USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 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 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 65:sc= 0.304 USER MOD Single : A 20 HIS : no HE2:sc= -1.81 K(o=-1.8,f=-3.1) USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= -0.0172 (180deg=-0.156) USER MOD Single : A 22 SER OG : rot -130:sc= -0.0886 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -151:sc= 0.567 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= -0.0134 K(o=-0.013,f=-10!) USER MOD Single : A 32 THR OG1 : rot 173:sc= -0.635 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 169:sc= -0.0404 (180deg=-0.228) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 37 SER OG : rot -167:sc= 1.28 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.235 USER MOD ----------------------------------------------------------------- ATOM 12 N MET A 16 -8.497 -5.203 -2.020 1.00 0.00 N ATOM 13 CA MET A 16 -8.387 -3.934 -2.732 1.00 0.00 C ATOM 14 C MET A 16 -7.162 -3.162 -2.256 1.00 0.00 C ATOM 15 O MET A 16 -7.211 -2.460 -1.242 1.00 0.00 O ATOM 16 CB MET A 16 -9.651 -3.098 -2.527 1.00 0.00 C ATOM 17 CG MET A 16 -10.931 -3.828 -2.898 1.00 0.00 C ATOM 18 SD MET A 16 -10.972 -4.319 -4.633 1.00 0.00 S ATOM 19 CE MET A 16 -12.542 -5.179 -4.702 1.00 0.00 C ATOM 0 HA MET A 16 -8.275 -4.143 -3.796 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.708 -2.791 -1.483 1.00 0.00 H new ATOM 0 HB3 MET A 16 -9.576 -2.189 -3.123 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.034 -4.714 -2.271 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.786 -3.186 -2.686 1.00 0.00 H new ATOM 0 HE1 MET A 16 -12.713 -5.544 -5.715 1.00 0.00 H new ATOM 0 HE2 MET A 16 -12.526 -6.021 -4.010 1.00 0.00 H new ATOM 0 HE3 MET A 16 -13.344 -4.495 -4.423 1.00 0.00 H new ATOM 29 N TRP A 17 -6.063 -3.292 -2.993 1.00 0.00 N ATOM 30 CA TRP A 17 -4.823 -2.617 -2.631 1.00 0.00 C ATOM 31 C TRP A 17 -4.143 -1.990 -3.842 1.00 0.00 C ATOM 32 O TRP A 17 -4.203 -2.522 -4.950 1.00 0.00 O ATOM 33 CB TRP A 17 -3.860 -3.606 -1.976 1.00 0.00 C ATOM 34 CG TRP A 17 -4.408 -4.248 -0.744 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.162 -5.384 -0.676 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.243 -3.794 0.602 1.00 0.00 C ATOM 37 NE1 TRP A 17 -5.474 -5.665 0.630 1.00 0.00 N ATOM 38 CE2 TRP A 17 -4.922 -4.702 1.434 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.586 -2.707 1.184 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -4.961 -4.556 2.818 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.627 -2.564 2.555 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.309 -3.485 3.358 1.00 0.00 C ATOM 0 H TRP A 17 -6.006 -3.856 -3.841 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.080 -1.821 -1.932 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.604 -4.382 -2.697 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -2.935 -3.087 -1.724 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -5.468 -5.975 -1.526 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.026 -6.460 0.950 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.056 -1.992 0.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.487 -5.264 3.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.124 -1.727 3.017 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.320 -3.345 4.429 1.00 0.00 H new ATOM 53 N THR A 18 -3.496 -0.854 -3.611 1.00 0.00 N ATOM 54 CA THR A 18 -2.769 -0.156 -4.650 1.00 0.00 C ATOM 55 C THR A 18 -1.273 -0.376 -4.453 1.00 0.00 C ATOM 56 O THR A 18 -0.778 -0.302 -3.331 1.00 0.00 O ATOM 57 CB THR A 18 -3.074 1.349 -4.622 1.00 0.00 C ATOM 58 OG1 THR A 18 -4.387 1.573 -4.090 1.00 0.00 O ATOM 59 CG2 THR A 18 -2.989 1.932 -6.015 1.00 0.00 C ATOM 0 H THR A 18 -3.464 -0.397 -2.700 1.00 0.00 H new ATOM 0 HA THR A 18 -3.082 -0.551 -5.617 1.00 0.00 H new ATOM 0 HB THR A 18 -2.336 1.839 -3.987 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.411 1.294 -3.151 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.208 2.999 -5.977 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.985 1.782 -6.412 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.713 1.436 -6.662 1.00 0.00 H new ATOM 67 N GLU A 19 -0.553 -0.644 -5.537 1.00 0.00 N ATOM 68 CA GLU A 19 0.882 -0.899 -5.441 1.00 0.00 C ATOM 69 C GLU A 19 1.702 0.294 -5.924 1.00 0.00 C ATOM 70 O GLU A 19 1.569 0.735 -7.065 1.00 0.00 O ATOM 71 CB GLU A 19 1.252 -2.144 -6.252 1.00 0.00 C ATOM 72 CG GLU A 19 2.711 -2.548 -6.116 1.00 0.00 C ATOM 73 CD GLU A 19 3.059 -3.761 -6.958 1.00 0.00 C ATOM 74 OE1 GLU A 19 2.888 -4.895 -6.465 1.00 0.00 O ATOM 75 OE2 GLU A 19 3.504 -3.575 -8.110 1.00 0.00 O ATOM 0 H GLU A 19 -0.933 -0.690 -6.483 1.00 0.00 H new ATOM 0 HA GLU A 19 1.117 -1.064 -4.389 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.623 -2.975 -5.934 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.031 -1.961 -7.304 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.345 -1.712 -6.410 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.930 -2.761 -5.070 1.00 0.00 H new ATOM 82 N HIS A 20 2.554 0.806 -5.038 1.00 0.00 N ATOM 83 CA HIS A 20 3.415 1.939 -5.357 1.00 0.00 C ATOM 84 C HIS A 20 4.749 1.814 -4.623 1.00 0.00 C ATOM 85 O HIS A 20 4.880 1.018 -3.692 1.00 0.00 O ATOM 86 CB HIS A 20 2.725 3.254 -4.996 1.00 0.00 C ATOM 87 CG HIS A 20 1.529 3.551 -5.846 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.614 4.180 -7.071 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.215 3.296 -5.647 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.405 4.297 -7.589 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.462 3.767 -6.744 1.00 0.00 N ATOM 0 H HIS A 20 2.665 0.450 -4.089 1.00 0.00 H new ATOM 0 HA HIS A 20 3.608 1.937 -6.430 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.419 3.220 -3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.441 4.070 -5.092 1.00 0.00 H new ATOM 0 HD1 HIS A 20 2.477 4.504 -7.508 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.220 2.812 -4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.166 4.749 -8.540 1.00 0.00 H new ATOM 100 N LYS A 21 5.737 2.604 -5.039 1.00 0.00 N ATOM 101 CA LYS A 21 7.059 2.546 -4.424 1.00 0.00 C ATOM 102 C LYS A 21 7.456 3.859 -3.751 1.00 0.00 C ATOM 103 O LYS A 21 7.628 4.882 -4.415 1.00 0.00 O ATOM 104 CB LYS A 21 8.111 2.179 -5.471 1.00 0.00 C ATOM 105 CG LYS A 21 7.972 0.767 -6.014 1.00 0.00 C ATOM 106 CD LYS A 21 9.074 0.445 -7.010 1.00 0.00 C ATOM 107 CE LYS A 21 8.984 -0.992 -7.497 1.00 0.00 C ATOM 108 NZ LYS A 21 7.693 -1.265 -8.187 1.00 0.00 N ATOM 0 H LYS A 21 5.648 3.286 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 21 7.010 1.780 -3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.047 2.884 -6.299 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.102 2.293 -5.032 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.004 0.054 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.000 0.655 -6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.006 1.123 -7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.046 0.612 -6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.810 -1.197 -8.178 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.093 -1.670 -6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.743 -2.188 -8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.922 -1.277 -7.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.511 -0.521 -8.891 1.00 0.00 H new ATOM 122 N SER A 22 7.596 3.817 -2.426 1.00 0.00 N ATOM 123 CA SER A 22 8.009 4.981 -1.653 1.00 0.00 C ATOM 124 C SER A 22 9.313 5.554 -2.211 1.00 0.00 C ATOM 125 O SER A 22 10.212 4.800 -2.598 1.00 0.00 O ATOM 126 CB SER A 22 8.210 4.595 -0.189 1.00 0.00 C ATOM 127 OG SER A 22 8.506 5.732 0.603 1.00 0.00 O ATOM 0 H SER A 22 7.427 2.982 -1.865 1.00 0.00 H new ATOM 0 HA SER A 22 7.227 5.737 -1.724 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.310 4.109 0.189 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.021 3.871 -0.109 1.00 0.00 H new ATOM 0 HG SER A 22 9.300 5.553 1.149 1.00 0.00 H new ATOM 133 N PRO A 23 9.440 6.895 -2.230 1.00 0.00 N ATOM 134 CA PRO A 23 10.624 7.582 -2.764 1.00 0.00 C ATOM 135 C PRO A 23 11.902 7.215 -2.022 1.00 0.00 C ATOM 136 O PRO A 23 13.004 7.442 -2.520 1.00 0.00 O ATOM 137 CB PRO A 23 10.302 9.070 -2.570 1.00 0.00 C ATOM 138 CG PRO A 23 8.823 9.126 -2.406 1.00 0.00 C ATOM 139 CD PRO A 23 8.448 7.851 -1.711 1.00 0.00 C ATOM 0 HA PRO A 23 10.811 7.305 -3.801 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.812 9.473 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.627 9.659 -3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.526 9.995 -1.819 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.324 9.208 -3.372 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.508 7.948 -0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.429 7.545 -1.948 1.00 0.00 H new ATOM 147 N ASP A 24 11.751 6.653 -0.828 1.00 0.00 N ATOM 148 CA ASP A 24 12.900 6.250 -0.028 1.00 0.00 C ATOM 149 C ASP A 24 13.392 4.875 -0.468 1.00 0.00 C ATOM 150 O ASP A 24 14.214 4.251 0.202 1.00 0.00 O ATOM 151 CB ASP A 24 12.537 6.232 1.458 1.00 0.00 C ATOM 152 CG ASP A 24 13.757 6.128 2.354 1.00 0.00 C ATOM 153 OD1 ASP A 24 14.393 7.170 2.613 1.00 0.00 O ATOM 154 OD2 ASP A 24 14.076 5.004 2.793 1.00 0.00 O ATOM 0 H ASP A 24 10.847 6.467 -0.394 1.00 0.00 H new ATOM 0 HA ASP A 24 13.700 6.974 -0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.986 7.139 1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.872 5.391 1.656 1.00 0.00 H new ATOM 159 N GLY A 25 12.879 4.414 -1.606 1.00 0.00 N ATOM 160 CA GLY A 25 13.267 3.118 -2.127 1.00 0.00 C ATOM 161 C GLY A 25 12.522 1.980 -1.459 1.00 0.00 C ATOM 162 O GLY A 25 13.099 0.925 -1.193 1.00 0.00 O ATOM 0 H GLY A 25 12.200 4.918 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.080 3.090 -3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.339 2.979 -1.986 1.00 0.00 H new ATOM 166 N ARG A 26 11.236 2.190 -1.189 1.00 0.00 N ATOM 167 CA ARG A 26 10.417 1.167 -0.541 1.00 0.00 C ATOM 168 C ARG A 26 9.179 0.856 -1.369 1.00 0.00 C ATOM 169 O ARG A 26 8.846 1.586 -2.300 1.00 0.00 O ATOM 170 CB ARG A 26 9.975 1.616 0.857 1.00 0.00 C ATOM 171 CG ARG A 26 10.982 2.482 1.591 1.00 0.00 C ATOM 172 CD ARG A 26 12.274 1.732 1.875 1.00 0.00 C ATOM 173 NE ARG A 26 13.106 2.427 2.852 1.00 0.00 N ATOM 174 CZ ARG A 26 14.333 2.038 3.189 1.00 0.00 C ATOM 175 NH1 ARG A 26 14.875 0.971 2.617 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.020 2.720 4.095 1.00 0.00 N ATOM 0 H ARG A 26 10.740 3.054 -1.407 1.00 0.00 H new ATOM 0 HA ARG A 26 11.032 0.272 -0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.039 2.167 0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.769 0.732 1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.200 3.369 0.996 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.548 2.827 2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.040 0.733 2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.832 1.607 0.947 1.00 0.00 H new ATOM 0 HE ARG A 26 12.725 3.259 3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.351 0.446 1.917 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.816 0.675 2.877 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.608 3.543 4.534 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.961 2.421 4.353 1.00 0.00 H new ATOM 190 N THR A 27 8.514 -0.242 -1.034 1.00 0.00 N ATOM 191 CA THR A 27 7.292 -0.637 -1.721 1.00 0.00 C ATOM 192 C THR A 27 6.112 -0.543 -0.761 1.00 0.00 C ATOM 193 O THR A 27 5.941 -1.397 0.111 1.00 0.00 O ATOM 194 CB THR A 27 7.384 -2.071 -2.277 1.00 0.00 C ATOM 195 OG1 THR A 27 8.529 -2.192 -3.130 1.00 0.00 O ATOM 196 CG2 THR A 27 6.127 -2.430 -3.057 1.00 0.00 C ATOM 0 H THR A 27 8.802 -0.876 -0.289 1.00 0.00 H new ATOM 0 HA THR A 27 7.151 0.042 -2.562 1.00 0.00 H new ATOM 0 HB THR A 27 7.481 -2.758 -1.436 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.582 -3.106 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.214 -3.447 -3.440 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.260 -2.363 -2.400 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.006 -1.738 -3.890 1.00 0.00 H new ATOM 204 N TYR A 28 5.300 0.496 -0.923 1.00 0.00 N ATOM 205 CA TYR A 28 4.150 0.706 -0.050 1.00 0.00 C ATOM 206 C TYR A 28 2.844 0.442 -0.792 1.00 0.00 C ATOM 207 O TYR A 28 2.822 0.370 -2.022 1.00 0.00 O ATOM 208 CB TYR A 28 4.173 2.129 0.515 1.00 0.00 C ATOM 209 CG TYR A 28 3.702 3.191 -0.454 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.551 3.690 -1.435 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.413 3.703 -0.378 1.00 0.00 C ATOM 212 CE1 TYR A 28 4.126 4.671 -2.312 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.981 4.681 -1.253 1.00 0.00 C ATOM 214 CZ TYR A 28 2.841 5.162 -2.218 1.00 0.00 C ATOM 215 OH TYR A 28 2.414 6.138 -3.089 1.00 0.00 O ATOM 0 H TYR A 28 5.416 1.204 -1.648 1.00 0.00 H new ATOM 0 HA TYR A 28 4.211 -0.001 0.777 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.547 2.164 1.406 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.189 2.366 0.830 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.557 3.306 -1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.737 3.330 0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.798 5.051 -3.067 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.975 5.067 -1.182 1.00 0.00 H new ATOM 0 HH TYR A 28 1.730 6.689 -2.654 1.00 0.00 H new ATOM 225 N TYR A 29 1.754 0.299 -0.040 1.00 0.00 N ATOM 226 CA TYR A 29 0.450 0.028 -0.640 1.00 0.00 C ATOM 227 C TYR A 29 -0.632 0.946 -0.078 1.00 0.00 C ATOM 228 O TYR A 29 -0.514 1.453 1.037 1.00 0.00 O ATOM 229 CB TYR A 29 0.058 -1.433 -0.414 1.00 0.00 C ATOM 230 CG TYR A 29 0.987 -2.420 -1.084 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.202 -2.764 -0.504 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.651 -3.004 -2.299 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.055 -3.662 -1.116 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.499 -3.904 -2.917 1.00 0.00 C ATOM 235 CZ TYR A 29 2.700 -4.229 -2.322 1.00 0.00 C ATOM 236 OH TYR A 29 3.547 -5.122 -2.933 1.00 0.00 O ATOM 0 H TYR A 29 1.748 0.366 0.978 1.00 0.00 H new ATOM 0 HA TYR A 29 0.534 0.222 -1.709 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.039 -1.634 0.657 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.955 -1.590 -0.785 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.484 -2.322 0.440 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.288 -2.751 -2.768 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.996 -3.919 -0.652 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.222 -4.350 -3.861 1.00 0.00 H new ATOM 0 HH TYR A 29 3.148 -5.429 -3.774 1.00 0.00 H new ATOM 246 N TYR A 30 -1.686 1.150 -0.864 1.00 0.00 N ATOM 247 CA TYR A 30 -2.802 1.998 -0.457 1.00 0.00 C ATOM 248 C TYR A 30 -4.091 1.184 -0.366 1.00 0.00 C ATOM 249 O TYR A 30 -4.616 0.721 -1.379 1.00 0.00 O ATOM 250 CB TYR A 30 -2.977 3.152 -1.451 1.00 0.00 C ATOM 251 CG TYR A 30 -4.069 4.135 -1.072 1.00 0.00 C ATOM 252 CD1 TYR A 30 -5.409 3.813 -1.240 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.755 5.383 -0.549 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.407 4.706 -0.894 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.747 6.282 -0.202 1.00 0.00 C ATOM 256 CZ TYR A 30 -6.071 5.937 -0.377 1.00 0.00 C ATOM 257 OH TYR A 30 -7.061 6.828 -0.032 1.00 0.00 O ATOM 0 H TYR A 30 -1.790 0.737 -1.791 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.582 2.408 0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.033 3.690 -1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.200 2.739 -2.435 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.677 2.849 -1.648 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.719 5.656 -0.411 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.445 4.439 -1.029 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.487 7.248 0.204 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.655 7.648 0.318 1.00 0.00 H new ATOM 267 N ASN A 31 -4.598 1.014 0.852 1.00 0.00 N ATOM 268 CA ASN A 31 -5.830 0.262 1.074 1.00 0.00 C ATOM 269 C ASN A 31 -7.037 1.055 0.580 1.00 0.00 C ATOM 270 O ASN A 31 -7.230 2.207 0.975 1.00 0.00 O ATOM 271 CB ASN A 31 -5.994 -0.062 2.559 1.00 0.00 C ATOM 272 CG ASN A 31 -7.020 -1.151 2.807 1.00 0.00 C ATOM 273 OD1 ASN A 31 -7.930 -1.358 2.004 1.00 0.00 O ATOM 274 ND2 ASN A 31 -6.884 -1.850 3.927 1.00 0.00 N ATOM 0 H ASN A 31 -4.174 1.387 1.701 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.768 -0.670 0.512 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.033 -0.373 2.968 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.291 0.840 3.094 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.548 -2.591 4.149 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.115 -1.646 4.565 1.00 0.00 H new ATOM 281 N THR A 32 -7.848 0.439 -0.278 1.00 0.00 N ATOM 282 CA THR A 32 -9.027 1.111 -0.819 1.00 0.00 C ATOM 283 C THR A 32 -10.271 0.831 0.022 1.00 0.00 C ATOM 284 O THR A 32 -11.268 1.547 -0.074 1.00 0.00 O ATOM 285 CB THR A 32 -9.311 0.697 -2.280 1.00 0.00 C ATOM 286 OG1 THR A 32 -10.431 -0.195 -2.328 1.00 0.00 O ATOM 287 CG2 THR A 32 -8.101 0.021 -2.905 1.00 0.00 C ATOM 0 H THR A 32 -7.712 -0.516 -0.611 1.00 0.00 H new ATOM 0 HA THR A 32 -8.803 2.177 -0.790 1.00 0.00 H new ATOM 0 HB THR A 32 -9.535 1.601 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.676 -0.363 -3.262 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.331 -0.259 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.255 0.709 -2.897 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.848 -0.872 -2.334 1.00 0.00 H new ATOM 295 N GLU A 33 -10.210 -0.212 0.848 1.00 0.00 N ATOM 296 CA GLU A 33 -11.338 -0.574 1.701 1.00 0.00 C ATOM 297 C GLU A 33 -11.535 0.461 2.802 1.00 0.00 C ATOM 298 O GLU A 33 -12.627 1.001 2.972 1.00 0.00 O ATOM 299 CB GLU A 33 -11.121 -1.958 2.316 1.00 0.00 C ATOM 300 CG GLU A 33 -11.123 -3.087 1.296 1.00 0.00 C ATOM 301 CD GLU A 33 -12.447 -3.218 0.570 1.00 0.00 C ATOM 302 OE1 GLU A 33 -12.619 -2.559 -0.477 1.00 0.00 O ATOM 303 OE2 GLU A 33 -13.315 -3.977 1.050 1.00 0.00 O ATOM 0 H GLU A 33 -9.395 -0.818 0.944 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.236 -0.600 1.083 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.171 -1.964 2.850 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -11.902 -2.145 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.330 -2.915 0.568 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.895 -4.026 1.800 1.00 0.00 H new ATOM 310 N THR A 34 -10.469 0.732 3.548 1.00 0.00 N ATOM 311 CA THR A 34 -10.518 1.707 4.629 1.00 0.00 C ATOM 312 C THR A 34 -10.072 3.080 4.137 1.00 0.00 C ATOM 313 O THR A 34 -10.219 4.085 4.835 1.00 0.00 O ATOM 314 CB THR A 34 -9.627 1.276 5.810 1.00 0.00 C ATOM 315 OG1 THR A 34 -9.892 -0.090 6.148 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.868 2.155 7.029 1.00 0.00 C ATOM 0 H THR A 34 -9.559 0.288 3.422 1.00 0.00 H new ATOM 0 HA THR A 34 -11.552 1.763 4.970 1.00 0.00 H new ATOM 0 HB THR A 34 -8.586 1.385 5.505 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.321 -0.358 6.898 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.226 1.827 7.846 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.640 3.192 6.781 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.912 2.076 7.334 1.00 0.00 H new ATOM 324 N LYS A 35 -9.527 3.107 2.922 1.00 0.00 N ATOM 325 CA LYS A 35 -9.051 4.345 2.312 1.00 0.00 C ATOM 326 C LYS A 35 -7.915 4.949 3.127 1.00 0.00 C ATOM 327 O LYS A 35 -8.052 6.028 3.702 1.00 0.00 O ATOM 328 CB LYS A 35 -10.198 5.350 2.175 1.00 0.00 C ATOM 329 CG LYS A 35 -11.431 4.775 1.500 1.00 0.00 C ATOM 330 CD LYS A 35 -12.545 5.805 1.403 1.00 0.00 C ATOM 331 CE LYS A 35 -13.759 5.247 0.677 1.00 0.00 C ATOM 332 NZ LYS A 35 -14.316 4.050 1.365 1.00 0.00 N ATOM 0 H LYS A 35 -9.404 2.280 2.338 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.672 4.109 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.472 5.713 3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.850 6.211 1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.170 4.425 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.783 3.909 2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.834 6.125 2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.180 6.688 0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -14.527 6.017 0.610 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.482 4.983 -0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -15.241 3.812 0.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.666 3.247 1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.431 4.254 2.378 1.00 0.00 H new ATOM 346 N GLN A 36 -6.793 4.243 3.165 1.00 0.00 N ATOM 347 CA GLN A 36 -5.628 4.702 3.910 1.00 0.00 C ATOM 348 C GLN A 36 -4.343 4.138 3.317 1.00 0.00 C ATOM 349 O GLN A 36 -4.374 3.214 2.504 1.00 0.00 O ATOM 350 CB GLN A 36 -5.744 4.293 5.378 1.00 0.00 C ATOM 351 CG GLN A 36 -5.794 2.789 5.588 1.00 0.00 C ATOM 352 CD GLN A 36 -5.564 2.399 7.034 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.509 2.266 7.811 1.00 0.00 O ATOM 354 NE2 GLN A 36 -4.301 2.218 7.404 1.00 0.00 N ATOM 0 H GLN A 36 -6.665 3.350 2.689 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.591 5.789 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.896 4.700 5.928 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.643 4.741 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.763 2.412 5.263 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.040 2.312 4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.549 2.339 6.726 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.084 1.958 8.366 1.00 0.00 H new ATOM 363 N SER A 37 -3.214 4.702 3.729 1.00 0.00 N ATOM 364 CA SER A 37 -1.912 4.260 3.244 1.00 0.00 C ATOM 365 C SER A 37 -1.208 3.422 4.305 1.00 0.00 C ATOM 366 O SER A 37 -1.257 3.742 5.492 1.00 0.00 O ATOM 367 CB SER A 37 -1.056 5.472 2.874 1.00 0.00 C ATOM 368 OG SER A 37 -1.728 6.298 1.940 1.00 0.00 O ATOM 0 H SER A 37 -3.174 5.469 4.400 1.00 0.00 H new ATOM 0 HA SER A 37 -2.057 3.644 2.356 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.823 6.045 3.771 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.107 5.138 2.454 1.00 0.00 H new ATOM 0 HG SER A 37 -1.095 6.941 1.557 1.00 0.00 H new ATOM 374 N THR A 38 -0.549 2.348 3.873 1.00 0.00 N ATOM 375 CA THR A 38 0.145 1.465 4.803 1.00 0.00 C ATOM 376 C THR A 38 1.458 0.933 4.227 1.00 0.00 C ATOM 377 O THR A 38 1.703 0.998 3.016 1.00 0.00 O ATOM 378 CB THR A 38 -0.747 0.274 5.198 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.073 -0.548 6.160 1.00 0.00 O ATOM 380 CG2 THR A 38 -1.102 -0.560 3.976 1.00 0.00 C ATOM 0 H THR A 38 -0.482 2.072 2.893 1.00 0.00 H new ATOM 0 HA THR A 38 0.374 2.065 5.684 1.00 0.00 H new ATOM 0 HB THR A 38 -1.665 0.665 5.635 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.648 -1.302 6.406 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.733 -1.396 4.277 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.639 0.059 3.257 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.189 -0.940 3.518 1.00 0.00 H new ATOM 388 N TRP A 39 2.285 0.388 5.116 1.00 0.00 N ATOM 389 CA TRP A 39 3.581 -0.172 4.750 1.00 0.00 C ATOM 390 C TRP A 39 3.516 -1.696 4.730 1.00 0.00 C ATOM 391 O TRP A 39 2.573 -2.288 5.257 1.00 0.00 O ATOM 392 CB TRP A 39 4.648 0.265 5.757 1.00 0.00 C ATOM 393 CG TRP A 39 4.996 1.719 5.697 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.588 2.703 6.553 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.842 2.349 4.735 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.134 3.909 6.179 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.908 3.715 5.063 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.552 1.885 3.627 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.657 4.623 4.320 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.294 2.784 2.890 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.344 4.139 3.239 1.00 0.00 C ATOM 0 H TRP A 39 2.074 0.323 6.112 1.00 0.00 H new ATOM 0 HA TRP A 39 3.841 0.194 3.757 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.300 0.028 6.762 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.552 -0.320 5.587 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.933 2.556 7.399 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.988 4.800 6.653 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.521 0.841 3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.695 5.669 4.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.846 2.437 2.029 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.937 4.817 2.643 1.00 0.00 H new ATOM 478 N PRO B 6 -1.450 7.902 -4.867 1.00 0.00 N ATOM 479 CA PRO B 6 -1.798 7.844 -3.448 1.00 0.00 C ATOM 480 C PRO B 6 -0.663 8.349 -2.561 1.00 0.00 C ATOM 481 O PRO B 6 0.510 8.235 -2.921 1.00 0.00 O ATOM 482 CB PRO B 6 -2.064 6.356 -3.185 1.00 0.00 C ATOM 483 CG PRO B 6 -1.947 5.673 -4.506 1.00 0.00 C ATOM 484 CD PRO B 6 -1.105 6.568 -5.371 1.00 0.00 C ATOM 0 HA PRO B 6 -2.654 8.479 -3.217 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.345 5.952 -2.473 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.055 6.207 -2.756 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.485 4.692 -4.397 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -2.930 5.515 -4.950 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.041 6.355 -5.263 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.347 6.457 -6.428 1.00 0.00 H new ATOM 492 N PRO B 7 -0.993 8.907 -1.380 1.00 0.00 N ATOM 493 CA PRO B 7 0.007 9.446 -0.459 1.00 0.00 C ATOM 494 C PRO B 7 0.725 8.344 0.306 1.00 0.00 C ATOM 495 O PRO B 7 0.154 7.289 0.574 1.00 0.00 O ATOM 496 CB PRO B 7 -0.828 10.302 0.491 1.00 0.00 C ATOM 497 CG PRO B 7 -2.159 9.631 0.526 1.00 0.00 C ATOM 498 CD PRO B 7 -2.361 9.009 -0.832 1.00 0.00 C ATOM 0 HA PRO B 7 0.794 9.998 -0.973 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.380 10.346 1.483 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.910 11.328 0.132 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -2.191 8.873 1.308 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.950 10.349 0.745 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.836 8.031 -0.757 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.000 9.626 -1.464 1.00 0.00 H new ATOM 506 N LEU B 8 1.984 8.590 0.650 1.00 0.00 N ATOM 507 CA LEU B 8 2.777 7.604 1.372 1.00 0.00 C ATOM 508 C LEU B 8 2.401 7.586 2.858 1.00 0.00 C ATOM 509 O LEU B 8 2.056 8.623 3.425 1.00 0.00 O ATOM 510 CB LEU B 8 4.265 7.937 1.203 1.00 0.00 C ATOM 511 CG LEU B 8 5.237 6.977 1.877 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.373 5.723 1.038 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.590 7.642 2.080 1.00 0.00 C ATOM 0 H LEU B 8 2.475 9.459 0.442 1.00 0.00 H new ATOM 0 HA LEU B 8 2.575 6.614 0.964 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.493 7.967 0.138 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.441 8.939 1.595 1.00 0.00 H new ATOM 0 HG LEU B 8 4.849 6.705 2.858 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.069 5.036 1.520 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.399 5.244 0.940 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.749 5.986 0.049 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.271 6.941 2.563 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.999 7.938 1.114 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.471 8.524 2.709 1.00 0.00 H new ATOM 525 N PRO B 9 2.463 6.405 3.512 1.00 0.00 N ATOM 526 CA PRO B 9 2.148 6.267 4.934 1.00 0.00 C ATOM 527 C PRO B 9 3.299 6.726 5.824 1.00 0.00 C ATOM 528 O PRO B 9 4.463 6.610 5.444 1.00 0.00 O ATOM 529 CB PRO B 9 1.901 4.760 5.122 1.00 0.00 C ATOM 530 CG PRO B 9 2.033 4.141 3.766 1.00 0.00 C ATOM 531 CD PRO B 9 2.811 5.107 2.924 1.00 0.00 C ATOM 0 HA PRO B 9 1.294 6.883 5.215 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.623 4.331 5.817 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.910 4.577 5.538 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.546 3.181 3.827 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.052 3.951 3.330 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.883 4.915 2.974 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.525 5.049 1.874 1.00 0.00 H new ATOM 539 N PRO B 10 2.994 7.252 7.025 1.00 0.00 N ATOM 540 CA PRO B 10 4.017 7.711 7.959 1.00 0.00 C ATOM 541 C PRO B 10 4.588 6.570 8.797 1.00 0.00 C ATOM 542 O PRO B 10 5.466 5.845 8.283 1.00 0.00 O ATOM 543 CB PRO B 10 3.254 8.699 8.835 1.00 0.00 C ATOM 544 CG PRO B 10 1.858 8.169 8.871 1.00 0.00 C ATOM 545 CD PRO B 10 1.633 7.452 7.562 1.00 0.00 C ATOM 546 OXT PRO B 10 4.153 6.411 9.956 1.00 0.00 O ATOM 0 HA PRO B 10 4.881 8.143 7.454 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.683 8.755 9.836 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.285 9.705 8.418 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.723 7.490 9.713 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.140 8.979 8.997 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.119 6.502 7.710 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.019 8.044 6.883 1.00 0.00 H new