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 1 HIS : no HD1:sc=-0.00226 X(o=-0.0023,f=-0.27) USER MOD Set 1.2: A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 1 HIS N :NH3+ 139:sc= 0.0706 (180deg=0.00596) USER MOD Single : A 7 THR OG1 : rot -31:sc= 0.166 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 166:sc= 0.31 USER MOD Single : A 11 SER OG : rot 83:sc= 1.24 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= 0.379 X(o=0.38,f=-0.024) USER MOD Single : A 17 MET CE :methyl 171:sc=-0.00153 (180deg=-0.129) 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= 1.14 K(o=1.1,f=-8!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc=-0.00836 X(o=-0.0084,f=-0.0084) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 23.487 -3.227 -5.725 1.00 0.00 N ATOM 2 CA HIS A 1 22.103 -2.745 -5.486 1.00 0.00 C ATOM 3 C HIS A 1 21.702 -1.671 -6.503 1.00 0.00 C ATOM 4 O HIS A 1 22.546 -1.159 -7.241 1.00 0.00 O ATOM 5 CB HIS A 1 21.931 -2.238 -4.042 1.00 0.00 C ATOM 6 CG HIS A 1 22.749 -1.007 -3.717 1.00 0.00 C ATOM 7 ND1 HIS A 1 24.144 -0.920 -3.782 1.00 0.00 N ATOM 8 CD2 HIS A 1 22.251 0.203 -3.335 1.00 0.00 C ATOM 9 CE1 HIS A 1 24.453 0.342 -3.432 1.00 0.00 C ATOM 10 NE2 HIS A 1 23.335 1.038 -3.159 1.00 0.00 N ATOM 0 H1 HIS A 1 23.975 -3.346 -4.814 1.00 0.00 H new ATOM 0 H2 HIS A 1 23.456 -4.139 -6.223 1.00 0.00 H new ATOM 0 H3 HIS A 1 24.001 -2.533 -6.305 1.00 0.00 H new ATOM 0 HA HIS A 1 21.432 -3.593 -5.622 1.00 0.00 H new ATOM 0 HB2 HIS A 1 20.878 -2.017 -3.869 1.00 0.00 H new ATOM 0 HB3 HIS A 1 22.207 -3.036 -3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 1 21.211 0.458 -3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 1 25.456 0.739 -3.378 1.00 0.00 H new ATOM 0 HE2 HIS A 1 23.295 2.016 -2.871 1.00 0.00 H new ATOM 20 N SER A 2 20.409 -1.323 -6.547 1.00 0.00 N ATOM 21 CA SER A 2 19.819 -0.250 -7.381 1.00 0.00 C ATOM 22 C SER A 2 20.105 -0.336 -8.896 1.00 0.00 C ATOM 23 O SER A 2 20.102 0.683 -9.591 1.00 0.00 O ATOM 24 CB SER A 2 20.168 1.129 -6.799 1.00 0.00 C ATOM 25 OG SER A 2 19.725 1.229 -5.453 1.00 0.00 O ATOM 0 H SER A 2 19.708 -1.799 -5.979 1.00 0.00 H new ATOM 0 HA SER A 2 18.741 -0.406 -7.328 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.245 1.288 -6.846 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.704 1.911 -7.400 1.00 0.00 H new ATOM 0 HG SER A 2 19.957 2.112 -5.097 1.00 0.00 H new ATOM 31 N ASP A 3 20.344 -1.540 -9.432 1.00 0.00 N ATOM 32 CA ASP A 3 20.583 -1.772 -10.870 1.00 0.00 C ATOM 33 C ASP A 3 19.365 -1.398 -11.742 1.00 0.00 C ATOM 34 O ASP A 3 19.506 -0.754 -12.785 1.00 0.00 O ATOM 35 CB ASP A 3 20.956 -3.246 -11.070 1.00 0.00 C ATOM 36 CG ASP A 3 21.315 -3.552 -12.534 1.00 0.00 C ATOM 37 OD1 ASP A 3 22.429 -3.180 -12.975 1.00 0.00 O ATOM 38 OD2 ASP A 3 20.488 -4.179 -13.241 1.00 0.00 O ATOM 0 H ASP A 3 20.378 -2.394 -8.875 1.00 0.00 H new ATOM 0 HA ASP A 3 21.399 -1.124 -11.192 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.801 -3.497 -10.429 1.00 0.00 H new ATOM 0 HB3 ASP A 3 20.123 -3.877 -10.761 1.00 0.00 H new ATOM 43 N GLY A 4 18.165 -1.766 -11.281 1.00 0.00 N ATOM 44 CA GLY A 4 16.874 -1.337 -11.834 1.00 0.00 C ATOM 45 C GLY A 4 15.719 -2.230 -11.396 1.00 0.00 C ATOM 46 O GLY A 4 14.731 -1.760 -10.833 1.00 0.00 O ATOM 0 H GLY A 4 18.061 -2.394 -10.484 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.673 -0.312 -11.523 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.933 -1.334 -12.922 1.00 0.00 H new ATOM 50 N ILE A 5 15.898 -3.545 -11.533 1.00 0.00 N ATOM 51 CA ILE A 5 15.015 -4.585 -11.002 1.00 0.00 C ATOM 52 C ILE A 5 14.823 -4.447 -9.487 1.00 0.00 C ATOM 53 O ILE A 5 13.733 -4.652 -8.954 1.00 0.00 O ATOM 54 CB ILE A 5 15.619 -5.940 -11.396 1.00 0.00 C ATOM 55 CG1 ILE A 5 15.448 -6.196 -12.906 1.00 0.00 C ATOM 56 CG2 ILE A 5 15.098 -7.100 -10.544 1.00 0.00 C ATOM 57 CD1 ILE A 5 14.028 -6.546 -13.367 1.00 0.00 C ATOM 0 H ILE A 5 16.696 -3.931 -12.038 1.00 0.00 H new ATOM 0 HA ILE A 5 14.015 -4.490 -11.425 1.00 0.00 H new ATOM 0 HB ILE A 5 16.687 -5.888 -11.185 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.776 -5.307 -13.445 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.114 -7.009 -13.195 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.563 -8.030 -10.872 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.343 -6.921 -9.497 1.00 0.00 H new ATOM 0 HG23 ILE A 5 14.016 -7.176 -10.655 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.024 -6.705 -14.445 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.696 -7.455 -12.865 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.353 -5.727 -13.119 1.00 0.00 H new ATOM 69 N PHE A 6 15.891 -4.022 -8.816 1.00 0.00 N ATOM 70 CA PHE A 6 15.969 -3.783 -7.370 1.00 0.00 C ATOM 71 C PHE A 6 14.966 -2.726 -6.873 1.00 0.00 C ATOM 72 O PHE A 6 14.529 -2.769 -5.722 1.00 0.00 O ATOM 73 CB PHE A 6 17.410 -3.352 -7.060 1.00 0.00 C ATOM 74 CG PHE A 6 17.755 -3.234 -5.587 1.00 0.00 C ATOM 75 CD1 PHE A 6 18.249 -4.353 -4.888 1.00 0.00 C ATOM 76 CD2 PHE A 6 17.608 -2.003 -4.917 1.00 0.00 C ATOM 77 CE1 PHE A 6 18.588 -4.242 -3.526 1.00 0.00 C ATOM 78 CE2 PHE A 6 17.947 -1.894 -3.557 1.00 0.00 C ATOM 79 CZ PHE A 6 18.434 -3.014 -2.860 1.00 0.00 C ATOM 0 H PHE A 6 16.773 -3.824 -9.288 1.00 0.00 H new ATOM 0 HA PHE A 6 15.702 -4.700 -6.845 1.00 0.00 H new ATOM 0 HB2 PHE A 6 18.091 -4.069 -7.518 1.00 0.00 H new ATOM 0 HB3 PHE A 6 17.593 -2.389 -7.536 1.00 0.00 H new ATOM 0 HD1 PHE A 6 18.368 -5.298 -5.398 1.00 0.00 H new ATOM 0 HD2 PHE A 6 17.234 -1.141 -5.450 1.00 0.00 H new ATOM 0 HE1 PHE A 6 18.967 -5.101 -2.993 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.833 -0.949 -3.047 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.689 -2.931 -1.814 1.00 0.00 H new ATOM 89 N THR A 7 14.565 -1.809 -7.761 1.00 0.00 N ATOM 90 CA THR A 7 13.584 -0.739 -7.475 1.00 0.00 C ATOM 91 C THR A 7 12.271 -0.883 -8.242 1.00 0.00 C ATOM 92 O THR A 7 11.283 -0.225 -7.912 1.00 0.00 O ATOM 93 CB THR A 7 14.215 0.660 -7.600 1.00 0.00 C ATOM 94 OG1 THR A 7 13.353 1.648 -7.074 1.00 0.00 O ATOM 95 CG2 THR A 7 14.579 1.060 -9.030 1.00 0.00 C ATOM 0 H THR A 7 14.916 -1.784 -8.718 1.00 0.00 H new ATOM 0 HA THR A 7 13.297 -0.861 -6.431 1.00 0.00 H new ATOM 0 HB THR A 7 15.141 0.598 -7.029 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.422 1.374 -7.207 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.017 2.058 -9.028 1.00 0.00 H new ATOM 0 HG22 THR A 7 15.299 0.348 -9.435 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.681 1.059 -9.648 1.00 0.00 H new ATOM 103 N ASP A 8 12.210 -1.790 -9.212 1.00 0.00 N ATOM 104 CA ASP A 8 10.964 -2.189 -9.869 1.00 0.00 C ATOM 105 C ASP A 8 10.195 -3.207 -9.034 1.00 0.00 C ATOM 106 O ASP A 8 8.985 -3.084 -8.861 1.00 0.00 O ATOM 107 CB ASP A 8 11.272 -2.743 -11.257 1.00 0.00 C ATOM 108 CG ASP A 8 9.990 -3.074 -12.038 1.00 0.00 C ATOM 109 OD1 ASP A 8 9.322 -2.132 -12.527 1.00 0.00 O ATOM 110 OD2 ASP A 8 9.655 -4.275 -12.175 1.00 0.00 O ATOM 0 H ASP A 8 13.032 -2.276 -9.570 1.00 0.00 H new ATOM 0 HA ASP A 8 10.328 -1.310 -9.970 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.860 -2.016 -11.816 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.882 -3.641 -11.162 1.00 0.00 H new ATOM 115 N SER A 9 10.912 -4.140 -8.416 1.00 0.00 N ATOM 116 CA SER A 9 10.357 -5.053 -7.414 1.00 0.00 C ATOM 117 C SER A 9 9.840 -4.297 -6.181 1.00 0.00 C ATOM 118 O SER A 9 8.841 -4.686 -5.572 1.00 0.00 O ATOM 119 CB SER A 9 11.433 -6.069 -7.006 1.00 0.00 C ATOM 120 OG SER A 9 10.850 -7.180 -6.345 1.00 0.00 O ATOM 0 H SER A 9 11.905 -4.288 -8.596 1.00 0.00 H new ATOM 0 HA SER A 9 9.506 -5.572 -7.854 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.973 -6.408 -7.890 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.161 -5.591 -6.351 1.00 0.00 H new ATOM 0 HG SER A 9 11.552 -7.817 -6.094 1.00 0.00 H new ATOM 126 N TYR A 10 10.470 -3.161 -5.853 1.00 0.00 N ATOM 127 CA TYR A 10 9.965 -2.228 -4.843 1.00 0.00 C ATOM 128 C TYR A 10 8.719 -1.479 -5.329 1.00 0.00 C ATOM 129 O TYR A 10 7.726 -1.403 -4.609 1.00 0.00 O ATOM 130 CB TYR A 10 11.067 -1.234 -4.460 1.00 0.00 C ATOM 131 CG TYR A 10 10.719 -0.357 -3.271 1.00 0.00 C ATOM 132 CD1 TYR A 10 10.399 -0.944 -2.030 1.00 0.00 C ATOM 133 CD2 TYR A 10 10.693 1.045 -3.410 1.00 0.00 C ATOM 134 CE1 TYR A 10 10.026 -0.136 -0.937 1.00 0.00 C ATOM 135 CE2 TYR A 10 10.338 1.857 -2.316 1.00 0.00 C ATOM 136 CZ TYR A 10 9.987 1.267 -1.082 1.00 0.00 C ATOM 137 OH TYR A 10 9.597 2.052 -0.042 1.00 0.00 O ATOM 0 H TYR A 10 11.346 -2.865 -6.283 1.00 0.00 H new ATOM 0 HA TYR A 10 9.674 -2.807 -3.967 1.00 0.00 H new ATOM 0 HB2 TYR A 10 11.979 -1.787 -4.236 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.282 -0.597 -5.318 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.440 -2.017 -1.916 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.946 1.497 -4.357 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.771 -0.590 0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.334 2.932 -2.421 1.00 0.00 H new ATOM 0 HH TYR A 10 9.840 2.983 -0.226 1.00 0.00 H new ATOM 147 N SER A 11 8.721 -0.984 -6.572 1.00 0.00 N ATOM 148 CA SER A 11 7.575 -0.295 -7.180 1.00 0.00 C ATOM 149 C SER A 11 6.327 -1.188 -7.297 1.00 0.00 C ATOM 150 O SER A 11 5.204 -0.718 -7.104 1.00 0.00 O ATOM 151 CB SER A 11 7.980 0.226 -8.558 1.00 0.00 C ATOM 152 OG SER A 11 9.024 1.184 -8.466 1.00 0.00 O ATOM 0 H SER A 11 9.528 -1.051 -7.192 1.00 0.00 H new ATOM 0 HA SER A 11 7.302 0.530 -6.523 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.303 -0.607 -9.182 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.115 0.674 -9.047 1.00 0.00 H new ATOM 0 HG SER A 11 9.887 0.723 -8.408 1.00 0.00 H new ATOM 158 N ARG A 12 6.515 -2.493 -7.536 1.00 0.00 N ATOM 159 CA ARG A 12 5.481 -3.545 -7.477 1.00 0.00 C ATOM 160 C ARG A 12 4.866 -3.721 -6.082 1.00 0.00 C ATOM 161 O ARG A 12 3.703 -4.111 -5.970 1.00 0.00 O ATOM 162 CB ARG A 12 6.104 -4.867 -7.965 1.00 0.00 C ATOM 163 CG ARG A 12 6.343 -4.921 -9.479 1.00 0.00 C ATOM 164 CD ARG A 12 5.043 -5.112 -10.257 1.00 0.00 C ATOM 165 NE ARG A 12 5.304 -5.215 -11.707 1.00 0.00 N ATOM 166 CZ ARG A 12 4.411 -5.420 -12.658 1.00 0.00 C ATOM 167 NH1 ARG A 12 3.141 -5.560 -12.402 1.00 0.00 N ATOM 168 NH2 ARG A 12 4.785 -5.489 -13.904 1.00 0.00 N ATOM 0 H ARG A 12 7.431 -2.865 -7.787 1.00 0.00 H new ATOM 0 HA ARG A 12 4.657 -3.241 -8.123 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.053 -5.021 -7.452 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.450 -5.692 -7.681 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.827 -4.000 -9.803 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.027 -5.738 -9.709 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.537 -6.013 -9.910 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.373 -4.275 -10.063 1.00 0.00 H new ATOM 0 HE ARG A 12 6.275 -5.118 -12.005 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.806 -5.513 -11.440 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.481 -5.717 -13.164 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.770 -5.385 -14.147 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.093 -5.647 -14.636 1.00 0.00 H new ATOM 182 N TYR A 13 5.623 -3.424 -5.027 1.00 0.00 N ATOM 183 CA TYR A 13 5.151 -3.413 -3.637 1.00 0.00 C ATOM 184 C TYR A 13 4.540 -2.070 -3.197 1.00 0.00 C ATOM 185 O TYR A 13 3.607 -2.069 -2.395 1.00 0.00 O ATOM 186 CB TYR A 13 6.307 -3.833 -2.716 1.00 0.00 C ATOM 187 CG TYR A 13 5.889 -4.142 -1.290 1.00 0.00 C ATOM 188 CD1 TYR A 13 5.055 -5.247 -1.027 1.00 0.00 C ATOM 189 CD2 TYR A 13 6.332 -3.331 -0.228 1.00 0.00 C ATOM 190 CE1 TYR A 13 4.646 -5.530 0.291 1.00 0.00 C ATOM 191 CE2 TYR A 13 5.931 -3.613 1.092 1.00 0.00 C ATOM 192 CZ TYR A 13 5.082 -4.710 1.354 1.00 0.00 C ATOM 193 OH TYR A 13 4.693 -4.973 2.630 1.00 0.00 O ATOM 0 H TYR A 13 6.609 -3.177 -5.114 1.00 0.00 H new ATOM 0 HA TYR A 13 4.332 -4.128 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.792 -4.713 -3.139 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.051 -3.036 -2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.728 -5.879 -1.839 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.981 -2.491 -0.426 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.000 -6.373 0.488 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.273 -2.989 1.905 1.00 0.00 H new ATOM 0 HH TYR A 13 5.086 -4.310 3.235 1.00 0.00 H new ATOM 203 N ARG A 14 4.968 -0.925 -3.754 1.00 0.00 N ATOM 204 CA ARG A 14 4.382 0.409 -3.461 1.00 0.00 C ATOM 205 C ARG A 14 2.859 0.464 -3.629 1.00 0.00 C ATOM 206 O ARG A 14 2.181 1.139 -2.852 1.00 0.00 O ATOM 207 CB ARG A 14 5.015 1.507 -4.340 1.00 0.00 C ATOM 208 CG ARG A 14 6.485 1.848 -4.047 1.00 0.00 C ATOM 209 CD ARG A 14 6.793 2.224 -2.594 1.00 0.00 C ATOM 210 NE ARG A 14 5.957 3.337 -2.100 1.00 0.00 N ATOM 211 CZ ARG A 14 6.188 4.089 -1.039 1.00 0.00 C ATOM 212 NH1 ARG A 14 7.227 3.925 -0.271 1.00 0.00 N ATOM 213 NH2 ARG A 14 5.361 5.046 -0.726 1.00 0.00 N ATOM 0 H ARG A 14 5.735 -0.891 -4.426 1.00 0.00 H new ATOM 0 HA ARG A 14 4.608 0.589 -2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.936 1.199 -5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.424 2.416 -4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.101 0.992 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.784 2.676 -4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.641 1.352 -1.958 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.844 2.500 -2.510 1.00 0.00 H new ATOM 0 HE ARG A 14 5.113 3.547 -2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.904 3.191 -0.479 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.364 4.531 0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.535 5.214 -1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.540 5.627 0.093 1.00 0.00 H new ATOM 227 N LYS A 15 2.310 -0.269 -4.603 1.00 0.00 N ATOM 228 CA LYS A 15 0.857 -0.359 -4.849 1.00 0.00 C ATOM 229 C LYS A 15 0.130 -1.107 -3.730 1.00 0.00 C ATOM 230 O LYS A 15 -0.960 -0.719 -3.315 1.00 0.00 O ATOM 231 CB LYS A 15 0.588 -1.037 -6.209 1.00 0.00 C ATOM 232 CG LYS A 15 1.351 -0.441 -7.408 1.00 0.00 C ATOM 233 CD LYS A 15 1.121 1.064 -7.605 1.00 0.00 C ATOM 234 CE LYS A 15 1.892 1.544 -8.840 1.00 0.00 C ATOM 235 NZ LYS A 15 1.709 3.001 -9.065 1.00 0.00 N ATOM 0 H LYS A 15 2.864 -0.825 -5.254 1.00 0.00 H new ATOM 0 HA LYS A 15 0.465 0.658 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.844 -2.093 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.481 -0.983 -6.417 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.418 -0.621 -7.273 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.051 -0.966 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.057 1.267 -7.726 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.451 1.611 -6.722 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.952 1.325 -8.716 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.553 0.994 -9.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.244 3.292 -9.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.699 3.206 -9.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.055 3.526 -8.237 1.00 0.00 H new ATOM 249 N GLN A 16 0.771 -2.149 -3.204 1.00 0.00 N ATOM 250 CA GLN A 16 0.307 -2.956 -2.074 1.00 0.00 C ATOM 251 C GLN A 16 0.375 -2.154 -0.763 1.00 0.00 C ATOM 252 O GLN A 16 -0.544 -2.225 0.052 1.00 0.00 O ATOM 253 CB GLN A 16 1.165 -4.236 -1.978 1.00 0.00 C ATOM 254 CG GLN A 16 1.304 -4.987 -3.318 1.00 0.00 C ATOM 255 CD GLN A 16 2.151 -6.251 -3.231 1.00 0.00 C ATOM 256 OE1 GLN A 16 2.048 -7.059 -2.316 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.014 -6.478 -4.197 1.00 0.00 N ATOM 0 H GLN A 16 1.668 -2.469 -3.569 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.735 -3.233 -2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.158 -3.972 -1.614 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.723 -4.905 -1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.310 -5.251 -3.680 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.744 -4.316 -4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.108 -5.812 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.589 -7.320 -4.179 1.00 0.00 H new ATOM 266 N MET A 17 1.412 -1.325 -0.582 1.00 0.00 N ATOM 267 CA MET A 17 1.563 -0.431 0.571 1.00 0.00 C ATOM 268 C MET A 17 0.458 0.624 0.632 1.00 0.00 C ATOM 269 O MET A 17 -0.148 0.839 1.681 1.00 0.00 O ATOM 270 CB MET A 17 2.920 0.281 0.492 1.00 0.00 C ATOM 271 CG MET A 17 4.103 -0.656 0.717 1.00 0.00 C ATOM 272 SD MET A 17 5.737 0.117 0.524 1.00 0.00 S ATOM 273 CE MET A 17 5.722 1.325 1.878 1.00 0.00 C ATOM 0 H MET A 17 2.183 -1.257 -1.246 1.00 0.00 H new ATOM 0 HA MET A 17 1.497 -1.044 1.470 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.019 0.753 -0.485 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.949 1.078 1.235 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.031 -1.074 1.721 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.026 -1.489 0.018 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.715 1.762 1.987 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.001 2.112 1.656 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.441 0.828 2.806 1.00 0.00 H new ATOM 283 N ALA A 18 0.173 1.251 -0.510 1.00 0.00 N ATOM 284 CA ALA A 18 -0.884 2.253 -0.667 1.00 0.00 C ATOM 285 C ALA A 18 -2.274 1.717 -0.270 1.00 0.00 C ATOM 286 O ALA A 18 -3.085 2.436 0.318 1.00 0.00 O ATOM 287 CB ALA A 18 -0.869 2.756 -2.115 1.00 0.00 C ATOM 0 H ALA A 18 0.684 1.072 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.684 3.080 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.651 3.503 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.101 3.202 -2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.046 1.921 -2.792 1.00 0.00 H new ATOM 293 N VAL A 19 -2.523 0.430 -0.535 1.00 0.00 N ATOM 294 CA VAL A 19 -3.714 -0.296 -0.073 1.00 0.00 C ATOM 295 C VAL A 19 -3.715 -0.456 1.452 1.00 0.00 C ATOM 296 O VAL A 19 -4.708 -0.093 2.082 1.00 0.00 O ATOM 297 CB VAL A 19 -3.828 -1.646 -0.810 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.867 -2.596 -0.212 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.192 -1.401 -2.278 1.00 0.00 C ATOM 0 H VAL A 19 -1.890 -0.149 -1.088 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.601 0.289 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.854 -2.124 -0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.886 -3.522 -0.786 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.606 -2.816 0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.851 -2.127 -0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.272 -2.356 -2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.146 -0.877 -2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.417 -0.796 -2.749 1.00 0.00 H new ATOM 309 N LYS A 20 -2.616 -0.910 2.080 1.00 0.00 N ATOM 310 CA LYS A 20 -2.554 -1.118 3.553 1.00 0.00 C ATOM 311 C LYS A 20 -2.853 0.174 4.304 1.00 0.00 C ATOM 312 O LYS A 20 -3.577 0.196 5.300 1.00 0.00 O ATOM 313 CB LYS A 20 -1.188 -1.634 4.043 1.00 0.00 C ATOM 314 CG LYS A 20 -0.553 -2.808 3.301 1.00 0.00 C ATOM 315 CD LYS A 20 -1.509 -3.845 2.735 1.00 0.00 C ATOM 316 CE LYS A 20 -2.085 -4.655 3.887 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.004 -5.723 3.415 1.00 0.00 N ATOM 0 H LYS A 20 -1.750 -1.143 1.594 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.309 -1.877 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.486 -0.801 4.011 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.296 -1.920 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.045 -2.411 2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.134 -3.311 3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.309 -3.358 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.987 -4.499 2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.271 -5.103 4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.620 -3.990 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.373 -6.250 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.795 -5.295 2.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.488 -6.373 2.789 1.00 0.00 H new ATOM 331 N LYS A 21 -2.298 1.255 3.761 1.00 0.00 N ATOM 332 CA LYS A 21 -2.465 2.636 4.242 1.00 0.00 C ATOM 333 C LYS A 21 -3.914 3.130 4.149 1.00 0.00 C ATOM 334 O LYS A 21 -4.356 3.860 5.034 1.00 0.00 O ATOM 335 CB LYS A 21 -1.506 3.553 3.469 1.00 0.00 C ATOM 336 CG LYS A 21 -0.045 3.302 3.882 1.00 0.00 C ATOM 337 CD LYS A 21 0.919 3.902 2.853 1.00 0.00 C ATOM 338 CE LYS A 21 2.391 3.634 3.201 1.00 0.00 C ATOM 339 NZ LYS A 21 2.831 4.381 4.410 1.00 0.00 N ATOM 0 H LYS A 21 -1.694 1.197 2.941 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.219 2.659 5.304 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.619 3.382 2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.766 4.595 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.142 3.741 4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.133 2.231 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.700 3.487 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.754 4.978 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.535 2.566 3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.019 3.914 2.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.830 4.168 4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.720 5.402 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.251 4.096 5.225 1.00 0.00 H new ATOM 353 N TYR A 22 -4.677 2.698 3.141 1.00 0.00 N ATOM 354 CA TYR A 22 -6.114 2.979 3.047 1.00 0.00 C ATOM 355 C TYR A 22 -6.945 2.139 4.029 1.00 0.00 C ATOM 356 O TYR A 22 -7.815 2.699 4.694 1.00 0.00 O ATOM 357 CB TYR A 22 -6.602 2.802 1.607 1.00 0.00 C ATOM 358 CG TYR A 22 -8.094 3.021 1.445 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.614 4.331 1.429 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.968 1.917 1.359 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.003 4.539 1.329 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.359 2.122 1.259 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.879 3.435 1.246 1.00 0.00 C ATOM 364 OH TYR A 22 -12.220 3.643 1.153 1.00 0.00 O ATOM 0 H TYR A 22 -4.316 2.143 2.365 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.260 4.020 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.068 3.500 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.351 1.797 1.267 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.946 5.177 1.494 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.571 0.913 1.370 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.399 5.544 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.027 1.276 1.192 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.682 2.780 1.103 1.00 0.00 H new ATOM 374 N LEU A 23 -6.661 0.841 4.213 1.00 0.00 N ATOM 375 CA LEU A 23 -7.276 0.051 5.290 1.00 0.00 C ATOM 376 C LEU A 23 -7.055 0.682 6.674 1.00 0.00 C ATOM 377 O LEU A 23 -7.997 0.813 7.457 1.00 0.00 O ATOM 378 CB LEU A 23 -6.801 -1.418 5.256 1.00 0.00 C ATOM 379 CG LEU A 23 -7.443 -2.348 4.203 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.945 -2.124 4.032 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.817 -2.199 2.822 1.00 0.00 C ATOM 0 H LEU A 23 -6.009 0.316 3.630 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.351 0.055 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.723 -1.420 5.095 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.977 -1.852 6.240 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.259 -3.346 4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.332 -2.810 3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.450 -2.306 4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.126 -1.097 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.309 -2.877 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.938 -1.172 2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.756 -2.441 2.876 1.00 0.00 H new ATOM 393 N ALA A 24 -5.844 1.159 6.948 1.00 0.00 N ATOM 394 CA ALA A 24 -5.526 1.909 8.165 1.00 0.00 C ATOM 395 C ALA A 24 -6.267 3.257 8.265 1.00 0.00 C ATOM 396 O ALA A 24 -6.651 3.671 9.361 1.00 0.00 O ATOM 397 CB ALA A 24 -4.008 2.101 8.237 1.00 0.00 C ATOM 0 H ALA A 24 -5.045 1.036 6.326 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.874 1.329 9.020 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.754 2.658 9.139 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.519 1.127 8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.669 2.654 7.361 1.00 0.00 H new ATOM 403 N ALA A 25 -6.518 3.926 7.138 1.00 0.00 N ATOM 404 CA ALA A 25 -7.312 5.152 7.096 1.00 0.00 C ATOM 405 C ALA A 25 -8.777 4.948 7.527 1.00 0.00 C ATOM 406 O ALA A 25 -9.330 5.823 8.197 1.00 0.00 O ATOM 407 CB ALA A 25 -7.215 5.776 5.695 1.00 0.00 C ATOM 0 H ALA A 25 -6.174 3.630 6.225 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.893 5.840 7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.807 6.691 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.174 6.009 5.472 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.595 5.071 4.956 1.00 0.00 H new ATOM 413 N VAL A 26 -9.400 3.801 7.209 1.00 0.00 N ATOM 414 CA VAL A 26 -10.795 3.514 7.630 1.00 0.00 C ATOM 415 C VAL A 26 -10.877 3.257 9.130 1.00 0.00 C ATOM 416 O VAL A 26 -11.777 3.757 9.805 1.00 0.00 O ATOM 417 CB VAL A 26 -11.510 2.387 6.842 1.00 0.00 C ATOM 418 CG1 VAL A 26 -10.901 2.171 5.459 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.571 0.996 7.496 1.00 0.00 C ATOM 0 H VAL A 26 -8.967 3.055 6.664 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.344 4.422 7.381 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.526 2.781 6.808 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.436 1.372 4.947 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.980 3.090 4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.851 1.896 5.563 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.098 0.307 6.836 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.559 0.630 7.669 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.099 1.064 8.447 1.00 0.00 H new ATOM 429 N LEU A 27 -9.896 2.528 9.665 1.00 0.00 N ATOM 430 CA LEU A 27 -9.726 2.311 11.098 1.00 0.00 C ATOM 431 C LEU A 27 -9.516 3.635 11.848 1.00 0.00 C ATOM 432 O LEU A 27 -10.091 3.845 12.916 1.00 0.00 O ATOM 433 CB LEU A 27 -8.542 1.352 11.271 1.00 0.00 C ATOM 434 CG LEU A 27 -8.780 -0.042 10.664 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.497 -0.852 10.773 1.00 0.00 C ATOM 436 CD2 LEU A 27 -9.927 -0.781 11.343 1.00 0.00 C ATOM 0 H LEU A 27 -9.184 2.064 9.101 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.626 1.874 11.531 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.658 1.793 10.810 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.326 1.244 12.334 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.061 0.086 9.619 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.654 -1.842 10.346 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.699 -0.345 10.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.217 -0.950 11.822 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.055 -1.759 10.879 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.702 -0.908 12.402 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.846 -0.205 11.235 1.00 0.00 H new ATOM 448 N GLY A 28 -8.781 4.565 11.238 1.00 0.00 N ATOM 449 CA GLY A 28 -8.639 5.955 11.683 1.00 0.00 C ATOM 450 C GLY A 28 -9.964 6.712 11.872 1.00 0.00 C ATOM 451 O GLY A 28 -10.074 7.510 12.808 1.00 0.00 O ATOM 0 H GLY A 28 -8.249 4.366 10.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.094 5.965 12.627 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.030 6.493 10.957 1.00 0.00 H new ATOM 455 N LYS A 29 -10.997 6.445 11.052 1.00 0.00 N ATOM 456 CA LYS A 29 -12.334 7.063 11.207 1.00 0.00 C ATOM 457 C LYS A 29 -13.057 6.583 12.469 1.00 0.00 C ATOM 458 O LYS A 29 -13.866 7.319 13.033 1.00 0.00 O ATOM 459 CB LYS A 29 -13.232 6.779 9.985 1.00 0.00 C ATOM 460 CG LYS A 29 -12.621 7.103 8.613 1.00 0.00 C ATOM 461 CD LYS A 29 -12.126 8.546 8.425 1.00 0.00 C ATOM 462 CE LYS A 29 -13.271 9.560 8.539 1.00 0.00 C ATOM 463 NZ LYS A 29 -12.808 10.936 8.224 1.00 0.00 N ATOM 0 H LYS A 29 -10.933 5.798 10.266 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.157 8.135 11.292 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.508 5.725 9.998 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.153 7.351 10.095 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.784 6.426 8.440 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.366 6.891 7.846 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.366 8.770 9.174 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.650 8.643 7.449 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.076 9.281 7.859 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.683 9.535 9.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.605 11.599 8.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.057 11.210 8.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.438 10.964 7.253 1.00 0.00 H new ATOM 477 N ARG A 30 -12.793 5.342 12.897 1.00 0.00 N ATOM 478 CA ARG A 30 -13.344 4.736 14.128 1.00 0.00 C ATOM 479 C ARG A 30 -12.538 5.054 15.386 1.00 0.00 C ATOM 480 O ARG A 30 -13.112 5.255 16.455 1.00 0.00 O ATOM 481 CB ARG A 30 -13.508 3.216 13.959 1.00 0.00 C ATOM 482 CG ARG A 30 -14.272 2.782 12.693 1.00 0.00 C ATOM 483 CD ARG A 30 -15.597 3.514 12.429 1.00 0.00 C ATOM 484 NE ARG A 30 -16.525 3.432 13.577 1.00 0.00 N ATOM 485 CZ ARG A 30 -17.107 4.437 14.206 1.00 0.00 C ATOM 486 NH1 ARG A 30 -16.947 5.683 13.866 1.00 0.00 N ATOM 487 NH2 ARG A 30 -17.882 4.224 15.228 1.00 0.00 N ATOM 0 H ARG A 30 -12.175 4.711 12.387 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.323 5.193 14.275 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.519 2.758 13.944 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -14.028 2.822 14.832 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.621 2.926 11.831 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.476 1.714 12.763 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.392 4.561 12.205 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -16.075 3.087 11.547 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.739 2.496 13.921 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.347 5.923 13.077 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.422 6.419 14.388 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -18.047 3.271 15.553 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.325 5.009 15.705 1.00 0.00 H new ATOM 501 N TYR A 31 -11.216 5.145 15.255 1.00 0.00 N ATOM 502 CA TYR A 31 -10.279 5.385 16.356 1.00 0.00 C ATOM 503 C TYR A 31 -10.565 6.687 17.118 1.00 0.00 C ATOM 504 O TYR A 31 -10.363 6.755 18.332 1.00 0.00 O ATOM 505 CB TYR A 31 -8.848 5.373 15.801 1.00 0.00 C ATOM 506 CG TYR A 31 -7.773 5.516 16.863 1.00 0.00 C ATOM 507 CD1 TYR A 31 -7.434 4.413 17.672 1.00 0.00 C ATOM 508 CD2 TYR A 31 -7.127 6.755 17.057 1.00 0.00 C ATOM 509 CE1 TYR A 31 -6.454 4.545 18.674 1.00 0.00 C ATOM 510 CE2 TYR A 31 -6.145 6.889 18.058 1.00 0.00 C ATOM 511 CZ TYR A 31 -5.807 5.786 18.871 1.00 0.00 C ATOM 512 OH TYR A 31 -4.859 5.921 19.836 1.00 0.00 O ATOM 0 H TYR A 31 -10.751 5.051 14.352 1.00 0.00 H new ATOM 0 HA TYR A 31 -10.405 4.585 17.085 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.687 4.441 15.259 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.742 6.183 15.080 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.927 3.464 17.523 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.385 7.601 16.438 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.197 3.698 19.292 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.650 7.838 18.204 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.517 6.839 19.833 1.00 0.00 H new ATOM 522 N LYS A 32 -11.106 7.703 16.434 1.00 0.00 N ATOM 523 CA LYS A 32 -11.461 9.000 17.044 1.00 0.00 C ATOM 524 C LYS A 32 -12.530 8.871 18.128 1.00 0.00 C ATOM 525 O LYS A 32 -12.427 9.427 19.219 1.00 0.00 O ATOM 526 CB LYS A 32 -11.762 10.041 15.968 1.00 0.00 C ATOM 527 CG LYS A 32 -13.107 9.789 15.321 1.00 0.00 C ATOM 528 CD LYS A 32 -13.371 10.612 14.053 1.00 0.00 C ATOM 529 CE LYS A 32 -13.398 12.117 14.352 1.00 0.00 C ATOM 530 NZ LYS A 32 -13.685 12.911 13.130 1.00 0.00 N ATOM 0 H LYS A 32 -11.313 7.653 15.436 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.591 9.373 17.585 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -11.749 11.038 16.409 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.981 10.019 15.208 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -13.184 8.730 15.073 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -13.891 10.004 16.047 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.598 10.401 13.314 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -14.322 10.310 13.614 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -14.155 12.325 15.108 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.439 12.423 14.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.696 13.923 13.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.949 12.731 12.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -14.612 12.636 12.747 1.00 0.00 H new ATOM 544 N GLN A 33 -13.522 8.049 17.821 1.00 0.00 N ATOM 545 CA GLN A 33 -14.635 7.706 18.708 1.00 0.00 C ATOM 546 C GLN A 33 -14.220 6.742 19.819 1.00 0.00 C ATOM 547 O GLN A 33 -14.567 6.960 20.980 1.00 0.00 O ATOM 548 CB GLN A 33 -15.771 7.102 17.893 1.00 0.00 C ATOM 549 CG GLN A 33 -16.443 8.193 17.049 1.00 0.00 C ATOM 550 CD GLN A 33 -17.906 7.884 16.778 1.00 0.00 C ATOM 551 OE1 GLN A 33 -18.257 7.000 16.006 1.00 0.00 O ATOM 552 NE2 GLN A 33 -18.817 8.586 17.410 1.00 0.00 N ATOM 0 H GLN A 33 -13.581 7.583 16.916 1.00 0.00 H new ATOM 0 HA GLN A 33 -14.967 8.626 19.189 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.387 6.314 17.246 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -16.502 6.641 18.557 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -16.364 9.150 17.565 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -15.913 8.297 16.102 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -18.535 9.324 18.055 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -19.807 8.393 17.256 1.00 0.00 H new ATOM 561 N ARG A 34 -13.417 5.720 19.495 1.00 0.00 N ATOM 562 CA ARG A 34 -12.823 4.785 20.473 1.00 0.00 C ATOM 563 C ARG A 34 -11.948 5.468 21.531 1.00 0.00 C ATOM 564 O ARG A 34 -11.771 4.927 22.623 1.00 0.00 O ATOM 565 CB ARG A 34 -12.026 3.700 19.728 1.00 0.00 C ATOM 566 CG ARG A 34 -12.896 2.785 18.848 1.00 0.00 C ATOM 567 CD ARG A 34 -13.718 1.793 19.681 1.00 0.00 C ATOM 568 NE ARG A 34 -14.486 0.873 18.821 1.00 0.00 N ATOM 569 CZ ARG A 34 -15.240 -0.135 19.227 1.00 0.00 C ATOM 570 NH1 ARG A 34 -15.391 -0.428 20.489 1.00 0.00 N ATOM 571 NH2 ARG A 34 -15.865 -0.880 18.360 1.00 0.00 N ATOM 0 H ARG A 34 -13.155 5.512 18.532 1.00 0.00 H new ATOM 0 HA ARG A 34 -13.650 4.336 21.022 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -11.273 4.180 19.103 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -11.494 3.089 20.457 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -13.568 3.395 18.245 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.258 2.235 18.156 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -13.053 1.220 20.327 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -14.400 2.340 20.331 1.00 0.00 H new ATOM 0 HE ARG A 34 -14.430 1.030 17.815 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -14.919 0.128 21.202 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -15.981 -1.214 20.763 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -15.774 -0.687 17.363 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -16.445 -1.656 18.679 1.00 0.00 H new ATOM 585 N VAL A 35 -11.458 6.670 21.228 1.00 0.00 N ATOM 586 CA VAL A 35 -10.712 7.538 22.161 1.00 0.00 C ATOM 587 C VAL A 35 -11.658 8.454 22.946 1.00 0.00 C ATOM 588 O VAL A 35 -11.573 8.497 24.176 1.00 0.00 O ATOM 589 CB VAL A 35 -9.616 8.330 21.422 1.00 0.00 C ATOM 590 CG1 VAL A 35 -8.992 9.450 22.267 1.00 0.00 C ATOM 591 CG2 VAL A 35 -8.473 7.391 21.010 1.00 0.00 C ATOM 0 H VAL A 35 -11.568 7.085 20.303 1.00 0.00 H new ATOM 0 HA VAL A 35 -10.212 6.901 22.890 1.00 0.00 H new ATOM 0 HB VAL A 35 -10.113 8.778 20.561 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -8.229 9.964 21.683 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -9.766 10.160 22.559 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -8.537 9.022 23.160 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.704 7.961 20.489 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.043 6.930 21.899 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -8.860 6.615 20.350 1.00 0.00 H new ATOM 601 N LYS A 36 -12.613 9.129 22.288 1.00 0.00 N ATOM 602 CA LYS A 36 -13.627 9.975 22.959 1.00 0.00 C ATOM 603 C LYS A 36 -14.535 9.218 23.936 1.00 0.00 C ATOM 604 O LYS A 36 -15.003 9.792 24.920 1.00 0.00 O ATOM 605 CB LYS A 36 -14.454 10.746 21.915 1.00 0.00 C ATOM 606 CG LYS A 36 -13.640 11.890 21.290 1.00 0.00 C ATOM 607 CD LYS A 36 -14.469 12.663 20.257 1.00 0.00 C ATOM 608 CE LYS A 36 -13.643 13.824 19.691 1.00 0.00 C ATOM 609 NZ LYS A 36 -14.443 14.661 18.761 1.00 0.00 N ATOM 0 H LYS A 36 -12.709 9.107 21.273 1.00 0.00 H new ATOM 0 HA LYS A 36 -13.071 10.680 23.577 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.784 10.062 21.133 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -15.351 11.150 22.385 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -13.304 12.570 22.073 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.747 11.486 20.814 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -14.776 11.996 19.451 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -15.379 13.044 20.720 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -13.273 14.441 20.510 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -12.771 13.430 19.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -13.853 15.436 18.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.775 14.077 17.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.261 15.056 19.266 1.00 0.00 H new ATOM 623 N ASN A 37 -14.715 7.918 23.715 1.00 0.00 N ATOM 624 CA ASN A 37 -15.407 6.977 24.606 1.00 0.00 C ATOM 625 C ASN A 37 -14.690 6.736 25.957 1.00 0.00 C ATOM 626 O ASN A 37 -15.298 6.219 26.898 1.00 0.00 O ATOM 627 CB ASN A 37 -15.602 5.663 23.825 1.00 0.00 C ATOM 628 CG ASN A 37 -16.450 4.642 24.570 1.00 0.00 C ATOM 629 OD1 ASN A 37 -17.593 4.890 24.933 1.00 0.00 O ATOM 630 ND2 ASN A 37 -15.931 3.457 24.807 1.00 0.00 N ATOM 0 H ASN A 37 -14.367 7.466 22.870 1.00 0.00 H new ATOM 0 HA ASN A 37 -16.364 7.413 24.891 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -16.071 5.884 22.866 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -14.626 5.228 23.610 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -16.480 2.747 25.292 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -14.979 3.248 24.506 1.00 0.00 H new ATOM 637 N LYS A 38 -13.411 7.119 26.063 1.00 0.00 N ATOM 638 CA LYS A 38 -12.500 6.835 27.193 1.00 0.00 C ATOM 639 C LYS A 38 -11.815 8.092 27.764 1.00 0.00 C ATOM 640 O LYS A 38 -11.028 7.999 28.706 1.00 0.00 O ATOM 641 CB LYS A 38 -11.450 5.797 26.739 1.00 0.00 C ATOM 642 CG LYS A 38 -12.016 4.435 26.288 1.00 0.00 C ATOM 643 CD LYS A 38 -12.798 3.657 27.360 1.00 0.00 C ATOM 644 CE LYS A 38 -11.938 3.336 28.589 1.00 0.00 C ATOM 645 NZ LYS A 38 -12.695 2.542 29.591 1.00 0.00 N ATOM 0 H LYS A 38 -12.956 7.662 25.330 1.00 0.00 H new ATOM 0 HA LYS A 38 -13.103 6.437 28.009 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.876 6.223 25.916 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.753 5.628 27.560 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -12.671 4.598 25.432 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.190 3.814 25.943 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.666 4.240 27.669 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.174 2.729 26.930 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.051 2.783 28.279 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.592 4.264 29.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.084 2.342 30.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.528 3.081 29.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.004 1.646 29.163 1.00 0.00 H new HETATM 659 N NH2 A 39 -12.101 9.276 27.242 1.00 0.00 N TER 662 NH2 A 39