USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 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 NoAdj-H: A 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Set 1.1: A 25 SER OG : rot 180:sc= -0.387 USER MOD Set 1.2: A 29 GLN : amide:sc= 0.323 K(o=-0.064,f=-4.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.012 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 102:sc= 0.715 USER MOD Single : A 44 SER OG : rot 149:sc= 0.689 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.32 USER MOD Single : A 50 THR OG1 : rot 105:sc= 0.771 USER MOD Single : A 54 TYR OH : rot 30:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.187 -0.772 -0.808 1.00 0.00 N ATOM 2 CA PRO A 18 1.495 -0.648 -0.177 1.00 0.00 C ATOM 3 C PRO A 18 1.972 0.799 -0.180 1.00 0.00 C ATOM 4 O PRO A 18 1.571 1.593 -1.031 1.00 0.00 O ATOM 5 CB PRO A 18 2.402 -1.555 -1.015 1.00 0.00 C ATOM 6 CG PRO A 18 1.796 -1.530 -2.377 1.00 0.00 C ATOM 7 CD PRO A 18 0.311 -1.446 -2.151 1.00 0.00 C ATOM 0 HA PRO A 18 1.487 -0.940 0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.428 -1.187 -1.030 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.433 -2.567 -0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.155 -0.676 -2.951 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.058 -2.426 -2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.181 -0.869 -2.935 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.149 -2.434 -2.146 1.00 0.00 H new ATOM 17 N THR A 19 2.830 1.135 0.777 1.00 0.00 N ATOM 18 CA THR A 19 3.353 2.492 0.896 1.00 0.00 C ATOM 19 C THR A 19 4.873 2.506 0.792 1.00 0.00 C ATOM 20 O THR A 19 5.553 1.670 1.386 1.00 0.00 O ATOM 21 CB THR A 19 2.933 3.145 2.226 1.00 0.00 C ATOM 22 OG1 THR A 19 1.502 3.188 2.308 1.00 0.00 O ATOM 23 CG2 THR A 19 3.485 4.559 2.323 1.00 0.00 C ATOM 0 H THR A 19 3.179 0.486 1.482 1.00 0.00 H new ATOM 0 HA THR A 19 2.930 3.066 0.072 1.00 0.00 H new ATOM 0 HB THR A 19 3.334 2.552 3.048 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.235 3.602 3.155 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.178 5.005 3.269 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.573 4.529 2.272 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.099 5.158 1.498 1.00 0.00 H new ATOM 31 N ARG A 20 5.399 3.462 0.034 1.00 0.00 N ATOM 32 CA ARG A 20 6.840 3.592 -0.145 1.00 0.00 C ATOM 33 C ARG A 20 7.303 5.019 0.117 1.00 0.00 C ATOM 34 O ARG A 20 6.507 5.957 0.070 1.00 0.00 O ATOM 35 CB ARG A 20 7.295 3.100 -1.511 1.00 0.00 C ATOM 36 CG ARG A 20 7.002 1.635 -1.794 1.00 0.00 C ATOM 37 CD ARG A 20 7.809 0.682 -0.991 1.00 0.00 C ATOM 38 NE ARG A 20 7.567 -0.719 -1.295 1.00 0.00 N ATOM 39 CZ ARG A 20 6.637 -1.484 -0.689 1.00 0.00 C ATOM 40 NH1 ARG A 20 5.887 -1.000 0.277 1.00 0.00 N ATOM 41 NH2 ARG A 20 6.515 -2.741 -1.076 1.00 0.00 N ATOM 0 H ARG A 20 4.848 4.159 -0.467 1.00 0.00 H new ATOM 0 HA ARG A 20 7.313 2.948 0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.814 3.707 -2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.369 3.265 -1.601 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.945 1.446 -1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.178 1.440 -2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.866 0.898 -1.149 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.603 0.852 0.066 1.00 0.00 H new ATOM 0 HE ARG A 20 8.141 -1.154 -2.017 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.005 -0.033 0.578 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.188 -1.592 0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.115 -3.108 -1.814 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.820 -3.345 -0.636 1.00 0.00 H new ATOM 55 N THR A 21 8.593 5.177 0.390 1.00 0.00 N ATOM 56 CA THR A 21 9.165 6.491 0.657 1.00 0.00 C ATOM 57 C THR A 21 10.354 6.770 -0.252 1.00 0.00 C ATOM 58 O THR A 21 11.309 5.994 -0.297 1.00 0.00 O ATOM 59 CB THR A 21 9.610 6.627 2.125 1.00 0.00 C ATOM 60 OG1 THR A 21 8.485 6.423 2.989 1.00 0.00 O ATOM 61 CG2 THR A 21 10.197 8.006 2.379 1.00 0.00 C ATOM 0 H THR A 21 9.264 4.410 0.432 1.00 0.00 H new ATOM 0 HA THR A 21 8.380 7.220 0.457 1.00 0.00 H new ATOM 0 HB THR A 21 10.373 5.876 2.328 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.770 6.508 3.923 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.506 8.084 3.421 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.061 8.158 1.732 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.446 8.766 2.166 1.00 0.00 H new ATOM 69 N VAL A 22 10.292 7.883 -0.976 1.00 0.00 N ATOM 70 CA VAL A 22 11.371 8.274 -1.875 1.00 0.00 C ATOM 71 C VAL A 22 11.814 9.708 -1.612 1.00 0.00 C ATOM 72 O VAL A 22 10.988 10.616 -1.519 1.00 0.00 O ATOM 73 CB VAL A 22 10.955 8.137 -3.351 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.063 8.638 -4.266 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.610 6.691 -3.676 1.00 0.00 C ATOM 0 H VAL A 22 9.504 8.531 -0.957 1.00 0.00 H new ATOM 0 HA VAL A 22 12.204 7.598 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 22 10.068 8.749 -3.516 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.752 8.534 -5.305 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.265 9.687 -4.051 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.967 8.052 -4.097 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.318 6.613 -4.723 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.480 6.060 -3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.785 6.363 -3.044 1.00 0.00 H new ATOM 85 N ALA A 23 13.123 9.905 -1.495 1.00 0.00 N ATOM 86 CA ALA A 23 13.681 11.234 -1.272 1.00 0.00 C ATOM 87 C ALA A 23 13.944 11.949 -2.590 1.00 0.00 C ATOM 88 O ALA A 23 14.268 11.318 -3.596 1.00 0.00 O ATOM 89 CB ALA A 23 14.958 11.140 -0.449 1.00 0.00 C ATOM 0 H ALA A 23 13.818 9.160 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 23 12.949 11.820 -0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.363 12.139 -0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.737 10.681 0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.690 10.532 -0.981 1.00 0.00 H new ATOM 95 N ILE A 24 13.805 13.270 -2.579 1.00 0.00 N ATOM 96 CA ILE A 24 14.081 14.080 -3.759 1.00 0.00 C ATOM 97 C ILE A 24 15.127 15.146 -3.463 1.00 0.00 C ATOM 98 O ILE A 24 14.803 16.227 -2.970 1.00 0.00 O ATOM 99 CB ILE A 24 12.805 14.758 -4.290 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.742 13.708 -4.624 1.00 0.00 C ATOM 101 CG2 ILE A 24 13.123 15.606 -5.513 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.408 14.296 -5.025 1.00 0.00 C ATOM 0 H ILE A 24 13.502 13.803 -1.764 1.00 0.00 H new ATOM 0 HA ILE A 24 14.465 13.403 -4.522 1.00 0.00 H new ATOM 0 HB ILE A 24 12.410 15.412 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.109 13.078 -5.434 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.598 13.062 -3.758 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.210 16.078 -5.876 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.847 16.375 -5.244 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.540 14.973 -6.296 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.707 13.491 -5.246 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.017 14.903 -4.208 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.536 14.919 -5.910 1.00 0.00 H new ATOM 114 N SER A 25 16.383 14.838 -3.767 1.00 0.00 N ATOM 115 CA SER A 25 17.491 15.728 -3.444 1.00 0.00 C ATOM 116 C SER A 25 17.693 16.775 -4.531 1.00 0.00 C ATOM 117 O SER A 25 18.387 17.771 -4.327 1.00 0.00 O ATOM 118 CB SER A 25 18.762 14.927 -3.239 1.00 0.00 C ATOM 119 OG SER A 25 19.214 14.342 -4.429 1.00 0.00 O ATOM 0 H SER A 25 16.659 13.976 -4.238 1.00 0.00 H new ATOM 0 HA SER A 25 17.247 16.250 -2.519 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.539 15.577 -2.837 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.584 14.148 -2.498 1.00 0.00 H new ATOM 0 HG SER A 25 20.035 13.836 -4.254 1.00 0.00 H new ATOM 125 N ASP A 26 17.083 16.543 -5.689 1.00 0.00 N ATOM 126 CA ASP A 26 17.240 17.437 -6.830 1.00 0.00 C ATOM 127 C ASP A 26 16.053 17.332 -7.779 1.00 0.00 C ATOM 128 O ASP A 26 15.271 16.384 -7.706 1.00 0.00 O ATOM 129 CB ASP A 26 18.539 17.128 -7.579 1.00 0.00 C ATOM 130 CG ASP A 26 19.082 18.290 -8.401 1.00 0.00 C ATOM 131 OD1 ASP A 26 18.482 19.338 -8.380 1.00 0.00 O ATOM 132 OD2 ASP A 26 20.168 18.170 -8.916 1.00 0.00 O ATOM 0 H ASP A 26 16.475 15.743 -5.862 1.00 0.00 H new ATOM 0 HA ASP A 26 17.284 18.457 -6.449 1.00 0.00 H new ATOM 0 HB2 ASP A 26 19.297 16.824 -6.857 1.00 0.00 H new ATOM 0 HB3 ASP A 26 18.370 16.278 -8.241 1.00 0.00 H new ATOM 137 N ALA A 27 15.924 18.311 -8.668 1.00 0.00 N ATOM 138 CA ALA A 27 14.839 18.325 -9.641 1.00 0.00 C ATOM 139 C ALA A 27 14.934 17.134 -10.588 1.00 0.00 C ATOM 140 O ALA A 27 13.931 16.696 -11.152 1.00 0.00 O ATOM 141 CB ALA A 27 14.845 19.629 -10.423 1.00 0.00 C ATOM 0 H ALA A 27 16.559 19.106 -8.734 1.00 0.00 H new ATOM 0 HA ALA A 27 13.897 18.247 -9.098 1.00 0.00 H new ATOM 0 HB1 ALA A 27 14.029 19.624 -11.145 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.716 20.466 -9.736 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.794 19.734 -10.949 1.00 0.00 H new ATOM 147 N ALA A 28 16.145 16.615 -10.758 1.00 0.00 N ATOM 148 CA ALA A 28 16.356 15.400 -11.537 1.00 0.00 C ATOM 149 C ALA A 28 15.575 14.230 -10.952 1.00 0.00 C ATOM 150 O ALA A 28 15.180 13.314 -11.673 1.00 0.00 O ATOM 151 CB ALA A 28 17.839 15.069 -11.610 1.00 0.00 C ATOM 0 H ALA A 28 16.997 17.017 -10.366 1.00 0.00 H new ATOM 0 HA ALA A 28 15.987 15.577 -12.547 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.981 14.160 -12.194 1.00 0.00 H new ATOM 0 HB2 ALA A 28 18.373 15.892 -12.085 1.00 0.00 H new ATOM 0 HB3 ALA A 28 18.228 14.917 -10.603 1.00 0.00 H new ATOM 157 N GLN A 29 15.357 14.266 -9.642 1.00 0.00 N ATOM 158 CA GLN A 29 14.653 13.191 -8.954 1.00 0.00 C ATOM 159 C GLN A 29 13.173 13.516 -8.792 1.00 0.00 C ATOM 160 O GLN A 29 12.399 12.699 -8.295 1.00 0.00 O ATOM 161 CB GLN A 29 15.278 12.935 -7.580 1.00 0.00 C ATOM 162 CG GLN A 29 16.737 12.516 -7.628 1.00 0.00 C ATOM 163 CD GLN A 29 17.347 12.382 -6.246 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.636 12.355 -5.238 1.00 0.00 O ATOM 165 NE2 GLN A 29 18.671 12.303 -6.190 1.00 0.00 N ATOM 0 H GLN A 29 15.658 15.029 -9.035 1.00 0.00 H new ATOM 0 HA GLN A 29 14.745 12.292 -9.564 1.00 0.00 H new ATOM 0 HB2 GLN A 29 15.191 13.840 -6.979 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.705 12.159 -7.072 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.822 11.565 -8.153 1.00 0.00 H new ATOM 0 HG3 GLN A 29 17.304 13.249 -8.203 1.00 0.00 H new ATOM 0 HE21 GLN A 29 19.220 12.329 -7.049 1.00 0.00 H new ATOM 0 HE22 GLN A 29 19.139 12.216 -5.288 1.00 0.00 H new ATOM 174 N LEU A 30 12.787 14.715 -9.215 1.00 0.00 N ATOM 175 CA LEU A 30 11.395 15.143 -9.136 1.00 0.00 C ATOM 176 C LEU A 30 10.542 14.443 -10.186 1.00 0.00 C ATOM 177 O LEU A 30 10.833 14.508 -11.380 1.00 0.00 O ATOM 178 CB LEU A 30 11.299 16.666 -9.300 1.00 0.00 C ATOM 179 CG LEU A 30 9.920 17.268 -9.004 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.609 17.157 -7.517 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.893 18.721 -9.452 1.00 0.00 C ATOM 0 H LEU A 30 13.419 15.408 -9.616 1.00 0.00 H new ATOM 0 HA LEU A 30 11.012 14.867 -8.154 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.031 17.133 -8.641 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.579 16.924 -10.321 1.00 0.00 H new ATOM 0 HG LEU A 30 9.158 16.716 -9.554 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.628 17.587 -7.317 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.612 16.108 -7.222 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.365 17.696 -6.946 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.913 19.149 -9.241 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.657 19.282 -8.914 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.090 18.775 -10.523 1.00 0.00 H new ATOM 193 N PRO A 31 9.488 13.773 -9.734 1.00 0.00 N ATOM 194 CA PRO A 31 8.556 13.108 -10.638 1.00 0.00 C ATOM 195 C PRO A 31 7.890 14.108 -11.574 1.00 0.00 C ATOM 196 O PRO A 31 8.112 15.315 -11.469 1.00 0.00 O ATOM 197 CB PRO A 31 7.547 12.432 -9.705 1.00 0.00 C ATOM 198 CG PRO A 31 8.255 12.341 -8.396 1.00 0.00 C ATOM 199 CD PRO A 31 9.121 13.570 -8.324 1.00 0.00 C ATOM 0 HA PRO A 31 9.045 12.390 -11.296 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.630 13.016 -9.621 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.264 11.446 -10.073 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.547 12.310 -7.568 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.855 11.433 -8.336 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.582 14.425 -7.916 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.996 13.415 -7.693 1.00 0.00 H new ATOM 207 N HIS A 32 7.073 13.599 -12.490 1.00 0.00 N ATOM 208 CA HIS A 32 6.386 14.445 -13.458 1.00 0.00 C ATOM 209 C HIS A 32 4.875 14.265 -13.373 1.00 0.00 C ATOM 210 O HIS A 32 4.121 14.916 -14.097 1.00 0.00 O ATOM 211 CB HIS A 32 6.870 14.145 -14.880 1.00 0.00 C ATOM 212 CG HIS A 32 8.341 14.346 -15.069 1.00 0.00 C ATOM 213 ND1 HIS A 32 8.917 15.596 -15.146 1.00 0.00 N ATOM 214 CD2 HIS A 32 9.354 13.456 -15.198 1.00 0.00 C ATOM 215 CE1 HIS A 32 10.222 15.467 -15.314 1.00 0.00 C ATOM 216 NE2 HIS A 32 10.512 14.179 -15.348 1.00 0.00 N ATOM 0 H HIS A 32 6.871 12.604 -12.582 1.00 0.00 H new ATOM 0 HA HIS A 32 6.623 15.481 -13.216 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.618 13.115 -15.130 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.332 14.784 -15.580 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.267 12.380 -15.185 1.00 0.00 H new ATOM 0 HE1 HIS A 32 10.930 16.277 -15.408 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.445 13.785 -15.467 1.00 0.00 H new ATOM 224 N ASP A 33 4.440 13.376 -12.486 1.00 0.00 N ATOM 225 CA ASP A 33 3.018 13.113 -12.301 1.00 0.00 C ATOM 226 C ASP A 33 2.631 13.186 -10.830 1.00 0.00 C ATOM 227 O ASP A 33 1.549 12.747 -10.439 1.00 0.00 O ATOM 228 CB ASP A 33 2.647 11.742 -12.875 1.00 0.00 C ATOM 229 CG ASP A 33 3.301 10.566 -12.164 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.988 10.788 -11.196 1.00 0.00 O ATOM 231 OD2 ASP A 33 2.983 9.448 -12.494 1.00 0.00 O ATOM 0 H ASP A 33 5.052 12.826 -11.884 1.00 0.00 H new ATOM 0 HA ASP A 33 2.464 13.883 -12.838 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.565 11.623 -12.829 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.926 11.715 -13.928 1.00 0.00 H new ATOM 236 N TYR A 34 3.522 13.743 -10.016 1.00 0.00 N ATOM 237 CA TYR A 34 3.299 13.827 -8.578 1.00 0.00 C ATOM 238 C TYR A 34 2.214 14.845 -8.248 1.00 0.00 C ATOM 239 O TYR A 34 1.892 15.709 -9.061 1.00 0.00 O ATOM 240 CB TYR A 34 4.597 14.191 -7.855 1.00 0.00 C ATOM 241 CG TYR A 34 5.040 15.620 -8.073 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.485 16.659 -7.340 1.00 0.00 C ATOM 243 CD2 TYR A 34 6.015 15.927 -9.011 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.885 17.967 -7.536 1.00 0.00 C ATOM 245 CE2 TYR A 34 6.425 17.231 -9.215 1.00 0.00 C ATOM 246 CZ TYR A 34 5.858 18.249 -8.475 1.00 0.00 C ATOM 247 OH TYR A 34 6.262 19.549 -8.674 1.00 0.00 O ATOM 0 H TYR A 34 4.406 14.143 -10.329 1.00 0.00 H new ATOM 0 HA TYR A 34 2.965 12.848 -8.235 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.466 14.021 -6.786 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.388 13.521 -8.190 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.726 16.441 -6.603 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.461 15.133 -9.592 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.440 18.764 -6.959 1.00 0.00 H new ATOM 0 HE2 TYR A 34 7.185 17.452 -9.950 1.00 0.00 H new ATOM 0 HH TYR A 34 6.169 20.052 -7.838 1.00 0.00 H new ATOM 257 N CYS A 35 1.654 14.735 -7.047 1.00 0.00 N ATOM 258 CA CYS A 35 0.729 15.742 -6.539 1.00 0.00 C ATOM 259 C CYS A 35 1.125 16.198 -5.140 1.00 0.00 C ATOM 260 O CYS A 35 1.829 15.489 -4.422 1.00 0.00 O ATOM 261 CB CYS A 35 -0.602 14.990 -6.504 1.00 0.00 C ATOM 262 SG CYS A 35 -1.214 14.474 -8.125 1.00 0.00 S ATOM 0 H CYS A 35 1.825 13.959 -6.408 1.00 0.00 H new ATOM 0 HA CYS A 35 0.705 16.647 -7.146 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.490 14.107 -5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.352 15.625 -6.032 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.343 13.845 -7.983 1.00 0.00 H new ATOM 268 N THR A 36 0.669 17.387 -4.761 1.00 0.00 N ATOM 269 CA THR A 36 1.025 17.967 -3.471 1.00 0.00 C ATOM 270 C THR A 36 -0.215 18.250 -2.633 1.00 0.00 C ATOM 271 O THR A 36 -1.181 18.842 -3.116 1.00 0.00 O ATOM 272 CB THR A 36 1.825 19.271 -3.640 1.00 0.00 C ATOM 273 OG1 THR A 36 3.015 19.010 -4.396 1.00 0.00 O ATOM 274 CG2 THR A 36 2.206 19.843 -2.283 1.00 0.00 C ATOM 0 H THR A 36 0.052 17.968 -5.329 1.00 0.00 H new ATOM 0 HA THR A 36 1.647 17.233 -2.958 1.00 0.00 H new ATOM 0 HB THR A 36 1.203 19.995 -4.166 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.523 19.841 -4.504 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.771 20.765 -2.422 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.303 20.054 -1.711 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.818 19.121 -1.742 1.00 0.00 H new HETATM 282 N TPO A 37 -0.184 17.823 -1.375 1.00 0.00 N HETATM 283 CA TPO A 37 -1.304 18.032 -0.466 1.00 0.00 C HETATM 284 CB TPO A 37 -1.344 16.961 0.639 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.254 15.568 0.035 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.246 17.159 1.539 1.00 0.00 O HETATM 287 P TPO A 37 -0.303 16.576 3.043 1.00 0.00 P HETATM 288 O1P TPO A 37 1.028 16.962 3.738 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.463 15.037 2.933 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.524 17.228 3.743 1.00 0.00 O HETATM 291 C TPO A 37 -1.239 19.410 0.179 1.00 0.00 C HETATM 292 O TPO A 37 -0.200 20.069 0.157 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.094 15.410 -0.641 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.320 15.471 -0.518 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.284 14.824 0.831 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.287 17.052 1.179 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.212 17.956 -1.065 1.00 0.00 H new HETATM 0 H TPO A 37 0.452 17.039 -1.229 1.00 0.00 H new ATOM 299 N PRO A 38 -2.357 19.843 0.754 1.00 0.00 N ATOM 300 CA PRO A 38 -2.441 21.159 1.374 1.00 0.00 C ATOM 301 C PRO A 38 -1.352 21.343 2.424 1.00 0.00 C ATOM 302 O PRO A 38 -0.874 22.455 2.648 1.00 0.00 O ATOM 303 CB PRO A 38 -3.845 21.196 1.987 1.00 0.00 C ATOM 304 CG PRO A 38 -4.644 20.265 1.141 1.00 0.00 C ATOM 305 CD PRO A 38 -3.697 19.156 0.764 1.00 0.00 C ATOM 0 HA PRO A 38 -2.287 21.971 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.832 20.875 3.028 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.260 22.204 1.969 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.505 19.878 1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.029 20.771 0.256 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.726 18.338 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.940 18.731 -0.210 1.00 0.00 H new ATOM 313 N GLY A 39 -0.963 20.246 3.064 1.00 0.00 N ATOM 314 CA GLY A 39 0.092 20.279 4.070 1.00 0.00 C ATOM 315 C GLY A 39 1.444 20.588 3.439 1.00 0.00 C ATOM 316 O GLY A 39 2.316 21.181 4.075 1.00 0.00 O ATOM 0 H GLY A 39 -1.363 19.322 2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.142 21.032 4.822 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.138 19.319 4.584 1.00 0.00 H new ATOM 320 N GLY A 40 1.613 20.182 2.185 1.00 0.00 N ATOM 321 CA GLY A 40 2.829 20.482 1.439 1.00 0.00 C ATOM 322 C GLY A 40 3.711 19.247 1.304 1.00 0.00 C ATOM 323 O GLY A 40 4.936 19.337 1.372 1.00 0.00 O ATOM 0 H GLY A 40 0.922 19.643 1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.568 20.856 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.382 21.274 1.944 1.00 0.00 H new ATOM 327 N THR A 41 3.079 18.094 1.113 1.00 0.00 N ATOM 328 CA THR A 41 3.807 16.846 0.914 1.00 0.00 C ATOM 329 C THR A 41 3.535 16.265 -0.468 1.00 0.00 C ATOM 330 O THR A 41 2.388 16.198 -0.909 1.00 0.00 O ATOM 331 CB THR A 41 3.436 15.800 1.981 1.00 0.00 C ATOM 332 OG1 THR A 41 3.753 16.309 3.284 1.00 0.00 O ATOM 333 CG2 THR A 41 4.201 14.506 1.748 1.00 0.00 C ATOM 0 H THR A 41 2.064 17.998 1.092 1.00 0.00 H new ATOM 0 HA THR A 41 4.867 17.083 1.003 1.00 0.00 H new ATOM 0 HB THR A 41 2.367 15.597 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.933 16.620 3.722 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.926 13.778 2.512 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.954 14.110 0.763 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.272 14.702 1.802 1.00 0.00 H new ATOM 341 N LEU A 42 4.598 15.844 -1.146 1.00 0.00 N ATOM 342 CA LEU A 42 4.476 15.264 -2.478 1.00 0.00 C ATOM 343 C LEU A 42 4.137 13.781 -2.404 1.00 0.00 C ATOM 344 O LEU A 42 4.620 13.067 -1.524 1.00 0.00 O ATOM 345 CB LEU A 42 5.773 15.477 -3.269 1.00 0.00 C ATOM 346 CG LEU A 42 5.846 16.788 -4.062 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.889 17.973 -3.107 1.00 0.00 C ATOM 348 CD2 LEU A 42 7.075 16.772 -4.958 1.00 0.00 C ATOM 0 H LEU A 42 5.554 15.894 -0.794 1.00 0.00 H new ATOM 0 HA LEU A 42 3.659 15.769 -2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.613 15.444 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.898 14.645 -3.961 1.00 0.00 H new ATOM 0 HG LEU A 42 4.958 16.886 -4.687 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.941 18.899 -3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.990 17.977 -2.491 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.767 17.892 -2.467 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.127 17.704 -5.521 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.971 16.668 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.010 15.933 -5.650 1.00 0.00 H new ATOM 360 N PHE A 43 3.305 13.322 -3.332 1.00 0.00 N ATOM 361 CA PHE A 43 2.977 11.905 -3.434 1.00 0.00 C ATOM 362 C PHE A 43 2.617 11.524 -4.864 1.00 0.00 C ATOM 363 O PHE A 43 2.184 12.366 -5.650 1.00 0.00 O ATOM 364 CB PHE A 43 1.825 11.554 -2.490 1.00 0.00 C ATOM 365 CG PHE A 43 0.504 12.139 -2.903 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.171 13.444 -2.569 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.409 11.387 -3.628 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.043 13.984 -2.946 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.624 11.925 -4.007 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.941 13.222 -3.666 1.00 0.00 C ATOM 0 H PHE A 43 2.845 13.912 -4.025 1.00 0.00 H new ATOM 0 HA PHE A 43 3.860 11.336 -3.143 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.730 10.470 -2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.070 11.904 -1.487 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.870 14.045 -2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.167 10.370 -3.899 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.289 15.001 -2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.326 11.328 -4.571 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.891 13.642 -3.962 1.00 0.00 H new ATOM 380 N SER A 44 2.798 10.250 -5.195 1.00 0.00 N ATOM 381 CA SER A 44 2.352 9.721 -6.479 1.00 0.00 C ATOM 382 C SER A 44 1.992 8.246 -6.371 1.00 0.00 C ATOM 383 O SER A 44 2.673 7.478 -5.693 1.00 0.00 O ATOM 384 CB SER A 44 3.426 9.927 -7.529 1.00 0.00 C ATOM 385 OG SER A 44 3.012 9.497 -8.797 1.00 0.00 O ATOM 0 H SER A 44 3.251 9.564 -4.591 1.00 0.00 H new ATOM 0 HA SER A 44 1.455 10.264 -6.777 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.691 10.983 -7.573 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.326 9.384 -7.238 1.00 0.00 H new ATOM 0 HG SER A 44 3.440 10.048 -9.485 1.00 0.00 H new ATOM 391 N THR A 45 0.915 7.855 -7.045 1.00 0.00 N ATOM 392 CA THR A 45 0.469 6.466 -7.038 1.00 0.00 C ATOM 393 C THR A 45 0.585 5.843 -8.423 1.00 0.00 C ATOM 394 O THR A 45 0.063 6.379 -9.400 1.00 0.00 O ATOM 395 CB THR A 45 -0.986 6.342 -6.551 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.096 6.878 -5.226 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.424 4.886 -6.543 1.00 0.00 C ATOM 0 H THR A 45 0.335 8.481 -7.603 1.00 0.00 H new ATOM 0 HA THR A 45 1.120 5.931 -6.347 1.00 0.00 H new ATOM 0 HB THR A 45 -1.630 6.900 -7.231 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.023 6.800 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.455 4.818 -6.196 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.353 4.479 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.778 4.315 -5.876 1.00 0.00 H new HETATM 405 N TPO A 46 1.273 4.709 -8.500 1.00 0.00 N HETATM 406 CA TPO A 46 1.527 4.053 -9.778 1.00 0.00 C HETATM 407 CB TPO A 46 2.867 3.295 -9.767 1.00 0.00 C HETATM 408 CG2 TPO A 46 3.979 4.183 -9.230 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.753 2.128 -8.942 1.00 0.00 O HETATM 410 P TPO A 46 3.732 0.865 -9.168 1.00 0.00 P HETATM 411 O1P TPO A 46 3.342 -0.212 -8.121 1.00 0.00 O HETATM 412 O2P TPO A 46 5.184 1.365 -8.959 1.00 0.00 O HETATM 413 O3P TPO A 46 3.505 0.360 -10.616 1.00 0.00 O HETATM 414 C TPO A 46 0.409 3.081 -10.130 1.00 0.00 C HETATM 415 O TPO A 46 -0.398 2.712 -9.275 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.078 5.065 -9.862 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.739 4.491 -8.212 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.918 3.630 -9.230 1.00 0.00 H new HETATM 0 HB TPO A 46 3.110 3.004 -10.789 1.00 0.00 H new HETATM 0 HA TPO A 46 1.571 4.840 -10.531 1.00 0.00 H new HETATM 0 H TPO A 46 1.950 4.627 -7.741 1.00 0.00 H new ATOM 422 N PRO A 47 0.365 2.669 -11.392 1.00 0.00 N ATOM 423 CA PRO A 47 -0.707 1.809 -11.881 1.00 0.00 C ATOM 424 C PRO A 47 -0.793 0.522 -11.070 1.00 0.00 C ATOM 425 O PRO A 47 -1.865 -0.068 -10.936 1.00 0.00 O ATOM 426 CB PRO A 47 -0.338 1.546 -13.344 1.00 0.00 C ATOM 427 CG PRO A 47 0.460 2.739 -13.746 1.00 0.00 C ATOM 428 CD PRO A 47 1.249 3.123 -12.523 1.00 0.00 C ATOM 0 HA PRO A 47 -1.692 2.266 -11.787 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.240 0.628 -13.449 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.227 1.436 -13.964 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.120 2.507 -14.582 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.188 3.555 -14.068 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.221 2.630 -12.499 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.435 4.196 -12.484 1.00 0.00 H new ATOM 436 N GLY A 48 0.342 0.091 -10.530 1.00 0.00 N ATOM 437 CA GLY A 48 0.399 -1.131 -9.738 1.00 0.00 C ATOM 438 C GLY A 48 -0.418 -0.996 -8.459 1.00 0.00 C ATOM 439 O GLY A 48 -0.890 -1.989 -7.905 1.00 0.00 O ATOM 0 H GLY A 48 1.236 0.571 -10.627 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.022 -1.967 -10.327 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.435 -1.358 -9.489 1.00 0.00 H new ATOM 443 N GLY A 49 -0.580 0.238 -7.994 1.00 0.00 N ATOM 444 CA GLY A 49 -1.393 0.511 -6.816 1.00 0.00 C ATOM 445 C GLY A 49 -0.528 0.921 -5.632 1.00 0.00 C ATOM 446 O GLY A 49 -1.023 1.091 -4.518 1.00 0.00 O ATOM 0 H GLY A 49 -0.158 1.065 -8.416 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.107 1.304 -7.040 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.972 -0.376 -6.557 1.00 0.00 H new ATOM 450 N THR A 50 0.768 1.080 -5.880 1.00 0.00 N ATOM 451 CA THR A 50 1.706 1.473 -4.835 1.00 0.00 C ATOM 452 C THR A 50 1.681 2.979 -4.611 1.00 0.00 C ATOM 453 O THR A 50 1.777 3.759 -5.560 1.00 0.00 O ATOM 454 CB THR A 50 3.144 1.038 -5.174 1.00 0.00 C ATOM 455 OG1 THR A 50 3.197 -0.389 -5.302 1.00 0.00 O ATOM 456 CG2 THR A 50 4.105 1.481 -4.081 1.00 0.00 C ATOM 0 H THR A 50 1.193 0.942 -6.797 1.00 0.00 H new ATOM 0 HA THR A 50 1.389 0.968 -3.922 1.00 0.00 H new ATOM 0 HB THR A 50 3.437 1.505 -6.114 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.254 -0.631 -6.250 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.117 1.166 -4.336 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.076 2.567 -3.989 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.812 1.028 -3.134 1.00 0.00 H new ATOM 464 N ARG A 51 1.551 3.384 -3.353 1.00 0.00 N ATOM 465 CA ARG A 51 1.515 4.798 -3.002 1.00 0.00 C ATOM 466 C ARG A 51 2.875 5.281 -2.515 1.00 0.00 C ATOM 467 O ARG A 51 3.343 4.877 -1.450 1.00 0.00 O ATOM 468 CB ARG A 51 0.419 5.112 -1.994 1.00 0.00 C ATOM 469 CG ARG A 51 -0.993 4.812 -2.471 1.00 0.00 C ATOM 470 CD ARG A 51 -2.044 5.020 -1.441 1.00 0.00 C ATOM 471 NE ARG A 51 -3.391 4.697 -1.882 1.00 0.00 N ATOM 472 CZ ARG A 51 -4.497 4.836 -1.125 1.00 0.00 C ATOM 473 NH1 ARG A 51 -4.420 5.254 0.119 1.00 0.00 N ATOM 474 NH2 ARG A 51 -5.663 4.518 -1.659 1.00 0.00 N ATOM 0 H ARG A 51 1.469 2.751 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 51 1.273 5.347 -3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.608 4.543 -1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.481 6.167 -1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.215 5.443 -3.332 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.036 3.778 -2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.805 4.412 -0.568 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.020 6.061 -1.120 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.507 4.340 -2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.512 5.479 0.526 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.268 5.353 0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.708 4.178 -2.620 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.518 4.613 -1.111 1.00 0.00 H new ATOM 488 N ILE A 52 3.507 6.146 -3.300 1.00 0.00 N ATOM 489 CA ILE A 52 4.839 6.642 -2.979 1.00 0.00 C ATOM 490 C ILE A 52 4.776 8.044 -2.386 1.00 0.00 C ATOM 491 O ILE A 52 4.328 8.985 -3.041 1.00 0.00 O ATOM 492 CB ILE A 52 5.751 6.661 -4.219 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.892 5.250 -4.798 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.116 7.234 -3.868 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.578 5.209 -6.144 1.00 0.00 C ATOM 0 H ILE A 52 3.117 6.519 -4.165 1.00 0.00 H new ATOM 0 HA ILE A 52 5.259 5.957 -2.243 1.00 0.00 H new ATOM 0 HB ILE A 52 5.295 7.301 -4.975 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.453 4.634 -4.096 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.901 4.805 -4.892 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.748 7.240 -4.756 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.999 8.253 -3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.581 6.620 -3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.641 4.177 -6.489 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.006 5.797 -6.862 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.582 5.623 -6.053 1.00 0.00 H new ATOM 507 N ILE A 53 5.226 8.177 -1.143 1.00 0.00 N ATOM 508 CA ILE A 53 5.347 9.483 -0.508 1.00 0.00 C ATOM 509 C ILE A 53 6.757 10.043 -0.661 1.00 0.00 C ATOM 510 O ILE A 53 7.741 9.347 -0.413 1.00 0.00 O ATOM 511 CB ILE A 53 4.991 9.419 0.989 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.541 8.963 1.173 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.214 10.772 1.648 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.183 8.631 2.603 1.00 0.00 C ATOM 0 H ILE A 53 5.513 7.395 -0.555 1.00 0.00 H new ATOM 0 HA ILE A 53 4.641 10.143 -1.012 1.00 0.00 H new ATOM 0 HB ILE A 53 5.645 8.692 1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.875 9.748 0.814 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.364 8.086 0.551 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.957 10.708 2.705 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.261 11.059 1.545 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.584 11.520 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.141 8.316 2.653 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.823 7.825 2.961 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.326 9.512 3.228 1.00 0.00 H new ATOM 526 N TYR A 54 6.846 11.303 -1.070 1.00 0.00 N ATOM 527 CA TYR A 54 8.124 11.900 -1.442 1.00 0.00 C ATOM 528 C TYR A 54 8.601 12.884 -0.383 1.00 0.00 C ATOM 529 O TYR A 54 7.834 13.723 0.090 1.00 0.00 O ATOM 530 CB TYR A 54 8.013 12.600 -2.799 1.00 0.00 C ATOM 531 CG TYR A 54 7.785 11.658 -3.960 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.844 10.973 -4.538 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.514 11.456 -4.474 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.643 10.111 -5.598 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.300 10.595 -5.534 1.00 0.00 C ATOM 536 CZ TYR A 54 7.368 9.925 -6.094 1.00 0.00 C ATOM 537 OH TYR A 54 7.162 9.068 -7.150 1.00 0.00 O ATOM 0 H TYR A 54 6.047 11.932 -1.153 1.00 0.00 H new ATOM 0 HA TYR A 54 8.858 11.098 -1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.193 13.318 -2.760 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.926 13.168 -2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.843 11.116 -4.152 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.676 11.980 -4.039 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.478 9.585 -6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.303 10.448 -5.921 1.00 0.00 H new ATOM 0 HH TYR A 54 7.833 8.354 -7.127 1.00 0.00 H new ATOM 547 N ASP A 55 9.873 12.776 -0.014 1.00 0.00 N ATOM 548 CA ASP A 55 10.495 13.745 0.883 1.00 0.00 C ATOM 549 C ASP A 55 11.461 14.650 0.131 1.00 0.00 C ATOM 550 O ASP A 55 12.600 14.270 -0.140 1.00 0.00 O ATOM 551 CB ASP A 55 11.224 13.028 2.023 1.00 0.00 C ATOM 552 CG ASP A 55 11.872 13.961 3.037 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.849 15.149 2.823 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.244 13.494 4.088 1.00 0.00 O ATOM 0 H ASP A 55 10.494 12.028 -0.322 1.00 0.00 H new ATOM 0 HA ASP A 55 9.704 14.366 1.304 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.516 12.382 2.542 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.992 12.382 1.598 1.00 0.00 H new ATOM 559 N ARG A 56 10.999 15.850 -0.206 1.00 0.00 N ATOM 560 CA ARG A 56 11.780 16.768 -1.026 1.00 0.00 C ATOM 561 C ARG A 56 12.761 17.568 -0.178 1.00 0.00 C ATOM 562 O ARG A 56 12.443 17.971 0.941 1.00 0.00 O ATOM 563 CB ARG A 56 10.897 17.682 -1.864 1.00 0.00 C ATOM 564 CG ARG A 56 11.606 18.379 -3.014 1.00 0.00 C ATOM 565 CD ARG A 56 10.729 19.250 -3.836 1.00 0.00 C ATOM 566 NE ARG A 56 10.338 20.493 -3.189 1.00 0.00 N ATOM 567 CZ ARG A 56 9.468 21.383 -3.704 1.00 0.00 C ATOM 568 NH1 ARG A 56 8.924 21.192 -4.886 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.192 22.467 -2.999 1.00 0.00 N ATOM 0 H ARG A 56 10.087 16.209 0.077 1.00 0.00 H new ATOM 0 HA ARG A 56 12.358 16.161 -1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.071 17.096 -2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.461 18.439 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.421 18.981 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.056 17.624 -3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.243 19.486 -4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.830 18.694 -4.100 1.00 0.00 H new ATOM 0 HE ARG A 56 10.752 20.706 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.159 20.360 -5.427 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.267 21.876 -5.262 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.634 22.611 -2.091 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.537 23.159 -3.363 1.00 0.00 H new ATOM 583 N LYS A 57 13.954 17.794 -0.716 1.00 0.00 N ATOM 584 CA LYS A 57 14.946 18.636 -0.057 1.00 0.00 C ATOM 585 C LYS A 57 14.342 19.969 0.365 1.00 0.00 C ATOM 586 O LYS A 57 14.634 20.478 1.447 1.00 0.00 O ATOM 587 CB LYS A 57 16.146 18.868 -0.976 1.00 0.00 C ATOM 588 CG LYS A 57 17.235 19.748 -0.377 1.00 0.00 C ATOM 589 CD LYS A 57 18.420 19.883 -1.322 1.00 0.00 C ATOM 590 CE LYS A 57 19.493 20.790 -0.739 1.00 0.00 C ATOM 591 NZ LYS A 57 20.665 20.920 -1.647 1.00 0.00 N ATOM 0 H LYS A 57 14.258 17.405 -1.609 1.00 0.00 H new ATOM 0 HA LYS A 57 15.283 18.116 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.579 17.903 -1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 57 15.796 19.323 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 57 16.828 20.735 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 57 17.569 19.323 0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 57 18.843 18.898 -1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.082 20.284 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 57 19.070 21.776 -0.549 1.00 0.00 H new ATOM 0 HE3 LYS A 57 19.821 20.393 0.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.373 21.546 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.085 19.982 -1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 20.358 21.323 -2.555 1.00 0.00 H new ATOM 605 N PHE A 58 13.500 20.530 -0.495 1.00 0.00 N ATOM 606 CA PHE A 58 12.831 21.792 -0.201 1.00 0.00 C ATOM 607 C PHE A 58 11.334 21.590 -0.006 1.00 0.00 C ATOM 608 O PHE A 58 10.526 22.421 -0.423 1.00 0.00 O ATOM 609 CB PHE A 58 13.085 22.804 -1.319 1.00 0.00 C ATOM 610 CG PHE A 58 14.538 23.120 -1.533 1.00 0.00 C ATOM 611 CD1 PHE A 58 15.235 23.901 -0.625 1.00 0.00 C ATOM 612 CD2 PHE A 58 15.211 22.634 -2.644 1.00 0.00 C ATOM 613 CE1 PHE A 58 16.571 24.192 -0.820 1.00 0.00 C ATOM 614 CE2 PHE A 58 16.548 22.923 -2.843 1.00 0.00 C ATOM 615 CZ PHE A 58 17.228 23.702 -1.931 1.00 0.00 C ATOM 0 H PHE A 58 13.264 20.130 -1.403 1.00 0.00 H new ATOM 0 HA PHE A 58 13.245 22.181 0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 58 12.666 22.417 -2.248 1.00 0.00 H new ATOM 0 HB3 PHE A 58 12.552 23.727 -1.089 1.00 0.00 H new ATOM 0 HD1 PHE A 58 14.727 24.287 0.246 1.00 0.00 H new ATOM 0 HD2 PHE A 58 14.684 22.023 -3.362 1.00 0.00 H new ATOM 0 HE1 PHE A 58 17.101 24.802 -0.104 1.00 0.00 H new ATOM 0 HE2 PHE A 58 17.060 22.539 -3.713 1.00 0.00 H new ATOM 0 HZ PHE A 58 18.273 23.928 -2.085 1.00 0.00 H new ATOM 625 N LEU A 59 10.969 20.482 0.630 1.00 0.00 N ATOM 626 CA LEU A 59 9.566 20.143 0.835 1.00 0.00 C ATOM 627 C LEU A 59 8.858 21.205 1.666 1.00 0.00 C ATOM 628 O LEU A 59 9.383 21.664 2.681 1.00 0.00 O ATOM 629 CB LEU A 59 9.445 18.770 1.508 1.00 0.00 C ATOM 630 CG LEU A 59 8.034 18.168 1.515 1.00 0.00 C ATOM 631 CD1 LEU A 59 7.600 17.841 0.093 1.00 0.00 C ATOM 632 CD2 LEU A 59 8.018 16.919 2.384 1.00 0.00 C ATOM 0 H LEU A 59 11.627 19.803 1.013 1.00 0.00 H new ATOM 0 HA LEU A 59 9.082 20.103 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 59 10.117 18.075 1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.791 18.856 2.538 1.00 0.00 H new ATOM 0 HG LEU A 59 7.332 18.892 1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.597 17.414 0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.598 18.752 -0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.294 17.122 -0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 59 7.015 16.492 2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.722 16.189 1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.306 17.181 3.402 1.00 0.00 H new ATOM 644 N LEU A 60 7.664 21.592 1.231 1.00 0.00 N ATOM 645 CA LEU A 60 6.876 22.592 1.942 1.00 0.00 C ATOM 646 C LEU A 60 6.568 22.140 3.364 1.00 0.00 C ATOM 647 O LEU A 60 6.672 22.921 4.310 1.00 0.00 O ATOM 648 CB LEU A 60 5.576 22.882 1.181 1.00 0.00 C ATOM 649 CG LEU A 60 5.751 23.624 -0.150 1.00 0.00 C ATOM 650 CD1 LEU A 60 4.425 23.677 -0.896 1.00 0.00 C ATOM 651 CD2 LEU A 60 6.277 25.027 0.115 1.00 0.00 C ATOM 0 H LEU A 60 7.220 21.228 0.388 1.00 0.00 H new ATOM 0 HA LEU A 60 7.464 23.508 2.000 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.068 21.937 0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.921 23.470 1.823 1.00 0.00 H new ATOM 0 HG LEU A 60 6.471 23.091 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.559 24.206 -1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 60 4.078 22.663 -1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.687 24.201 -0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 60 6.401 25.554 -0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.569 25.569 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 60 7.239 24.965 0.625 1.00 0.00 H new ATOM 663 N ASP A 61 6.189 20.874 3.509 1.00 0.00 N ATOM 664 CA ASP A 61 5.961 20.288 4.824 1.00 0.00 C ATOM 665 C ASP A 61 7.274 19.874 5.476 1.00 0.00 C ATOM 666 O ASP A 61 7.689 18.720 5.379 1.00 0.00 O ATOM 667 CB ASP A 61 5.023 19.083 4.719 1.00 0.00 C ATOM 668 CG ASP A 61 4.625 18.478 6.058 1.00 0.00 C ATOM 669 OD1 ASP A 61 5.078 18.966 7.067 1.00 0.00 O ATOM 670 OD2 ASP A 61 3.754 17.642 6.074 1.00 0.00 O ATOM 0 H ASP A 61 6.033 20.234 2.730 1.00 0.00 H new ATOM 0 HA ASP A 61 5.493 21.047 5.451 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.120 19.386 4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 61 5.505 18.314 4.115 1.00 0.00 H new ATOM 675 N ARG A 62 7.923 20.823 6.142 1.00 0.00 N ATOM 676 CA ARG A 62 9.188 20.557 6.816 1.00 0.00 C ATOM 677 C ARG A 62 8.963 19.860 8.152 1.00 0.00 C ATOM 678 O ARG A 62 8.754 18.678 8.184 1.00 0.00 O ATOM 679 CB ARG A 62 10.027 21.816 6.980 1.00 0.00 C ATOM 680 CG ARG A 62 10.518 22.430 5.680 1.00 0.00 C ATOM 681 CD ARG A 62 11.273 23.699 5.848 1.00 0.00 C ATOM 682 NE ARG A 62 10.467 24.826 6.285 1.00 0.00 N ATOM 683 CZ ARG A 62 10.965 26.004 6.712 1.00 0.00 C ATOM 684 NH1 ARG A 62 12.263 26.199 6.796 1.00 0.00 N ATOM 685 NH2 ARG A 62 10.115 26.950 7.067 1.00 0.00 N ATOM 686 OXT ARG A 62 8.996 20.491 9.172 1.00 0.00 O ATOM 0 H ARG A 62 7.593 21.784 6.229 1.00 0.00 H new ATOM 0 HA ARG A 62 9.756 19.881 6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 62 9.439 22.560 7.517 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.890 21.582 7.603 1.00 0.00 H new ATOM 0 HG2 ARG A 62 11.154 21.708 5.169 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.661 22.614 5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 62 12.073 23.538 6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.747 23.953 4.900 1.00 0.00 H new ATOM 0 HE ARG A 62 9.453 24.719 6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 62 12.909 25.453 6.536 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.624 27.096 7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.111 26.779 7.014 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.463 27.851 7.394 1.00 0.00 H new TER 700 ARG A 62