USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=12 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 16 GLN : amide:sc= 0 K(o=0.53,f=-1.2) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -168:sc= 0.526 (180deg=0.452) USER MOD Single : A 1 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.34) USER MOD Single : A 1 HIS N :NH3+ -115:sc= 0.0997 (180deg=0) 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 75:sc= 1.15 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 73:sc= 1.16 USER MOD Single : A 13 TYR OH : rot -98:sc=0.000152 USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0112) USER MOD Single : A 17 MET CE :methyl -162:sc= 0 (180deg=-0.0576) 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= 0.964 K(o=0.96,f=-6!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.022) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 12.958 -7.275 -18.940 1.00 0.00 N ATOM 2 CA HIS A 1 14.022 -8.272 -18.649 1.00 0.00 C ATOM 3 C HIS A 1 14.806 -7.883 -17.385 1.00 0.00 C ATOM 4 O HIS A 1 14.385 -6.987 -16.653 1.00 0.00 O ATOM 5 CB HIS A 1 14.914 -8.506 -19.887 1.00 0.00 C ATOM 6 CG HIS A 1 15.725 -7.305 -20.320 1.00 0.00 C ATOM 7 ND1 HIS A 1 16.844 -6.799 -19.652 1.00 0.00 N ATOM 8 CD2 HIS A 1 15.500 -6.551 -21.434 1.00 0.00 C ATOM 9 CE1 HIS A 1 17.276 -5.759 -20.387 1.00 0.00 C ATOM 10 NE2 HIS A 1 16.482 -5.583 -21.457 1.00 0.00 N ATOM 0 H1 HIS A 1 12.025 -7.725 -18.844 1.00 0.00 H new ATOM 0 H2 HIS A 1 13.031 -6.483 -18.269 1.00 0.00 H new ATOM 0 H3 HIS A 1 13.072 -6.918 -19.910 1.00 0.00 H new ATOM 0 HA HIS A 1 13.558 -9.234 -18.430 1.00 0.00 H new ATOM 0 HB2 HIS A 1 15.595 -9.330 -19.676 1.00 0.00 H new ATOM 0 HB3 HIS A 1 14.283 -8.819 -20.718 1.00 0.00 H new ATOM 0 HD2 HIS A 1 14.708 -6.686 -22.156 1.00 0.00 H new ATOM 0 HE1 HIS A 1 18.138 -5.152 -20.151 1.00 0.00 H new ATOM 0 HE2 HIS A 1 16.588 -4.857 -22.166 1.00 0.00 H new ATOM 20 N SER A 2 15.921 -8.567 -17.095 1.00 0.00 N ATOM 21 CA SER A 2 16.730 -8.494 -15.856 1.00 0.00 C ATOM 22 C SER A 2 17.354 -7.131 -15.486 1.00 0.00 C ATOM 23 O SER A 2 18.065 -7.036 -14.485 1.00 0.00 O ATOM 24 CB SER A 2 17.841 -9.555 -15.920 1.00 0.00 C ATOM 25 OG SER A 2 17.303 -10.834 -16.225 1.00 0.00 O ATOM 0 H SER A 2 16.314 -9.233 -17.760 1.00 0.00 H new ATOM 0 HA SER A 2 16.006 -8.673 -15.061 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.574 -9.275 -16.676 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.367 -9.595 -14.966 1.00 0.00 H new ATOM 0 HG SER A 2 18.027 -11.493 -16.262 1.00 0.00 H new ATOM 31 N ASP A 3 17.099 -6.072 -16.257 1.00 0.00 N ATOM 32 CA ASP A 3 17.570 -4.694 -16.022 1.00 0.00 C ATOM 33 C ASP A 3 17.220 -4.130 -14.630 1.00 0.00 C ATOM 34 O ASP A 3 18.009 -3.390 -14.035 1.00 0.00 O ATOM 35 CB ASP A 3 16.951 -3.794 -17.098 1.00 0.00 C ATOM 36 CG ASP A 3 17.549 -2.378 -17.091 1.00 0.00 C ATOM 37 OD1 ASP A 3 18.728 -2.216 -17.487 1.00 0.00 O ATOM 38 OD2 ASP A 3 16.833 -1.418 -16.714 1.00 0.00 O ATOM 0 H ASP A 3 16.533 -6.149 -17.102 1.00 0.00 H new ATOM 0 HA ASP A 3 18.659 -4.715 -16.070 1.00 0.00 H new ATOM 0 HB2 ASP A 3 17.104 -4.246 -18.078 1.00 0.00 H new ATOM 0 HB3 ASP A 3 15.874 -3.732 -16.941 1.00 0.00 H new ATOM 43 N GLY A 4 16.045 -4.492 -14.105 1.00 0.00 N ATOM 44 CA GLY A 4 15.531 -4.046 -12.815 1.00 0.00 C ATOM 45 C GLY A 4 14.243 -4.755 -12.426 1.00 0.00 C ATOM 46 O GLY A 4 13.269 -4.112 -12.039 1.00 0.00 O ATOM 0 H GLY A 4 15.407 -5.126 -14.587 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.285 -4.221 -12.047 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.354 -2.971 -12.850 1.00 0.00 H new ATOM 50 N ILE A 5 14.223 -6.087 -12.515 1.00 0.00 N ATOM 51 CA ILE A 5 13.161 -6.939 -11.979 1.00 0.00 C ATOM 52 C ILE A 5 12.922 -6.645 -10.492 1.00 0.00 C ATOM 53 O ILE A 5 11.791 -6.571 -10.006 1.00 0.00 O ATOM 54 CB ILE A 5 13.532 -8.404 -12.252 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.321 -8.633 -13.763 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.723 -9.351 -11.361 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.459 -10.081 -14.214 1.00 0.00 C ATOM 0 H ILE A 5 14.965 -6.616 -12.974 1.00 0.00 H new ATOM 0 HA ILE A 5 12.213 -6.729 -12.475 1.00 0.00 H new ATOM 0 HB ILE A 5 14.571 -8.618 -12.000 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.328 -8.275 -14.035 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.040 -8.026 -14.312 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.005 -10.382 -11.575 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.927 -9.129 -10.314 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.660 -9.218 -11.559 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.294 -10.144 -15.290 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.460 -10.442 -13.978 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.721 -10.695 -13.697 1.00 0.00 H new ATOM 69 N PHE A 6 14.024 -6.417 -9.785 1.00 0.00 N ATOM 70 CA PHE A 6 14.082 -6.008 -8.397 1.00 0.00 C ATOM 71 C PHE A 6 13.564 -4.577 -8.201 1.00 0.00 C ATOM 72 O PHE A 6 12.994 -4.268 -7.155 1.00 0.00 O ATOM 73 CB PHE A 6 15.551 -6.130 -7.978 1.00 0.00 C ATOM 74 CG PHE A 6 16.143 -7.516 -8.174 1.00 0.00 C ATOM 75 CD1 PHE A 6 15.720 -8.584 -7.358 1.00 0.00 C ATOM 76 CD2 PHE A 6 17.087 -7.750 -9.193 1.00 0.00 C ATOM 77 CE1 PHE A 6 16.235 -9.878 -7.562 1.00 0.00 C ATOM 78 CE2 PHE A 6 17.601 -9.044 -9.397 1.00 0.00 C ATOM 79 CZ PHE A 6 17.175 -10.107 -8.583 1.00 0.00 C ATOM 0 H PHE A 6 14.952 -6.521 -10.195 1.00 0.00 H new ATOM 0 HA PHE A 6 13.440 -6.638 -7.781 1.00 0.00 H new ATOM 0 HB2 PHE A 6 16.140 -5.412 -8.548 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.641 -5.854 -6.927 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.998 -8.409 -6.574 1.00 0.00 H new ATOM 0 HD2 PHE A 6 17.417 -6.934 -9.819 1.00 0.00 H new ATOM 0 HE1 PHE A 6 15.909 -10.695 -6.935 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.324 -9.220 -10.180 1.00 0.00 H new ATOM 0 HZ PHE A 6 17.569 -11.100 -8.741 1.00 0.00 H new ATOM 89 N THR A 7 13.702 -3.717 -9.217 1.00 0.00 N ATOM 90 CA THR A 7 13.218 -2.317 -9.183 1.00 0.00 C ATOM 91 C THR A 7 11.719 -2.221 -9.422 1.00 0.00 C ATOM 92 O THR A 7 11.016 -1.412 -8.814 1.00 0.00 O ATOM 93 CB THR A 7 13.968 -1.432 -10.199 1.00 0.00 C ATOM 94 OG1 THR A 7 15.361 -1.672 -10.143 1.00 0.00 O ATOM 95 CG2 THR A 7 13.765 0.062 -9.948 1.00 0.00 C ATOM 0 H THR A 7 14.155 -3.967 -10.096 1.00 0.00 H new ATOM 0 HA THR A 7 13.425 -1.948 -8.178 1.00 0.00 H new ATOM 0 HB THR A 7 13.555 -1.696 -11.173 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.818 -1.102 -10.796 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.316 0.634 -10.694 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.704 0.302 -10.018 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.130 0.317 -8.953 1.00 0.00 H new ATOM 103 N ASP A 8 11.205 -3.116 -10.249 1.00 0.00 N ATOM 104 CA ASP A 8 9.775 -3.285 -10.466 1.00 0.00 C ATOM 105 C ASP A 8 9.082 -3.940 -9.279 1.00 0.00 C ATOM 106 O ASP A 8 8.019 -3.496 -8.860 1.00 0.00 O ATOM 107 CB ASP A 8 9.555 -4.098 -11.734 1.00 0.00 C ATOM 108 CG ASP A 8 8.074 -4.155 -12.140 1.00 0.00 C ATOM 109 OD1 ASP A 8 7.528 -3.117 -12.581 1.00 0.00 O ATOM 110 OD2 ASP A 8 7.456 -5.241 -12.034 1.00 0.00 O ATOM 0 H ASP A 8 11.778 -3.757 -10.798 1.00 0.00 H new ATOM 0 HA ASP A 8 9.329 -2.296 -10.577 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.136 -3.663 -12.547 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.927 -5.111 -11.583 1.00 0.00 H new ATOM 115 N SER A 9 9.724 -4.930 -8.667 1.00 0.00 N ATOM 116 CA SER A 9 9.227 -5.548 -7.432 1.00 0.00 C ATOM 117 C SER A 9 9.195 -4.554 -6.261 1.00 0.00 C ATOM 118 O SER A 9 8.306 -4.612 -5.410 1.00 0.00 O ATOM 119 CB SER A 9 10.077 -6.769 -7.056 1.00 0.00 C ATOM 120 OG SER A 9 10.115 -7.718 -8.113 1.00 0.00 O ATOM 0 H SER A 9 10.599 -5.328 -9.007 1.00 0.00 H new ATOM 0 HA SER A 9 8.203 -5.868 -7.627 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.091 -6.449 -6.816 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.669 -7.236 -6.160 1.00 0.00 H new ATOM 0 HG SER A 9 10.704 -7.392 -8.825 1.00 0.00 H new ATOM 126 N TYR A 10 10.120 -3.589 -6.252 1.00 0.00 N ATOM 127 CA TYR A 10 10.161 -2.481 -5.286 1.00 0.00 C ATOM 128 C TYR A 10 9.099 -1.409 -5.584 1.00 0.00 C ATOM 129 O TYR A 10 8.565 -0.770 -4.673 1.00 0.00 O ATOM 130 CB TYR A 10 11.571 -1.876 -5.325 1.00 0.00 C ATOM 131 CG TYR A 10 12.001 -0.948 -4.198 1.00 0.00 C ATOM 132 CD1 TYR A 10 11.550 -1.127 -2.872 1.00 0.00 C ATOM 133 CD2 TYR A 10 12.934 0.071 -4.480 1.00 0.00 C ATOM 134 CE1 TYR A 10 12.017 -0.285 -1.842 1.00 0.00 C ATOM 135 CE2 TYR A 10 13.409 0.908 -3.452 1.00 0.00 C ATOM 136 CZ TYR A 10 12.955 0.730 -2.128 1.00 0.00 C ATOM 137 OH TYR A 10 13.405 1.555 -1.145 1.00 0.00 O ATOM 0 H TYR A 10 10.880 -3.554 -6.931 1.00 0.00 H new ATOM 0 HA TYR A 10 9.934 -2.864 -4.291 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.283 -2.700 -5.364 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.669 -1.326 -6.261 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.844 -1.912 -2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.287 0.210 -5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.656 -0.417 -0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.122 1.687 -3.677 1.00 0.00 H new ATOM 0 HH TYR A 10 14.047 2.193 -1.522 1.00 0.00 H new ATOM 147 N SER A 11 8.748 -1.236 -6.862 1.00 0.00 N ATOM 148 CA SER A 11 7.635 -0.393 -7.300 1.00 0.00 C ATOM 149 C SER A 11 6.268 -1.014 -6.961 1.00 0.00 C ATOM 150 O SER A 11 5.372 -0.320 -6.478 1.00 0.00 O ATOM 151 CB SER A 11 7.764 -0.158 -8.807 1.00 0.00 C ATOM 152 OG SER A 11 8.994 0.478 -9.129 1.00 0.00 O ATOM 0 H SER A 11 9.239 -1.687 -7.634 1.00 0.00 H new ATOM 0 HA SER A 11 7.685 0.556 -6.766 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.697 -1.111 -9.332 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.933 0.457 -9.153 1.00 0.00 H new ATOM 0 HG SER A 11 9.730 -0.161 -9.026 1.00 0.00 H new ATOM 158 N ARG A 12 6.118 -2.338 -7.119 1.00 0.00 N ATOM 159 CA ARG A 12 4.962 -3.135 -6.665 1.00 0.00 C ATOM 160 C ARG A 12 4.750 -3.077 -5.160 1.00 0.00 C ATOM 161 O ARG A 12 3.611 -2.959 -4.706 1.00 0.00 O ATOM 162 CB ARG A 12 5.110 -4.574 -7.153 1.00 0.00 C ATOM 163 CG ARG A 12 4.880 -4.624 -8.669 1.00 0.00 C ATOM 164 CD ARG A 12 4.870 -6.078 -9.107 1.00 0.00 C ATOM 165 NE ARG A 12 5.249 -6.206 -10.524 1.00 0.00 N ATOM 166 CZ ARG A 12 4.670 -6.890 -11.489 1.00 0.00 C ATOM 167 NH1 ARG A 12 3.582 -7.590 -11.323 1.00 0.00 N ATOM 168 NH2 ARG A 12 5.220 -6.865 -12.665 1.00 0.00 N ATOM 0 H ARG A 12 6.825 -2.907 -7.584 1.00 0.00 H new ATOM 0 HA ARG A 12 4.066 -2.695 -7.103 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.104 -4.951 -6.912 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.393 -5.218 -6.644 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.935 -4.145 -8.925 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.666 -4.077 -9.190 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.560 -6.652 -8.489 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.877 -6.501 -8.953 1.00 0.00 H new ATOM 0 HE ARG A 12 6.084 -5.688 -10.799 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.134 -7.627 -10.407 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.179 -8.100 -12.109 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.073 -6.327 -12.818 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.799 -7.383 -13.436 1.00 0.00 H new ATOM 182 N TYR A 13 5.832 -3.085 -4.386 1.00 0.00 N ATOM 183 CA TYR A 13 5.762 -2.939 -2.934 1.00 0.00 C ATOM 184 C TYR A 13 5.164 -1.587 -2.510 1.00 0.00 C ATOM 185 O TYR A 13 4.304 -1.544 -1.629 1.00 0.00 O ATOM 186 CB TYR A 13 7.151 -3.161 -2.319 1.00 0.00 C ATOM 187 CG TYR A 13 7.159 -3.122 -0.802 1.00 0.00 C ATOM 188 CD1 TYR A 13 6.729 -4.247 -0.072 1.00 0.00 C ATOM 189 CD2 TYR A 13 7.581 -1.960 -0.124 1.00 0.00 C ATOM 190 CE1 TYR A 13 6.726 -4.216 1.336 1.00 0.00 C ATOM 191 CE2 TYR A 13 7.577 -1.925 1.285 1.00 0.00 C ATOM 192 CZ TYR A 13 7.151 -3.056 2.019 1.00 0.00 C ATOM 193 OH TYR A 13 7.153 -3.036 3.379 1.00 0.00 O ATOM 0 H TYR A 13 6.780 -3.193 -4.746 1.00 0.00 H new ATOM 0 HA TYR A 13 5.084 -3.702 -2.552 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.536 -4.125 -2.651 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.832 -2.399 -2.697 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.401 -5.135 -0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.907 -1.096 -0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.398 -5.081 1.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.899 -1.034 1.804 1.00 0.00 H new ATOM 0 HH TYR A 13 6.340 -2.594 3.701 1.00 0.00 H new ATOM 203 N ARG A 14 5.524 -0.486 -3.185 1.00 0.00 N ATOM 204 CA ARG A 14 4.902 0.835 -2.959 1.00 0.00 C ATOM 205 C ARG A 14 3.397 0.841 -3.226 1.00 0.00 C ATOM 206 O ARG A 14 2.643 1.405 -2.432 1.00 0.00 O ATOM 207 CB ARG A 14 5.603 1.907 -3.792 1.00 0.00 C ATOM 208 CG ARG A 14 6.991 2.203 -3.216 1.00 0.00 C ATOM 209 CD ARG A 14 7.679 3.183 -4.158 1.00 0.00 C ATOM 210 NE ARG A 14 8.989 3.631 -3.652 1.00 0.00 N ATOM 211 CZ ARG A 14 10.114 2.942 -3.629 1.00 0.00 C ATOM 212 NH1 ARG A 14 10.186 1.702 -4.019 1.00 0.00 N ATOM 213 NH2 ARG A 14 11.210 3.498 -3.201 1.00 0.00 N ATOM 0 H ARG A 14 6.251 -0.481 -3.901 1.00 0.00 H new ATOM 0 HA ARG A 14 5.029 1.064 -1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.694 1.573 -4.825 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.004 2.818 -3.803 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.908 2.627 -2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.572 1.285 -3.126 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.812 2.713 -5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.036 4.050 -4.308 1.00 0.00 H new ATOM 0 HE ARG A 14 9.030 4.579 -3.278 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.351 1.225 -4.360 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.077 1.207 -3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.200 4.467 -2.883 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.079 2.965 -3.184 1.00 0.00 H new ATOM 227 N LYS A 15 2.942 0.172 -4.292 1.00 0.00 N ATOM 228 CA LYS A 15 1.509 0.037 -4.617 1.00 0.00 C ATOM 229 C LYS A 15 0.742 -0.815 -3.605 1.00 0.00 C ATOM 230 O LYS A 15 -0.404 -0.498 -3.291 1.00 0.00 O ATOM 231 CB LYS A 15 1.323 -0.518 -6.042 1.00 0.00 C ATOM 232 CG LYS A 15 1.879 0.372 -7.167 1.00 0.00 C ATOM 233 CD LYS A 15 1.188 1.745 -7.258 1.00 0.00 C ATOM 234 CE LYS A 15 1.721 2.588 -8.424 1.00 0.00 C ATOM 235 NZ LYS A 15 1.316 2.049 -9.749 1.00 0.00 N ATOM 0 H LYS A 15 3.557 -0.295 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 15 1.085 1.040 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.804 -1.494 -6.101 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.259 -0.676 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.947 0.521 -7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.767 -0.147 -8.119 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.114 1.602 -7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.336 2.286 -6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.357 3.611 -8.325 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.809 2.630 -8.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.643 2.690 -10.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.741 1.110 -9.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.280 1.969 -9.789 1.00 0.00 H new ATOM 249 N GLN A 16 1.376 -1.842 -3.036 1.00 0.00 N ATOM 250 CA GLN A 16 0.813 -2.606 -1.917 1.00 0.00 C ATOM 251 C GLN A 16 0.693 -1.741 -0.662 1.00 0.00 C ATOM 252 O GLN A 16 -0.367 -1.722 -0.044 1.00 0.00 O ATOM 253 CB GLN A 16 1.694 -3.833 -1.626 1.00 0.00 C ATOM 254 CG GLN A 16 1.565 -4.922 -2.694 1.00 0.00 C ATOM 255 CD GLN A 16 0.329 -5.800 -2.501 1.00 0.00 C ATOM 256 OE1 GLN A 16 -0.634 -5.462 -1.822 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.316 -6.989 -3.060 1.00 0.00 N ATOM 0 H GLN A 16 2.294 -2.169 -3.337 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.187 -2.935 -2.199 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.736 -3.519 -1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.422 -4.248 -0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.523 -4.456 -3.678 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.456 -5.549 -2.676 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.105 -7.293 -3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.484 -7.608 -2.924 1.00 0.00 H new ATOM 266 N MET A 17 1.734 -0.992 -0.299 1.00 0.00 N ATOM 267 CA MET A 17 1.742 -0.140 0.898 1.00 0.00 C ATOM 268 C MET A 17 0.721 0.997 0.822 1.00 0.00 C ATOM 269 O MET A 17 0.043 1.293 1.805 1.00 0.00 O ATOM 270 CB MET A 17 3.142 0.452 1.077 1.00 0.00 C ATOM 271 CG MET A 17 4.184 -0.567 1.528 1.00 0.00 C ATOM 272 SD MET A 17 3.944 -1.244 3.196 1.00 0.00 S ATOM 273 CE MET A 17 3.297 -2.887 2.773 1.00 0.00 C ATOM 0 H MET A 17 2.604 -0.957 -0.829 1.00 0.00 H new ATOM 0 HA MET A 17 1.467 -0.765 1.747 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.463 0.894 0.134 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.095 1.259 1.808 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.191 -1.393 0.817 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.168 -0.099 1.483 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.801 -3.318 3.643 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.582 -2.797 1.955 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.119 -3.534 2.467 1.00 0.00 H new ATOM 283 N ALA A 18 0.557 1.587 -0.362 1.00 0.00 N ATOM 284 CA ALA A 18 -0.499 2.561 -0.653 1.00 0.00 C ATOM 285 C ALA A 18 -1.909 2.010 -0.359 1.00 0.00 C ATOM 286 O ALA A 18 -2.794 2.756 0.064 1.00 0.00 O ATOM 287 CB ALA A 18 -0.360 3.019 -2.110 1.00 0.00 C ATOM 0 H ALA A 18 1.164 1.399 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.377 3.417 0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.141 3.744 -2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.617 3.479 -2.255 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.458 2.159 -2.773 1.00 0.00 H new ATOM 293 N VAL A 19 -2.106 0.698 -0.520 1.00 0.00 N ATOM 294 CA VAL A 19 -3.341 -0.010 -0.157 1.00 0.00 C ATOM 295 C VAL A 19 -3.438 -0.247 1.356 1.00 0.00 C ATOM 296 O VAL A 19 -4.482 0.076 1.923 1.00 0.00 O ATOM 297 CB VAL A 19 -3.471 -1.298 -0.995 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.541 -2.265 -0.497 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.773 -0.929 -2.450 1.00 0.00 C ATOM 0 H VAL A 19 -1.395 0.083 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.198 0.618 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.517 -1.816 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.566 -3.143 -1.142 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.309 -2.571 0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.513 -1.773 -0.516 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.865 -1.838 -3.044 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.707 -0.368 -2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.962 -0.317 -2.846 1.00 0.00 H new ATOM 309 N LYS A 20 -2.374 -0.692 2.055 1.00 0.00 N ATOM 310 CA LYS A 20 -2.367 -0.783 3.540 1.00 0.00 C ATOM 311 C LYS A 20 -2.771 0.539 4.188 1.00 0.00 C ATOM 312 O LYS A 20 -3.545 0.553 5.145 1.00 0.00 O ATOM 313 CB LYS A 20 -0.986 -1.172 4.108 1.00 0.00 C ATOM 314 CG LYS A 20 -0.679 -2.673 4.127 1.00 0.00 C ATOM 315 CD LYS A 20 -0.440 -3.270 2.752 1.00 0.00 C ATOM 316 CE LYS A 20 -1.737 -3.870 2.217 1.00 0.00 C ATOM 317 NZ LYS A 20 -1.604 -4.299 0.802 1.00 0.00 N ATOM 0 H LYS A 20 -1.504 -0.996 1.619 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.090 -1.563 3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.217 -0.669 3.522 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.911 -0.791 5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.202 -2.846 4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.509 -3.198 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.075 -2.502 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.331 -4.038 2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.022 -4.725 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.538 -3.136 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.545 -4.510 0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.163 -3.537 0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.010 -5.151 0.752 1.00 0.00 H new ATOM 331 N LYS A 21 -2.270 1.646 3.637 1.00 0.00 N ATOM 332 CA LYS A 21 -2.562 3.016 4.099 1.00 0.00 C ATOM 333 C LYS A 21 -4.040 3.403 3.956 1.00 0.00 C ATOM 334 O LYS A 21 -4.551 4.154 4.788 1.00 0.00 O ATOM 335 CB LYS A 21 -1.645 4.004 3.361 1.00 0.00 C ATOM 336 CG LYS A 21 -0.194 3.884 3.862 1.00 0.00 C ATOM 337 CD LYS A 21 0.818 4.521 2.905 1.00 0.00 C ATOM 338 CE LYS A 21 0.589 6.028 2.734 1.00 0.00 C ATOM 339 NZ LYS A 21 1.621 6.640 1.856 1.00 0.00 N ATOM 0 H LYS A 21 -1.635 1.621 2.839 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.359 3.057 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.681 3.809 2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.004 5.022 3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.111 4.359 4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.053 2.831 3.997 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.827 4.349 3.280 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.752 4.033 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.400 6.201 2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.606 6.513 3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.436 7.659 1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.562 6.496 2.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.587 6.194 0.917 1.00 0.00 H new ATOM 353 N TYR A 22 -4.748 2.862 2.961 1.00 0.00 N ATOM 354 CA TYR A 22 -6.195 3.042 2.805 1.00 0.00 C ATOM 355 C TYR A 22 -7.007 2.125 3.735 1.00 0.00 C ATOM 356 O TYR A 22 -7.982 2.596 4.319 1.00 0.00 O ATOM 357 CB TYR A 22 -6.613 2.846 1.343 1.00 0.00 C ATOM 358 CG TYR A 22 -6.550 4.101 0.481 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.354 4.838 0.361 1.00 0.00 C ATOM 360 CD2 TYR A 22 -7.704 4.536 -0.204 1.00 0.00 C ATOM 361 CE1 TYR A 22 -5.310 6.001 -0.434 1.00 0.00 C ATOM 362 CE2 TYR A 22 -7.665 5.698 -1.001 1.00 0.00 C ATOM 363 CZ TYR A 22 -6.466 6.434 -1.118 1.00 0.00 C ATOM 364 OH TYR A 22 -6.418 7.557 -1.884 1.00 0.00 O ATOM 0 H TYR A 22 -4.330 2.281 2.234 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.420 4.067 3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.973 2.085 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.632 2.459 1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.466 4.509 0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.623 3.975 -0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.391 6.561 -0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.552 6.025 -1.522 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.297 7.716 -2.287 1.00 0.00 H new ATOM 374 N LEU A 23 -6.617 0.859 3.952 1.00 0.00 N ATOM 375 CA LEU A 23 -7.234 0.026 4.996 1.00 0.00 C ATOM 376 C LEU A 23 -7.093 0.662 6.387 1.00 0.00 C ATOM 377 O LEU A 23 -8.070 0.774 7.128 1.00 0.00 O ATOM 378 CB LEU A 23 -6.683 -1.417 4.987 1.00 0.00 C ATOM 379 CG LEU A 23 -7.204 -2.366 3.887 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.702 -2.222 3.627 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.502 -2.164 2.551 1.00 0.00 C ATOM 0 H LEU A 23 -5.881 0.392 3.422 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.297 -0.030 4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.598 -1.363 4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.903 -1.868 5.954 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.989 -3.359 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.004 -2.917 2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.253 -2.444 4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.920 -1.202 3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.910 -2.859 1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.658 -1.141 2.209 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.434 -2.348 2.670 1.00 0.00 H new ATOM 393 N ALA A 24 -5.902 1.162 6.708 1.00 0.00 N ATOM 394 CA ALA A 24 -5.625 1.899 7.942 1.00 0.00 C ATOM 395 C ALA A 24 -6.506 3.149 8.113 1.00 0.00 C ATOM 396 O ALA A 24 -6.907 3.473 9.233 1.00 0.00 O ATOM 397 CB ALA A 24 -4.136 2.255 7.978 1.00 0.00 C ATOM 0 H ALA A 24 -5.084 1.065 6.106 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.876 1.255 8.785 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.915 2.805 8.893 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.543 1.341 7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.889 2.873 7.115 1.00 0.00 H new ATOM 403 N ALA A 25 -6.858 3.823 7.014 1.00 0.00 N ATOM 404 CA ALA A 25 -7.776 4.957 7.033 1.00 0.00 C ATOM 405 C ALA A 25 -9.204 4.589 7.469 1.00 0.00 C ATOM 406 O ALA A 25 -9.842 5.375 8.174 1.00 0.00 O ATOM 407 CB ALA A 25 -7.763 5.636 5.656 1.00 0.00 C ATOM 0 H ALA A 25 -6.510 3.593 6.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.423 5.654 7.793 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.447 6.485 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.755 5.984 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.078 4.922 4.895 1.00 0.00 H new ATOM 413 N VAL A 26 -9.702 3.396 7.111 1.00 0.00 N ATOM 414 CA VAL A 26 -11.040 2.931 7.545 1.00 0.00 C ATOM 415 C VAL A 26 -11.011 2.480 8.999 1.00 0.00 C ATOM 416 O VAL A 26 -11.912 2.807 9.770 1.00 0.00 O ATOM 417 CB VAL A 26 -11.685 1.848 6.642 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.094 1.836 5.232 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.636 0.392 7.138 1.00 0.00 C ATOM 0 H VAL A 26 -9.202 2.731 6.521 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.688 3.802 7.443 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.727 2.167 6.664 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.580 1.060 4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.256 2.806 4.761 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.024 1.634 5.288 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.123 -0.257 6.410 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.598 0.084 7.261 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.153 0.316 8.095 1.00 0.00 H new ATOM 429 N LEU A 27 -9.944 1.784 9.397 1.00 0.00 N ATOM 430 CA LEU A 27 -9.718 1.361 10.776 1.00 0.00 C ATOM 431 C LEU A 27 -9.614 2.560 11.727 1.00 0.00 C ATOM 432 O LEU A 27 -10.139 2.519 12.837 1.00 0.00 O ATOM 433 CB LEU A 27 -8.447 0.509 10.791 1.00 0.00 C ATOM 434 CG LEU A 27 -8.581 -0.805 10.003 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.210 -1.456 9.889 1.00 0.00 C ATOM 436 CD2 LEU A 27 -9.570 -1.763 10.656 1.00 0.00 C ATOM 0 H LEU A 27 -9.203 1.495 8.759 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.565 0.775 11.134 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.624 1.091 10.375 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.185 0.279 11.824 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.969 -0.574 9.011 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.295 -2.389 9.332 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.530 -0.783 9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.822 -1.664 10.886 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.634 -2.678 10.067 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.232 -2.004 11.664 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.553 -1.294 10.705 1.00 0.00 H new ATOM 448 N GLY A 28 -9.028 3.660 11.254 1.00 0.00 N ATOM 449 CA GLY A 28 -9.023 4.962 11.926 1.00 0.00 C ATOM 450 C GLY A 28 -10.412 5.540 12.223 1.00 0.00 C ATOM 451 O GLY A 28 -10.586 6.173 13.268 1.00 0.00 O ATOM 0 H GLY A 28 -8.528 3.671 10.365 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.476 4.868 12.864 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.475 5.672 11.307 1.00 0.00 H new ATOM 455 N LYS A 29 -11.424 5.297 11.372 1.00 0.00 N ATOM 456 CA LYS A 29 -12.823 5.679 11.667 1.00 0.00 C ATOM 457 C LYS A 29 -13.413 4.840 12.804 1.00 0.00 C ATOM 458 O LYS A 29 -14.180 5.358 13.617 1.00 0.00 O ATOM 459 CB LYS A 29 -13.720 5.544 10.419 1.00 0.00 C ATOM 460 CG LYS A 29 -13.230 6.291 9.167 1.00 0.00 C ATOM 461 CD LYS A 29 -13.016 7.805 9.347 1.00 0.00 C ATOM 462 CE LYS A 29 -14.276 8.573 9.775 1.00 0.00 C ATOM 463 NZ LYS A 29 -15.323 8.575 8.720 1.00 0.00 N ATOM 0 H LYS A 29 -11.302 4.836 10.470 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.798 6.724 11.978 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.816 4.486 10.175 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.717 5.905 10.669 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.291 5.844 8.842 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.952 6.135 8.365 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.237 7.964 10.092 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.651 8.223 8.409 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.680 8.126 10.683 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.007 9.601 10.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.153 9.105 9.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.949 9.025 7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.601 7.596 8.505 1.00 0.00 H new ATOM 477 N ARG A 30 -13.048 3.553 12.878 1.00 0.00 N ATOM 478 CA ARG A 30 -13.599 2.596 13.861 1.00 0.00 C ATOM 479 C ARG A 30 -12.890 2.640 15.215 1.00 0.00 C ATOM 480 O ARG A 30 -13.531 2.446 16.244 1.00 0.00 O ATOM 481 CB ARG A 30 -13.589 1.160 13.312 1.00 0.00 C ATOM 482 CG ARG A 30 -14.207 0.978 11.916 1.00 0.00 C ATOM 483 CD ARG A 30 -15.554 1.672 11.647 1.00 0.00 C ATOM 484 NE ARG A 30 -16.596 1.389 12.653 1.00 0.00 N ATOM 485 CZ ARG A 30 -17.266 0.270 12.852 1.00 0.00 C ATOM 486 NH1 ARG A 30 -17.029 -0.830 12.197 1.00 0.00 N ATOM 487 NH2 ARG A 30 -18.218 0.259 13.738 1.00 0.00 N ATOM 0 H ARG A 30 -12.356 3.138 12.254 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.629 2.911 14.028 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.558 0.809 13.282 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -14.123 0.519 14.013 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.489 1.338 11.179 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.336 -0.090 11.740 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.392 2.749 11.603 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.919 1.364 10.667 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.829 2.161 13.277 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.294 -0.854 11.490 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.578 -1.667 12.391 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -18.435 1.106 14.264 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.748 -0.596 13.907 1.00 0.00 H new ATOM 501 N TYR A 31 -11.600 2.964 15.237 1.00 0.00 N ATOM 502 CA TYR A 31 -10.807 3.142 16.459 1.00 0.00 C ATOM 503 C TYR A 31 -11.387 4.226 17.383 1.00 0.00 C ATOM 504 O TYR A 31 -11.334 4.104 18.608 1.00 0.00 O ATOM 505 CB TYR A 31 -9.358 3.466 16.063 1.00 0.00 C ATOM 506 CG TYR A 31 -8.412 3.614 17.239 1.00 0.00 C ATOM 507 CD1 TYR A 31 -7.905 2.466 17.880 1.00 0.00 C ATOM 508 CD2 TYR A 31 -8.051 4.895 17.703 1.00 0.00 C ATOM 509 CE1 TYR A 31 -7.038 2.594 18.983 1.00 0.00 C ATOM 510 CE2 TYR A 31 -7.186 5.028 18.807 1.00 0.00 C ATOM 511 CZ TYR A 31 -6.678 3.878 19.451 1.00 0.00 C ATOM 512 OH TYR A 31 -5.843 4.012 20.516 1.00 0.00 O ATOM 0 H TYR A 31 -11.059 3.115 14.385 1.00 0.00 H new ATOM 0 HA TYR A 31 -10.837 2.214 17.031 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.987 2.677 15.409 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.349 4.390 15.485 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.182 1.485 17.524 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.438 5.776 17.212 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.649 1.712 19.470 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.911 6.010 19.161 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.701 4.964 20.702 1.00 0.00 H new ATOM 522 N LYS A 32 -12.008 5.257 16.794 1.00 0.00 N ATOM 523 CA LYS A 32 -12.708 6.340 17.505 1.00 0.00 C ATOM 524 C LYS A 32 -13.932 5.804 18.229 1.00 0.00 C ATOM 525 O LYS A 32 -14.079 5.937 19.441 1.00 0.00 O ATOM 526 CB LYS A 32 -13.126 7.416 16.501 1.00 0.00 C ATOM 527 CG LYS A 32 -11.880 8.088 15.932 1.00 0.00 C ATOM 528 CD LYS A 32 -12.267 8.950 14.741 1.00 0.00 C ATOM 529 CE LYS A 32 -10.963 9.570 14.243 1.00 0.00 C ATOM 530 NZ LYS A 32 -11.182 10.507 13.112 1.00 0.00 N ATOM 0 H LYS A 32 -12.039 5.365 15.780 1.00 0.00 H new ATOM 0 HA LYS A 32 -12.034 6.770 18.246 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -13.712 6.971 15.697 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -13.762 8.156 16.987 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.402 8.700 16.697 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.154 7.334 15.628 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.740 8.352 13.962 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.982 9.720 15.030 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.479 10.100 15.063 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.283 8.778 13.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.270 10.903 12.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.620 9.997 12.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.810 11.278 13.417 1.00 0.00 H new ATOM 544 N GLN A 33 -14.773 5.131 17.455 1.00 0.00 N ATOM 545 CA GLN A 33 -15.991 4.454 17.928 1.00 0.00 C ATOM 546 C GLN A 33 -15.723 3.460 19.068 1.00 0.00 C ATOM 547 O GLN A 33 -16.396 3.504 20.098 1.00 0.00 O ATOM 548 CB GLN A 33 -16.677 3.732 16.775 1.00 0.00 C ATOM 549 CG GLN A 33 -17.227 4.738 15.762 1.00 0.00 C ATOM 550 CD GLN A 33 -18.371 4.129 14.976 1.00 0.00 C ATOM 551 OE1 GLN A 33 -18.236 3.115 14.301 1.00 0.00 O ATOM 552 NE2 GLN A 33 -19.554 4.689 15.084 1.00 0.00 N ATOM 0 H GLN A 33 -14.630 5.033 16.450 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.642 5.233 18.324 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.969 3.064 16.285 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -17.488 3.112 17.158 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -17.570 5.634 16.280 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -16.434 5.047 15.081 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -19.669 5.533 15.645 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -20.357 4.280 14.607 1.00 0.00 H new ATOM 561 N ARG A 34 -14.697 2.610 18.919 1.00 0.00 N ATOM 562 CA ARG A 34 -14.235 1.629 19.924 1.00 0.00 C ATOM 563 C ARG A 34 -13.753 2.241 21.248 1.00 0.00 C ATOM 564 O ARG A 34 -13.622 1.519 22.238 1.00 0.00 O ATOM 565 CB ARG A 34 -13.136 0.753 19.293 1.00 0.00 C ATOM 566 CG ARG A 34 -13.663 -0.195 18.199 1.00 0.00 C ATOM 567 CD ARG A 34 -14.449 -1.398 18.743 1.00 0.00 C ATOM 568 NE ARG A 34 -13.596 -2.314 19.528 1.00 0.00 N ATOM 569 CZ ARG A 34 -14.000 -3.341 20.255 1.00 0.00 C ATOM 570 NH1 ARG A 34 -15.258 -3.671 20.355 1.00 0.00 N ATOM 571 NH2 ARG A 34 -13.136 -4.069 20.901 1.00 0.00 N ATOM 0 H ARG A 34 -14.142 2.582 18.064 1.00 0.00 H new ATOM 0 HA ARG A 34 -15.103 1.030 20.200 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -12.368 1.398 18.866 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.658 0.163 20.075 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -14.304 0.369 17.521 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.821 -0.560 17.611 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -15.268 -1.042 19.368 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -14.896 -1.943 17.912 1.00 0.00 H new ATOM 0 HE ARG A 34 -12.592 -2.135 19.507 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -15.968 -3.129 19.862 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -15.532 -4.471 20.926 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.142 -3.848 20.848 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.453 -4.861 21.461 1.00 0.00 H new ATOM 585 N VAL A 35 -13.546 3.557 21.285 1.00 0.00 N ATOM 586 CA VAL A 35 -13.181 4.332 22.491 1.00 0.00 C ATOM 587 C VAL A 35 -14.368 5.158 23.003 1.00 0.00 C ATOM 588 O VAL A 35 -14.619 5.179 24.209 1.00 0.00 O ATOM 589 CB VAL A 35 -11.934 5.200 22.227 1.00 0.00 C ATOM 590 CG1 VAL A 35 -11.598 6.142 23.392 1.00 0.00 C ATOM 591 CG2 VAL A 35 -10.700 4.315 21.991 1.00 0.00 C ATOM 0 H VAL A 35 -13.628 4.141 20.453 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.923 3.630 23.284 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.176 5.796 21.347 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.711 6.725 23.144 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -12.437 6.815 23.569 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.407 5.556 24.291 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -9.830 4.945 21.806 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.521 3.698 22.872 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -10.873 3.673 21.127 1.00 0.00 H new ATOM 601 N LYS A 36 -15.176 5.748 22.111 1.00 0.00 N ATOM 602 CA LYS A 36 -16.458 6.407 22.447 1.00 0.00 C ATOM 603 C LYS A 36 -17.477 5.464 23.098 1.00 0.00 C ATOM 604 O LYS A 36 -18.270 5.889 23.940 1.00 0.00 O ATOM 605 CB LYS A 36 -17.044 7.075 21.189 1.00 0.00 C ATOM 606 CG LYS A 36 -16.217 8.295 20.752 1.00 0.00 C ATOM 607 CD LYS A 36 -16.753 8.888 19.443 1.00 0.00 C ATOM 608 CE LYS A 36 -15.911 10.104 19.040 1.00 0.00 C ATOM 609 NZ LYS A 36 -16.428 10.740 17.800 1.00 0.00 N ATOM 0 H LYS A 36 -14.958 5.784 21.115 1.00 0.00 H new ATOM 0 HA LYS A 36 -16.241 7.167 23.198 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -17.080 6.350 20.376 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -18.071 7.384 21.386 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.241 9.053 21.535 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.175 8.004 20.622 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -16.724 8.137 18.654 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -17.796 9.181 19.566 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -15.911 10.833 19.851 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.876 9.797 18.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.835 11.559 17.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -16.404 10.052 17.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -17.407 11.055 17.954 1.00 0.00 H new ATOM 623 N ASN A 37 -17.390 4.175 22.780 1.00 0.00 N ATOM 624 CA ASN A 37 -18.133 3.068 23.402 1.00 0.00 C ATOM 625 C ASN A 37 -17.793 2.829 24.895 1.00 0.00 C ATOM 626 O ASN A 37 -18.504 2.092 25.584 1.00 0.00 O ATOM 627 CB ASN A 37 -17.881 1.810 22.547 1.00 0.00 C ATOM 628 CG ASN A 37 -18.751 0.624 22.937 1.00 0.00 C ATOM 629 OD1 ASN A 37 -19.966 0.720 23.057 1.00 0.00 O ATOM 630 ND2 ASN A 37 -18.166 -0.540 23.120 1.00 0.00 N ATOM 0 H ASN A 37 -16.766 3.851 22.041 1.00 0.00 H new ATOM 0 HA ASN A 37 -19.192 3.328 23.419 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -18.059 2.051 21.499 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -16.833 1.525 22.635 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -18.724 -1.359 23.361 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -17.154 -0.624 23.021 1.00 0.00 H new ATOM 637 N LYS A 38 -16.726 3.460 25.405 1.00 0.00 N ATOM 638 CA LYS A 38 -16.188 3.327 26.775 1.00 0.00 C ATOM 639 C LYS A 38 -16.013 4.682 27.491 1.00 0.00 C ATOM 640 O LYS A 38 -15.478 4.742 28.598 1.00 0.00 O ATOM 641 CB LYS A 38 -14.853 2.551 26.716 1.00 0.00 C ATOM 642 CG LYS A 38 -14.940 1.119 26.156 1.00 0.00 C ATOM 643 CD LYS A 38 -15.778 0.181 27.037 1.00 0.00 C ATOM 644 CE LYS A 38 -15.737 -1.245 26.478 1.00 0.00 C ATOM 645 NZ LYS A 38 -16.524 -2.182 27.319 1.00 0.00 N ATOM 0 H LYS A 38 -16.181 4.115 24.844 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.915 2.774 27.369 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.150 3.118 26.106 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.436 2.504 27.722 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -15.372 1.151 25.156 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -13.934 0.712 26.056 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -15.396 0.191 28.058 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -16.809 0.534 27.079 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -16.130 -1.250 25.461 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.703 -1.585 26.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.475 -3.138 26.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.133 -2.195 28.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -17.516 -1.870 27.352 1.00 0.00 H new HETATM 659 N NH2 A 39 -16.462 5.782 26.902 1.00 0.00 N TER 662 NH2 A 39