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 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= -0.0285 X(o=-0.029,f=-0.11) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0171 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 99:sc= 0.752 USER MOD Single : A 44 SER OG : rot 101:sc= 0.884 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 50 THR OG1 : rot 103:sc= 0.685 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 0.804 -0.541 0.386 1.00 0.00 N ATOM 2 CA PRO A 18 2.104 -0.394 -0.258 1.00 0.00 C ATOM 3 C PRO A 18 2.575 1.054 -0.224 1.00 0.00 C ATOM 4 O PRO A 18 2.049 1.905 -0.941 1.00 0.00 O ATOM 5 CB PRO A 18 1.872 -0.892 -1.688 1.00 0.00 C ATOM 6 CG PRO A 18 0.425 -0.636 -1.939 1.00 0.00 C ATOM 7 CD PRO A 18 -0.253 -0.846 -0.612 1.00 0.00 C ATOM 0 HA PRO A 18 2.890 -0.957 0.245 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.500 -0.358 -2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.111 -1.951 -1.784 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.263 0.377 -2.307 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.031 -1.316 -2.694 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.114 -0.187 -0.495 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.617 -1.868 -0.508 1.00 0.00 H new ATOM 17 N THR A 19 3.570 1.328 0.613 1.00 0.00 N ATOM 18 CA THR A 19 4.114 2.675 0.742 1.00 0.00 C ATOM 19 C THR A 19 5.581 2.717 0.330 1.00 0.00 C ATOM 20 O THR A 19 6.387 1.907 0.788 1.00 0.00 O ATOM 21 CB THR A 19 3.980 3.204 2.181 1.00 0.00 C ATOM 22 OG1 THR A 19 2.596 3.244 2.550 1.00 0.00 O ATOM 23 CG2 THR A 19 4.570 4.602 2.292 1.00 0.00 C ATOM 0 H THR A 19 4.017 0.634 1.213 1.00 0.00 H new ATOM 0 HA THR A 19 3.533 3.313 0.076 1.00 0.00 H new ATOM 0 HB THR A 19 4.523 2.537 2.850 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.511 3.579 3.467 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.467 4.960 3.316 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.626 4.574 2.022 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.041 5.275 1.617 1.00 0.00 H new ATOM 31 N ARG A 20 5.920 3.665 -0.537 1.00 0.00 N ATOM 32 CA ARG A 20 7.292 3.820 -1.005 1.00 0.00 C ATOM 33 C ARG A 20 7.820 5.218 -0.710 1.00 0.00 C ATOM 34 O ARG A 20 7.169 6.216 -1.022 1.00 0.00 O ATOM 35 CB ARG A 20 7.441 3.467 -2.477 1.00 0.00 C ATOM 36 CG ARG A 20 8.839 3.655 -3.042 1.00 0.00 C ATOM 37 CD ARG A 20 8.980 3.269 -4.469 1.00 0.00 C ATOM 38 NE ARG A 20 10.307 3.484 -5.024 1.00 0.00 N ATOM 39 CZ ARG A 20 10.677 3.146 -6.274 1.00 0.00 C ATOM 40 NH1 ARG A 20 9.840 2.545 -7.090 1.00 0.00 N ATOM 41 NH2 ARG A 20 11.915 3.413 -6.653 1.00 0.00 N ATOM 0 H ARG A 20 5.262 4.338 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 20 7.902 3.108 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.145 2.428 -2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.747 4.078 -3.054 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.125 4.701 -2.931 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.540 3.068 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.722 2.215 -4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.258 3.834 -5.058 1.00 0.00 H new ATOM 0 HE ARG A 20 11.007 3.922 -4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.893 2.327 -6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.137 2.296 -8.033 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.561 3.863 -6.005 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.224 3.169 -7.594 1.00 0.00 H new ATOM 55 N THR A 21 9.002 5.285 -0.109 1.00 0.00 N ATOM 56 CA THR A 21 9.618 6.562 0.232 1.00 0.00 C ATOM 57 C THR A 21 10.671 6.956 -0.797 1.00 0.00 C ATOM 58 O THR A 21 11.649 6.238 -1.006 1.00 0.00 O ATOM 59 CB THR A 21 10.268 6.522 1.627 1.00 0.00 C ATOM 60 OG1 THR A 21 9.268 6.241 2.615 1.00 0.00 O ATOM 61 CG2 THR A 21 10.929 7.855 1.945 1.00 0.00 C ATOM 0 H THR A 21 9.554 4.468 0.153 1.00 0.00 H new ATOM 0 HA THR A 21 8.820 7.305 0.235 1.00 0.00 H new ATOM 0 HB THR A 21 11.027 5.740 1.636 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.683 6.214 3.502 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.383 7.809 2.935 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.698 8.066 1.202 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.180 8.646 1.926 1.00 0.00 H new ATOM 69 N VAL A 22 10.465 8.103 -1.437 1.00 0.00 N ATOM 70 CA VAL A 22 11.415 8.613 -2.419 1.00 0.00 C ATOM 71 C VAL A 22 11.833 10.040 -2.091 1.00 0.00 C ATOM 72 O VAL A 22 10.991 10.901 -1.837 1.00 0.00 O ATOM 73 CB VAL A 22 10.829 8.575 -3.843 1.00 0.00 C ATOM 74 CG1 VAL A 22 11.809 9.180 -4.838 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.482 7.149 -4.239 1.00 0.00 C ATOM 0 H VAL A 22 9.648 8.697 -1.293 1.00 0.00 H new ATOM 0 HA VAL A 22 12.289 7.963 -2.378 1.00 0.00 H new ATOM 0 HB VAL A 22 9.914 9.168 -3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.379 9.145 -5.839 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.011 10.216 -4.566 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.740 8.613 -4.823 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.069 7.142 -5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.382 6.534 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.746 6.747 -3.543 1.00 0.00 H new ATOM 85 N ALA A 23 13.139 10.285 -2.096 1.00 0.00 N ATOM 86 CA ALA A 23 13.672 11.612 -1.811 1.00 0.00 C ATOM 87 C ALA A 23 13.855 12.418 -3.091 1.00 0.00 C ATOM 88 O ALA A 23 14.154 11.864 -4.148 1.00 0.00 O ATOM 89 CB ALA A 23 14.988 11.503 -1.055 1.00 0.00 C ATOM 0 H ALA A 23 13.849 9.580 -2.295 1.00 0.00 H new ATOM 0 HA ALA A 23 12.952 12.138 -1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.373 12.502 -0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.825 10.976 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.710 10.953 -1.659 1.00 0.00 H new ATOM 95 N ILE A 24 13.674 13.731 -2.987 1.00 0.00 N ATOM 96 CA ILE A 24 13.879 14.624 -4.121 1.00 0.00 C ATOM 97 C ILE A 24 14.882 15.720 -3.784 1.00 0.00 C ATOM 98 O ILE A 24 14.522 16.753 -3.218 1.00 0.00 O ATOM 99 CB ILE A 24 12.559 15.271 -4.577 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.544 14.194 -4.968 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.806 16.222 -5.738 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.190 14.744 -5.356 1.00 0.00 C ATOM 0 H ILE A 24 13.386 14.200 -2.128 1.00 0.00 H new ATOM 0 HA ILE A 24 14.272 14.014 -4.934 1.00 0.00 H new ATOM 0 HB ILE A 24 12.148 15.845 -3.746 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.944 13.617 -5.802 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.420 13.504 -4.133 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.862 16.671 -6.048 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.495 17.006 -5.426 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.238 15.671 -6.574 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.525 13.922 -5.620 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.768 15.297 -4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.300 15.411 -6.211 1.00 0.00 H new ATOM 114 N SER A 25 16.143 15.490 -4.135 1.00 0.00 N ATOM 115 CA SER A 25 17.209 16.435 -3.825 1.00 0.00 C ATOM 116 C SER A 25 17.299 17.530 -4.880 1.00 0.00 C ATOM 117 O SER A 25 17.873 18.592 -4.640 1.00 0.00 O ATOM 118 CB SER A 25 18.534 15.707 -3.705 1.00 0.00 C ATOM 119 OG SER A 25 18.954 15.174 -4.932 1.00 0.00 O ATOM 0 H SER A 25 16.452 14.656 -4.635 1.00 0.00 H new ATOM 0 HA SER A 25 16.976 16.908 -2.871 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.292 16.394 -3.330 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.441 14.904 -2.974 1.00 0.00 H new ATOM 0 HG SER A 25 19.812 14.715 -4.813 1.00 0.00 H new ATOM 125 N ASP A 26 16.728 17.265 -6.051 1.00 0.00 N ATOM 126 CA ASP A 26 16.777 18.211 -7.159 1.00 0.00 C ATOM 127 C ASP A 26 15.610 18.000 -8.115 1.00 0.00 C ATOM 128 O ASP A 26 14.867 17.025 -7.999 1.00 0.00 O ATOM 129 CB ASP A 26 18.103 18.086 -7.913 1.00 0.00 C ATOM 130 CG ASP A 26 18.525 19.346 -8.658 1.00 0.00 C ATOM 131 OD1 ASP A 26 17.806 20.316 -8.599 1.00 0.00 O ATOM 132 OD2 ASP A 26 19.628 19.381 -9.146 1.00 0.00 O ATOM 0 H ASP A 26 16.225 16.402 -6.257 1.00 0.00 H new ATOM 0 HA ASP A 26 16.700 19.215 -6.743 1.00 0.00 H new ATOM 0 HB2 ASP A 26 18.886 17.818 -7.204 1.00 0.00 H new ATOM 0 HB3 ASP A 26 18.025 17.266 -8.626 1.00 0.00 H new ATOM 137 N ALA A 27 15.452 18.920 -9.061 1.00 0.00 N ATOM 138 CA ALA A 27 14.409 18.809 -10.073 1.00 0.00 C ATOM 139 C ALA A 27 14.597 17.560 -10.923 1.00 0.00 C ATOM 140 O ALA A 27 13.642 17.039 -11.499 1.00 0.00 O ATOM 141 CB ALA A 27 14.385 20.053 -10.948 1.00 0.00 C ATOM 0 H ALA A 27 16.035 19.753 -9.147 1.00 0.00 H new ATOM 0 HA ALA A 27 13.450 18.723 -9.562 1.00 0.00 H new ATOM 0 HB1 ALA A 27 13.601 19.955 -11.699 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.188 20.929 -10.330 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.349 20.168 -11.443 1.00 0.00 H new ATOM 147 N ALA A 28 15.836 17.084 -11.000 1.00 0.00 N ATOM 148 CA ALA A 28 16.135 15.836 -11.691 1.00 0.00 C ATOM 149 C ALA A 28 15.387 14.666 -11.064 1.00 0.00 C ATOM 150 O ALA A 28 15.091 13.675 -11.732 1.00 0.00 O ATOM 151 CB ALA A 28 17.634 15.573 -11.687 1.00 0.00 C ATOM 0 H ALA A 28 16.649 17.545 -10.592 1.00 0.00 H new ATOM 0 HA ALA A 28 15.799 15.934 -12.723 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.841 14.637 -12.207 1.00 0.00 H new ATOM 0 HB2 ALA A 28 18.148 16.390 -12.193 1.00 0.00 H new ATOM 0 HB3 ALA A 28 17.988 15.503 -10.659 1.00 0.00 H new ATOM 157 N GLN A 29 15.083 14.787 -9.776 1.00 0.00 N ATOM 158 CA GLN A 29 14.399 13.725 -9.047 1.00 0.00 C ATOM 159 C GLN A 29 12.911 14.021 -8.911 1.00 0.00 C ATOM 160 O GLN A 29 12.181 13.289 -8.242 1.00 0.00 O ATOM 161 CB GLN A 29 15.018 13.542 -7.659 1.00 0.00 C ATOM 162 CG GLN A 29 16.512 13.265 -7.675 1.00 0.00 C ATOM 163 CD GLN A 29 16.856 11.984 -8.411 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.244 10.938 -8.182 1.00 0.00 O ATOM 165 NE2 GLN A 29 17.841 12.059 -9.298 1.00 0.00 N ATOM 0 H GLN A 29 15.300 15.611 -9.215 1.00 0.00 H new ATOM 0 HA GLN A 29 14.518 12.803 -9.617 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.833 14.440 -7.070 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.513 12.719 -7.154 1.00 0.00 H new ATOM 0 HG2 GLN A 29 17.029 14.101 -8.146 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.878 13.201 -6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 29 18.320 12.946 -9.455 1.00 0.00 H new ATOM 0 HE22 GLN A 29 18.119 11.230 -9.823 1.00 0.00 H new ATOM 174 N LEU A 30 12.466 15.098 -9.549 1.00 0.00 N ATOM 175 CA LEU A 30 11.069 15.509 -9.480 1.00 0.00 C ATOM 176 C LEU A 30 10.279 14.978 -10.669 1.00 0.00 C ATOM 177 O LEU A 30 10.547 15.340 -11.815 1.00 0.00 O ATOM 178 CB LEU A 30 10.968 17.037 -9.411 1.00 0.00 C ATOM 179 CG LEU A 30 9.547 17.591 -9.242 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.014 17.245 -7.858 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.559 19.097 -9.455 1.00 0.00 C ATOM 0 H LEU A 30 13.055 15.703 -10.121 1.00 0.00 H new ATOM 0 HA LEU A 30 10.636 15.085 -8.574 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.579 17.388 -8.579 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.398 17.455 -10.321 1.00 0.00 H new ATOM 0 HG LEU A 30 8.889 17.138 -9.984 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.005 17.642 -7.747 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.993 16.162 -7.736 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.662 17.683 -7.099 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.549 19.490 -9.335 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.219 19.563 -8.723 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.917 19.319 -10.460 1.00 0.00 H new ATOM 193 N PRO A 31 9.305 14.118 -10.391 1.00 0.00 N ATOM 194 CA PRO A 31 8.440 13.577 -11.432 1.00 0.00 C ATOM 195 C PRO A 31 7.498 14.644 -11.975 1.00 0.00 C ATOM 196 O PRO A 31 7.557 15.804 -11.567 1.00 0.00 O ATOM 197 CB PRO A 31 7.684 12.440 -10.737 1.00 0.00 C ATOM 198 CG PRO A 31 7.637 12.847 -9.303 1.00 0.00 C ATOM 199 CD PRO A 31 8.944 13.547 -9.045 1.00 0.00 C ATOM 0 HA PRO A 31 8.995 13.224 -12.301 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.682 12.319 -11.149 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.197 11.487 -10.863 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.792 13.508 -9.109 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.520 11.981 -8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.840 14.328 -8.292 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.706 12.856 -8.684 1.00 0.00 H new ATOM 207 N HIS A 32 6.630 14.245 -12.899 1.00 0.00 N ATOM 208 CA HIS A 32 5.641 15.155 -13.463 1.00 0.00 C ATOM 209 C HIS A 32 4.228 14.617 -13.278 1.00 0.00 C ATOM 210 O HIS A 32 3.250 15.288 -13.608 1.00 0.00 O ATOM 211 CB HIS A 32 5.917 15.398 -14.952 1.00 0.00 C ATOM 212 CG HIS A 32 7.258 16.004 -15.223 1.00 0.00 C ATOM 213 ND1 HIS A 32 7.594 17.280 -14.819 1.00 0.00 N ATOM 214 CD2 HIS A 32 8.347 15.512 -15.859 1.00 0.00 C ATOM 215 CE1 HIS A 32 8.833 17.545 -15.194 1.00 0.00 C ATOM 216 NE2 HIS A 32 9.311 16.490 -15.828 1.00 0.00 N ATOM 0 H HIS A 32 6.592 13.297 -13.273 1.00 0.00 H new ATOM 0 HA HIS A 32 5.721 16.102 -12.929 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.841 14.451 -15.486 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.144 16.053 -15.354 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.440 14.534 -16.307 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.364 18.468 -15.013 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.245 16.414 -16.230 1.00 0.00 H new ATOM 224 N ASP A 33 4.127 13.405 -12.745 1.00 0.00 N ATOM 225 CA ASP A 33 2.832 12.780 -12.499 1.00 0.00 C ATOM 226 C ASP A 33 2.525 12.720 -11.009 1.00 0.00 C ATOM 227 O ASP A 33 1.952 11.745 -10.523 1.00 0.00 O ATOM 228 CB ASP A 33 2.791 11.374 -13.103 1.00 0.00 C ATOM 229 CG ASP A 33 3.834 10.418 -12.541 1.00 0.00 C ATOM 230 OD1 ASP A 33 4.677 10.859 -11.798 1.00 0.00 O ATOM 231 OD2 ASP A 33 3.688 9.234 -12.732 1.00 0.00 O ATOM 0 H ASP A 33 4.928 12.834 -12.474 1.00 0.00 H new ATOM 0 HA ASP A 33 2.069 13.393 -12.980 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.801 10.950 -12.938 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.930 11.451 -14.181 1.00 0.00 H new ATOM 236 N TYR A 34 2.911 13.766 -10.287 1.00 0.00 N ATOM 237 CA TYR A 34 2.731 13.807 -8.840 1.00 0.00 C ATOM 238 C TYR A 34 1.664 14.821 -8.446 1.00 0.00 C ATOM 239 O TYR A 34 1.305 15.695 -9.234 1.00 0.00 O ATOM 240 CB TYR A 34 4.054 14.140 -8.146 1.00 0.00 C ATOM 241 CG TYR A 34 4.489 15.579 -8.316 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.032 16.568 -7.457 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.360 15.943 -9.332 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.426 17.884 -7.608 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.761 17.255 -9.492 1.00 0.00 C ATOM 246 CZ TYR A 34 5.292 18.224 -8.628 1.00 0.00 C ATOM 247 OH TYR A 34 5.690 19.531 -8.781 1.00 0.00 O ATOM 0 H TYR A 34 3.351 14.598 -10.680 1.00 0.00 H new ATOM 0 HA TYR A 34 2.399 12.820 -8.517 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.960 13.922 -7.082 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.833 13.486 -8.538 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.357 16.305 -6.656 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.731 15.188 -10.009 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.059 18.642 -6.932 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.439 17.522 -10.290 1.00 0.00 H new ATOM 0 HH TYR A 34 6.300 19.600 -9.545 1.00 0.00 H new ATOM 257 N CYS A 35 1.161 14.697 -7.223 1.00 0.00 N ATOM 258 CA CYS A 35 0.284 15.710 -6.649 1.00 0.00 C ATOM 259 C CYS A 35 0.784 16.163 -5.283 1.00 0.00 C ATOM 260 O CYS A 35 1.694 15.561 -4.713 1.00 0.00 O ATOM 261 CB CYS A 35 -1.046 14.969 -6.518 1.00 0.00 C ATOM 262 SG CYS A 35 -1.751 14.410 -8.087 1.00 0.00 S ATOM 0 H CYS A 35 1.346 13.904 -6.609 1.00 0.00 H new ATOM 0 HA CYS A 35 0.223 16.615 -7.253 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.903 14.104 -5.870 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.765 15.623 -6.024 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.873 13.794 -7.863 1.00 0.00 H new ATOM 268 N THR A 36 0.184 17.228 -4.762 1.00 0.00 N ATOM 269 CA THR A 36 0.599 17.791 -3.483 1.00 0.00 C ATOM 270 C THR A 36 -0.601 18.065 -2.585 1.00 0.00 C ATOM 271 O THR A 36 -1.604 18.623 -3.029 1.00 0.00 O ATOM 272 CB THR A 36 1.393 19.097 -3.672 1.00 0.00 C ATOM 273 OG1 THR A 36 2.533 18.850 -4.506 1.00 0.00 O ATOM 274 CG2 THR A 36 1.860 19.638 -2.329 1.00 0.00 C ATOM 0 H THR A 36 -0.592 17.719 -5.206 1.00 0.00 H new ATOM 0 HA THR A 36 1.242 17.050 -3.009 1.00 0.00 H new ATOM 0 HB THR A 36 0.742 19.834 -4.142 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.036 19.682 -4.627 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.419 20.561 -2.483 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.995 19.839 -1.697 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.501 18.902 -1.843 1.00 0.00 H new HETATM 282 N TPO A 37 -0.491 17.667 -1.323 1.00 0.00 N HETATM 283 CA TPO A 37 -1.567 17.874 -0.359 1.00 0.00 C HETATM 284 CB TPO A 37 -1.533 16.817 0.760 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.437 15.418 0.171 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.402 17.052 1.609 1.00 0.00 O HETATM 287 P TPO A 37 -0.388 16.508 3.127 1.00 0.00 P HETATM 288 O1P TPO A 37 0.965 16.929 3.756 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.531 14.964 3.065 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.587 17.162 3.862 1.00 0.00 O HETATM 291 C TPO A 37 -1.488 19.261 0.265 1.00 0.00 C HETATM 292 O TPO A 37 -0.464 19.937 0.173 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.302 15.231 -0.465 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.526 15.334 -0.422 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.414 14.685 0.977 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.453 16.894 1.339 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.504 17.779 -0.908 1.00 0.00 H new HETATM 0 H TPO A 37 0.162 16.894 -1.200 1.00 0.00 H new ATOM 299 N PRO A 38 -2.578 19.682 0.898 1.00 0.00 N ATOM 300 CA PRO A 38 -2.652 21.010 1.496 1.00 0.00 C ATOM 301 C PRO A 38 -1.504 21.240 2.471 1.00 0.00 C ATOM 302 O PRO A 38 -1.036 22.365 2.638 1.00 0.00 O ATOM 303 CB PRO A 38 -4.015 21.029 2.195 1.00 0.00 C ATOM 304 CG PRO A 38 -4.847 20.070 1.415 1.00 0.00 C ATOM 305 CD PRO A 38 -3.906 18.973 0.998 1.00 0.00 C ATOM 0 HA PRO A 38 -2.560 21.810 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.931 20.724 3.238 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.450 22.028 2.189 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.665 19.678 2.019 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.295 20.554 0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.878 18.166 1.730 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.199 18.530 0.046 1.00 0.00 H new ATOM 313 N GLY A 39 -1.055 20.166 3.112 1.00 0.00 N ATOM 314 CA GLY A 39 0.067 20.240 4.040 1.00 0.00 C ATOM 315 C GLY A 39 1.356 20.607 3.316 1.00 0.00 C ATOM 316 O GLY A 39 2.229 21.268 3.879 1.00 0.00 O ATOM 0 H GLY A 39 -1.452 19.232 3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.144 20.981 4.811 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.190 19.281 4.544 1.00 0.00 H new ATOM 320 N GLY A 40 1.471 20.175 2.065 1.00 0.00 N ATOM 321 CA GLY A 40 2.613 20.530 1.232 1.00 0.00 C ATOM 322 C GLY A 40 3.496 19.319 0.963 1.00 0.00 C ATOM 323 O GLY A 40 4.672 19.458 0.626 1.00 0.00 O ATOM 0 H GLY A 40 0.785 19.577 1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.262 20.945 0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.198 21.308 1.724 1.00 0.00 H new ATOM 327 N THR A 41 2.923 18.129 1.114 1.00 0.00 N ATOM 328 CA THR A 41 3.653 16.891 0.872 1.00 0.00 C ATOM 329 C THR A 41 3.368 16.346 -0.521 1.00 0.00 C ATOM 330 O THR A 41 2.211 16.227 -0.927 1.00 0.00 O ATOM 331 CB THR A 41 3.300 15.815 1.915 1.00 0.00 C ATOM 332 OG1 THR A 41 3.665 16.275 3.223 1.00 0.00 O ATOM 333 CG2 THR A 41 4.038 14.519 1.615 1.00 0.00 C ATOM 0 H THR A 41 1.954 17.997 1.403 1.00 0.00 H new ATOM 0 HA THR A 41 4.713 17.131 0.954 1.00 0.00 H new ATOM 0 HB THR A 41 2.227 15.629 1.873 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.872 16.624 3.680 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.776 13.770 2.362 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.754 14.159 0.626 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.113 14.698 1.641 1.00 0.00 H new ATOM 341 N LEU A 42 4.427 16.016 -1.251 1.00 0.00 N ATOM 342 CA LEU A 42 4.292 15.455 -2.590 1.00 0.00 C ATOM 343 C LEU A 42 4.034 13.955 -2.536 1.00 0.00 C ATOM 344 O LEU A 42 4.580 13.252 -1.685 1.00 0.00 O ATOM 345 CB LEU A 42 5.548 15.750 -3.418 1.00 0.00 C ATOM 346 CG LEU A 42 5.536 17.090 -4.166 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.579 18.243 -3.173 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.722 17.152 -5.118 1.00 0.00 C ATOM 0 H LEU A 42 5.391 16.128 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 42 3.433 15.926 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.414 15.729 -2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.682 14.948 -4.144 1.00 0.00 H new ATOM 0 HG LEU A 42 4.617 17.175 -4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.570 19.189 -3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.710 18.191 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.488 18.175 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.713 18.104 -5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.649 17.061 -4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.655 16.335 -5.837 1.00 0.00 H new ATOM 360 N PHE A 43 3.200 13.469 -3.448 1.00 0.00 N ATOM 361 CA PHE A 43 2.919 12.041 -3.547 1.00 0.00 C ATOM 362 C PHE A 43 2.536 11.653 -4.969 1.00 0.00 C ATOM 363 O PHE A 43 2.138 12.500 -5.769 1.00 0.00 O ATOM 364 CB PHE A 43 1.804 11.647 -2.576 1.00 0.00 C ATOM 365 CG PHE A 43 0.462 12.222 -2.929 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.130 13.519 -2.570 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.472 11.466 -3.623 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.106 14.048 -2.893 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.707 11.993 -3.948 1.00 0.00 C ATOM 370 CZ PHE A 43 -2.024 13.284 -3.583 1.00 0.00 C ATOM 0 H PHE A 43 2.706 14.044 -4.131 1.00 0.00 H new ATOM 0 HA PHE A 43 3.828 11.502 -3.280 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.727 10.560 -2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.076 11.974 -1.572 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.845 14.123 -2.032 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.231 10.454 -3.912 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.353 15.059 -2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.424 11.393 -4.488 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.989 13.696 -3.837 1.00 0.00 H new ATOM 380 N SER A 44 2.658 10.366 -5.279 1.00 0.00 N ATOM 381 CA SER A 44 2.181 9.835 -6.549 1.00 0.00 C ATOM 382 C SER A 44 1.812 8.363 -6.428 1.00 0.00 C ATOM 383 O SER A 44 2.564 7.569 -5.863 1.00 0.00 O ATOM 384 CB SER A 44 3.232 10.030 -7.625 1.00 0.00 C ATOM 385 OG SER A 44 2.800 9.568 -8.875 1.00 0.00 O ATOM 0 H SER A 44 3.084 9.671 -4.666 1.00 0.00 H new ATOM 0 HA SER A 44 1.281 10.383 -6.829 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.484 11.088 -7.697 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.143 9.504 -7.340 1.00 0.00 H new ATOM 0 HG SER A 44 2.513 10.328 -9.423 1.00 0.00 H new ATOM 391 N THR A 45 0.650 8.002 -6.962 1.00 0.00 N ATOM 392 CA THR A 45 0.180 6.624 -6.915 1.00 0.00 C ATOM 393 C THR A 45 0.156 6.002 -8.307 1.00 0.00 C ATOM 394 O THR A 45 -0.451 6.546 -9.229 1.00 0.00 O ATOM 395 CB THR A 45 -1.227 6.527 -6.298 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.205 7.055 -4.966 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.694 5.080 -6.257 1.00 0.00 C ATOM 0 H THR A 45 0.016 8.647 -7.433 1.00 0.00 H new ATOM 0 HA THR A 45 0.881 6.075 -6.286 1.00 0.00 H new ATOM 0 HB THR A 45 -1.917 7.103 -6.914 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.102 6.994 -4.575 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.690 5.032 -5.818 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.724 4.679 -7.270 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.003 4.491 -5.654 1.00 0.00 H new HETATM 405 N TPO A 46 0.820 4.861 -8.451 1.00 0.00 N HETATM 406 CA TPO A 46 0.934 4.199 -9.744 1.00 0.00 C HETATM 407 CB TPO A 46 2.279 3.462 -9.886 1.00 0.00 C HETATM 408 CG2 TPO A 46 3.431 4.377 -9.503 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.287 2.308 -9.035 1.00 0.00 O HETATM 410 P TPO A 46 3.264 1.064 -9.348 1.00 0.00 P HETATM 411 O1P TPO A 46 3.022 0.000 -8.246 1.00 0.00 O HETATM 412 O2P TPO A 46 4.718 1.601 -9.313 1.00 0.00 O HETATM 413 O3P TPO A 46 2.888 0.526 -10.753 1.00 0.00 O HETATM 414 C TPO A 46 -0.201 3.206 -9.957 1.00 0.00 C HETATM 415 O TPO A 46 -0.897 2.832 -9.013 1.00 0.00 O HETATM 0 HG23 TPO A 46 3.435 5.250 -10.156 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.312 4.699 -8.468 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.373 3.840 -9.609 1.00 0.00 H new HETATM 0 HB TPO A 46 2.401 3.157 -10.925 1.00 0.00 H new HETATM 0 HA TPO A 46 0.876 4.981 -10.502 1.00 0.00 H new HETATM 0 H TPO A 46 1.582 4.797 -7.776 1.00 0.00 H new ATOM 422 N PRO A 47 -0.387 2.785 -11.204 1.00 0.00 N ATOM 423 CA PRO A 47 -1.489 1.899 -11.557 1.00 0.00 C ATOM 424 C PRO A 47 -1.450 0.616 -10.736 1.00 0.00 C ATOM 425 O PRO A 47 -2.486 0.005 -10.474 1.00 0.00 O ATOM 426 CB PRO A 47 -1.289 1.632 -13.053 1.00 0.00 C ATOM 427 CG PRO A 47 -0.569 2.837 -13.553 1.00 0.00 C ATOM 428 CD PRO A 47 0.352 3.244 -12.433 1.00 0.00 C ATOM 0 HA PRO A 47 -2.465 2.336 -11.348 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.709 0.725 -13.220 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.243 1.499 -13.564 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -0.009 2.612 -14.461 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.266 3.638 -13.799 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.328 2.766 -12.519 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.524 4.320 -12.422 1.00 0.00 H new ATOM 436 N GLY A 48 -0.251 0.215 -10.331 1.00 0.00 N ATOM 437 CA GLY A 48 -0.074 -0.999 -9.543 1.00 0.00 C ATOM 438 C GLY A 48 -0.737 -0.870 -8.177 1.00 0.00 C ATOM 439 O GLY A 48 -1.109 -1.869 -7.560 1.00 0.00 O ATOM 0 H GLY A 48 0.615 0.714 -10.536 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.499 -1.848 -10.078 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.989 -1.202 -9.416 1.00 0.00 H new ATOM 443 N GLY A 49 -0.882 0.365 -7.710 1.00 0.00 N ATOM 444 CA GLY A 49 -1.557 0.632 -6.445 1.00 0.00 C ATOM 445 C GLY A 49 -0.585 1.166 -5.402 1.00 0.00 C ATOM 446 O GLY A 49 -0.995 1.653 -4.349 1.00 0.00 O ATOM 0 H GLY A 49 -0.541 1.198 -8.189 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.358 1.355 -6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.021 -0.283 -6.078 1.00 0.00 H new ATOM 450 N THR A 50 0.706 1.072 -5.702 1.00 0.00 N ATOM 451 CA THR A 50 1.741 1.538 -4.786 1.00 0.00 C ATOM 452 C THR A 50 1.669 3.048 -4.597 1.00 0.00 C ATOM 453 O THR A 50 1.615 3.803 -5.568 1.00 0.00 O ATOM 454 CB THR A 50 3.149 1.159 -5.285 1.00 0.00 C ATOM 455 OG1 THR A 50 3.241 -0.264 -5.426 1.00 0.00 O ATOM 456 CG2 THR A 50 4.208 1.638 -4.304 1.00 0.00 C ATOM 0 H THR A 50 1.061 0.677 -6.573 1.00 0.00 H new ATOM 0 HA THR A 50 1.560 1.046 -3.830 1.00 0.00 H new ATOM 0 HB THR A 50 3.319 1.638 -6.249 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.173 -0.504 -6.374 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.196 1.362 -4.672 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.148 2.722 -4.204 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.040 1.174 -3.332 1.00 0.00 H new ATOM 464 N ARG A 51 1.671 3.482 -3.341 1.00 0.00 N ATOM 465 CA ARG A 51 1.631 4.905 -3.023 1.00 0.00 C ATOM 466 C ARG A 51 3.019 5.430 -2.678 1.00 0.00 C ATOM 467 O ARG A 51 3.604 5.048 -1.666 1.00 0.00 O ATOM 468 CB ARG A 51 0.627 5.219 -1.923 1.00 0.00 C ATOM 469 CG ARG A 51 -0.816 4.888 -2.262 1.00 0.00 C ATOM 470 CD ARG A 51 -1.769 5.082 -1.138 1.00 0.00 C ATOM 471 NE ARG A 51 -3.143 4.717 -1.443 1.00 0.00 N ATOM 472 CZ ARG A 51 -4.177 4.847 -0.589 1.00 0.00 C ATOM 473 NH1 ARG A 51 -3.994 5.297 0.633 1.00 0.00 N ATOM 474 NH2 ARG A 51 -5.379 4.487 -1.005 1.00 0.00 N ATOM 0 H ARG A 51 1.700 2.869 -2.526 1.00 0.00 H new ATOM 0 HA ARG A 51 1.290 5.425 -3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.910 4.669 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.694 6.280 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.131 5.508 -3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.870 3.851 -2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.431 4.493 -0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.743 6.128 -0.833 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.338 4.336 -2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.058 5.554 0.947 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.788 5.389 1.267 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.504 4.123 -1.949 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.182 4.574 -0.382 1.00 0.00 H new ATOM 488 N ILE A 52 3.541 6.310 -3.528 1.00 0.00 N ATOM 489 CA ILE A 52 4.869 6.875 -3.324 1.00 0.00 C ATOM 490 C ILE A 52 4.791 8.227 -2.626 1.00 0.00 C ATOM 491 O ILE A 52 4.187 9.167 -3.140 1.00 0.00 O ATOM 492 CB ILE A 52 5.623 7.039 -4.657 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.765 5.686 -5.359 1.00 0.00 C ATOM 494 CG2 ILE A 52 6.988 7.665 -4.422 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.282 5.785 -6.776 1.00 0.00 C ATOM 0 H ILE A 52 3.064 6.646 -4.364 1.00 0.00 H new ATOM 0 HA ILE A 52 5.415 6.175 -2.692 1.00 0.00 H new ATOM 0 HB ILE A 52 5.047 7.703 -5.302 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.439 5.056 -4.779 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.795 5.189 -5.370 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.507 7.774 -5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.864 8.645 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.573 7.025 -3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.356 4.787 -7.207 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.597 6.388 -7.372 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.267 6.252 -6.772 1.00 0.00 H new ATOM 507 N ILE A 53 5.408 8.316 -1.453 1.00 0.00 N ATOM 508 CA ILE A 53 5.496 9.578 -0.728 1.00 0.00 C ATOM 509 C ILE A 53 6.861 10.228 -0.917 1.00 0.00 C ATOM 510 O ILE A 53 7.894 9.604 -0.677 1.00 0.00 O ATOM 511 CB ILE A 53 5.233 9.386 0.777 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.828 8.822 1.006 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.410 10.702 1.520 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.571 8.385 2.429 1.00 0.00 C ATOM 0 H ILE A 53 5.855 7.528 -0.984 1.00 0.00 H new ATOM 0 HA ILE A 53 4.726 10.231 -1.140 1.00 0.00 H new ATOM 0 HB ILE A 53 5.958 8.672 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.093 9.579 0.730 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.675 7.972 0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.220 10.548 2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.429 11.064 1.382 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.708 11.438 1.129 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.556 7.997 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.281 7.605 2.704 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.690 9.237 3.098 1.00 0.00 H new ATOM 526 N TYR A 54 6.858 11.485 -1.349 1.00 0.00 N ATOM 527 CA TYR A 54 8.087 12.163 -1.741 1.00 0.00 C ATOM 528 C TYR A 54 8.574 13.100 -0.642 1.00 0.00 C ATOM 529 O TYR A 54 7.812 13.924 -0.135 1.00 0.00 O ATOM 530 CB TYR A 54 7.878 12.942 -3.041 1.00 0.00 C ATOM 531 CG TYR A 54 7.654 12.064 -4.252 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.720 11.459 -4.900 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.375 11.844 -4.746 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.521 10.656 -6.006 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.164 11.043 -5.851 1.00 0.00 C ATOM 536 CZ TYR A 54 7.241 10.450 -6.479 1.00 0.00 C ATOM 537 OH TYR A 54 7.037 9.653 -7.581 1.00 0.00 O ATOM 0 H TYR A 54 6.017 12.055 -1.436 1.00 0.00 H new ATOM 0 HA TYR A 54 8.850 11.402 -1.903 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.021 13.605 -2.922 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.748 13.574 -3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.723 11.618 -4.534 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.531 12.307 -4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.363 10.192 -6.498 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.163 10.881 -6.222 1.00 0.00 H new ATOM 0 HH TYR A 54 7.735 8.966 -7.622 1.00 0.00 H new ATOM 547 N ASP A 55 9.844 12.969 -0.279 1.00 0.00 N ATOM 548 CA ASP A 55 10.479 13.908 0.638 1.00 0.00 C ATOM 549 C ASP A 55 11.375 14.887 -0.110 1.00 0.00 C ATOM 550 O ASP A 55 12.507 14.561 -0.468 1.00 0.00 O ATOM 551 CB ASP A 55 11.291 13.159 1.697 1.00 0.00 C ATOM 552 CG ASP A 55 11.965 14.057 2.725 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.901 15.254 2.573 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.400 13.551 3.733 1.00 0.00 O ATOM 0 H ASP A 55 10.455 12.221 -0.606 1.00 0.00 H new ATOM 0 HA ASP A 55 9.690 14.475 1.132 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.633 12.463 2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.055 12.563 1.197 1.00 0.00 H new ATOM 559 N ARG A 56 10.862 16.091 -0.344 1.00 0.00 N ATOM 560 CA ARG A 56 11.564 17.079 -1.155 1.00 0.00 C ATOM 561 C ARG A 56 12.529 17.899 -0.308 1.00 0.00 C ATOM 562 O ARG A 56 12.214 18.278 0.820 1.00 0.00 O ATOM 563 CB ARG A 56 10.606 17.971 -1.930 1.00 0.00 C ATOM 564 CG ARG A 56 11.244 18.762 -3.061 1.00 0.00 C ATOM 565 CD ARG A 56 10.295 19.614 -3.822 1.00 0.00 C ATOM 566 NE ARG A 56 9.844 20.800 -3.111 1.00 0.00 N ATOM 567 CZ ARG A 56 8.858 21.616 -3.532 1.00 0.00 C ATOM 568 NH1 ARG A 56 8.243 21.402 -4.673 1.00 0.00 N ATOM 569 NH2 ARG A 56 8.542 22.653 -2.776 1.00 0.00 N ATOM 0 H ARG A 56 9.962 16.406 0.017 1.00 0.00 H new ATOM 0 HA ARG A 56 12.149 16.531 -1.893 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.809 17.352 -2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.140 18.669 -1.235 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.031 19.394 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.723 18.066 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.770 19.923 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.425 19.015 -4.092 1.00 0.00 H new ATOM 0 HE ARG A 56 10.307 21.030 -2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.510 20.608 -5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.499 22.030 -4.977 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.040 22.817 -1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.800 23.289 -3.067 1.00 0.00 H new ATOM 583 N LYS A 57 13.707 18.171 -0.859 1.00 0.00 N ATOM 584 CA LYS A 57 14.691 19.012 -0.189 1.00 0.00 C ATOM 585 C LYS A 57 14.065 20.315 0.291 1.00 0.00 C ATOM 586 O LYS A 57 14.365 20.793 1.386 1.00 0.00 O ATOM 587 CB LYS A 57 15.868 19.307 -1.121 1.00 0.00 C ATOM 588 CG LYS A 57 16.950 20.187 -0.509 1.00 0.00 C ATOM 589 CD LYS A 57 18.115 20.379 -1.468 1.00 0.00 C ATOM 590 CE LYS A 57 19.185 21.278 -0.867 1.00 0.00 C ATOM 591 NZ LYS A 57 20.337 21.466 -1.790 1.00 0.00 N ATOM 0 H LYS A 57 14.004 17.820 -1.770 1.00 0.00 H new ATOM 0 HA LYS A 57 15.057 18.468 0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.316 18.363 -1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 57 15.490 19.790 -2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 57 16.528 21.157 -0.248 1.00 0.00 H new ATOM 0 HG3 LYS A 57 17.308 19.736 0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 57 18.548 19.410 -1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 57 17.754 20.814 -2.400 1.00 0.00 H new ATOM 0 HE2 LYS A 57 18.750 22.248 -0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 57 19.537 20.846 0.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 21.043 22.085 -1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 20.768 20.543 -1.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 20.006 21.902 -2.674 1.00 0.00 H new ATOM 605 N PHE A 58 13.193 20.887 -0.534 1.00 0.00 N ATOM 606 CA PHE A 58 12.498 22.118 -0.179 1.00 0.00 C ATOM 607 C PHE A 58 11.006 21.875 0.001 1.00 0.00 C ATOM 608 O PHE A 58 10.180 22.699 -0.392 1.00 0.00 O ATOM 609 CB PHE A 58 12.731 23.189 -1.247 1.00 0.00 C ATOM 610 CG PHE A 58 14.176 23.551 -1.437 1.00 0.00 C ATOM 611 CD1 PHE A 58 14.848 24.305 -0.487 1.00 0.00 C ATOM 612 CD2 PHE A 58 14.867 23.139 -2.567 1.00 0.00 C ATOM 613 CE1 PHE A 58 16.177 24.641 -0.660 1.00 0.00 C ATOM 614 CE2 PHE A 58 16.197 23.472 -2.742 1.00 0.00 C ATOM 615 CZ PHE A 58 16.852 24.223 -1.789 1.00 0.00 C ATOM 0 H PHE A 58 12.951 20.517 -1.453 1.00 0.00 H new ATOM 0 HA PHE A 58 12.903 22.469 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 58 12.327 22.837 -2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 58 12.174 24.086 -0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 58 14.326 24.634 0.399 1.00 0.00 H new ATOM 0 HD2 PHE A 58 14.360 22.552 -3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 58 16.687 25.230 0.088 1.00 0.00 H new ATOM 0 HE2 PHE A 58 16.724 23.144 -3.626 1.00 0.00 H new ATOM 0 HZ PHE A 58 17.891 24.484 -1.926 1.00 0.00 H new ATOM 625 N LEU A 59 10.665 20.738 0.600 1.00 0.00 N ATOM 626 CA LEU A 59 9.270 20.351 0.771 1.00 0.00 C ATOM 627 C LEU A 59 8.494 21.412 1.542 1.00 0.00 C ATOM 628 O LEU A 59 8.972 21.934 2.549 1.00 0.00 O ATOM 629 CB LEU A 59 9.180 18.997 1.487 1.00 0.00 C ATOM 630 CG LEU A 59 7.799 18.331 1.451 1.00 0.00 C ATOM 631 CD1 LEU A 59 7.445 17.937 0.024 1.00 0.00 C ATOM 632 CD2 LEU A 59 7.798 17.112 2.363 1.00 0.00 C ATOM 0 H LEU A 59 11.337 20.068 0.975 1.00 0.00 H new ATOM 0 HA LEU A 59 8.820 20.259 -0.218 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.905 18.318 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.473 19.134 2.528 1.00 0.00 H new ATOM 0 HG LEU A 59 7.047 19.036 1.806 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.463 17.465 0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.429 18.826 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.189 17.237 -0.355 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.816 16.639 2.337 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.552 16.402 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.025 17.421 3.383 1.00 0.00 H new ATOM 644 N LEU A 60 7.295 21.725 1.065 1.00 0.00 N ATOM 645 CA LEU A 60 6.459 22.738 1.696 1.00 0.00 C ATOM 646 C LEU A 60 6.035 22.309 3.095 1.00 0.00 C ATOM 647 O LEU A 60 5.904 23.137 3.996 1.00 0.00 O ATOM 648 CB LEU A 60 5.227 23.025 0.829 1.00 0.00 C ATOM 649 CG LEU A 60 5.517 23.721 -0.508 1.00 0.00 C ATOM 650 CD1 LEU A 60 4.247 23.793 -1.345 1.00 0.00 C ATOM 651 CD2 LEU A 60 6.072 25.113 -0.247 1.00 0.00 C ATOM 0 H LEU A 60 6.879 21.290 0.241 1.00 0.00 H new ATOM 0 HA LEU A 60 7.047 23.651 1.789 1.00 0.00 H new ATOM 0 HB2 LEU A 60 4.717 22.083 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.536 23.645 1.401 1.00 0.00 H new ATOM 0 HG LEU A 60 6.259 23.147 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.463 24.288 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.881 22.785 -1.538 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.487 24.358 -0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 60 6.278 25.607 -1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.342 25.696 0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 60 6.994 25.035 0.329 1.00 0.00 H new ATOM 663 N ASP A 61 5.819 21.010 3.269 1.00 0.00 N ATOM 664 CA ASP A 61 5.469 20.459 4.573 1.00 0.00 C ATOM 665 C ASP A 61 6.706 20.261 5.439 1.00 0.00 C ATOM 666 O ASP A 61 7.439 19.286 5.276 1.00 0.00 O ATOM 667 CB ASP A 61 4.721 19.133 4.413 1.00 0.00 C ATOM 668 CG ASP A 61 4.253 18.513 5.723 1.00 0.00 C ATOM 669 OD1 ASP A 61 4.621 19.013 6.759 1.00 0.00 O ATOM 670 OD2 ASP A 61 3.411 17.648 5.678 1.00 0.00 O ATOM 0 H ASP A 61 5.880 20.318 2.522 1.00 0.00 H new ATOM 0 HA ASP A 61 4.816 21.175 5.071 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.855 19.294 3.771 1.00 0.00 H new ATOM 0 HB3 ASP A 61 5.370 18.423 3.901 1.00 0.00 H new ATOM 675 N ARG A 62 6.934 21.192 6.359 1.00 0.00 N ATOM 676 CA ARG A 62 8.119 21.155 7.209 1.00 0.00 C ATOM 677 C ARG A 62 7.739 21.001 8.676 1.00 0.00 C ATOM 678 O ARG A 62 7.453 19.920 9.112 1.00 0.00 O ATOM 679 CB ARG A 62 9.019 22.361 6.990 1.00 0.00 C ATOM 680 CG ARG A 62 9.597 22.483 5.590 1.00 0.00 C ATOM 681 CD ARG A 62 10.444 23.684 5.379 1.00 0.00 C ATOM 682 NE ARG A 62 10.979 23.815 4.033 1.00 0.00 N ATOM 683 CZ ARG A 62 11.757 24.833 3.615 1.00 0.00 C ATOM 684 NH1 ARG A 62 12.062 25.827 4.419 1.00 0.00 N ATOM 685 NH2 ARG A 62 12.186 24.819 2.365 1.00 0.00 N ATOM 686 OXT ARG A 62 7.726 21.960 9.396 1.00 0.00 O ATOM 0 H ARG A 62 6.314 21.982 6.535 1.00 0.00 H new ATOM 0 HA ARG A 62 8.695 20.276 6.919 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.452 23.265 7.213 1.00 0.00 H new ATOM 0 HB3 ARG A 62 9.841 22.317 7.704 1.00 0.00 H new ATOM 0 HG2 ARG A 62 10.189 21.593 5.376 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.777 22.501 4.872 1.00 0.00 H new ATOM 0 HD2 ARG A 62 9.857 24.573 5.611 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.274 23.657 6.085 1.00 0.00 H new ATOM 0 HE ARG A 62 10.749 23.085 3.358 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.709 25.836 5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.652 26.589 4.086 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.927 24.051 1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.776 25.576 2.020 1.00 0.00 H new TER 700 ARG A 62