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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 44 SER OG : rot 148:sc= 0.72 USER MOD Set 1.3: A 54 TYR OH : rot 159:sc= 0.82 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 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0698 X(o=-0.07,f=-0.17) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 99:sc= 0.87 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 103:sc= 0.645 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.000 0.000 0.000 1.00 0.00 N ATOM 2 CA PRO A 18 1.458 0.000 0.000 1.00 0.00 C ATOM 3 C PRO A 18 2.009 1.420 0.000 1.00 0.00 C ATOM 4 O PRO A 18 1.604 2.253 -0.810 1.00 0.00 O ATOM 5 CB PRO A 18 1.832 -0.764 -1.274 1.00 0.00 C ATOM 6 CG PRO A 18 0.594 -1.510 -1.638 1.00 0.00 C ATOM 7 CD PRO A 18 -0.545 -0.627 -1.202 1.00 0.00 C ATOM 0 HA PRO A 18 1.880 -0.465 0.891 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.134 -0.084 -2.070 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.667 -1.442 -1.100 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.553 -1.704 -2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.556 -2.477 -1.137 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.806 0.108 -1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.448 -1.200 -0.990 1.00 0.00 H new ATOM 17 N THR A 19 2.935 1.690 0.914 1.00 0.00 N ATOM 18 CA THR A 19 3.543 3.011 1.022 1.00 0.00 C ATOM 19 C THR A 19 5.048 2.945 0.795 1.00 0.00 C ATOM 20 O THR A 19 5.752 2.184 1.458 1.00 0.00 O ATOM 21 CB THR A 19 3.268 3.649 2.396 1.00 0.00 C ATOM 22 OG1 THR A 19 1.854 3.787 2.588 1.00 0.00 O ATOM 23 CG2 THR A 19 3.924 5.018 2.489 1.00 0.00 C ATOM 0 H THR A 19 3.281 1.011 1.591 1.00 0.00 H new ATOM 0 HA THR A 19 3.089 3.630 0.248 1.00 0.00 H new ATOM 0 HB THR A 19 3.685 3.004 3.169 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.681 4.192 3.464 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.719 5.454 3.467 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.001 4.915 2.356 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.523 5.667 1.711 1.00 0.00 H new ATOM 31 N ARG A 20 5.535 3.748 -0.144 1.00 0.00 N ATOM 32 CA ARG A 20 6.964 3.815 -0.429 1.00 0.00 C ATOM 33 C ARG A 20 7.540 5.171 -0.042 1.00 0.00 C ATOM 34 O ARG A 20 7.002 6.214 -0.414 1.00 0.00 O ATOM 35 CB ARG A 20 7.277 3.470 -1.878 1.00 0.00 C ATOM 36 CG ARG A 20 8.754 3.502 -2.238 1.00 0.00 C ATOM 37 CD ARG A 20 9.050 3.123 -3.643 1.00 0.00 C ATOM 38 NE ARG A 20 10.461 3.155 -3.991 1.00 0.00 N ATOM 39 CZ ARG A 20 10.950 2.926 -5.226 1.00 0.00 C ATOM 40 NH1 ARG A 20 10.152 2.610 -6.222 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.257 3.002 -5.404 1.00 0.00 N ATOM 0 H ARG A 20 4.961 4.362 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 20 7.449 3.058 0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.887 2.475 -2.092 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.745 4.167 -2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.138 4.506 -2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.293 2.829 -1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.667 2.119 -3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.509 3.795 -4.309 1.00 0.00 H new ATOM 0 HE ARG A 20 11.128 3.366 -3.248 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.147 2.535 -6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.538 2.440 -7.151 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.866 3.229 -4.618 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.657 2.834 -6.327 1.00 0.00 H new ATOM 55 N THR A 21 8.636 5.150 0.708 1.00 0.00 N ATOM 56 CA THR A 21 9.293 6.378 1.139 1.00 0.00 C ATOM 57 C THR A 21 10.475 6.715 0.239 1.00 0.00 C ATOM 58 O THR A 21 11.461 5.979 0.191 1.00 0.00 O ATOM 59 CB THR A 21 9.784 6.275 2.596 1.00 0.00 C ATOM 60 OG1 THR A 21 8.666 6.047 3.464 1.00 0.00 O ATOM 61 CG2 THR A 21 10.491 7.556 3.012 1.00 0.00 C ATOM 0 H THR A 21 9.089 4.295 1.030 1.00 0.00 H new ATOM 0 HA THR A 21 8.550 7.172 1.071 1.00 0.00 H new ATOM 0 HB THR A 21 10.486 5.444 2.670 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.979 5.980 4.390 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.831 7.465 4.044 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.348 7.726 2.361 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.801 8.396 2.930 1.00 0.00 H new ATOM 69 N VAL A 22 10.370 7.832 -0.473 1.00 0.00 N ATOM 70 CA VAL A 22 11.462 8.312 -1.310 1.00 0.00 C ATOM 71 C VAL A 22 11.868 9.730 -0.927 1.00 0.00 C ATOM 72 O VAL A 22 11.025 10.621 -0.824 1.00 0.00 O ATOM 73 CB VAL A 22 11.085 8.283 -2.803 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.220 8.839 -3.650 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.742 6.867 -3.239 1.00 0.00 C ATOM 0 H VAL A 22 9.538 8.422 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 22 12.303 7.639 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 22 10.206 8.911 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.936 8.811 -4.702 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.422 9.869 -3.356 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.115 8.236 -3.499 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.478 6.866 -4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.603 6.218 -3.079 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.898 6.501 -2.654 1.00 0.00 H new ATOM 85 N ALA A 23 13.164 9.932 -0.716 1.00 0.00 N ATOM 86 CA ALA A 23 13.692 11.254 -0.399 1.00 0.00 C ATOM 87 C ALA A 23 14.178 11.968 -1.654 1.00 0.00 C ATOM 88 O ALA A 23 14.856 11.376 -2.494 1.00 0.00 O ATOM 89 CB ALA A 23 14.815 11.145 0.622 1.00 0.00 C ATOM 0 H ALA A 23 13.869 9.196 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 23 12.884 11.846 0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.199 12.140 0.848 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.434 10.687 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.618 10.530 0.215 1.00 0.00 H new ATOM 95 N ILE A 24 13.828 13.244 -1.775 1.00 0.00 N ATOM 96 CA ILE A 24 14.231 14.043 -2.926 1.00 0.00 C ATOM 97 C ILE A 24 14.820 15.379 -2.491 1.00 0.00 C ATOM 98 O ILE A 24 14.708 15.768 -1.328 1.00 0.00 O ATOM 99 CB ILE A 24 13.048 14.300 -3.878 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.949 15.090 -3.162 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.501 12.986 -4.414 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.842 15.563 -4.077 1.00 0.00 C ATOM 0 H ILE A 24 13.265 13.747 -1.089 1.00 0.00 H new ATOM 0 HA ILE A 24 14.992 13.469 -3.455 1.00 0.00 H new ATOM 0 HB ILE A 24 13.404 14.892 -4.721 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.518 14.467 -2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.397 15.955 -2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.666 13.186 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.286 12.460 -4.958 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.159 12.368 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.102 16.114 -3.497 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.259 16.213 -4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.367 14.703 -4.548 1.00 0.00 H new ATOM 114 N SER A 25 15.447 16.078 -3.430 1.00 0.00 N ATOM 115 CA SER A 25 16.047 17.376 -3.147 1.00 0.00 C ATOM 116 C SER A 25 15.233 18.506 -3.766 1.00 0.00 C ATOM 117 O SER A 25 15.243 19.633 -3.272 1.00 0.00 O ATOM 118 CB SER A 25 17.474 17.414 -3.657 1.00 0.00 C ATOM 119 OG SER A 25 17.541 17.259 -5.048 1.00 0.00 O ATOM 0 H SER A 25 15.553 15.767 -4.396 1.00 0.00 H new ATOM 0 HA SER A 25 16.052 17.519 -2.066 1.00 0.00 H new ATOM 0 HB2 SER A 25 17.934 18.361 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.051 16.624 -3.176 1.00 0.00 H new ATOM 0 HG SER A 25 18.477 17.291 -5.336 1.00 0.00 H new ATOM 125 N ASP A 26 14.528 18.196 -4.849 1.00 0.00 N ATOM 126 CA ASP A 26 13.770 19.202 -5.583 1.00 0.00 C ATOM 127 C ASP A 26 12.588 18.577 -6.312 1.00 0.00 C ATOM 128 O ASP A 26 12.764 17.812 -7.260 1.00 0.00 O ATOM 129 CB ASP A 26 14.674 19.933 -6.579 1.00 0.00 C ATOM 130 CG ASP A 26 14.009 21.103 -7.291 1.00 0.00 C ATOM 131 OD1 ASP A 26 12.855 21.353 -7.031 1.00 0.00 O ATOM 132 OD2 ASP A 26 14.697 21.831 -7.965 1.00 0.00 O ATOM 0 H ASP A 26 14.466 17.255 -5.238 1.00 0.00 H new ATOM 0 HA ASP A 26 13.384 19.921 -4.861 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.555 20.298 -6.051 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.023 19.220 -7.326 1.00 0.00 H new ATOM 137 N ALA A 27 11.381 18.908 -5.864 1.00 0.00 N ATOM 138 CA ALA A 27 10.167 18.364 -6.460 1.00 0.00 C ATOM 139 C ALA A 27 10.003 18.831 -7.901 1.00 0.00 C ATOM 140 O ALA A 27 9.330 18.182 -8.701 1.00 0.00 O ATOM 141 CB ALA A 27 8.951 18.752 -5.632 1.00 0.00 C ATOM 0 H ALA A 27 11.218 19.551 -5.089 1.00 0.00 H new ATOM 0 HA ALA A 27 10.253 17.277 -6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.052 18.339 -6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 27 9.058 18.358 -4.621 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.870 19.838 -5.591 1.00 0.00 H new ATOM 147 N ALA A 28 10.623 19.961 -8.225 1.00 0.00 N ATOM 148 CA ALA A 28 10.540 20.522 -9.568 1.00 0.00 C ATOM 149 C ALA A 28 11.231 19.621 -10.584 1.00 0.00 C ATOM 150 O ALA A 28 10.968 19.707 -11.784 1.00 0.00 O ATOM 151 CB ALA A 28 11.142 21.919 -9.597 1.00 0.00 C ATOM 0 H ALA A 28 11.189 20.506 -7.575 1.00 0.00 H new ATOM 0 HA ALA A 28 9.487 20.589 -9.842 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.072 22.324 -10.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.597 22.565 -8.908 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.189 21.870 -9.297 1.00 0.00 H new ATOM 157 N GLN A 29 12.116 18.758 -10.097 1.00 0.00 N ATOM 158 CA GLN A 29 12.856 17.849 -10.964 1.00 0.00 C ATOM 159 C GLN A 29 12.082 16.558 -11.198 1.00 0.00 C ATOM 160 O GLN A 29 12.502 15.703 -11.978 1.00 0.00 O ATOM 161 CB GLN A 29 14.225 17.527 -10.358 1.00 0.00 C ATOM 162 CG GLN A 29 15.123 18.738 -10.172 1.00 0.00 C ATOM 163 CD GLN A 29 15.423 19.442 -11.482 1.00 0.00 C ATOM 164 OE1 GLN A 29 15.747 18.803 -12.487 1.00 0.00 O ATOM 165 NE2 GLN A 29 15.322 20.766 -11.477 1.00 0.00 N ATOM 0 H GLN A 29 12.338 18.669 -9.106 1.00 0.00 H new ATOM 0 HA GLN A 29 12.996 18.347 -11.924 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.078 17.046 -9.391 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.733 16.807 -10.999 1.00 0.00 H new ATOM 0 HG2 GLN A 29 14.646 19.439 -9.487 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.058 18.425 -9.708 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.051 21.254 -10.623 1.00 0.00 H new ATOM 0 HE22 GLN A 29 15.516 21.295 -12.327 1.00 0.00 H new ATOM 174 N LEU A 30 10.948 16.423 -10.519 1.00 0.00 N ATOM 175 CA LEU A 30 10.092 15.253 -10.681 1.00 0.00 C ATOM 176 C LEU A 30 8.946 15.538 -11.642 1.00 0.00 C ATOM 177 O LEU A 30 8.623 16.695 -11.913 1.00 0.00 O ATOM 178 CB LEU A 30 9.548 14.802 -9.320 1.00 0.00 C ATOM 179 CG LEU A 30 10.500 13.929 -8.492 1.00 0.00 C ATOM 180 CD1 LEU A 30 11.670 14.764 -7.990 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.740 13.309 -7.329 1.00 0.00 C ATOM 0 H LEU A 30 10.600 17.110 -9.850 1.00 0.00 H new ATOM 0 HA LEU A 30 10.694 14.449 -11.106 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.293 15.687 -8.737 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.622 14.250 -9.482 1.00 0.00 H new ATOM 0 HG LEU A 30 10.896 13.129 -9.117 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.340 14.136 -7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.212 15.178 -8.840 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.296 15.576 -7.367 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.417 12.689 -6.741 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.332 14.099 -6.699 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.926 12.694 -7.713 1.00 0.00 H new ATOM 193 N PRO A 31 8.334 14.477 -12.156 1.00 0.00 N ATOM 194 CA PRO A 31 7.200 14.611 -13.063 1.00 0.00 C ATOM 195 C PRO A 31 6.105 15.476 -12.452 1.00 0.00 C ATOM 196 O PRO A 31 5.879 15.446 -11.242 1.00 0.00 O ATOM 197 CB PRO A 31 6.733 13.170 -13.295 1.00 0.00 C ATOM 198 CG PRO A 31 7.952 12.343 -13.062 1.00 0.00 C ATOM 199 CD PRO A 31 8.703 13.041 -11.959 1.00 0.00 C ATOM 0 HA PRO A 31 7.463 15.108 -13.996 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.931 12.897 -12.609 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.348 13.035 -14.306 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.688 11.325 -12.775 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.557 12.272 -13.966 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.404 12.679 -10.975 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.779 12.886 -12.042 1.00 0.00 H new ATOM 207 N HIS A 32 5.428 16.247 -13.296 1.00 0.00 N ATOM 208 CA HIS A 32 4.500 17.269 -12.824 1.00 0.00 C ATOM 209 C HIS A 32 3.067 16.753 -12.823 1.00 0.00 C ATOM 210 O HIS A 32 2.140 17.467 -12.440 1.00 0.00 O ATOM 211 CB HIS A 32 4.601 18.532 -13.685 1.00 0.00 C ATOM 212 CG HIS A 32 5.938 19.203 -13.614 1.00 0.00 C ATOM 213 ND1 HIS A 32 6.473 19.669 -12.431 1.00 0.00 N ATOM 214 CD2 HIS A 32 6.846 19.486 -14.577 1.00 0.00 C ATOM 215 CE1 HIS A 32 7.655 20.211 -12.671 1.00 0.00 C ATOM 216 NE2 HIS A 32 7.904 20.113 -13.964 1.00 0.00 N ATOM 0 H HIS A 32 5.504 16.184 -14.311 1.00 0.00 H new ATOM 0 HA HIS A 32 4.777 17.518 -11.799 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.389 18.272 -14.722 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.833 19.238 -13.370 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.756 19.261 -15.630 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.306 20.658 -11.934 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.746 20.449 -14.432 1.00 0.00 H new ATOM 224 N ASP A 33 2.891 15.508 -13.255 1.00 0.00 N ATOM 225 CA ASP A 33 1.605 14.832 -13.138 1.00 0.00 C ATOM 226 C ASP A 33 1.444 14.186 -11.768 1.00 0.00 C ATOM 227 O ASP A 33 0.449 13.512 -11.501 1.00 0.00 O ATOM 228 CB ASP A 33 1.452 13.777 -14.237 1.00 0.00 C ATOM 229 CG ASP A 33 2.469 12.645 -14.169 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.329 12.696 -13.322 1.00 0.00 O ATOM 231 OD2 ASP A 33 2.286 11.668 -14.855 1.00 0.00 O ATOM 0 H ASP A 33 3.624 14.947 -13.689 1.00 0.00 H new ATOM 0 HA ASP A 33 0.823 15.582 -13.255 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.450 13.353 -14.179 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.535 14.266 -15.207 1.00 0.00 H new ATOM 236 N TYR A 34 2.430 14.396 -10.902 1.00 0.00 N ATOM 237 CA TYR A 34 2.326 13.980 -9.508 1.00 0.00 C ATOM 238 C TYR A 34 1.403 14.905 -8.724 1.00 0.00 C ATOM 239 O TYR A 34 1.101 16.014 -9.164 1.00 0.00 O ATOM 240 CB TYR A 34 3.710 13.944 -8.856 1.00 0.00 C ATOM 241 CG TYR A 34 4.601 12.835 -9.369 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.184 12.005 -10.400 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.858 12.622 -8.823 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.993 10.990 -10.872 1.00 0.00 C ATOM 245 CE2 TYR A 34 6.676 11.610 -9.287 1.00 0.00 C ATOM 246 CZ TYR A 34 6.240 10.796 -10.313 1.00 0.00 C ATOM 247 OH TYR A 34 7.052 9.788 -10.780 1.00 0.00 O ATOM 0 H TYR A 34 3.311 14.852 -11.141 1.00 0.00 H new ATOM 0 HA TYR A 34 1.899 12.977 -9.490 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.205 14.901 -9.023 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.590 13.831 -7.778 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.210 12.155 -10.841 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.203 13.258 -8.021 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.652 10.352 -11.674 1.00 0.00 H new ATOM 0 HE2 TYR A 34 7.651 11.457 -8.849 1.00 0.00 H new ATOM 0 HH TYR A 34 7.895 9.789 -10.280 1.00 0.00 H new ATOM 257 N CYS A 35 0.958 14.441 -7.561 1.00 0.00 N ATOM 258 CA CYS A 35 0.026 15.204 -6.739 1.00 0.00 C ATOM 259 C CYS A 35 0.662 15.606 -5.415 1.00 0.00 C ATOM 260 O CYS A 35 1.528 14.905 -4.893 1.00 0.00 O ATOM 261 CB CYS A 35 -1.113 14.210 -6.510 1.00 0.00 C ATOM 262 SG CYS A 35 -1.980 13.703 -8.014 1.00 0.00 S ATOM 0 H CYS A 35 1.228 13.540 -7.166 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.294 16.136 -7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.711 13.323 -6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.833 14.654 -5.823 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.922 12.861 -7.709 1.00 0.00 H new ATOM 268 N THR A 36 0.227 16.740 -4.876 1.00 0.00 N ATOM 269 CA THR A 36 0.746 17.233 -3.606 1.00 0.00 C ATOM 270 C THR A 36 -0.322 17.189 -2.520 1.00 0.00 C ATOM 271 O THR A 36 -1.513 17.319 -2.803 1.00 0.00 O ATOM 272 CB THR A 36 1.276 18.674 -3.732 1.00 0.00 C ATOM 273 OG1 THR A 36 0.222 19.535 -4.183 1.00 0.00 O ATOM 274 CG2 THR A 36 2.431 18.732 -4.720 1.00 0.00 C ATOM 0 H THR A 36 -0.485 17.335 -5.300 1.00 0.00 H new ATOM 0 HA THR A 36 1.570 16.576 -3.328 1.00 0.00 H new ATOM 0 HB THR A 36 1.630 19.003 -2.755 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.559 20.452 -4.261 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.793 19.757 -4.797 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.239 18.087 -4.374 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.090 18.393 -5.698 1.00 0.00 H new HETATM 282 N TPO A 37 0.111 17.006 -1.278 1.00 0.00 N HETATM 283 CA TPO A 37 -0.787 17.094 -0.133 1.00 0.00 C HETATM 284 CB TPO A 37 -0.318 16.190 1.023 1.00 0.00 C HETATM 285 CG2 TPO A 37 -0.011 14.790 0.514 1.00 0.00 C HETATM 286 OG1 TPO A 37 0.860 16.746 1.621 1.00 0.00 O HETATM 287 P TPO A 37 1.249 16.395 3.147 1.00 0.00 P HETATM 288 O1P TPO A 37 2.562 17.153 3.473 1.00 0.00 O HETATM 289 O2P TPO A 37 1.441 14.859 3.231 1.00 0.00 O HETATM 290 O3P TPO A 37 0.077 16.874 4.043 1.00 0.00 O HETATM 291 C TPO A 37 -0.899 18.527 0.371 1.00 0.00 C HETATM 292 O TPO A 37 -0.095 19.386 0.010 1.00 0.00 O HETATM 0 HG23 TPO A 37 -0.908 14.359 0.070 1.00 0.00 H new HETATM 0 HG22 TPO A 37 0.777 14.841 -0.237 1.00 0.00 H new HETATM 0 HG21 TPO A 37 0.319 14.165 1.344 1.00 0.00 H new HETATM 0 HB TPO A 37 -1.116 16.130 1.763 1.00 0.00 H new HETATM 0 HA TPO A 37 -1.765 16.755 -0.475 1.00 0.00 H new HETATM 0 H TPO A 37 0.928 16.397 -1.239 1.00 0.00 H new ATOM 299 N PRO A 38 -1.901 18.778 1.206 1.00 0.00 N ATOM 300 CA PRO A 38 -2.146 20.118 1.728 1.00 0.00 C ATOM 301 C PRO A 38 -0.897 20.690 2.385 1.00 0.00 C ATOM 302 O PRO A 38 -0.674 21.900 2.369 1.00 0.00 O ATOM 303 CB PRO A 38 -3.288 19.926 2.730 1.00 0.00 C ATOM 304 CG PRO A 38 -4.037 18.743 2.218 1.00 0.00 C ATOM 305 CD PRO A 38 -2.990 17.824 1.647 1.00 0.00 C ATOM 0 HA PRO A 38 -2.406 20.834 0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.908 19.750 3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.926 20.809 2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.595 18.255 3.017 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.761 19.035 1.457 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.628 17.114 2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.378 17.241 0.812 1.00 0.00 H new ATOM 313 N GLY A 39 -0.083 19.812 2.962 1.00 0.00 N ATOM 314 CA GLY A 39 1.173 20.222 3.579 1.00 0.00 C ATOM 315 C GLY A 39 2.196 20.631 2.527 1.00 0.00 C ATOM 316 O GLY A 39 3.066 21.462 2.784 1.00 0.00 O ATOM 0 H GLY A 39 -0.271 18.811 3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.993 21.055 4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.571 19.403 4.178 1.00 0.00 H new ATOM 320 N GLY A 40 2.085 20.042 1.341 1.00 0.00 N ATOM 321 CA GLY A 40 2.913 20.438 0.208 1.00 0.00 C ATOM 322 C GLY A 40 3.940 19.364 -0.126 1.00 0.00 C ATOM 323 O GLY A 40 5.001 19.656 -0.678 1.00 0.00 O ATOM 0 H GLY A 40 1.429 19.288 1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.281 20.623 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.423 21.374 0.436 1.00 0.00 H new ATOM 327 N THR A 41 3.619 18.120 0.212 1.00 0.00 N ATOM 328 CA THR A 41 4.500 16.995 -0.079 1.00 0.00 C ATOM 329 C THR A 41 4.065 16.268 -1.345 1.00 0.00 C ATOM 330 O THR A 41 2.907 15.871 -1.477 1.00 0.00 O ATOM 331 CB THR A 41 4.540 15.992 1.089 1.00 0.00 C ATOM 332 OG1 THR A 41 5.062 16.637 2.258 1.00 0.00 O ATOM 333 CG2 THR A 41 5.417 14.800 0.738 1.00 0.00 C ATOM 0 H THR A 41 2.754 17.865 0.688 1.00 0.00 H new ATOM 0 HA THR A 41 5.498 17.408 -0.226 1.00 0.00 H new ATOM 0 HB THR A 41 3.526 15.640 1.281 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.322 16.909 2.840 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.434 14.102 1.575 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.016 14.300 -0.144 1.00 0.00 H new ATOM 0 HG23 THR A 41 6.431 15.143 0.531 1.00 0.00 H new ATOM 341 N LEU A 42 4.999 16.097 -2.273 1.00 0.00 N ATOM 342 CA LEU A 42 4.711 15.427 -3.536 1.00 0.00 C ATOM 343 C LEU A 42 4.553 13.925 -3.340 1.00 0.00 C ATOM 344 O LEU A 42 5.254 13.318 -2.531 1.00 0.00 O ATOM 345 CB LEU A 42 5.820 15.719 -4.556 1.00 0.00 C ATOM 346 CG LEU A 42 5.446 15.454 -6.020 1.00 0.00 C ATOM 347 CD1 LEU A 42 4.293 16.357 -6.436 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.661 15.688 -6.905 1.00 0.00 C ATOM 0 H LEU A 42 5.964 16.413 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 42 3.767 15.816 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.117 16.763 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.691 15.114 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 42 5.125 14.418 -6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.035 16.161 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.428 16.157 -5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.590 17.400 -6.326 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.395 15.500 -7.945 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.996 16.719 -6.797 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.463 15.013 -6.608 1.00 0.00 H new ATOM 360 N PHE A 43 3.628 13.330 -4.085 1.00 0.00 N ATOM 361 CA PHE A 43 3.472 11.881 -4.100 1.00 0.00 C ATOM 362 C PHE A 43 2.903 11.402 -5.430 1.00 0.00 C ATOM 363 O PHE A 43 2.381 12.194 -6.214 1.00 0.00 O ATOM 364 CB PHE A 43 2.572 11.428 -2.949 1.00 0.00 C ATOM 365 CG PHE A 43 1.144 11.877 -3.084 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.736 13.102 -2.578 1.00 0.00 C ATOM 367 CD2 PHE A 43 0.207 11.075 -3.717 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.576 13.515 -2.699 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.107 11.487 -3.842 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.498 12.707 -3.333 1.00 0.00 C ATOM 0 H PHE A 43 2.974 13.830 -4.687 1.00 0.00 H new ATOM 0 HA PHE A 43 4.460 11.438 -3.973 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.597 10.340 -2.887 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.976 11.810 -2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.453 13.741 -2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.507 10.118 -4.117 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.881 14.470 -2.298 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.827 10.853 -4.338 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.524 13.030 -3.430 1.00 0.00 H new ATOM 380 N SER A 44 3.006 10.100 -5.677 1.00 0.00 N ATOM 381 CA SER A 44 2.458 9.505 -6.890 1.00 0.00 C ATOM 382 C SER A 44 1.881 8.123 -6.613 1.00 0.00 C ATOM 383 O SER A 44 2.131 7.535 -5.561 1.00 0.00 O ATOM 384 CB SER A 44 3.527 9.426 -7.962 1.00 0.00 C ATOM 385 OG SER A 44 4.500 8.462 -7.666 1.00 0.00 O ATOM 0 H SER A 44 3.464 9.437 -5.052 1.00 0.00 H new ATOM 0 HA SER A 44 1.647 10.142 -7.244 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.063 9.190 -8.920 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.004 10.400 -8.071 1.00 0.00 H new ATOM 0 HG SER A 44 4.839 8.073 -8.499 1.00 0.00 H new ATOM 391 N THR A 45 1.108 7.609 -7.564 1.00 0.00 N ATOM 392 CA THR A 45 0.540 6.271 -7.449 1.00 0.00 C ATOM 393 C THR A 45 0.691 5.495 -8.751 1.00 0.00 C ATOM 394 O THR A 45 0.345 5.990 -9.824 1.00 0.00 O ATOM 395 CB THR A 45 -0.950 6.321 -7.063 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.102 7.020 -5.821 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.512 4.914 -6.920 1.00 0.00 C ATOM 0 H THR A 45 0.860 8.099 -8.423 1.00 0.00 H new ATOM 0 HA THR A 45 1.093 5.762 -6.660 1.00 0.00 H new ATOM 0 HB THR A 45 -1.496 6.841 -7.850 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.051 7.052 -5.578 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.566 4.969 -6.647 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.410 4.383 -7.867 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.964 4.380 -6.144 1.00 0.00 H new HETATM 405 N TPO A 46 1.209 4.276 -8.650 1.00 0.00 N HETATM 406 CA TPO A 46 1.420 3.434 -9.822 1.00 0.00 C HETATM 407 CB TPO A 46 2.713 2.606 -9.698 1.00 0.00 C HETATM 408 CG2 TPO A 46 3.874 3.492 -9.274 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.528 1.569 -8.727 1.00 0.00 O HETATM 410 P TPO A 46 3.434 0.235 -8.769 1.00 0.00 P HETATM 411 O1P TPO A 46 2.980 -0.668 -7.592 1.00 0.00 O HETATM 412 O2P TPO A 46 4.912 0.677 -8.611 1.00 0.00 O HETATM 413 O3P TPO A 46 3.186 -0.447 -10.140 1.00 0.00 O HETATM 414 C TPO A 46 0.244 2.490 -10.040 1.00 0.00 C HETATM 415 O TPO A 46 -0.582 2.296 -9.149 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.025 4.275 -10.018 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.651 3.947 -8.309 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.779 2.891 -9.191 1.00 0.00 H new HETATM 0 HB TPO A 46 2.940 2.167 -10.669 1.00 0.00 H new HETATM 0 HA TPO A 46 1.509 4.103 -10.678 1.00 0.00 H new HETATM 0 H TPO A 46 1.882 4.261 -7.884 1.00 0.00 H new ATOM 422 N PRO A 47 0.175 1.905 -11.231 1.00 0.00 N ATOM 423 CA PRO A 47 -0.945 1.047 -11.599 1.00 0.00 C ATOM 424 C PRO A 47 -1.114 -0.094 -10.604 1.00 0.00 C ATOM 425 O PRO A 47 -2.223 -0.582 -10.388 1.00 0.00 O ATOM 426 CB PRO A 47 -0.585 0.542 -13.000 1.00 0.00 C ATOM 427 CG PRO A 47 0.280 1.614 -13.570 1.00 0.00 C ATOM 428 CD PRO A 47 1.085 2.136 -12.410 1.00 0.00 C ATOM 0 HA PRO A 47 -1.900 1.572 -11.590 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.059 -0.411 -12.956 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.477 0.386 -13.607 1.00 0.00 H new ATOM 0 HG2 PRO A 47 0.928 1.221 -14.353 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.320 2.405 -14.020 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.029 1.602 -12.301 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.328 3.192 -12.531 1.00 0.00 H new ATOM 436 N GLY A 48 -0.007 -0.516 -10.002 1.00 0.00 N ATOM 437 CA GLY A 48 -0.030 -1.606 -9.033 1.00 0.00 C ATOM 438 C GLY A 48 -0.826 -1.222 -7.792 1.00 0.00 C ATOM 439 O GLY A 48 -1.370 -2.084 -7.101 1.00 0.00 O ATOM 0 H GLY A 48 0.918 -0.119 -10.168 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.469 -2.493 -9.490 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.990 -1.865 -8.749 1.00 0.00 H new ATOM 443 N GLY A 49 -0.889 0.075 -7.514 1.00 0.00 N ATOM 444 CA GLY A 49 -1.665 0.580 -6.387 1.00 0.00 C ATOM 445 C GLY A 49 -0.756 1.142 -5.301 1.00 0.00 C ATOM 446 O GLY A 49 -1.229 1.697 -4.309 1.00 0.00 O ATOM 0 H GLY A 49 -0.412 0.797 -8.054 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.348 1.357 -6.731 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.276 -0.222 -5.974 1.00 0.00 H new ATOM 450 N THR A 50 0.550 0.995 -5.494 1.00 0.00 N ATOM 451 CA THR A 50 1.528 1.493 -4.534 1.00 0.00 C ATOM 452 C THR A 50 1.574 3.016 -4.536 1.00 0.00 C ATOM 453 O THR A 50 1.685 3.642 -5.590 1.00 0.00 O ATOM 454 CB THR A 50 2.937 0.946 -4.827 1.00 0.00 C ATOM 455 OG1 THR A 50 2.924 -0.485 -4.744 1.00 0.00 O ATOM 456 CG2 THR A 50 3.942 1.500 -3.829 1.00 0.00 C ATOM 0 H THR A 50 0.956 0.534 -6.308 1.00 0.00 H new ATOM 0 HA THR A 50 1.211 1.143 -3.552 1.00 0.00 H new ATOM 0 HB THR A 50 3.229 1.255 -5.831 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.921 -0.865 -5.647 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.932 1.103 -4.051 1.00 0.00 H new ATOM 0 HG22 THR A 50 3.963 2.588 -3.899 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.652 1.207 -2.820 1.00 0.00 H new ATOM 464 N ARG A 51 1.489 3.606 -3.348 1.00 0.00 N ATOM 465 CA ARG A 51 1.623 5.050 -3.200 1.00 0.00 C ATOM 466 C ARG A 51 3.047 5.436 -2.819 1.00 0.00 C ATOM 467 O ARG A 51 3.542 5.051 -1.759 1.00 0.00 O ATOM 468 CB ARG A 51 0.610 5.623 -2.220 1.00 0.00 C ATOM 469 CG ARG A 51 0.691 7.128 -2.022 1.00 0.00 C ATOM 470 CD ARG A 51 -0.325 7.679 -1.089 1.00 0.00 C ATOM 471 NE ARG A 51 -0.204 9.106 -0.840 1.00 0.00 N ATOM 472 CZ ARG A 51 -0.921 9.787 0.075 1.00 0.00 C ATOM 473 NH1 ARG A 51 -1.837 9.186 0.801 1.00 0.00 N ATOM 474 NH2 ARG A 51 -0.697 11.083 0.206 1.00 0.00 N ATOM 0 H ARG A 51 1.328 3.106 -2.474 1.00 0.00 H new ATOM 0 HA ARG A 51 1.406 5.492 -4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.392 5.370 -2.567 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.745 5.136 -1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.684 7.380 -1.649 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.580 7.616 -2.990 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.317 7.476 -1.492 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.252 7.150 -0.139 1.00 0.00 H new ATOM 0 HE ARG A 51 0.472 9.629 -1.397 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.014 8.189 0.676 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.371 9.716 1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 51 0.003 11.541 -0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.224 11.625 0.890 1.00 0.00 H new ATOM 488 N ILE A 52 3.701 6.197 -3.689 1.00 0.00 N ATOM 489 CA ILE A 52 5.075 6.624 -3.451 1.00 0.00 C ATOM 490 C ILE A 52 5.128 8.073 -2.983 1.00 0.00 C ATOM 491 O ILE A 52 4.772 8.989 -3.725 1.00 0.00 O ATOM 492 CB ILE A 52 5.941 6.471 -4.715 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.923 5.019 -5.201 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.366 6.927 -4.442 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.567 4.820 -6.554 1.00 0.00 C ATOM 0 H ILE A 52 3.302 6.531 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 52 5.474 5.978 -2.669 1.00 0.00 H new ATOM 0 HB ILE A 52 5.524 7.102 -5.500 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.436 4.395 -4.470 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.890 4.674 -5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.964 6.812 -5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.361 7.975 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.795 6.322 -3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.516 3.767 -6.830 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.040 5.417 -7.299 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.610 5.133 -6.510 1.00 0.00 H new ATOM 507 N ILE A 53 5.576 8.274 -1.748 1.00 0.00 N ATOM 508 CA ILE A 53 5.631 9.608 -1.162 1.00 0.00 C ATOM 509 C ILE A 53 7.034 10.194 -1.259 1.00 0.00 C ATOM 510 O ILE A 53 8.014 9.549 -0.888 1.00 0.00 O ATOM 511 CB ILE A 53 5.192 9.595 0.314 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.742 9.118 0.435 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.355 10.976 0.930 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.305 8.846 1.856 1.00 0.00 C ATOM 0 H ILE A 53 5.906 7.530 -1.134 1.00 0.00 H new ATOM 0 HA ILE A 53 4.940 10.230 -1.731 1.00 0.00 H new ATOM 0 HB ILE A 53 5.830 8.899 0.859 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.084 9.871 0.001 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.618 8.209 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.040 10.949 1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.401 11.278 0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.741 11.693 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.267 8.512 1.860 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.937 8.071 2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.395 9.759 2.445 1.00 0.00 H new ATOM 526 N TYR A 54 7.123 11.421 -1.761 1.00 0.00 N ATOM 527 CA TYR A 54 8.412 12.046 -2.034 1.00 0.00 C ATOM 528 C TYR A 54 8.717 13.143 -1.021 1.00 0.00 C ATOM 529 O TYR A 54 8.223 14.264 -1.139 1.00 0.00 O ATOM 530 CB TYR A 54 8.440 12.619 -3.452 1.00 0.00 C ATOM 531 CG TYR A 54 8.150 11.599 -4.531 1.00 0.00 C ATOM 532 CD1 TYR A 54 9.129 10.709 -4.949 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.901 11.530 -5.130 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.870 9.776 -5.934 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.631 10.600 -6.115 1.00 0.00 C ATOM 536 CZ TYR A 54 7.620 9.724 -6.515 1.00 0.00 C ATOM 537 OH TYR A 54 7.358 8.796 -7.497 1.00 0.00 O ATOM 0 H TYR A 54 6.317 12.003 -1.987 1.00 0.00 H new ATOM 0 HA TYR A 54 9.180 11.277 -1.947 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.710 13.425 -3.522 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.420 13.060 -3.636 1.00 0.00 H new ATOM 0 HD1 TYR A 54 10.109 10.746 -4.497 1.00 0.00 H new ATOM 0 HD2 TYR A 54 6.126 12.216 -4.821 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.643 9.090 -6.248 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.652 10.558 -6.569 1.00 0.00 H new ATOM 0 HH TYR A 54 6.391 8.653 -7.562 1.00 0.00 H new ATOM 547 N ASP A 55 9.534 12.813 -0.027 1.00 0.00 N ATOM 548 CA ASP A 55 9.889 13.763 1.020 1.00 0.00 C ATOM 549 C ASP A 55 11.061 14.638 0.595 1.00 0.00 C ATOM 550 O ASP A 55 12.193 14.165 0.485 1.00 0.00 O ATOM 551 CB ASP A 55 10.226 13.028 2.320 1.00 0.00 C ATOM 552 CG ASP A 55 10.555 13.942 3.493 1.00 0.00 C ATOM 553 OD1 ASP A 55 10.639 15.130 3.289 1.00 0.00 O ATOM 554 OD2 ASP A 55 10.565 13.469 4.604 1.00 0.00 O ATOM 0 H ASP A 55 9.963 11.893 0.076 1.00 0.00 H new ATOM 0 HA ASP A 55 9.027 14.407 1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.382 12.395 2.594 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.075 12.368 2.140 1.00 0.00 H new ATOM 559 N ARG A 56 10.784 15.915 0.358 1.00 0.00 N ATOM 560 CA ARG A 56 11.813 16.856 -0.070 1.00 0.00 C ATOM 561 C ARG A 56 12.607 17.382 1.119 1.00 0.00 C ATOM 562 O ARG A 56 12.056 18.031 2.008 1.00 0.00 O ATOM 563 CB ARG A 56 11.240 17.992 -0.904 1.00 0.00 C ATOM 564 CG ARG A 56 12.271 18.966 -1.452 1.00 0.00 C ATOM 565 CD ARG A 56 11.699 20.075 -2.257 1.00 0.00 C ATOM 566 NE ARG A 56 12.686 20.978 -2.827 1.00 0.00 N ATOM 567 CZ ARG A 56 12.405 22.184 -3.356 1.00 0.00 C ATOM 568 NH1 ARG A 56 11.167 22.621 -3.425 1.00 0.00 N ATOM 569 NH2 ARG A 56 13.405 22.908 -3.827 1.00 0.00 N ATOM 0 H ARG A 56 9.854 16.323 0.455 1.00 0.00 H new ATOM 0 HA ARG A 56 12.501 16.308 -0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.684 17.566 -1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.526 18.546 -0.295 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.832 19.390 -0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.982 18.415 -2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.104 19.651 -3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.019 20.650 -1.628 1.00 0.00 H new ATOM 0 HE ARG A 56 13.660 20.676 -2.826 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.402 22.044 -3.075 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.971 23.537 -3.829 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.359 22.549 -3.784 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.223 23.826 -4.234 1.00 0.00 H new ATOM 583 N LYS A 57 13.905 17.098 1.129 1.00 0.00 N ATOM 584 CA LYS A 57 14.778 17.540 2.210 1.00 0.00 C ATOM 585 C LYS A 57 14.669 19.044 2.426 1.00 0.00 C ATOM 586 O LYS A 57 14.675 19.520 3.561 1.00 0.00 O ATOM 587 CB LYS A 57 16.229 17.155 1.918 1.00 0.00 C ATOM 588 CG LYS A 57 17.223 17.596 2.984 1.00 0.00 C ATOM 589 CD LYS A 57 18.628 17.107 2.667 1.00 0.00 C ATOM 590 CE LYS A 57 19.632 17.593 3.702 1.00 0.00 C ATOM 591 NZ LYS A 57 21.008 17.106 3.415 1.00 0.00 N ATOM 0 H LYS A 57 14.376 16.563 0.399 1.00 0.00 H new ATOM 0 HA LYS A 57 14.456 17.040 3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.290 16.072 1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.522 17.590 0.963 1.00 0.00 H new ATOM 0 HG2 LYS A 57 17.222 18.684 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 57 16.912 17.211 3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 57 18.637 16.018 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.923 17.459 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 57 19.630 18.683 3.725 1.00 0.00 H new ATOM 0 HE3 LYS A 57 19.326 17.253 4.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.660 17.460 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 21.016 16.066 3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 21.311 17.451 2.482 1.00 0.00 H new ATOM 605 N PHE A 58 14.568 19.788 1.330 1.00 0.00 N ATOM 606 CA PHE A 58 14.559 21.245 1.391 1.00 0.00 C ATOM 607 C PHE A 58 13.174 21.801 1.090 1.00 0.00 C ATOM 608 O PHE A 58 13.039 22.864 0.484 1.00 0.00 O ATOM 609 CB PHE A 58 15.583 21.827 0.415 1.00 0.00 C ATOM 610 CG PHE A 58 16.984 21.333 0.640 1.00 0.00 C ATOM 611 CD1 PHE A 58 17.738 21.803 1.705 1.00 0.00 C ATOM 612 CD2 PHE A 58 17.550 20.396 -0.212 1.00 0.00 C ATOM 613 CE1 PHE A 58 19.027 21.351 1.913 1.00 0.00 C ATOM 614 CE2 PHE A 58 18.839 19.941 -0.005 1.00 0.00 C ATOM 615 CZ PHE A 58 19.577 20.419 1.057 1.00 0.00 C ATOM 0 H PHE A 58 14.491 19.406 0.388 1.00 0.00 H new ATOM 0 HA PHE A 58 14.830 21.538 2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 58 15.281 21.582 -0.603 1.00 0.00 H new ATOM 0 HB3 PHE A 58 15.573 22.914 0.498 1.00 0.00 H new ATOM 0 HD1 PHE A 58 17.312 22.531 2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 58 16.978 20.018 -1.046 1.00 0.00 H new ATOM 0 HE1 PHE A 58 19.604 21.727 2.745 1.00 0.00 H new ATOM 0 HE2 PHE A 58 19.268 19.211 -0.675 1.00 0.00 H new ATOM 0 HZ PHE A 58 20.584 20.064 1.219 1.00 0.00 H new ATOM 625 N LEU A 59 12.145 21.076 1.516 1.00 0.00 N ATOM 626 CA LEU A 59 10.767 21.489 1.281 1.00 0.00 C ATOM 627 C LEU A 59 10.482 22.844 1.917 1.00 0.00 C ATOM 628 O LEU A 59 10.607 23.010 3.130 1.00 0.00 O ATOM 629 CB LEU A 59 9.797 20.431 1.823 1.00 0.00 C ATOM 630 CG LEU A 59 8.323 20.647 1.454 1.00 0.00 C ATOM 631 CD1 LEU A 59 8.147 20.576 -0.056 1.00 0.00 C ATOM 632 CD2 LEU A 59 7.467 19.598 2.147 1.00 0.00 C ATOM 0 H LEU A 59 12.240 20.198 2.027 1.00 0.00 H new ATOM 0 HA LEU A 59 10.621 21.586 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 59 10.108 19.453 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.883 20.405 2.909 1.00 0.00 H new ATOM 0 HG LEU A 59 8.005 21.635 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.098 20.730 -0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.751 21.350 -0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.466 19.597 -0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.420 19.752 1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.779 18.604 1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 59 7.587 19.686 3.227 1.00 0.00 H new ATOM 644 N LEU A 60 10.098 23.810 1.090 1.00 0.00 N ATOM 645 CA LEU A 60 9.742 25.138 1.576 1.00 0.00 C ATOM 646 C LEU A 60 8.230 25.309 1.652 1.00 0.00 C ATOM 647 O LEU A 60 7.734 26.283 2.220 1.00 0.00 O ATOM 648 CB LEU A 60 10.356 26.215 0.673 1.00 0.00 C ATOM 649 CG LEU A 60 11.889 26.207 0.597 1.00 0.00 C ATOM 650 CD1 LEU A 60 12.368 27.274 -0.378 1.00 0.00 C ATOM 651 CD2 LEU A 60 12.468 26.443 1.984 1.00 0.00 C ATOM 0 H LEU A 60 10.025 23.698 0.079 1.00 0.00 H new ATOM 0 HA LEU A 60 10.144 25.249 2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.957 26.093 -0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 60 10.031 27.193 1.028 1.00 0.00 H new ATOM 0 HG LEU A 60 12.231 25.237 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 60 13.457 27.261 -0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 60 11.959 27.072 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 60 12.031 28.254 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 60 13.557 26.437 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 60 12.129 27.408 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 60 12.134 25.653 2.657 1.00 0.00 H new ATOM 663 N ASP A 61 7.502 24.358 1.077 1.00 0.00 N ATOM 664 CA ASP A 61 6.045 24.404 1.076 1.00 0.00 C ATOM 665 C ASP A 61 5.485 24.160 2.472 1.00 0.00 C ATOM 666 O ASP A 61 4.467 24.737 2.852 1.00 0.00 O ATOM 667 CB ASP A 61 5.477 23.377 0.094 1.00 0.00 C ATOM 668 CG ASP A 61 5.663 23.739 -1.373 1.00 0.00 C ATOM 669 OD1 ASP A 61 6.001 24.865 -1.648 1.00 0.00 O ATOM 670 OD2 ASP A 61 5.619 22.853 -2.193 1.00 0.00 O ATOM 0 H ASP A 61 7.898 23.545 0.605 1.00 0.00 H new ATOM 0 HA ASP A 61 5.743 25.402 0.758 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.951 22.413 0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.413 23.253 0.293 1.00 0.00 H new ATOM 675 N ARG A 62 6.157 23.301 3.231 1.00 0.00 N ATOM 676 CA ARG A 62 5.723 22.973 4.584 1.00 0.00 C ATOM 677 C ARG A 62 6.397 23.873 5.612 1.00 0.00 C ATOM 678 O ARG A 62 5.982 24.983 5.801 1.00 0.00 O ATOM 679 CB ARG A 62 5.929 21.501 4.911 1.00 0.00 C ATOM 680 CG ARG A 62 5.450 21.080 6.292 1.00 0.00 C ATOM 681 CD ARG A 62 5.656 19.642 6.599 1.00 0.00 C ATOM 682 NE ARG A 62 5.244 19.246 7.936 1.00 0.00 N ATOM 683 CZ ARG A 62 5.495 18.044 8.489 1.00 0.00 C ATOM 684 NH1 ARG A 62 6.119 17.104 7.814 1.00 0.00 N ATOM 685 NH2 ARG A 62 5.074 17.824 9.723 1.00 0.00 N ATOM 686 OXT ARG A 62 7.342 23.471 6.233 1.00 0.00 O ATOM 0 H ARG A 62 7.005 22.819 2.932 1.00 0.00 H new ATOM 0 HA ARG A 62 4.650 23.159 4.631 1.00 0.00 H new ATOM 0 HB2 ARG A 62 5.410 20.901 4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.991 21.269 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.969 21.677 7.041 1.00 0.00 H new ATOM 0 HG3 ARG A 62 4.388 21.310 6.381 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.106 19.046 5.871 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.712 19.404 6.473 1.00 0.00 H new ATOM 0 HE ARG A 62 4.729 19.926 8.494 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.421 17.279 6.856 1.00 0.00 H new ATOM 0 HH12 ARG A 62 6.301 16.199 8.249 1.00 0.00 H new ATOM 0 HH21 ARG A 62 4.574 18.555 10.229 1.00 0.00 H new ATOM 0 HH22 ARG A 62 5.249 16.923 10.169 1.00 0.00 H new TER 700 ARG A 62