USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN : amide:sc= -0.0179 K(o=-0.74,f=0.42) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 52 ASN : amide:sc= -0.727 K(o=-0.74,f=0.42) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -3.07! K(o=-3.1!,f=-0.29) USER MOD Single : A 21 ASN : amide:sc= -0.07 K(o=-0.07,f=-1.6!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 150:sc= 0.345 USER MOD Single : A 25 CYS SG : rot -0:sc= -0.647 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0469 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 84:sc= 1.11 USER MOD Single : A 50 GLN : amide:sc= -1.32 K(o=-1.3,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.763 3.762 8.741 1.00 0.00 N ATOM 14 CA LEU A 12 4.063 3.453 7.465 1.00 0.00 C ATOM 15 C LEU A 12 2.627 2.993 7.767 1.00 0.00 C ATOM 16 O LEU A 12 2.377 2.383 8.788 1.00 0.00 O ATOM 17 CB LEU A 12 4.810 2.322 6.751 1.00 0.00 C ATOM 18 CG LEU A 12 6.315 2.608 6.737 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.043 1.449 6.054 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.586 3.907 5.968 1.00 0.00 C ATOM 0 HA LEU A 12 4.037 4.342 6.835 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.617 1.375 7.254 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.442 2.221 5.730 1.00 0.00 H new ATOM 0 HG LEU A 12 6.675 2.714 7.761 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.114 1.649 6.042 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.852 0.526 6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.682 1.345 5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.657 4.108 5.960 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.228 3.805 4.944 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.066 4.733 6.454 1.00 0.00 H new ATOM 32 N PRO A 13 1.687 3.264 6.888 1.00 0.00 N ATOM 33 CA PRO A 13 0.266 2.844 7.082 1.00 0.00 C ATOM 34 C PRO A 13 0.121 1.318 6.976 1.00 0.00 C ATOM 35 O PRO A 13 0.986 0.645 6.455 1.00 0.00 O ATOM 36 CB PRO A 13 -0.486 3.555 5.943 1.00 0.00 C ATOM 37 CG PRO A 13 0.544 3.782 4.884 1.00 0.00 C ATOM 38 CD PRO A 13 1.867 3.997 5.620 1.00 0.00 C ATOM 0 HA PRO A 13 -0.120 3.106 8.067 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.308 2.943 5.570 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.918 4.497 6.282 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.607 2.927 4.211 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.292 4.649 4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.710 3.608 5.049 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.061 5.055 5.794 1.00 0.00 H new ATOM 46 N PRO A 14 -0.962 0.777 7.471 1.00 0.00 N ATOM 47 CA PRO A 14 -1.211 -0.695 7.429 1.00 0.00 C ATOM 48 C PRO A 14 -1.309 -1.222 5.991 1.00 0.00 C ATOM 49 O PRO A 14 -1.452 -0.464 5.053 1.00 0.00 O ATOM 50 CB PRO A 14 -2.544 -0.868 8.182 1.00 0.00 C ATOM 51 CG PRO A 14 -3.202 0.471 8.111 1.00 0.00 C ATOM 52 CD PRO A 14 -2.069 1.497 8.117 1.00 0.00 C ATOM 0 HA PRO A 14 -0.396 -1.262 7.878 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.162 -1.637 7.719 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.377 -1.172 9.215 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.806 0.562 7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.871 0.623 8.958 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.339 2.398 7.567 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.811 1.807 9.130 1.00 0.00 H new ATOM 60 N ASN A 15 -1.224 -2.516 5.821 1.00 0.00 N ATOM 61 CA ASN A 15 -1.308 -3.119 4.455 1.00 0.00 C ATOM 62 C ASN A 15 -0.159 -2.619 3.570 1.00 0.00 C ATOM 63 O ASN A 15 0.054 -3.125 2.486 1.00 0.00 O ATOM 64 CB ASN A 15 -2.652 -2.764 3.807 1.00 0.00 C ATOM 65 CG ASN A 15 -3.785 -3.049 4.795 1.00 0.00 C ATOM 66 OD1 ASN A 15 -4.081 -4.192 5.083 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.435 -2.054 5.332 1.00 0.00 N ATOM 0 H ASN A 15 -1.099 -3.188 6.578 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.228 -4.202 4.552 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.662 -1.713 3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.794 -3.346 2.896 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.191 -2.236 5.993 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.188 -1.094 5.091 1.00 0.00 H new ATOM 74 N LEU A 16 0.592 -1.639 4.021 1.00 0.00 N ATOM 75 CA LEU A 16 1.735 -1.114 3.202 1.00 0.00 C ATOM 76 C LEU A 16 3.054 -1.554 3.834 1.00 0.00 C ATOM 77 O LEU A 16 3.184 -1.614 5.041 1.00 0.00 O ATOM 78 CB LEU A 16 1.676 0.415 3.148 1.00 0.00 C ATOM 79 CG LEU A 16 2.665 0.941 2.081 1.00 0.00 C ATOM 80 CD1 LEU A 16 1.988 0.980 0.696 1.00 0.00 C ATOM 81 CD2 LEU A 16 3.135 2.354 2.457 1.00 0.00 C ATOM 0 H LEU A 16 0.462 -1.179 4.922 1.00 0.00 H new ATOM 0 HA LEU A 16 1.665 -1.510 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.663 0.741 2.910 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.924 0.832 4.124 1.00 0.00 H new ATOM 0 HG LEU A 16 3.522 0.269 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.696 1.352 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.668 -0.024 0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.121 1.640 0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.831 2.719 1.702 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.275 3.021 2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.633 2.326 3.426 1.00 0.00 H new ATOM 93 N TYR A 17 4.031 -1.872 3.022 1.00 0.00 N ATOM 94 CA TYR A 17 5.352 -2.323 3.560 1.00 0.00 C ATOM 95 C TYR A 17 6.483 -1.661 2.788 1.00 0.00 C ATOM 96 O TYR A 17 6.287 -0.713 2.053 1.00 0.00 O ATOM 97 CB TYR A 17 5.471 -3.834 3.385 1.00 0.00 C ATOM 98 CG TYR A 17 4.303 -4.502 4.055 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.060 -4.537 3.416 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.462 -5.077 5.315 1.00 0.00 C ATOM 101 CE1 TYR A 17 1.970 -5.151 4.039 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.375 -5.695 5.945 1.00 0.00 C ATOM 103 CZ TYR A 17 2.127 -5.732 5.305 1.00 0.00 C ATOM 104 OH TYR A 17 1.052 -6.339 5.924 1.00 0.00 O ATOM 0 H TYR A 17 3.970 -1.839 2.004 1.00 0.00 H new ATOM 0 HA TYR A 17 5.418 -2.051 4.613 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.492 -4.089 2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.406 -4.190 3.818 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.942 -4.089 2.440 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.424 -5.046 5.805 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.009 -5.178 3.546 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.497 -6.142 6.921 1.00 0.00 H new ATOM 0 HH TYR A 17 1.332 -6.691 6.794 1.00 0.00 H new ATOM 114 N ILE A 18 7.674 -2.177 2.944 1.00 0.00 N ATOM 115 CA ILE A 18 8.852 -1.613 2.217 1.00 0.00 C ATOM 116 C ILE A 18 9.722 -2.763 1.707 1.00 0.00 C ATOM 117 O ILE A 18 9.952 -3.732 2.404 1.00 0.00 O ATOM 118 CB ILE A 18 9.680 -0.731 3.165 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.760 0.014 2.366 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.365 -1.600 4.223 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.124 1.011 1.387 1.00 0.00 C ATOM 0 H ILE A 18 7.884 -2.971 3.549 1.00 0.00 H new ATOM 0 HA ILE A 18 8.504 -1.009 1.379 1.00 0.00 H new ATOM 0 HB ILE A 18 9.015 -0.017 3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.425 0.542 3.049 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.371 -0.702 1.817 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.950 -0.967 4.891 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.610 -2.135 4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.024 -2.317 3.734 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.908 1.527 0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.479 0.476 0.690 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.533 1.739 1.942 1.00 0.00 H new ATOM 133 N ARG A 19 10.212 -2.664 0.504 1.00 0.00 N ATOM 134 CA ARG A 19 11.075 -3.760 -0.039 1.00 0.00 C ATOM 135 C ARG A 19 12.536 -3.475 0.315 1.00 0.00 C ATOM 136 O ARG A 19 12.865 -2.428 0.838 1.00 0.00 O ATOM 137 CB ARG A 19 10.920 -3.835 -1.563 1.00 0.00 C ATOM 138 CG ARG A 19 9.456 -4.137 -1.922 1.00 0.00 C ATOM 139 CD ARG A 19 9.375 -4.745 -3.326 1.00 0.00 C ATOM 140 NE ARG A 19 10.043 -3.840 -4.302 1.00 0.00 N ATOM 141 CZ ARG A 19 10.351 -4.276 -5.493 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.069 -5.505 -5.830 1.00 0.00 N ATOM 143 NH2 ARG A 19 10.937 -3.483 -6.347 1.00 0.00 N ATOM 0 H ARG A 19 10.056 -1.878 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 19 10.772 -4.711 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.228 -2.893 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.571 -4.611 -1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.029 -4.826 -1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.866 -3.221 -1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.853 -5.725 -3.337 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.333 -4.895 -3.608 1.00 0.00 H new ATOM 0 HE ARG A 19 10.260 -2.879 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.608 -6.124 -5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.309 -5.847 -6.761 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.155 -2.522 -6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.178 -3.824 -7.278 1.00 0.00 H new ATOM 157 N ASN A 20 13.417 -4.398 0.041 1.00 0.00 N ATOM 158 CA ASN A 20 14.854 -4.180 0.370 1.00 0.00 C ATOM 159 C ASN A 20 15.402 -3.018 -0.459 1.00 0.00 C ATOM 160 O ASN A 20 16.407 -2.423 -0.124 1.00 0.00 O ATOM 161 CB ASN A 20 15.649 -5.450 0.058 1.00 0.00 C ATOM 162 CG ASN A 20 15.301 -6.532 1.082 1.00 0.00 C ATOM 163 OD1 ASN A 20 16.135 -7.344 1.433 1.00 0.00 O ATOM 164 ND2 ASN A 20 14.095 -6.578 1.580 1.00 0.00 N ATOM 0 H ASN A 20 13.203 -5.294 -0.397 1.00 0.00 H new ATOM 0 HA ASN A 20 14.949 -3.943 1.430 1.00 0.00 H new ATOM 0 HB2 ASN A 20 15.418 -5.799 -0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 20 16.718 -5.239 0.085 1.00 0.00 H new ATOM 0 HD21 ASN A 20 13.853 -7.295 2.264 1.00 0.00 H new ATOM 0 HD22 ASN A 20 13.395 -5.897 1.286 1.00 0.00 H new ATOM 171 N ASN A 21 14.748 -2.687 -1.538 1.00 0.00 N ATOM 172 CA ASN A 21 15.222 -1.562 -2.392 1.00 0.00 C ATOM 173 C ASN A 21 14.561 -0.267 -1.921 1.00 0.00 C ATOM 174 O ASN A 21 14.738 0.783 -2.505 1.00 0.00 O ATOM 175 CB ASN A 21 14.823 -1.833 -3.839 1.00 0.00 C ATOM 176 CG ASN A 21 15.735 -2.911 -4.430 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.895 -2.997 -4.081 1.00 0.00 O ATOM 178 ND2 ASN A 21 15.257 -3.740 -5.315 1.00 0.00 N ATOM 0 H ASN A 21 13.901 -3.150 -1.867 1.00 0.00 H new ATOM 0 HA ASN A 21 16.306 -1.471 -2.320 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.783 -2.157 -3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.898 -0.917 -4.425 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.857 -4.461 -5.715 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.283 -3.667 -5.608 1.00 0.00 H new ATOM 185 N GLY A 22 13.790 -0.341 -0.874 1.00 0.00 N ATOM 186 CA GLY A 22 13.103 0.879 -0.368 1.00 0.00 C ATOM 187 C GLY A 22 11.894 1.168 -1.258 1.00 0.00 C ATOM 188 O GLY A 22 11.376 2.267 -1.289 1.00 0.00 O ATOM 0 H GLY A 22 13.605 -1.194 -0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.785 0.733 0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.787 1.727 -0.374 1.00 0.00 H new ATOM 192 N TYR A 23 11.439 0.179 -1.979 1.00 0.00 N ATOM 193 CA TYR A 23 10.260 0.369 -2.871 1.00 0.00 C ATOM 194 C TYR A 23 8.993 0.167 -2.029 1.00 0.00 C ATOM 195 O TYR A 23 8.887 -0.781 -1.277 1.00 0.00 O ATOM 196 CB TYR A 23 10.324 -0.685 -4.007 1.00 0.00 C ATOM 197 CG TYR A 23 10.650 -0.041 -5.340 1.00 0.00 C ATOM 198 CD1 TYR A 23 11.969 0.315 -5.640 1.00 0.00 C ATOM 199 CD2 TYR A 23 9.633 0.182 -6.277 1.00 0.00 C ATOM 200 CE1 TYR A 23 12.274 0.895 -6.877 1.00 0.00 C ATOM 201 CE2 TYR A 23 9.936 0.764 -7.513 1.00 0.00 C ATOM 202 CZ TYR A 23 11.257 1.121 -7.814 1.00 0.00 C ATOM 203 OH TYR A 23 11.556 1.691 -9.034 1.00 0.00 O ATOM 0 H TYR A 23 11.837 -0.760 -1.988 1.00 0.00 H new ATOM 0 HA TYR A 23 10.253 1.366 -3.311 1.00 0.00 H new ATOM 0 HB2 TYR A 23 11.079 -1.434 -3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.369 -1.206 -4.077 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.752 0.142 -4.917 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.615 -0.095 -6.046 1.00 0.00 H new ATOM 0 HE1 TYR A 23 13.293 1.168 -7.109 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.152 0.938 -8.235 1.00 0.00 H new ATOM 0 HH TYR A 23 10.737 1.776 -9.565 1.00 0.00 H new ATOM 213 N TYR A 24 8.036 1.049 -2.136 1.00 0.00 N ATOM 214 CA TYR A 24 6.795 0.889 -1.325 1.00 0.00 C ATOM 215 C TYR A 24 5.854 -0.093 -2.016 1.00 0.00 C ATOM 216 O TYR A 24 5.745 -0.120 -3.227 1.00 0.00 O ATOM 217 CB TYR A 24 6.112 2.248 -1.177 1.00 0.00 C ATOM 218 CG TYR A 24 6.984 3.136 -0.325 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.182 2.825 1.024 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.604 4.264 -0.880 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.996 3.640 1.820 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.419 5.078 -0.086 1.00 0.00 C ATOM 223 CZ TYR A 24 8.616 4.766 1.265 1.00 0.00 C ATOM 224 OH TYR A 24 9.422 5.568 2.049 1.00 0.00 O ATOM 0 H TYR A 24 8.059 1.867 -2.745 1.00 0.00 H new ATOM 0 HA TYR A 24 7.049 0.502 -0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.954 2.700 -2.156 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.130 2.130 -0.718 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.706 1.955 1.452 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.452 4.505 -1.922 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.146 3.400 2.862 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.896 5.947 -0.515 1.00 0.00 H new ATOM 0 HH TYR A 24 10.119 5.974 1.493 1.00 0.00 H new ATOM 234 N CYS A 25 5.177 -0.917 -1.255 1.00 0.00 N ATOM 235 CA CYS A 25 4.248 -1.919 -1.870 1.00 0.00 C ATOM 236 C CYS A 25 3.012 -2.114 -0.988 1.00 0.00 C ATOM 237 O CYS A 25 3.108 -2.252 0.215 1.00 0.00 O ATOM 238 CB CYS A 25 4.976 -3.257 -2.018 1.00 0.00 C ATOM 239 SG CYS A 25 6.358 -3.068 -3.173 1.00 0.00 S ATOM 0 H CYS A 25 5.226 -0.940 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 25 3.931 -1.553 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.342 -3.593 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 25 4.287 -4.020 -2.380 1.00 0.00 H new ATOM 0 HG CYS A 25 6.399 -1.842 -3.604 1.00 0.00 H new ATOM 245 N TYR A 26 1.848 -2.138 -1.589 1.00 0.00 N ATOM 246 CA TYR A 26 0.589 -2.340 -0.807 1.00 0.00 C ATOM 247 C TYR A 26 0.206 -3.814 -0.872 1.00 0.00 C ATOM 248 O TYR A 26 0.623 -4.515 -1.766 1.00 0.00 O ATOM 249 CB TYR A 26 -0.533 -1.493 -1.414 1.00 0.00 C ATOM 250 CG TYR A 26 -1.744 -1.542 -0.511 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.629 -2.624 -0.588 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.979 -0.507 0.401 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.751 -2.671 0.250 1.00 0.00 C ATOM 254 CE2 TYR A 26 -3.100 -0.555 1.240 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.986 -1.636 1.163 1.00 0.00 C ATOM 256 OH TYR A 26 -5.090 -1.683 1.989 1.00 0.00 O ATOM 0 H TYR A 26 1.715 -2.026 -2.594 1.00 0.00 H new ATOM 0 HA TYR A 26 0.742 -2.040 0.229 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.199 -0.463 -1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.790 -1.866 -2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.447 -3.422 -1.293 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -1.297 0.328 0.458 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.434 -3.505 0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.281 0.242 1.946 1.00 0.00 H new ATOM 0 HH TYR A 26 -5.104 -0.888 2.562 1.00 0.00 H new ATOM 266 N ARG A 27 -0.570 -4.295 0.072 1.00 0.00 N ATOM 267 CA ARG A 27 -0.967 -5.749 0.062 1.00 0.00 C ATOM 268 C ARG A 27 -2.485 -5.891 0.165 1.00 0.00 C ATOM 269 O ARG A 27 -3.099 -5.461 1.121 1.00 0.00 O ATOM 270 CB ARG A 27 -0.320 -6.464 1.252 1.00 0.00 C ATOM 271 CG ARG A 27 -0.719 -7.949 1.246 1.00 0.00 C ATOM 272 CD ARG A 27 0.299 -8.772 2.049 1.00 0.00 C ATOM 273 NE ARG A 27 1.467 -9.098 1.182 1.00 0.00 N ATOM 274 CZ ARG A 27 2.578 -9.523 1.716 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.670 -9.655 3.012 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.599 -9.814 0.957 1.00 0.00 N ATOM 0 H ARG A 27 -0.946 -3.750 0.847 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.629 -6.194 -0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.765 -6.369 1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.636 -5.997 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.714 -8.068 1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.768 -8.316 0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.627 -8.211 2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.165 -9.689 2.413 1.00 0.00 H new ATOM 0 HE ARG A 27 1.397 -8.989 0.170 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.873 -9.426 3.606 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.539 -9.987 3.430 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.528 -9.709 -0.055 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.468 -10.146 1.376 1.00 0.00 H new ATOM 290 N ASP A 28 -3.093 -6.509 -0.814 1.00 0.00 N ATOM 291 CA ASP A 28 -4.570 -6.698 -0.776 1.00 0.00 C ATOM 292 C ASP A 28 -4.908 -7.834 0.206 1.00 0.00 C ATOM 293 O ASP A 28 -4.173 -8.798 0.300 1.00 0.00 O ATOM 294 CB ASP A 28 -5.067 -7.078 -2.175 1.00 0.00 C ATOM 295 CG ASP A 28 -5.099 -5.834 -3.066 1.00 0.00 C ATOM 296 OD1 ASP A 28 -4.672 -4.789 -2.605 1.00 0.00 O ATOM 297 OD2 ASP A 28 -5.553 -5.948 -4.193 1.00 0.00 O ATOM 0 H ASP A 28 -2.628 -6.891 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.051 -5.775 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.413 -7.833 -2.611 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.063 -7.517 -2.111 1.00 0.00 H new ATOM 302 N PRO A 29 -6.010 -7.752 0.924 1.00 0.00 N ATOM 303 CA PRO A 29 -6.412 -8.824 1.880 1.00 0.00 C ATOM 304 C PRO A 29 -7.169 -9.961 1.180 1.00 0.00 C ATOM 305 O PRO A 29 -7.380 -11.018 1.742 1.00 0.00 O ATOM 306 CB PRO A 29 -7.341 -8.082 2.838 1.00 0.00 C ATOM 307 CG PRO A 29 -8.035 -7.090 1.964 1.00 0.00 C ATOM 308 CD PRO A 29 -6.993 -6.646 0.925 1.00 0.00 C ATOM 0 HA PRO A 29 -5.558 -9.300 2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.049 -8.760 3.314 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.784 -7.591 3.636 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -8.904 -7.536 1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.394 -6.241 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.442 -6.507 -0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.530 -5.698 1.201 1.00 0.00 H new ATOM 316 N ARG A 30 -7.588 -9.745 -0.040 1.00 0.00 N ATOM 317 CA ARG A 30 -8.343 -10.802 -0.780 1.00 0.00 C ATOM 318 C ARG A 30 -7.376 -11.670 -1.588 1.00 0.00 C ATOM 319 O ARG A 30 -7.570 -12.861 -1.723 1.00 0.00 O ATOM 320 CB ARG A 30 -9.340 -10.135 -1.730 1.00 0.00 C ATOM 321 CG ARG A 30 -10.115 -11.213 -2.495 1.00 0.00 C ATOM 322 CD ARG A 30 -11.260 -10.573 -3.288 1.00 0.00 C ATOM 323 NE ARG A 30 -12.041 -9.665 -2.400 1.00 0.00 N ATOM 324 CZ ARG A 30 -12.886 -8.814 -2.915 1.00 0.00 C ATOM 325 NH1 ARG A 30 -13.084 -8.786 -4.204 1.00 0.00 N ATOM 326 NH2 ARG A 30 -13.539 -7.993 -2.137 1.00 0.00 N ATOM 0 H ARG A 30 -7.440 -8.879 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.874 -11.431 -0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.030 -9.506 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.814 -9.485 -2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.445 -11.743 -3.172 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.512 -11.951 -1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.861 -10.014 -4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.910 -11.347 -3.695 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.915 -9.709 -1.389 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.578 -9.430 -4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.745 -8.120 -4.604 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.388 -8.017 -1.129 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.200 -7.327 -2.538 1.00 0.00 H new ATOM 340 N THR A 31 -6.341 -11.082 -2.133 1.00 0.00 N ATOM 341 CA THR A 31 -5.361 -11.861 -2.945 1.00 0.00 C ATOM 342 C THR A 31 -4.070 -12.045 -2.148 1.00 0.00 C ATOM 343 O THR A 31 -3.260 -12.900 -2.447 1.00 0.00 O ATOM 344 CB THR A 31 -5.058 -11.080 -4.221 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.279 -9.935 -3.900 1.00 0.00 O ATOM 346 CG2 THR A 31 -6.368 -10.641 -4.877 1.00 0.00 C ATOM 0 H THR A 31 -6.133 -10.087 -2.049 1.00 0.00 H new ATOM 0 HA THR A 31 -5.775 -12.839 -3.191 1.00 0.00 H new ATOM 0 HB THR A 31 -4.504 -11.715 -4.913 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.082 -9.433 -4.719 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.150 -10.083 -5.788 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.964 -11.520 -5.123 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.925 -10.006 -4.188 1.00 0.00 H new ATOM 354 N GLY A 32 -3.874 -11.252 -1.131 1.00 0.00 N ATOM 355 CA GLY A 32 -2.639 -11.385 -0.310 1.00 0.00 C ATOM 356 C GLY A 32 -1.412 -11.015 -1.146 1.00 0.00 C ATOM 357 O GLY A 32 -0.317 -10.894 -0.633 1.00 0.00 O ATOM 0 H GLY A 32 -4.516 -10.518 -0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.702 -10.737 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.545 -12.407 0.057 1.00 0.00 H new ATOM 361 N LYS A 33 -1.578 -10.830 -2.429 1.00 0.00 N ATOM 362 CA LYS A 33 -0.407 -10.465 -3.277 1.00 0.00 C ATOM 363 C LYS A 33 -0.044 -9.004 -2.990 1.00 0.00 C ATOM 364 O LYS A 33 -0.606 -8.387 -2.106 1.00 0.00 O ATOM 365 CB LYS A 33 -0.772 -10.662 -4.773 1.00 0.00 C ATOM 366 CG LYS A 33 0.184 -11.665 -5.442 1.00 0.00 C ATOM 367 CD LYS A 33 1.551 -11.009 -5.661 1.00 0.00 C ATOM 368 CE LYS A 33 2.504 -12.017 -6.308 1.00 0.00 C ATOM 369 NZ LYS A 33 3.862 -11.414 -6.423 1.00 0.00 N ATOM 0 H LYS A 33 -2.466 -10.915 -2.923 1.00 0.00 H new ATOM 0 HA LYS A 33 0.449 -11.100 -3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.798 -11.019 -4.857 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.724 -9.705 -5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.291 -12.552 -4.817 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.229 -11.995 -6.395 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.447 -10.131 -6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.958 -10.666 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.548 -12.927 -5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.136 -12.301 -7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.510 -12.099 -6.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.813 -10.557 -7.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.212 -11.165 -5.476 1.00 0.00 H new ATOM 383 N GLU A 34 0.893 -8.448 -3.723 1.00 0.00 N ATOM 384 CA GLU A 34 1.298 -7.025 -3.481 1.00 0.00 C ATOM 385 C GLU A 34 1.274 -6.232 -4.787 1.00 0.00 C ATOM 386 O GLU A 34 1.294 -6.784 -5.869 1.00 0.00 O ATOM 387 CB GLU A 34 2.711 -6.990 -2.898 1.00 0.00 C ATOM 388 CG GLU A 34 2.784 -7.912 -1.679 1.00 0.00 C ATOM 389 CD GLU A 34 4.174 -7.815 -1.047 1.00 0.00 C ATOM 390 OE1 GLU A 34 4.407 -6.864 -0.320 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.981 -8.693 -1.303 1.00 0.00 O ATOM 0 H GLU A 34 1.394 -8.917 -4.477 1.00 0.00 H new ATOM 0 HA GLU A 34 0.594 -6.576 -2.781 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.434 -7.306 -3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.973 -5.971 -2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.022 -7.632 -0.952 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.579 -8.941 -1.975 1.00 0.00 H new ATOM 398 N PHE A 35 1.234 -4.927 -4.676 1.00 0.00 N ATOM 399 CA PHE A 35 1.207 -4.040 -5.882 1.00 0.00 C ATOM 400 C PHE A 35 2.443 -3.134 -5.856 1.00 0.00 C ATOM 401 O PHE A 35 2.808 -2.596 -4.828 1.00 0.00 O ATOM 402 CB PHE A 35 -0.068 -3.174 -5.841 1.00 0.00 C ATOM 403 CG PHE A 35 -1.208 -3.886 -6.539 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.720 -5.076 -6.007 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.751 -3.355 -7.717 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.773 -5.736 -6.653 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.804 -4.016 -8.362 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.316 -5.206 -7.830 1.00 0.00 C ATOM 0 H PHE A 35 1.219 -4.430 -3.785 1.00 0.00 H new ATOM 0 HA PHE A 35 1.210 -4.640 -6.792 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.340 -2.964 -4.807 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.120 -2.214 -6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.303 -5.485 -5.099 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.358 -2.437 -8.127 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.167 -6.654 -6.243 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.221 -3.608 -9.270 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.129 -5.715 -8.327 1.00 0.00 H new ATOM 418 N GLY A 36 3.084 -2.957 -6.979 1.00 0.00 N ATOM 419 CA GLY A 36 4.289 -2.080 -7.023 1.00 0.00 C ATOM 420 C GLY A 36 3.851 -0.623 -7.183 1.00 0.00 C ATOM 421 O GLY A 36 3.195 -0.267 -8.142 1.00 0.00 O ATOM 0 H GLY A 36 2.825 -3.382 -7.869 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.872 -2.198 -6.109 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.934 -2.371 -7.852 1.00 0.00 H new ATOM 425 N LEU A 37 4.208 0.222 -6.249 1.00 0.00 N ATOM 426 CA LEU A 37 3.817 1.666 -6.333 1.00 0.00 C ATOM 427 C LEU A 37 5.025 2.478 -6.798 1.00 0.00 C ATOM 428 O LEU A 37 5.002 3.114 -7.834 1.00 0.00 O ATOM 429 CB LEU A 37 3.369 2.165 -4.946 1.00 0.00 C ATOM 430 CG LEU A 37 2.583 1.069 -4.223 1.00 0.00 C ATOM 431 CD1 LEU A 37 2.176 1.557 -2.832 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.330 0.716 -5.031 1.00 0.00 C ATOM 0 H LEU A 37 4.757 -0.026 -5.426 1.00 0.00 H new ATOM 0 HA LEU A 37 2.994 1.783 -7.038 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.239 2.450 -4.355 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.751 3.056 -5.053 1.00 0.00 H new ATOM 0 HG LEU A 37 3.211 0.183 -4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.617 0.774 -2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.069 1.800 -2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.552 2.446 -2.926 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.772 -0.065 -4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.703 1.602 -5.136 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.622 0.360 -6.019 1.00 0.00 H new ATOM 444 N GLY A 38 6.080 2.458 -6.034 1.00 0.00 N ATOM 445 CA GLY A 38 7.301 3.224 -6.412 1.00 0.00 C ATOM 446 C GLY A 38 8.089 3.566 -5.150 1.00 0.00 C ATOM 447 O GLY A 38 7.801 3.081 -4.073 1.00 0.00 O ATOM 0 H GLY A 38 6.150 1.941 -5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.918 2.636 -7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.024 4.136 -6.941 1.00 0.00 H new ATOM 451 N ARG A 39 9.084 4.402 -5.270 1.00 0.00 N ATOM 452 CA ARG A 39 9.898 4.786 -4.079 1.00 0.00 C ATOM 453 C ARG A 39 9.363 6.099 -3.509 1.00 0.00 C ATOM 454 O ARG A 39 9.986 6.730 -2.679 1.00 0.00 O ATOM 455 CB ARG A 39 11.354 4.985 -4.505 1.00 0.00 C ATOM 456 CG ARG A 39 11.852 3.782 -5.359 1.00 0.00 C ATOM 457 CD ARG A 39 12.320 4.262 -6.742 1.00 0.00 C ATOM 458 NE ARG A 39 11.150 4.775 -7.509 1.00 0.00 N ATOM 459 CZ ARG A 39 11.338 5.478 -8.592 1.00 0.00 C ATOM 460 NH1 ARG A 39 12.549 5.714 -9.015 1.00 0.00 N ATOM 461 NH2 ARG A 39 10.314 5.942 -9.255 1.00 0.00 N ATOM 0 H ARG A 39 9.370 4.838 -6.146 1.00 0.00 H new ATOM 0 HA ARG A 39 9.838 4.001 -3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.446 5.907 -5.079 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.984 5.095 -3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.671 3.278 -4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.050 3.052 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.069 5.046 -6.633 1.00 0.00 H new ATOM 0 HD3 ARG A 39 12.793 3.442 -7.283 1.00 0.00 H new ATOM 0 HE ARG A 39 10.203 4.577 -7.188 1.00 0.00 H new ATOM 0 HH11 ARG A 39 13.350 5.349 -8.499 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.695 6.264 -9.862 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.367 5.755 -8.927 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.461 6.492 -10.102 1.00 0.00 H new ATOM 475 N ASP A 40 8.218 6.521 -3.966 1.00 0.00 N ATOM 476 CA ASP A 40 7.636 7.806 -3.475 1.00 0.00 C ATOM 477 C ASP A 40 6.692 7.539 -2.301 1.00 0.00 C ATOM 478 O ASP A 40 5.543 7.185 -2.475 1.00 0.00 O ATOM 479 CB ASP A 40 6.851 8.467 -4.610 1.00 0.00 C ATOM 480 CG ASP A 40 7.818 8.912 -5.709 1.00 0.00 C ATOM 481 OD1 ASP A 40 8.885 9.397 -5.370 1.00 0.00 O ATOM 482 OD2 ASP A 40 7.476 8.760 -6.870 1.00 0.00 O ATOM 0 H ASP A 40 7.656 6.031 -4.662 1.00 0.00 H new ATOM 0 HA ASP A 40 8.442 8.462 -3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.120 7.768 -5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.296 9.325 -4.231 1.00 0.00 H new ATOM 487 N ARG A 41 7.176 7.723 -1.104 1.00 0.00 N ATOM 488 CA ARG A 41 6.330 7.504 0.104 1.00 0.00 C ATOM 489 C ARG A 41 5.148 8.477 0.073 1.00 0.00 C ATOM 490 O ARG A 41 4.195 8.343 0.816 1.00 0.00 O ATOM 491 CB ARG A 41 7.191 7.765 1.351 1.00 0.00 C ATOM 492 CG ARG A 41 6.575 7.074 2.567 1.00 0.00 C ATOM 493 CD ARG A 41 7.298 7.533 3.836 1.00 0.00 C ATOM 494 NE ARG A 41 8.767 7.567 3.583 1.00 0.00 N ATOM 495 CZ ARG A 41 9.563 8.178 4.421 1.00 0.00 C ATOM 496 NH1 ARG A 41 9.075 8.748 5.487 1.00 0.00 N ATOM 497 NH2 ARG A 41 10.848 8.215 4.192 1.00 0.00 N ATOM 0 H ARG A 41 8.132 8.019 -0.909 1.00 0.00 H new ATOM 0 HA ARG A 41 5.949 6.483 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.204 7.396 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.268 8.837 1.532 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.513 7.312 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.653 5.992 2.462 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.946 8.521 4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.075 6.855 4.660 1.00 0.00 H new ATOM 0 HE ARG A 41 9.152 7.113 2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.072 8.717 5.668 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.697 9.225 6.140 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.231 7.767 3.359 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.469 8.692 4.846 1.00 0.00 H new ATOM 511 N ARG A 42 5.210 9.456 -0.784 1.00 0.00 N ATOM 512 CA ARG A 42 4.109 10.450 -0.880 1.00 0.00 C ATOM 513 C ARG A 42 2.932 9.839 -1.638 1.00 0.00 C ATOM 514 O ARG A 42 1.825 9.781 -1.144 1.00 0.00 O ATOM 515 CB ARG A 42 4.605 11.701 -1.615 1.00 0.00 C ATOM 516 CG ARG A 42 5.989 12.110 -1.088 1.00 0.00 C ATOM 517 CD ARG A 42 5.909 12.450 0.404 1.00 0.00 C ATOM 518 NE ARG A 42 4.727 13.339 0.666 1.00 0.00 N ATOM 519 CZ ARG A 42 4.589 14.492 0.066 1.00 0.00 C ATOM 520 NH1 ARG A 42 5.555 14.982 -0.659 1.00 0.00 N ATOM 521 NH2 ARG A 42 3.492 15.182 0.235 1.00 0.00 N ATOM 0 H ARG A 42 5.985 9.611 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 42 3.786 10.728 0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.658 11.506 -2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.898 12.519 -1.475 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.700 11.299 -1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.358 12.971 -1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.823 11.535 0.990 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.826 12.947 0.722 1.00 0.00 H new ATOM 0 HE ARG A 42 4.014 13.035 1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.428 14.465 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.438 15.883 -1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.749 14.820 0.833 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.379 16.082 -0.231 1.00 0.00 H new ATOM 535 N ILE A 43 3.160 9.390 -2.844 1.00 0.00 N ATOM 536 CA ILE A 43 2.046 8.794 -3.630 1.00 0.00 C ATOM 537 C ILE A 43 1.721 7.403 -3.083 1.00 0.00 C ATOM 538 O ILE A 43 0.580 6.986 -3.067 1.00 0.00 O ATOM 539 CB ILE A 43 2.444 8.690 -5.113 1.00 0.00 C ATOM 540 CG1 ILE A 43 2.398 10.082 -5.756 1.00 0.00 C ATOM 541 CG2 ILE A 43 1.470 7.766 -5.862 1.00 0.00 C ATOM 542 CD1 ILE A 43 3.367 11.027 -5.039 1.00 0.00 C ATOM 0 H ILE A 43 4.065 9.411 -3.315 1.00 0.00 H new ATOM 0 HA ILE A 43 1.166 9.432 -3.544 1.00 0.00 H new ATOM 0 HB ILE A 43 3.452 8.281 -5.176 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.661 10.012 -6.812 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.385 10.481 -5.705 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.763 7.701 -6.910 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.496 6.772 -5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.460 8.169 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.326 12.012 -5.504 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.085 11.109 -3.989 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.381 10.633 -5.113 1.00 0.00 H new ATOM 554 N ALA A 44 2.710 6.675 -2.653 1.00 0.00 N ATOM 555 CA ALA A 44 2.441 5.310 -2.131 1.00 0.00 C ATOM 556 C ALA A 44 1.521 5.406 -0.908 1.00 0.00 C ATOM 557 O ALA A 44 0.489 4.773 -0.852 1.00 0.00 O ATOM 558 CB ALA A 44 3.771 4.635 -1.757 1.00 0.00 C ATOM 0 H ALA A 44 3.688 6.964 -2.640 1.00 0.00 H new ATOM 0 HA ALA A 44 1.947 4.709 -2.895 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.576 3.633 -1.374 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.406 4.568 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.275 5.224 -0.991 1.00 0.00 H new ATOM 564 N ILE A 45 1.869 6.195 0.065 1.00 0.00 N ATOM 565 CA ILE A 45 0.982 6.316 1.257 1.00 0.00 C ATOM 566 C ILE A 45 -0.410 6.768 0.787 1.00 0.00 C ATOM 567 O ILE A 45 -1.421 6.292 1.262 1.00 0.00 O ATOM 568 CB ILE A 45 1.576 7.340 2.250 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.707 6.671 3.048 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.485 7.832 3.218 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.356 7.687 3.996 1.00 0.00 C ATOM 0 H ILE A 45 2.720 6.757 0.090 1.00 0.00 H new ATOM 0 HA ILE A 45 0.901 5.355 1.765 1.00 0.00 H new ATOM 0 HB ILE A 45 1.968 8.193 1.696 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.312 5.830 3.619 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.456 6.269 2.365 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.914 8.553 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.317 8.306 2.652 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.084 6.985 3.775 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.156 7.203 4.556 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.768 8.514 3.417 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.606 8.068 4.690 1.00 0.00 H new ATOM 583 N THR A 46 -0.461 7.692 -0.133 1.00 0.00 N ATOM 584 CA THR A 46 -1.776 8.193 -0.629 1.00 0.00 C ATOM 585 C THR A 46 -2.614 7.042 -1.191 1.00 0.00 C ATOM 586 O THR A 46 -3.769 6.878 -0.848 1.00 0.00 O ATOM 587 CB THR A 46 -1.541 9.230 -1.732 1.00 0.00 C ATOM 588 OG1 THR A 46 -0.907 10.374 -1.176 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.880 9.636 -2.354 1.00 0.00 C ATOM 0 H THR A 46 0.356 8.124 -0.565 1.00 0.00 H new ATOM 0 HA THR A 46 -2.314 8.646 0.204 1.00 0.00 H new ATOM 0 HB THR A 46 -0.904 8.799 -2.504 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.061 10.225 -1.137 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.708 10.374 -3.138 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.364 8.758 -2.782 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.523 10.066 -1.586 1.00 0.00 H new ATOM 597 N GLU A 47 -2.057 6.259 -2.070 1.00 0.00 N ATOM 598 CA GLU A 47 -2.841 5.143 -2.671 1.00 0.00 C ATOM 599 C GLU A 47 -3.243 4.140 -1.575 1.00 0.00 C ATOM 600 O GLU A 47 -4.294 3.533 -1.634 1.00 0.00 O ATOM 601 CB GLU A 47 -2.001 4.481 -3.791 1.00 0.00 C ATOM 602 CG GLU A 47 -1.207 3.279 -3.268 1.00 0.00 C ATOM 603 CD GLU A 47 -2.111 2.045 -3.173 1.00 0.00 C ATOM 604 OE1 GLU A 47 -3.260 2.141 -3.571 1.00 0.00 O ATOM 605 OE2 GLU A 47 -1.636 1.024 -2.703 1.00 0.00 O ATOM 0 H GLU A 47 -1.095 6.342 -2.399 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.761 5.520 -3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.659 4.159 -4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.315 5.215 -4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.367 3.073 -3.932 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.790 3.509 -2.288 1.00 0.00 H new ATOM 612 N ALA A 48 -2.420 3.971 -0.575 1.00 0.00 N ATOM 613 CA ALA A 48 -2.756 3.020 0.526 1.00 0.00 C ATOM 614 C ALA A 48 -3.987 3.519 1.295 1.00 0.00 C ATOM 615 O ALA A 48 -4.869 2.757 1.639 1.00 0.00 O ATOM 616 CB ALA A 48 -1.568 2.927 1.488 1.00 0.00 C ATOM 0 H ALA A 48 -1.526 4.452 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.972 2.040 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.807 2.234 2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.691 2.569 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.360 3.912 1.906 1.00 0.00 H new ATOM 622 N ILE A 49 -4.037 4.792 1.585 1.00 0.00 N ATOM 623 CA ILE A 49 -5.190 5.350 2.355 1.00 0.00 C ATOM 624 C ILE A 49 -6.509 5.104 1.622 1.00 0.00 C ATOM 625 O ILE A 49 -7.427 4.522 2.164 1.00 0.00 O ATOM 626 CB ILE A 49 -4.986 6.853 2.551 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.769 7.071 3.451 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.226 7.461 3.211 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.396 8.554 3.466 1.00 0.00 C ATOM 0 H ILE A 49 -3.326 5.474 1.321 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.237 4.849 3.322 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.826 7.333 1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.988 6.731 4.463 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.928 6.478 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.077 8.532 3.349 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.095 7.295 2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.390 6.990 4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.528 8.704 4.109 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.158 8.880 2.453 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.235 9.136 3.847 1.00 0.00 H new ATOM 641 N GLN A 50 -6.623 5.545 0.403 1.00 0.00 N ATOM 642 CA GLN A 50 -7.900 5.331 -0.332 1.00 0.00 C ATOM 643 C GLN A 50 -8.205 3.836 -0.347 1.00 0.00 C ATOM 644 O GLN A 50 -9.348 3.424 -0.333 1.00 0.00 O ATOM 645 CB GLN A 50 -7.763 5.846 -1.766 1.00 0.00 C ATOM 646 CG GLN A 50 -6.510 5.250 -2.402 1.00 0.00 C ATOM 647 CD GLN A 50 -6.341 5.802 -3.820 1.00 0.00 C ATOM 648 OE1 GLN A 50 -5.824 5.127 -4.688 1.00 0.00 O ATOM 649 NE2 GLN A 50 -6.757 7.009 -4.091 1.00 0.00 N ATOM 0 H GLN A 50 -5.896 6.040 -0.113 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.709 5.872 0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.644 5.574 -2.347 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.703 6.934 -1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.634 5.492 -1.800 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.586 4.163 -2.431 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.191 7.575 -3.362 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.648 7.387 -5.032 1.00 0.00 H new ATOM 658 N ALA A 51 -7.189 3.019 -0.352 1.00 0.00 N ATOM 659 CA ALA A 51 -7.414 1.550 -0.340 1.00 0.00 C ATOM 660 C ALA A 51 -8.012 1.157 1.011 1.00 0.00 C ATOM 661 O ALA A 51 -8.871 0.303 1.099 1.00 0.00 O ATOM 662 CB ALA A 51 -6.080 0.826 -0.542 1.00 0.00 C ATOM 0 H ALA A 51 -6.211 3.308 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.096 1.271 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.246 -0.251 -0.533 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.648 1.119 -1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.395 1.094 0.262 1.00 0.00 H new ATOM 668 N ASN A 52 -7.561 1.782 2.067 1.00 0.00 N ATOM 669 CA ASN A 52 -8.095 1.455 3.417 1.00 0.00 C ATOM 670 C ASN A 52 -9.571 1.854 3.491 1.00 0.00 C ATOM 671 O ASN A 52 -10.404 1.113 3.973 1.00 0.00 O ATOM 672 CB ASN A 52 -7.302 2.228 4.472 1.00 0.00 C ATOM 673 CG ASN A 52 -5.956 1.542 4.719 1.00 0.00 C ATOM 674 OD1 ASN A 52 -5.908 0.440 5.229 1.00 0.00 O ATOM 675 ND2 ASN A 52 -4.853 2.150 4.377 1.00 0.00 N ATOM 0 H ASN A 52 -6.843 2.507 2.050 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.001 0.385 3.601 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.142 3.254 4.140 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -7.870 2.279 5.401 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.952 1.700 4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.892 3.075 3.949 1.00 0.00 H new ATOM 682 N ILE A 53 -9.897 3.023 3.016 1.00 0.00 N ATOM 683 CA ILE A 53 -11.316 3.475 3.055 1.00 0.00 C ATOM 684 C ILE A 53 -12.125 2.636 2.071 1.00 0.00 C ATOM 685 O ILE A 53 -13.225 2.206 2.355 1.00 0.00 O ATOM 686 CB ILE A 53 -11.396 4.951 2.653 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.385 5.765 3.467 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.806 5.477 2.926 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.363 7.207 2.955 1.00 0.00 C ATOM 0 H ILE A 53 -9.242 3.686 2.602 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.715 3.356 4.062 1.00 0.00 H new ATOM 0 HB ILE A 53 -11.167 5.047 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -10.653 5.747 4.523 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.393 5.322 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.864 6.527 2.640 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.527 4.902 2.345 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.033 5.377 3.987 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.644 7.787 3.533 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.075 7.216 1.904 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.355 7.647 3.063 1.00 0.00 H new