0.046 1.00 0.00 N ATOM 296 CA GLU A 33 -11.249 0.112 0.775 1.00 0.00 C ATOM 297 C GLU A 33 -11.451 1.171 1.853 1.00 0.00 C ATOM 298 O GLU A 33 -12.291 2.059 1.716 1.00 0.00 O ATOM 299 CB GLU A 33 -11.232 -1.285 1.399 1.00 0.00 C ATOM 300 CG GLU A 33 -12.532 -1.658 2.093 1.00 0.00 C ATOM 301 CD GLU A 33 -12.522 -3.077 2.628 1.00 0.00 C ATOM 302 OE1 GLU A 33 -11.990 -3.291 3.738 1.00 0.00 O ATOM 303 OE2 GLU A 33 -13.044 -3.976 1.934 1.00 0.00 O ATOM 0 H GLU A 33 -9.208 -0.178 0.372 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.080 0.165 0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -11.022 -2.019 0.621 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.416 -1.342 2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.712 -0.965 2.915 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -13.359 -1.544 1.392 1.00 0.00 H new ATOM 310 N THR A 34 -10.675 1.067 2.926 1.00 0.00 N ATOM 311 CA THR A 34 -10.748 2.025 4.020 1.00 0.00 C ATOM 312 C THR A 34 -10.205 3.376 3.564 1.00 0.00 C ATOM 313 O THR A 34 -10.430 4.402 4.207 1.00 0.00 O ATOM 314 CB THR A 34 -9.951 1.543 5.248 1.00 0.00 C ATOM 315 OG1 THR A 34 -10.329 0.202 5.582 1.00 0.00 O ATOM 316 CG2 THR A 34 -10.191 2.451 6.446 1.00 0.00 C ATOM 0 H THR A 34 -9.987 0.326 3.061 1.00 0.00 H new ATOM 0 HA THR A 34 -11.795 2.122 4.307 1.00 0.00 H new ATOM 0 HB THR A 34 -8.891 1.573 4.996 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.817 -0.098 6.362 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.617 2.088 7.298 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.876 3.466 6.202 1.00 0.00 H new ATOM 0 HG23 THR A 34 -11.252 2.450 6.696 1.00 0.00 H new ATOM 324 N LYS A 35 -9.485 3.350 2.441 1.00 0.00 N ATOM 325 CA LYS A 35 -8.896 4.551 1.854 1.00 0.00 C ATOM 326 C LYS A 35 -7.760 5.084 2.715 1.00 0.00 C ATOM 327 O LYS A 35 -7.848 6.179 3.271 1.00 0.00 O ATOM 328 CB LYS A 35 -9.957 5.637 1.649 1.00 0.00 C ATOM 329 CG LYS A 35 -11.185 5.161 0.890 1.00 0.00 C ATOM 330 CD LYS A 35 -12.203 6.279 0.728 1.00 0.00 C ATOM 331 CE LYS A 35 -13.467 5.789 0.039 1.00 0.00 C ATOM 332 NZ LYS A 35 -14.457 6.883 -0.151 1.00 0.00 N ATOM 0 H LYS A 35 -9.295 2.497 1.915 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.489 4.275 0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.268 6.016 2.622 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.509 6.472 1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.888 4.792 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.641 4.325 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.456 6.686 1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.764 7.091 0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.209 5.361 -0.930 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.917 4.992 0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -15.304 6.507 -0.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.723 7.275 0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.038 7.633 -0.737 1.00 0.00 H new ATOM 346 N GLN A 36 -6.695 4.302 2.817 1.00 0.00 N ATOM 347 CA GLN A 36 -5.536 4.692 3.606 1.00 0.00 C ATOM 348 C GLN A 36 -4.278 4.023 3.071 1.00 0.00 C ATOM 349 O GLN A 36 -4.356 3.087 2.279 1.00 0.00 O ATOM 350 CB GLN A 36 -5.743 4.305 5.068 1.00 0.00 C ATOM 351 CG GLN A 36 -5.832 2.803 5.282 1.00 0.00 C ATOM 352 CD GLN A 36 -5.791 2.424 6.748 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.829 2.295 7.398 1.00 0.00 O ATOM 354 NE2 GLN A 36 -4.588 2.251 7.281 1.00 0.00 N ATOM 0 H GLN A 36 -6.610 3.393 2.363 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.417 5.773 3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.920 4.702 5.662 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.656 4.773 5.435 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.755 2.430 4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.008 2.315 4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.754 2.368 6.706 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.498 2.001 8.266 1.00 0.00 H new ATOM 363 N SER A 37 -3.123 4.511 3.499 1.00 0.00 N ATOM 364 CA SER A 37 -1.855 3.946 3.065 1.00 0.00 C ATOM 365 C SER A 37 -1.207 3.155 4.190 1.00 0.00 C ATOM 366 O SER A 37 -1.436 3.433 5.369 1.00 0.00 O ATOM 367 CB SER A 37 -0.920 5.045 2.576 1.00 0.00 C ATOM 368 OG SER A 37 -1.167 5.340 1.215 1.00 0.00 O ATOM 0 H SER A 37 -3.038 5.296 4.145 1.00 0.00 H new ATOM 0 HA SER A 37 -2.049 3.265 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.058 5.942 3.179 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.116 4.732 2.704 1.00 0.00 H new ATOM 0 HG SER A 37 -0.367 5.744 0.817 1.00 0.00 H new ATOM 374 N THR A 38 -0.395 2.171 3.824 1.00 0.00 N ATOM 375 CA THR A 38 0.266 1.331 4.809 1.00 0.00 C ATOM 376 C THR A 38 1.635 0.857 4.315 1.00 0.00 C ATOM 377 O THR A 38 1.928 0.896 3.115 1.00 0.00 O ATOM 378 CB THR A 38 -0.612 0.110 5.152 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.070 -0.585 6.283 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.707 -0.841 3.967 1.00 0.00 C ATOM 0 H THR A 38 -0.180 1.937 2.855 1.00 0.00 H new ATOM 0 HA THR A 38 0.415 1.934 5.705 1.00 0.00 H new ATOM 0 HB THR A 38 -1.613 0.469 5.392 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.635 -1.357 6.494 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.331 -1.694 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.148 -0.320 3.117 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.290 -1.191 3.700 1.00 0.00 H new ATOM 388 N TRP A 39 2.459 0.394 5.253 1.00 0.00 N ATOM 389 CA TRP A 39 3.804 -0.088 4.947 1.00 0.00 C ATOM 390 C TRP A 39 3.846 -1.613 4.960 1.00 0.00 C ATOM 391 O TRP A 39 2.989 -2.258 5.563 1.00 0.00 O ATOM 392 CB TRP A 39 4.805 0.433 5.982 1.00 0.00 C ATOM 393 CG TRP A 39 5.130 1.888 5.861 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.687 2.901 6.664 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.991 2.491 4.893 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.223 4.099 6.251 1.00 0.00 N ATOM 397 CE2 TRP A 39 6.026 3.871 5.163 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.737 1.993 3.822 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.780 4.759 4.401 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.482 2.875 3.065 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.500 4.243 3.359 1.00 0.00 C ATOM 0 H TRP A 39 2.215 0.343 6.242 1.00 0.00 H new ATOM 0 HA TRP A 39 4.069 0.278 3.955 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.406 0.246 6.979 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.728 -0.140 5.895 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.015 2.779 7.500 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.051 5.007 6.683 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.731 0.938 3.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.796 5.816 4.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.060 2.503 2.232 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.096 4.906 2.749 1.00 0.00 H new ATOM 478 N PRO B 6 -1.599 8.294 -4.797 1.00 0.00 N ATOM 479 CA PRO B 6 -1.903 8.077 -3.381 1.00 0.00 C ATOM 480 C PRO B 6 -0.736 8.485 -2.480 1.00 0.00 C ATOM 481 O PRO B 6 0.428 8.367 -2.868 1.00 0.00 O ATOM 482 CB PRO B 6 -2.151 6.563 -3.286 1.00 0.00 C ATOM 483 CG PRO B 6 -2.159 6.060 -4.693 1.00 0.00 C ATOM 484 CD PRO B 6 -1.325 7.029 -5.483 1.00 0.00 C ATOM 0 HA PRO B 6 -2.752 8.675 -3.049 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.371 6.075 -2.701 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.099 6.353 -2.791 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.746 5.053 -4.750 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.175 6.010 -5.084 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.266 6.772 -5.457 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.620 7.061 -6.532 1.00 0.00 H new ATOM 492 N PRO B 7 -1.039 8.950 -1.250 1.00 0.00 N ATOM 493 CA PRO B 7 -0.022 9.423 -0.308 1.00 0.00 C ATOM 494 C PRO B 7 0.713 8.295 0.402 1.00 0.00 C ATOM 495 O PRO B 7 0.155 7.230 0.636 1.00 0.00 O ATOM 496 CB PRO B 7 -0.839 10.239 0.688 1.00 0.00 C ATOM 497 CG PRO B 7 -2.172 9.574 0.716 1.00 0.00 C ATOM 498 CD PRO B 7 -2.393 8.990 -0.657 1.00 0.00 C ATOM 0 HA PRO B 7 0.767 9.982 -0.811 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.376 10.239 1.675 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.922 11.280 0.374 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -2.200 8.794 1.477 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.956 10.289 0.963 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.834 7.995 -0.601 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.070 9.606 -1.249 1.00 0.00 H new ATOM 506 N LEU B 8 1.973 8.544 0.736 1.00 0.00 N ATOM 507 CA LEU B 8 2.789 7.558 1.434 1.00 0.00 C ATOM 508 C LEU B 8 2.427 7.539 2.924 1.00 0.00 C ATOM 509 O LEU B 8 2.068 8.575 3.484 1.00 0.00 O ATOM 510 CB LEU B 8 4.270 7.915 1.245 1.00 0.00 C ATOM 511 CG LEU B 8 5.270 6.986 1.924 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.425 5.716 1.111 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.610 7.684 2.094 1.00 0.00 C ATOM 0 H LEU B 8 2.453 9.421 0.535 1.00 0.00 H new ATOM 0 HA LEU B 8 2.602 6.565 1.025 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.486 7.932 0.177 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.431 8.926 1.619 1.00 0.00 H new ATOM 0 HG LEU B 8 4.897 6.723 2.914 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.141 5.056 1.601 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.461 5.213 1.034 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.785 5.965 0.113 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.313 7.008 2.580 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.998 7.970 1.116 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.481 8.576 2.708 1.00 0.00 H new ATOM 525 N PRO B 9 2.512 6.369 3.594 1.00 0.00 N ATOM 526 CA PRO B 9 2.201 6.258 5.018 1.00 0.00 C ATOM 527 C PRO B 9 3.343 6.766 5.892 1.00 0.00 C ATOM 528 O PRO B 9 4.510 6.668 5.513 1.00 0.00 O ATOM 529 CB PRO B 9 1.990 4.754 5.249 1.00 0.00 C ATOM 530 CG PRO B 9 2.207 4.082 3.928 1.00 0.00 C ATOM 531 CD PRO B 9 2.893 5.070 3.029 1.00 0.00 C ATOM 0 HA PRO B 9 1.331 6.859 5.283 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.688 4.375 5.995 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.985 4.557 5.623 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.816 3.186 4.049 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.257 3.766 3.497 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.974 4.932 3.032 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.562 4.969 1.995 1.00 0.00 H new ATOM 539 N PRO B 10 3.028 7.315 7.081 1.00 0.00 N ATOM 540 CA PRO B 10 4.044 7.827 8.000 1.00 0.00 C ATOM 541 C PRO B 10 4.716 6.711 8.795 1.00 0.00 C ATOM 542 O PRO B 10 5.648 6.080 8.253 1.00 0.00 O ATOM 543 CB PRO B 10 3.239 8.742 8.922 1.00 0.00 C ATOM 544 CG PRO B 10 1.884 8.123 8.966 1.00 0.00 C ATOM 545 CD PRO B 10 1.662 7.488 7.618 1.00 0.00 C ATOM 546 OXT PRO B 10 4.306 6.477 9.953 1.00 0.00 O ATOM 0 HA PRO B 10 4.860 8.331 7.482 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.684 8.796 9.916 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.199 9.760 8.535 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.823 7.379 9.760 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.121 8.873 9.172 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.143 6.534 7.706 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.055 8.123 6.972 1.00 0.00 H new