USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 hydrogens (2 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl -177:sc= -0.0126 (180deg=-0.0405) USER MOD Single : A 1 HIS : no HD1:sc= 0.269 K(o=0.27,f=-1.9!) USER MOD Single : A 1 HIS N :NH3+ 173:sc= 0.314 (180deg=0.294) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 73:sc= 1.26 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0513 K(o=-0.051,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.859 K(o=0.86,f=-5.2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0325 X(o=-0.033,f=-0.033) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.732 2.765 -12.894 1.00 0.00 N ATOM 2 CA HIS A 1 12.372 2.095 -14.055 1.00 0.00 C ATOM 3 C HIS A 1 13.098 0.822 -13.624 1.00 0.00 C ATOM 4 O HIS A 1 13.583 0.728 -12.495 1.00 0.00 O ATOM 5 CB HIS A 1 13.337 3.041 -14.798 1.00 0.00 C ATOM 6 CG HIS A 1 12.664 4.222 -15.464 1.00 0.00 C ATOM 7 ND1 HIS A 1 11.367 4.683 -15.208 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.226 5.012 -16.423 1.00 0.00 C ATOM 9 CE1 HIS A 1 11.179 5.739 -16.020 1.00 0.00 C ATOM 10 NE2 HIS A 1 12.280 5.958 -16.759 1.00 0.00 N ATOM 0 H1 HIS A 1 11.348 3.685 -13.192 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.961 2.169 -12.531 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.438 2.911 -12.145 1.00 0.00 H new ATOM 0 HA HIS A 1 11.576 1.820 -14.747 1.00 0.00 H new ATOM 0 HB2 HIS A 1 14.079 3.412 -14.091 1.00 0.00 H new ATOM 0 HB3 HIS A 1 13.875 2.470 -15.555 1.00 0.00 H new ATOM 0 HD2 HIS A 1 14.218 4.916 -16.838 1.00 0.00 H new ATOM 0 HE1 HIS A 1 10.274 6.326 -16.071 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.396 6.698 -17.451 1.00 0.00 H new ATOM 20 N SER A 2 13.208 -0.157 -14.526 1.00 0.00 N ATOM 21 CA SER A 2 13.846 -1.476 -14.312 1.00 0.00 C ATOM 22 C SER A 2 15.391 -1.461 -14.266 1.00 0.00 C ATOM 23 O SER A 2 16.019 -2.517 -14.318 1.00 0.00 O ATOM 24 CB SER A 2 13.390 -2.436 -15.426 1.00 0.00 C ATOM 25 OG SER A 2 11.976 -2.433 -15.574 1.00 0.00 O ATOM 0 H SER A 2 12.840 -0.055 -15.472 1.00 0.00 H new ATOM 0 HA SER A 2 13.525 -1.803 -13.323 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.856 -2.148 -16.368 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.730 -3.446 -15.198 1.00 0.00 H new ATOM 0 HG SER A 2 11.721 -3.051 -16.290 1.00 0.00 H new ATOM 31 N ASP A 3 16.018 -0.280 -14.193 1.00 0.00 N ATOM 32 CA ASP A 3 17.467 -0.038 -14.340 1.00 0.00 C ATOM 33 C ASP A 3 18.378 -0.889 -13.432 1.00 0.00 C ATOM 34 O ASP A 3 19.495 -1.246 -13.817 1.00 0.00 O ATOM 35 CB ASP A 3 17.713 1.450 -14.056 1.00 0.00 C ATOM 36 CG ASP A 3 19.140 1.891 -14.425 1.00 0.00 C ATOM 37 OD1 ASP A 3 19.464 1.939 -15.636 1.00 0.00 O ATOM 38 OD2 ASP A 3 19.930 2.219 -13.507 1.00 0.00 O ATOM 0 H ASP A 3 15.503 0.583 -14.020 1.00 0.00 H new ATOM 0 HA ASP A 3 17.735 -0.333 -15.355 1.00 0.00 H new ATOM 0 HB2 ASP A 3 16.995 2.048 -14.617 1.00 0.00 H new ATOM 0 HB3 ASP A 3 17.536 1.649 -12.999 1.00 0.00 H new ATOM 43 N GLY A 4 17.878 -1.238 -12.245 1.00 0.00 N ATOM 44 CA GLY A 4 18.554 -2.078 -11.247 1.00 0.00 C ATOM 45 C GLY A 4 17.657 -3.142 -10.626 1.00 0.00 C ATOM 46 O GLY A 4 17.897 -3.514 -9.483 1.00 0.00 O ATOM 0 H GLY A 4 16.955 -0.932 -11.938 1.00 0.00 H new ATOM 0 HA2 GLY A 4 19.409 -2.566 -11.716 1.00 0.00 H new ATOM 0 HA3 GLY A 4 18.946 -1.440 -10.455 1.00 0.00 H new ATOM 50 N ILE A 5 16.668 -3.606 -11.406 1.00 0.00 N ATOM 51 CA ILE A 5 15.607 -4.614 -11.303 1.00 0.00 C ATOM 52 C ILE A 5 14.814 -4.702 -9.997 1.00 0.00 C ATOM 53 O ILE A 5 13.584 -4.788 -9.991 1.00 0.00 O ATOM 54 CB ILE A 5 16.229 -5.933 -11.770 1.00 0.00 C ATOM 55 CG1 ILE A 5 16.609 -5.870 -13.267 1.00 0.00 C ATOM 56 CG2 ILE A 5 15.306 -7.105 -11.466 1.00 0.00 C ATOM 57 CD1 ILE A 5 15.450 -5.984 -14.264 1.00 0.00 C ATOM 0 H ILE A 5 16.587 -3.178 -12.328 1.00 0.00 H new ATOM 0 HA ILE A 5 14.784 -4.302 -11.947 1.00 0.00 H new ATOM 0 HB ILE A 5 17.152 -6.092 -11.212 1.00 0.00 H new ATOM 0 HG12 ILE A 5 17.127 -4.929 -13.450 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.319 -6.670 -13.474 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.769 -8.031 -11.807 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.131 -7.161 -10.392 1.00 0.00 H new ATOM 0 HG23 ILE A 5 14.356 -6.963 -11.982 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.838 -5.927 -15.281 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.941 -6.937 -14.123 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.746 -5.169 -14.098 1.00 0.00 H new ATOM 69 N PHE A 6 15.516 -4.592 -8.890 1.00 0.00 N ATOM 70 CA PHE A 6 14.991 -4.467 -7.541 1.00 0.00 C ATOM 71 C PHE A 6 14.099 -3.226 -7.378 1.00 0.00 C ATOM 72 O PHE A 6 13.169 -3.236 -6.575 1.00 0.00 O ATOM 73 CB PHE A 6 16.197 -4.424 -6.599 1.00 0.00 C ATOM 74 CG PHE A 6 16.980 -5.723 -6.511 1.00 0.00 C ATOM 75 CD1 PHE A 6 16.390 -6.862 -5.926 1.00 0.00 C ATOM 76 CD2 PHE A 6 18.297 -5.801 -7.006 1.00 0.00 C ATOM 77 CE1 PHE A 6 17.108 -8.069 -5.845 1.00 0.00 C ATOM 78 CE2 PHE A 6 19.014 -7.009 -6.924 1.00 0.00 C ATOM 79 CZ PHE A 6 18.420 -8.143 -6.345 1.00 0.00 C ATOM 0 H PHE A 6 16.536 -4.587 -8.906 1.00 0.00 H new ATOM 0 HA PHE A 6 14.347 -5.315 -7.307 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.870 -3.632 -6.928 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.852 -4.155 -5.601 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.383 -6.808 -5.539 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.758 -4.931 -7.450 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.651 -8.940 -5.398 1.00 0.00 H new ATOM 0 HE2 PHE A 6 20.022 -7.065 -7.307 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.970 -9.070 -6.284 1.00 0.00 H new ATOM 89 N THR A 7 14.323 -2.188 -8.190 1.00 0.00 N ATOM 90 CA THR A 7 13.498 -0.963 -8.255 1.00 0.00 C ATOM 91 C THR A 7 12.081 -1.218 -8.758 1.00 0.00 C ATOM 92 O THR A 7 11.126 -0.552 -8.351 1.00 0.00 O ATOM 93 CB THR A 7 14.184 0.099 -9.137 1.00 0.00 C ATOM 94 OG1 THR A 7 15.549 0.222 -8.789 1.00 0.00 O ATOM 95 CG2 THR A 7 13.569 1.493 -8.997 1.00 0.00 C ATOM 0 H THR A 7 15.106 -2.170 -8.843 1.00 0.00 H new ATOM 0 HA THR A 7 13.410 -0.597 -7.232 1.00 0.00 H new ATOM 0 HB THR A 7 14.051 -0.249 -10.161 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.972 0.898 -9.358 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.099 2.191 -9.645 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.518 1.458 -9.285 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.651 1.825 -7.962 1.00 0.00 H new ATOM 103 N ASP A 8 11.916 -2.231 -9.600 1.00 0.00 N ATOM 104 CA ASP A 8 10.610 -2.647 -10.110 1.00 0.00 C ATOM 105 C ASP A 8 9.884 -3.587 -9.156 1.00 0.00 C ATOM 106 O ASP A 8 8.694 -3.417 -8.906 1.00 0.00 O ATOM 107 CB ASP A 8 10.787 -3.291 -11.482 1.00 0.00 C ATOM 108 CG ASP A 8 9.441 -3.588 -12.160 1.00 0.00 C ATOM 109 OD1 ASP A 8 8.771 -2.632 -12.618 1.00 0.00 O ATOM 110 OD2 ASP A 8 9.060 -4.778 -12.258 1.00 0.00 O ATOM 0 H ASP A 8 12.690 -2.794 -9.953 1.00 0.00 H new ATOM 0 HA ASP A 8 9.984 -1.759 -10.199 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.375 -2.630 -12.119 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.351 -4.218 -11.377 1.00 0.00 H new ATOM 115 N SER A 9 10.617 -4.508 -8.536 1.00 0.00 N ATOM 116 CA SER A 9 10.080 -5.329 -7.446 1.00 0.00 C ATOM 117 C SER A 9 9.683 -4.479 -6.230 1.00 0.00 C ATOM 118 O SER A 9 8.729 -4.811 -5.523 1.00 0.00 O ATOM 119 CB SER A 9 11.094 -6.411 -7.051 1.00 0.00 C ATOM 120 OG SER A 9 10.487 -7.413 -6.249 1.00 0.00 O ATOM 0 H SER A 9 11.590 -4.708 -8.769 1.00 0.00 H new ATOM 0 HA SER A 9 9.172 -5.811 -7.807 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.514 -6.865 -7.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.921 -5.957 -6.506 1.00 0.00 H new ATOM 0 HG SER A 9 11.154 -8.091 -6.012 1.00 0.00 H new ATOM 126 N TYR A 10 10.365 -3.349 -6.014 1.00 0.00 N ATOM 127 CA TYR A 10 9.968 -2.336 -5.033 1.00 0.00 C ATOM 128 C TYR A 10 8.705 -1.594 -5.468 1.00 0.00 C ATOM 129 O TYR A 10 7.782 -1.440 -4.674 1.00 0.00 O ATOM 130 CB TYR A 10 11.098 -1.326 -4.815 1.00 0.00 C ATOM 131 CG TYR A 10 10.766 -0.305 -3.741 1.00 0.00 C ATOM 132 CD1 TYR A 10 10.793 -0.681 -2.383 1.00 0.00 C ATOM 133 CD2 TYR A 10 10.356 0.995 -4.102 1.00 0.00 C ATOM 134 CE1 TYR A 10 10.407 0.236 -1.388 1.00 0.00 C ATOM 135 CE2 TYR A 10 9.970 1.917 -3.108 1.00 0.00 C ATOM 136 CZ TYR A 10 9.992 1.537 -1.748 1.00 0.00 C ATOM 137 OH TYR A 10 9.612 2.417 -0.782 1.00 0.00 O ATOM 0 H TYR A 10 11.217 -3.111 -6.521 1.00 0.00 H new ATOM 0 HA TYR A 10 9.758 -2.858 -4.099 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.008 -1.858 -4.537 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.305 -0.809 -5.752 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.111 -1.675 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.338 1.285 -5.142 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.428 -0.055 -0.348 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.658 2.913 -3.386 1.00 0.00 H new ATOM 0 HH TYR A 10 9.357 3.268 -1.196 1.00 0.00 H new ATOM 147 N SER A 11 8.623 -1.177 -6.735 1.00 0.00 N ATOM 148 CA SER A 11 7.447 -0.499 -7.291 1.00 0.00 C ATOM 149 C SER A 11 6.171 -1.355 -7.193 1.00 0.00 C ATOM 150 O SER A 11 5.104 -0.853 -6.828 1.00 0.00 O ATOM 151 CB SER A 11 7.736 -0.120 -8.744 1.00 0.00 C ATOM 152 OG SER A 11 8.805 0.810 -8.836 1.00 0.00 O ATOM 0 H SER A 11 9.378 -1.301 -7.410 1.00 0.00 H new ATOM 0 HA SER A 11 7.259 0.398 -6.700 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.982 -1.017 -9.313 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.840 0.308 -9.195 1.00 0.00 H new ATOM 0 HG SER A 11 9.652 0.354 -8.649 1.00 0.00 H new ATOM 158 N ARG A 12 6.301 -2.668 -7.431 1.00 0.00 N ATOM 159 CA ARG A 12 5.270 -3.712 -7.244 1.00 0.00 C ATOM 160 C ARG A 12 4.799 -3.891 -5.798 1.00 0.00 C ATOM 161 O ARG A 12 3.645 -4.253 -5.573 1.00 0.00 O ATOM 162 CB ARG A 12 5.805 -5.025 -7.806 1.00 0.00 C ATOM 163 CG ARG A 12 5.786 -4.951 -9.339 1.00 0.00 C ATOM 164 CD ARG A 12 6.224 -6.293 -9.899 1.00 0.00 C ATOM 165 NE ARG A 12 6.779 -6.144 -11.255 1.00 0.00 N ATOM 166 CZ ARG A 12 6.280 -6.522 -12.413 1.00 0.00 C ATOM 167 NH1 ARG A 12 5.152 -7.168 -12.536 1.00 0.00 N ATOM 168 NH2 ARG A 12 6.948 -6.228 -13.486 1.00 0.00 N ATOM 0 H ARG A 12 7.177 -3.057 -7.779 1.00 0.00 H new ATOM 0 HA ARG A 12 4.381 -3.385 -7.784 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.820 -5.203 -7.449 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.195 -5.860 -7.461 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.785 -4.703 -9.693 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.452 -4.161 -9.687 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.972 -6.738 -9.243 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.375 -6.976 -9.923 1.00 0.00 H new ATOM 0 HE ARG A 12 7.685 -5.678 -11.304 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.607 -7.406 -11.707 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.815 -7.435 -13.461 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.830 -5.720 -13.415 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.592 -6.505 -14.401 1.00 0.00 H new ATOM 182 N TYR A 13 5.665 -3.614 -4.826 1.00 0.00 N ATOM 183 CA TYR A 13 5.336 -3.633 -3.397 1.00 0.00 C ATOM 184 C TYR A 13 4.769 -2.292 -2.894 1.00 0.00 C ATOM 185 O TYR A 13 3.801 -2.268 -2.134 1.00 0.00 O ATOM 186 CB TYR A 13 6.596 -4.034 -2.615 1.00 0.00 C ATOM 187 CG TYR A 13 6.439 -4.085 -1.105 1.00 0.00 C ATOM 188 CD1 TYR A 13 5.398 -4.835 -0.519 1.00 0.00 C ATOM 189 CD2 TYR A 13 7.349 -3.390 -0.282 1.00 0.00 C ATOM 190 CE1 TYR A 13 5.258 -4.875 0.882 1.00 0.00 C ATOM 191 CE2 TYR A 13 7.218 -3.437 1.119 1.00 0.00 C ATOM 192 CZ TYR A 13 6.165 -4.175 1.704 1.00 0.00 C ATOM 193 OH TYR A 13 6.026 -4.218 3.057 1.00 0.00 O ATOM 0 H TYR A 13 6.637 -3.364 -5.011 1.00 0.00 H new ATOM 0 HA TYR A 13 4.543 -4.363 -3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.922 -5.015 -2.962 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.392 -3.330 -2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.707 -5.379 -1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.150 -2.819 -0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.455 -5.443 1.327 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.922 -2.909 1.746 1.00 0.00 H new ATOM 0 HH TYR A 13 6.733 -3.684 3.476 1.00 0.00 H new ATOM 203 N ARG A 14 5.299 -1.157 -3.359 1.00 0.00 N ATOM 204 CA ARG A 14 4.883 0.198 -3.018 1.00 0.00 C ATOM 205 C ARG A 14 3.417 0.485 -3.363 1.00 0.00 C ATOM 206 O ARG A 14 2.749 1.200 -2.614 1.00 0.00 O ATOM 207 CB ARG A 14 5.926 1.097 -3.707 1.00 0.00 C ATOM 208 CG ARG A 14 5.575 2.574 -3.831 1.00 0.00 C ATOM 209 CD ARG A 14 4.833 2.842 -5.146 1.00 0.00 C ATOM 210 NE ARG A 14 4.488 4.269 -5.293 1.00 0.00 N ATOM 211 CZ ARG A 14 3.746 4.803 -6.247 1.00 0.00 C ATOM 212 NH1 ARG A 14 3.226 4.091 -7.206 1.00 0.00 N ATOM 213 NH2 ARG A 14 3.510 6.084 -6.256 1.00 0.00 N ATOM 0 H ARG A 14 6.074 -1.165 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 14 4.875 0.386 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.864 1.014 -3.158 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.107 0.704 -4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.954 2.878 -2.988 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.484 3.174 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.454 2.529 -5.985 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.924 2.242 -5.181 1.00 0.00 H new ATOM 0 HE ARG A 14 4.859 4.906 -4.588 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.386 3.084 -7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.659 4.540 -7.925 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.899 6.679 -5.525 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.937 6.492 -6.995 1.00 0.00 H new ATOM 227 N LYS A 15 2.882 -0.114 -4.434 1.00 0.00 N ATOM 228 CA LYS A 15 1.455 0.003 -4.801 1.00 0.00 C ATOM 229 C LYS A 15 0.520 -0.759 -3.856 1.00 0.00 C ATOM 230 O LYS A 15 -0.628 -0.357 -3.680 1.00 0.00 O ATOM 231 CB LYS A 15 1.232 -0.382 -6.276 1.00 0.00 C ATOM 232 CG LYS A 15 1.586 -1.843 -6.605 1.00 0.00 C ATOM 233 CD LYS A 15 1.334 -2.213 -8.074 1.00 0.00 C ATOM 234 CE LYS A 15 -0.163 -2.209 -8.418 1.00 0.00 C ATOM 235 NZ LYS A 15 -0.403 -2.644 -9.818 1.00 0.00 N ATOM 0 H LYS A 15 3.422 -0.695 -5.075 1.00 0.00 H new ATOM 0 HA LYS A 15 1.187 1.053 -4.684 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.187 -0.206 -6.532 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.830 0.276 -6.906 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.636 -2.017 -6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.001 -2.504 -5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.857 -1.508 -8.721 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.750 -3.200 -8.276 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.696 -2.870 -7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.568 -1.207 -8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.424 -2.629 -10.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.085 -1.998 -10.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.039 -3.609 -9.949 1.00 0.00 H new ATOM 249 N GLN A 16 1.014 -1.808 -3.196 1.00 0.00 N ATOM 250 CA GLN A 16 0.308 -2.502 -2.117 1.00 0.00 C ATOM 251 C GLN A 16 0.407 -1.722 -0.797 1.00 0.00 C ATOM 252 O GLN A 16 -0.582 -1.623 -0.076 1.00 0.00 O ATOM 253 CB GLN A 16 0.890 -3.914 -1.953 1.00 0.00 C ATOM 254 CG GLN A 16 0.846 -4.788 -3.219 1.00 0.00 C ATOM 255 CD GLN A 16 -0.547 -5.270 -3.614 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.498 -4.513 -3.760 1.00 0.00 O ATOM 257 NE2 GLN A 16 -0.721 -6.554 -3.834 1.00 0.00 N ATOM 0 H GLN A 16 1.931 -2.206 -3.399 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.748 -2.573 -2.378 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.926 -3.828 -1.625 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.346 -4.425 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.269 -4.222 -4.049 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.486 -5.657 -3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.059 -7.202 -3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.636 -6.903 -4.121 1.00 0.00 H new ATOM 266 N MET A 17 1.547 -1.091 -0.489 1.00 0.00 N ATOM 267 CA MET A 17 1.688 -0.218 0.686 1.00 0.00 C ATOM 268 C MET A 17 0.763 1.006 0.624 1.00 0.00 C ATOM 269 O MET A 17 0.200 1.421 1.637 1.00 0.00 O ATOM 270 CB MET A 17 3.147 0.237 0.822 1.00 0.00 C ATOM 271 CG MET A 17 4.078 -0.925 1.171 1.00 0.00 C ATOM 272 SD MET A 17 5.689 -0.429 1.853 1.00 0.00 S ATOM 273 CE MET A 17 6.507 0.222 0.369 1.00 0.00 C ATOM 0 H MET A 17 2.398 -1.170 -1.046 1.00 0.00 H new ATOM 0 HA MET A 17 1.394 -0.800 1.560 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.473 0.695 -0.112 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.218 1.003 1.594 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.577 -1.571 1.892 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.246 -1.520 0.273 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.527 0.517 0.616 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.528 -0.548 -0.402 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.957 1.088 0.001 1.00 0.00 H new ATOM 283 N ALA A 18 0.545 1.537 -0.578 1.00 0.00 N ATOM 284 CA ALA A 18 -0.464 2.566 -0.851 1.00 0.00 C ATOM 285 C ALA A 18 -1.899 2.113 -0.497 1.00 0.00 C ATOM 286 O ALA A 18 -2.712 2.925 -0.051 1.00 0.00 O ATOM 287 CB ALA A 18 -0.348 2.994 -2.318 1.00 0.00 C ATOM 0 H ALA A 18 1.073 1.261 -1.406 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.267 3.420 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.094 3.759 -2.534 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.648 3.396 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.516 2.132 -2.963 1.00 0.00 H new ATOM 293 N VAL A 19 -2.198 0.816 -0.637 1.00 0.00 N ATOM 294 CA VAL A 19 -3.481 0.201 -0.251 1.00 0.00 C ATOM 295 C VAL A 19 -3.570 -0.033 1.264 1.00 0.00 C ATOM 296 O VAL A 19 -4.603 0.284 1.852 1.00 0.00 O ATOM 297 CB VAL A 19 -3.730 -1.086 -1.068 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.924 -1.911 -0.579 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.986 -0.729 -2.538 1.00 0.00 C ATOM 0 H VAL A 19 -1.539 0.145 -1.032 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.282 0.900 -0.492 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.831 -1.689 -0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.033 -2.798 -1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.758 -2.213 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.831 -1.310 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.161 -1.641 -3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.861 -0.083 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.118 -0.209 -2.943 1.00 0.00 H new ATOM 309 N LYS A 20 -2.498 -0.476 1.942 1.00 0.00 N ATOM 310 CA LYS A 20 -2.441 -0.597 3.422 1.00 0.00 C ATOM 311 C LYS A 20 -2.847 0.693 4.138 1.00 0.00 C ATOM 312 O LYS A 20 -3.519 0.657 5.169 1.00 0.00 O ATOM 313 CB LYS A 20 -1.025 -0.993 3.890 1.00 0.00 C ATOM 314 CG LYS A 20 -0.815 -2.487 3.957 1.00 0.00 C ATOM 315 CD LYS A 20 -0.770 -3.109 2.567 1.00 0.00 C ATOM 316 CE LYS A 20 -0.858 -4.584 2.864 1.00 0.00 C ATOM 317 NZ LYS A 20 -0.770 -5.428 1.646 1.00 0.00 N ATOM 0 H LYS A 20 -1.635 -0.765 1.481 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.157 -1.376 3.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.291 -0.560 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.841 -0.563 4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.116 -2.701 4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.619 -2.943 4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.598 -2.771 1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.149 -2.856 2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.056 -4.859 3.549 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.798 -4.790 3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.836 -6.431 1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.550 -5.189 1.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.138 -5.256 1.169 1.00 0.00 H new ATOM 331 N LYS A 21 -2.461 1.830 3.560 1.00 0.00 N ATOM 332 CA LYS A 21 -2.777 3.179 4.067 1.00 0.00 C ATOM 333 C LYS A 21 -4.266 3.525 3.965 1.00 0.00 C ATOM 334 O LYS A 21 -4.779 4.272 4.800 1.00 0.00 O ATOM 335 CB LYS A 21 -1.913 4.205 3.320 1.00 0.00 C ATOM 336 CG LYS A 21 -0.434 4.074 3.720 1.00 0.00 C ATOM 337 CD LYS A 21 0.459 4.795 2.711 1.00 0.00 C ATOM 338 CE LYS A 21 1.930 4.682 3.128 1.00 0.00 C ATOM 339 NZ LYS A 21 2.823 5.392 2.175 1.00 0.00 N ATOM 0 H LYS A 21 -1.906 1.847 2.705 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.546 3.203 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.017 4.060 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.266 5.212 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.282 4.494 4.714 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.157 3.021 3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.321 4.364 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.172 5.844 2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.059 5.098 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.215 3.631 3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.810 5.296 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.717 4.979 1.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.567 6.399 2.144 1.00 0.00 H new ATOM 353 N TYR A 22 -4.981 2.948 2.998 1.00 0.00 N ATOM 354 CA TYR A 22 -6.438 3.045 2.899 1.00 0.00 C ATOM 355 C TYR A 22 -7.147 2.158 3.935 1.00 0.00 C ATOM 356 O TYR A 22 -8.093 2.624 4.569 1.00 0.00 O ATOM 357 CB TYR A 22 -6.897 2.671 1.485 1.00 0.00 C ATOM 358 CG TYR A 22 -6.305 3.455 0.320 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.924 4.808 0.454 1.00 0.00 C ATOM 360 CD2 TYR A 22 -6.160 2.813 -0.927 1.00 0.00 C ATOM 361 CE1 TYR A 22 -5.371 5.500 -0.643 1.00 0.00 C ATOM 362 CE2 TYR A 22 -5.607 3.499 -2.025 1.00 0.00 C ATOM 363 CZ TYR A 22 -5.203 4.845 -1.883 1.00 0.00 C ATOM 364 OH TYR A 22 -4.669 5.519 -2.937 1.00 0.00 O ATOM 0 H TYR A 22 -4.560 2.394 2.253 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.712 4.079 3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.674 1.616 1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.981 2.777 1.445 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.056 5.314 1.399 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.476 1.786 -1.041 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.075 6.533 -0.535 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.492 2.997 -2.974 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.621 4.925 -3.715 1.00 0.00 H new ATOM 374 N LEU A 23 -6.680 0.924 4.182 1.00 0.00 N ATOM 375 CA LEU A 23 -7.175 0.099 5.295 1.00 0.00 C ATOM 376 C LEU A 23 -6.993 0.791 6.655 1.00 0.00 C ATOM 377 O LEU A 23 -7.915 0.827 7.470 1.00 0.00 O ATOM 378 CB LEU A 23 -6.528 -1.303 5.295 1.00 0.00 C ATOM 379 CG LEU A 23 -7.020 -2.311 4.233 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.538 -2.307 4.063 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.414 -2.067 2.856 1.00 0.00 C ATOM 0 H LEU A 23 -5.956 0.474 3.622 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.246 -0.027 5.138 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.453 -1.178 5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.684 -1.746 6.278 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.692 -3.276 4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.821 -3.036 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.011 -2.568 5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.867 -1.315 3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.798 -2.807 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.681 -1.068 2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.329 -2.152 2.916 1.00 0.00 H new ATOM 393 N ALA A 24 -5.835 1.413 6.871 1.00 0.00 N ATOM 394 CA ALA A 24 -5.547 2.201 8.070 1.00 0.00 C ATOM 395 C ALA A 24 -6.513 3.387 8.268 1.00 0.00 C ATOM 396 O ALA A 24 -6.869 3.714 9.403 1.00 0.00 O ATOM 397 CB ALA A 24 -4.092 2.671 8.010 1.00 0.00 C ATOM 0 H ALA A 24 -5.059 1.384 6.209 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.699 1.561 8.939 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.863 3.260 8.898 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.431 1.805 7.969 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.944 3.283 7.120 1.00 0.00 H new ATOM 403 N ALA A 25 -6.986 4.002 7.181 1.00 0.00 N ATOM 404 CA ALA A 25 -7.994 5.061 7.230 1.00 0.00 C ATOM 405 C ALA A 25 -9.369 4.578 7.734 1.00 0.00 C ATOM 406 O ALA A 25 -10.050 5.323 8.444 1.00 0.00 O ATOM 407 CB ALA A 25 -8.105 5.709 5.842 1.00 0.00 C ATOM 0 H ALA A 25 -6.677 3.776 6.235 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.664 5.799 7.962 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.854 6.500 5.869 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.141 6.132 5.560 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.399 4.956 5.111 1.00 0.00 H new ATOM 413 N VAL A 26 -9.772 3.336 7.424 1.00 0.00 N ATOM 414 CA VAL A 26 -11.047 2.755 7.915 1.00 0.00 C ATOM 415 C VAL A 26 -10.931 2.338 9.378 1.00 0.00 C ATOM 416 O VAL A 26 -11.851 2.559 10.167 1.00 0.00 O ATOM 417 CB VAL A 26 -11.623 1.608 7.041 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.046 1.603 5.625 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.459 0.177 7.577 1.00 0.00 C ATOM 0 H VAL A 26 -9.233 2.704 6.831 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.778 3.559 7.830 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.685 1.851 7.059 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.482 0.781 5.057 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.279 2.548 5.134 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.964 1.476 5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.903 -0.528 6.874 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.399 -0.048 7.696 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.959 0.090 8.542 1.00 0.00 H new ATOM 429 N LEU A 27 -9.767 1.810 9.767 1.00 0.00 N ATOM 430 CA LEU A 27 -9.412 1.548 11.166 1.00 0.00 C ATOM 431 C LEU A 27 -9.444 2.834 12.011 1.00 0.00 C ATOM 432 O LEU A 27 -9.880 2.808 13.162 1.00 0.00 O ATOM 433 CB LEU A 27 -8.024 0.888 11.187 1.00 0.00 C ATOM 434 CG LEU A 27 -8.015 -0.652 11.131 1.00 0.00 C ATOM 435 CD1 LEU A 27 -8.972 -1.287 10.120 1.00 0.00 C ATOM 436 CD2 LEU A 27 -6.603 -1.099 10.758 1.00 0.00 C ATOM 0 H LEU A 27 -9.033 1.548 9.109 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.146 0.878 11.614 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.449 1.267 10.342 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.506 1.203 12.093 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.347 -0.982 12.115 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.882 -2.372 10.166 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.996 -0.997 10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.721 -0.945 9.116 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.566 -2.187 10.711 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.335 -0.684 9.786 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.898 -0.745 11.510 1.00 0.00 H new ATOM 448 N GLY A 28 -9.072 3.973 11.423 1.00 0.00 N ATOM 449 CA GLY A 28 -9.217 5.304 12.021 1.00 0.00 C ATOM 450 C GLY A 28 -10.661 5.704 12.348 1.00 0.00 C ATOM 451 O GLY A 28 -10.894 6.352 13.371 1.00 0.00 O ATOM 0 H GLY A 28 -8.651 3.997 10.494 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.627 5.342 12.937 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.795 6.042 11.339 1.00 0.00 H new ATOM 455 N LYS A 29 -11.649 5.281 11.542 1.00 0.00 N ATOM 456 CA LYS A 29 -13.080 5.492 11.845 1.00 0.00 C ATOM 457 C LYS A 29 -13.518 4.687 13.073 1.00 0.00 C ATOM 458 O LYS A 29 -14.313 5.172 13.878 1.00 0.00 O ATOM 459 CB LYS A 29 -13.975 5.126 10.643 1.00 0.00 C ATOM 460 CG LYS A 29 -13.555 5.714 9.286 1.00 0.00 C ATOM 461 CD LYS A 29 -13.430 7.243 9.269 1.00 0.00 C ATOM 462 CE LYS A 29 -13.030 7.695 7.859 1.00 0.00 C ATOM 463 NZ LYS A 29 -12.903 9.172 7.768 1.00 0.00 N ATOM 0 H LYS A 29 -11.483 4.786 10.666 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.200 6.554 12.059 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.002 4.040 10.553 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.992 5.454 10.859 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.598 5.280 8.996 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.283 5.413 8.532 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.376 7.701 9.557 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.684 7.568 9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.083 7.231 7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.774 7.349 7.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.631 9.438 6.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.814 9.614 8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.175 9.500 8.434 1.00 0.00 H new ATOM 477 N ARG A 30 -12.971 3.477 13.244 1.00 0.00 N ATOM 478 CA ARG A 30 -13.257 2.587 14.387 1.00 0.00 C ATOM 479 C ARG A 30 -12.513 2.987 15.662 1.00 0.00 C ATOM 480 O ARG A 30 -13.048 2.815 16.755 1.00 0.00 O ATOM 481 CB ARG A 30 -12.940 1.123 14.026 1.00 0.00 C ATOM 482 CG ARG A 30 -13.685 0.580 12.794 1.00 0.00 C ATOM 483 CD ARG A 30 -15.211 0.708 12.899 1.00 0.00 C ATOM 484 NE ARG A 30 -15.881 0.016 11.782 1.00 0.00 N ATOM 485 CZ ARG A 30 -17.181 -0.037 11.551 1.00 0.00 C ATOM 486 NH1 ARG A 30 -18.053 0.573 12.302 1.00 0.00 N ATOM 487 NH2 ARG A 30 -17.639 -0.720 10.541 1.00 0.00 N ATOM 0 H ARG A 30 -12.305 3.078 12.583 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.322 2.690 14.597 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.868 1.031 13.853 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.179 0.493 14.883 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.343 1.114 11.907 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.425 -0.469 12.654 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.550 0.288 13.846 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.491 1.761 12.899 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.279 -0.472 11.119 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.741 1.119 13.105 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.048 0.505 12.087 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.994 -1.216 9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.643 -0.759 10.365 1.00 0.00 H new ATOM 501 N TYR A 31 -11.330 3.589 15.547 1.00 0.00 N ATOM 502 CA TYR A 31 -10.575 4.126 16.687 1.00 0.00 C ATOM 503 C TYR A 31 -11.361 5.195 17.468 1.00 0.00 C ATOM 504 O TYR A 31 -11.254 5.277 18.693 1.00 0.00 O ATOM 505 CB TYR A 31 -9.229 4.670 16.190 1.00 0.00 C ATOM 506 CG TYR A 31 -8.306 5.129 17.303 1.00 0.00 C ATOM 507 CD1 TYR A 31 -7.593 4.176 18.058 1.00 0.00 C ATOM 508 CD2 TYR A 31 -8.176 6.501 17.599 1.00 0.00 C ATOM 509 CE1 TYR A 31 -6.753 4.591 19.111 1.00 0.00 C ATOM 510 CE2 TYR A 31 -7.337 6.919 18.651 1.00 0.00 C ATOM 511 CZ TYR A 31 -6.624 5.966 19.410 1.00 0.00 C ATOM 512 OH TYR A 31 -5.816 6.376 20.425 1.00 0.00 O ATOM 0 H TYR A 31 -10.860 3.721 14.651 1.00 0.00 H new ATOM 0 HA TYR A 31 -10.400 3.313 17.392 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.727 3.896 15.610 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.412 5.506 15.515 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.691 3.125 17.829 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.720 7.232 17.019 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.208 3.859 19.689 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.239 7.971 18.877 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.844 7.353 20.491 1.00 0.00 H new ATOM 522 N LYS A 32 -12.215 5.963 16.776 1.00 0.00 N ATOM 523 CA LYS A 32 -13.136 6.944 17.381 1.00 0.00 C ATOM 524 C LYS A 32 -14.189 6.252 18.230 1.00 0.00 C ATOM 525 O LYS A 32 -14.360 6.536 19.413 1.00 0.00 O ATOM 526 CB LYS A 32 -13.835 7.751 16.288 1.00 0.00 C ATOM 527 CG LYS A 32 -12.821 8.609 15.543 1.00 0.00 C ATOM 528 CD LYS A 32 -13.519 9.264 14.363 1.00 0.00 C ATOM 529 CE LYS A 32 -12.479 10.173 13.714 1.00 0.00 C ATOM 530 NZ LYS A 32 -13.059 10.988 12.616 1.00 0.00 N ATOM 0 H LYS A 32 -12.288 5.921 15.760 1.00 0.00 H new ATOM 0 HA LYS A 32 -12.547 7.607 18.015 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -14.335 7.078 15.592 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -14.605 8.384 16.729 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -12.406 9.368 16.207 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.987 7.997 15.198 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -13.878 8.515 13.657 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -14.387 9.836 14.691 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.053 10.833 14.469 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.662 9.567 13.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.319 11.591 12.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.443 10.359 11.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.822 11.586 12.993 1.00 0.00 H new ATOM 544 N GLN A 33 -14.855 5.293 17.601 1.00 0.00 N ATOM 545 CA GLN A 33 -15.888 4.444 18.213 1.00 0.00 C ATOM 546 C GLN A 33 -15.406 3.733 19.486 1.00 0.00 C ATOM 547 O GLN A 33 -16.075 3.790 20.517 1.00 0.00 O ATOM 548 CB GLN A 33 -16.384 3.412 17.208 1.00 0.00 C ATOM 549 CG GLN A 33 -17.113 4.097 16.049 1.00 0.00 C ATOM 550 CD GLN A 33 -18.019 3.121 15.332 1.00 0.00 C ATOM 551 OE1 GLN A 33 -17.606 2.326 14.496 1.00 0.00 O ATOM 552 NE2 GLN A 33 -19.291 3.124 15.660 1.00 0.00 N ATOM 0 H GLN A 33 -14.692 5.071 16.619 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.702 5.108 18.504 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.542 2.835 16.825 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -17.054 2.708 17.702 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -17.700 4.934 16.427 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -16.386 4.507 15.348 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -19.637 3.785 16.356 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -19.933 2.465 15.219 1.00 0.00 H new ATOM 561 N ARG A 34 -14.216 3.119 19.444 1.00 0.00 N ATOM 562 CA ARG A 34 -13.548 2.476 20.592 1.00 0.00 C ATOM 563 C ARG A 34 -13.172 3.420 21.742 1.00 0.00 C ATOM 564 O ARG A 34 -12.882 2.949 22.841 1.00 0.00 O ATOM 565 CB ARG A 34 -12.323 1.702 20.083 1.00 0.00 C ATOM 566 CG ARG A 34 -12.677 0.522 19.158 1.00 0.00 C ATOM 567 CD ARG A 34 -13.390 -0.639 19.870 1.00 0.00 C ATOM 568 NE ARG A 34 -14.847 -0.423 19.985 1.00 0.00 N ATOM 569 CZ ARG A 34 -15.687 -1.081 20.765 1.00 0.00 C ATOM 570 NH1 ARG A 34 -15.297 -2.047 21.548 1.00 0.00 N ATOM 571 NH2 ARG A 34 -16.952 -0.777 20.772 1.00 0.00 N ATOM 0 H ARG A 34 -13.671 3.052 18.584 1.00 0.00 H new ATOM 0 HA ARG A 34 -14.278 1.800 21.037 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -11.667 2.388 19.547 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -11.761 1.326 20.938 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -13.313 0.885 18.351 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -11.762 0.146 18.699 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -13.205 -1.564 19.324 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -12.965 -0.766 20.866 1.00 0.00 H new ATOM 0 HE ARG A 34 -15.247 0.311 19.401 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -14.314 -2.318 21.573 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -15.975 -2.532 22.136 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -17.300 -0.028 20.174 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -17.596 -1.288 21.376 1.00 0.00 H new ATOM 585 N VAL A 35 -13.234 4.733 21.517 1.00 0.00 N ATOM 586 CA VAL A 35 -13.055 5.778 22.550 1.00 0.00 C ATOM 587 C VAL A 35 -14.408 6.328 23.020 1.00 0.00 C ATOM 588 O VAL A 35 -14.609 6.498 24.224 1.00 0.00 O ATOM 589 CB VAL A 35 -12.102 6.885 22.059 1.00 0.00 C ATOM 590 CG1 VAL A 35 -12.029 8.088 23.010 1.00 0.00 C ATOM 591 CG2 VAL A 35 -10.676 6.336 21.915 1.00 0.00 C ATOM 0 H VAL A 35 -13.414 5.119 20.590 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.584 5.323 23.421 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.508 7.216 21.103 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.341 8.830 22.605 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -13.020 8.530 23.114 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.674 7.759 23.987 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -10.014 7.129 21.567 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.328 5.970 22.881 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -10.672 5.518 21.194 1.00 0.00 H new ATOM 601 N LYS A 36 -15.384 6.503 22.119 1.00 0.00 N ATOM 602 CA LYS A 36 -16.790 6.819 22.460 1.00 0.00 C ATOM 603 C LYS A 36 -17.453 5.745 23.335 1.00 0.00 C ATOM 604 O LYS A 36 -18.293 6.057 24.179 1.00 0.00 O ATOM 605 CB LYS A 36 -17.605 7.063 21.178 1.00 0.00 C ATOM 606 CG LYS A 36 -17.186 8.358 20.463 1.00 0.00 C ATOM 607 CD LYS A 36 -17.991 8.562 19.174 1.00 0.00 C ATOM 608 CE LYS A 36 -17.568 9.869 18.494 1.00 0.00 C ATOM 609 NZ LYS A 36 -18.368 10.132 17.270 1.00 0.00 N ATOM 0 H LYS A 36 -15.223 6.429 21.115 1.00 0.00 H new ATOM 0 HA LYS A 36 -16.776 7.731 23.057 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -17.477 6.218 20.501 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -18.665 7.114 21.427 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -17.336 9.209 21.128 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -16.122 8.320 20.229 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -17.830 7.722 18.498 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -19.057 8.589 19.401 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -17.686 10.698 19.192 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -16.510 9.819 18.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -18.055 11.024 16.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -18.235 9.353 16.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -19.374 10.204 17.522 1.00 0.00 H new ATOM 623 N ASN A 37 -16.998 4.502 23.196 1.00 0.00 N ATOM 624 CA ASN A 37 -17.329 3.343 24.036 1.00 0.00 C ATOM 625 C ASN A 37 -16.891 3.476 25.517 1.00 0.00 C ATOM 626 O ASN A 37 -17.313 2.684 26.363 1.00 0.00 O ATOM 627 CB ASN A 37 -16.706 2.102 23.364 1.00 0.00 C ATOM 628 CG ASN A 37 -17.130 0.791 24.011 1.00 0.00 C ATOM 629 OD1 ASN A 37 -18.304 0.454 24.080 1.00 0.00 O ATOM 630 ND2 ASN A 37 -16.192 -0.002 24.483 1.00 0.00 N ATOM 0 H ASN A 37 -16.348 4.257 22.449 1.00 0.00 H new ATOM 0 HA ASN A 37 -18.414 3.259 24.098 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -16.988 2.087 22.311 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -15.620 2.183 23.402 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -16.444 -0.896 24.905 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -15.212 0.277 24.427 1.00 0.00 H new ATOM 637 N LYS A 38 -16.061 4.478 25.837 1.00 0.00 N ATOM 638 CA LYS A 38 -15.450 4.726 27.159 1.00 0.00 C ATOM 639 C LYS A 38 -15.720 6.144 27.699 1.00 0.00 C ATOM 640 O LYS A 38 -15.206 6.524 28.752 1.00 0.00 O ATOM 641 CB LYS A 38 -13.935 4.444 27.077 1.00 0.00 C ATOM 642 CG LYS A 38 -13.601 3.008 26.631 1.00 0.00 C ATOM 643 CD LYS A 38 -12.101 2.687 26.726 1.00 0.00 C ATOM 644 CE LYS A 38 -11.255 3.562 25.791 1.00 0.00 C ATOM 645 NZ LYS A 38 -9.815 3.206 25.871 1.00 0.00 N ATOM 0 H LYS A 38 -15.780 5.176 25.148 1.00 0.00 H new ATOM 0 HA LYS A 38 -15.918 4.047 27.871 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -13.480 5.148 26.380 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -13.486 4.627 28.053 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.158 2.302 27.247 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -13.934 2.865 25.603 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.766 2.829 27.754 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.941 1.637 26.481 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.604 3.444 24.765 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.387 4.612 26.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.271 3.815 25.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.477 3.342 26.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.688 2.211 25.596 1.00 0.00 H new HETATM 659 N NH2 A 39 -16.526 6.947 27.018 1.00 0.00 N TER 662 NH2 A 39