USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 378 hydrogens (9 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 24 ESD HN2 : A 24 ESD N : A 23 SER C :(H bumps) USER MOD NoAdj-H: A 24 ESD H : A 24 ESD N : A 23 SER C :(H bumps) USER MOD Single : A 19 MET CE :methyl 163:sc= -9.46! (180deg=-10.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 23 SER OG : rot -44:sc= 0.452 USER MOD Single : A 26 GLN : amide:sc= -0.0928 X(o=-0.093,f=-0.0067) USER MOD Single : A 28 TYR OH : rot -63:sc= -4.52! USER MOD Single : A 31 ASN : amide:sc= -4.49! C(o=-4.5!,f=-14!) USER MOD Single : A 32 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-2.5!) USER MOD Single : A 35 GLN : amide:sc= -0.461 K(o=-0.46,f=-3.1!) USER MOD Single : A 36 THR OG1 : rot 119:sc= -0.791! USER MOD Single : A 37 THR OG1 : rot 20:sc= -0.866! USER MOD Single : A 38 THR OG1 : rot -17:sc= -1.19 USER MOD Single : A 40 GLN : amide:sc= -0.0485 K(o=-0.048,f=-0.96!) USER MOD Single : A 44 LYS NZ :NH3+ -127:sc= -0.012 (180deg=-0.781) USER MOD Single : B 46 THR OG1 : rot 57:sc= 0.0577 USER MOD Single : B 51 TYR OH : rot 180:sc= -1.13 USER MOD Single : B 52 THR OG1 : rot 54:sc= 0.083 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -1.063 -9.648 -10.606 1.00 0.00 N ATOM 2 CA PHE A 5 0.312 -9.992 -10.143 1.00 0.00 C ATOM 3 C PHE A 5 0.293 -10.374 -8.661 1.00 0.00 C ATOM 4 O PHE A 5 1.142 -9.967 -7.893 1.00 0.00 O ATOM 5 CB PHE A 5 1.133 -8.719 -10.358 1.00 0.00 C ATOM 6 CG PHE A 5 1.986 -8.872 -11.594 1.00 0.00 C ATOM 7 CD1 PHE A 5 3.187 -9.589 -11.531 1.00 0.00 C ATOM 8 CD2 PHE A 5 1.576 -8.297 -12.803 1.00 0.00 C ATOM 9 CE1 PHE A 5 3.977 -9.731 -12.679 1.00 0.00 C ATOM 10 CE2 PHE A 5 2.367 -8.439 -13.949 1.00 0.00 C ATOM 11 CZ PHE A 5 3.568 -9.156 -13.887 1.00 0.00 C ATOM 0 HA PHE A 5 0.728 -10.842 -10.684 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.470 -7.860 -10.465 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.764 -8.529 -9.489 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.504 -10.032 -10.598 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.650 -7.744 -12.851 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.903 -10.285 -12.631 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.051 -7.995 -14.881 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.178 -9.265 -14.771 1.00 0.00 H new ATOM 21 N GLU A 6 -0.670 -11.155 -8.252 1.00 0.00 N ATOM 22 CA GLU A 6 -0.743 -11.563 -6.819 1.00 0.00 C ATOM 23 C GLU A 6 0.589 -12.175 -6.377 1.00 0.00 C ATOM 24 O GLU A 6 1.167 -12.993 -7.065 1.00 0.00 O ATOM 25 CB GLU A 6 -1.858 -12.607 -6.762 1.00 0.00 C ATOM 26 CG GLU A 6 -3.202 -11.937 -7.055 1.00 0.00 C ATOM 27 CD GLU A 6 -4.158 -12.958 -7.672 1.00 0.00 C ATOM 28 OE1 GLU A 6 -3.715 -13.722 -8.514 1.00 0.00 O ATOM 29 OE2 GLU A 6 -5.318 -12.961 -7.291 1.00 0.00 O ATOM 0 H GLU A 6 -1.409 -11.528 -8.848 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.940 -10.720 -6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.668 -13.397 -7.488 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.881 -13.077 -5.779 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.627 -11.534 -6.136 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.061 -11.098 -7.736 1.00 0.00 H new ATOM 36 N ILE A 7 1.082 -11.785 -5.233 1.00 0.00 N ATOM 37 CA ILE A 7 2.376 -12.345 -4.749 1.00 0.00 C ATOM 38 C ILE A 7 2.131 -13.642 -3.962 1.00 0.00 C ATOM 39 O ILE A 7 1.367 -13.651 -3.017 1.00 0.00 O ATOM 40 CB ILE A 7 2.955 -11.262 -3.838 1.00 0.00 C ATOM 41 CG1 ILE A 7 3.271 -10.016 -4.667 1.00 0.00 C ATOM 42 CG2 ILE A 7 4.239 -11.778 -3.184 1.00 0.00 C ATOM 43 CD1 ILE A 7 3.817 -8.917 -3.753 1.00 0.00 C ATOM 0 H ILE A 7 0.645 -11.103 -4.613 1.00 0.00 H new ATOM 0 HA ILE A 7 3.053 -12.595 -5.566 1.00 0.00 H new ATOM 0 HB ILE A 7 2.229 -11.011 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.001 -10.256 -5.440 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.372 -9.667 -5.175 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.652 -11.006 -2.535 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.015 -12.667 -2.594 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.966 -12.029 -3.957 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.042 -8.030 -4.345 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.072 -8.669 -2.997 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.727 -9.268 -3.265 1.00 0.00 H new ATOM 55 N PRO A 8 2.785 -14.706 -4.374 1.00 0.00 N ATOM 56 CA PRO A 8 2.616 -16.010 -3.685 1.00 0.00 C ATOM 57 C PRO A 8 3.361 -16.015 -2.346 1.00 0.00 C ATOM 58 O PRO A 8 3.082 -16.813 -1.472 1.00 0.00 O ATOM 59 CB PRO A 8 3.246 -17.011 -4.648 1.00 0.00 C ATOM 60 CG PRO A 8 4.232 -16.215 -5.445 1.00 0.00 C ATOM 61 CD PRO A 8 3.725 -14.798 -5.502 1.00 0.00 C ATOM 0 HA PRO A 8 1.574 -16.235 -3.457 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.737 -17.822 -4.109 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.494 -17.466 -5.292 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.218 -16.252 -4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.335 -16.626 -6.449 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.539 -14.080 -5.402 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.230 -14.590 -6.451 1.00 0.00 H new ATOM 69 N ASP A 9 4.312 -15.135 -2.179 1.00 0.00 N ATOM 70 CA ASP A 9 5.084 -15.093 -0.900 1.00 0.00 C ATOM 71 C ASP A 9 4.139 -15.117 0.308 1.00 0.00 C ATOM 72 O ASP A 9 4.488 -15.592 1.370 1.00 0.00 O ATOM 73 CB ASP A 9 5.858 -13.776 -0.945 1.00 0.00 C ATOM 74 CG ASP A 9 6.834 -13.794 -2.126 1.00 0.00 C ATOM 75 OD1 ASP A 9 6.637 -14.600 -3.020 1.00 0.00 O ATOM 76 OD2 ASP A 9 7.761 -13.002 -2.113 1.00 0.00 O ATOM 0 H ASP A 9 4.589 -14.442 -2.874 1.00 0.00 H new ATOM 0 HA ASP A 9 5.744 -15.955 -0.797 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.167 -12.939 -1.044 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.403 -13.630 -0.012 1.00 0.00 H new ATOM 81 N ASP A 10 2.946 -14.609 0.156 1.00 0.00 N ATOM 82 CA ASP A 10 1.990 -14.607 1.302 1.00 0.00 C ATOM 83 C ASP A 10 0.612 -14.116 0.851 1.00 0.00 C ATOM 84 O ASP A 10 -0.267 -14.898 0.548 1.00 0.00 O ATOM 85 CB ASP A 10 2.603 -13.653 2.328 1.00 0.00 C ATOM 86 CG ASP A 10 3.199 -14.460 3.484 1.00 0.00 C ATOM 87 OD1 ASP A 10 2.474 -15.256 4.059 1.00 0.00 O ATOM 88 OD2 ASP A 10 4.369 -14.268 3.773 1.00 0.00 O ATOM 0 H ASP A 10 2.592 -14.197 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 10 1.841 -15.604 1.716 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.376 -13.045 1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.843 -12.968 2.703 1.00 0.00 H new ATOM 93 N VAL A 11 0.417 -12.831 0.810 1.00 0.00 N ATOM 94 CA VAL A 11 -0.905 -12.290 0.384 1.00 0.00 C ATOM 95 C VAL A 11 -0.730 -11.314 -0.788 1.00 0.00 C ATOM 96 O VAL A 11 0.246 -10.593 -0.847 1.00 0.00 O ATOM 97 CB VAL A 11 -1.450 -11.559 1.612 1.00 0.00 C ATOM 98 CG1 VAL A 11 -2.777 -10.886 1.260 1.00 0.00 C ATOM 99 CG2 VAL A 11 -1.670 -12.564 2.745 1.00 0.00 C ATOM 0 H VAL A 11 1.115 -12.128 1.053 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.580 -13.076 0.044 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.735 -10.801 1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.165 -10.365 2.136 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.619 -10.171 0.453 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.495 -11.642 0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.058 -12.045 3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.385 -13.322 2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.723 -13.042 2.996 1.00 0.00 H new ATOM 109 N PRO A 12 -1.685 -11.321 -1.688 1.00 0.00 N ATOM 110 CA PRO A 12 -1.620 -10.419 -2.864 1.00 0.00 C ATOM 111 C PRO A 12 -1.905 -8.972 -2.446 1.00 0.00 C ATOM 112 O PRO A 12 -1.845 -8.629 -1.282 1.00 0.00 O ATOM 113 CB PRO A 12 -2.720 -10.942 -3.782 1.00 0.00 C ATOM 114 CG PRO A 12 -3.687 -11.633 -2.874 1.00 0.00 C ATOM 115 CD PRO A 12 -2.898 -12.154 -1.699 1.00 0.00 C ATOM 0 HA PRO A 12 -0.640 -10.412 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.201 -10.128 -4.325 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.319 -11.629 -4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.463 -10.944 -2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.188 -12.450 -3.394 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.457 -12.057 -0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.656 -13.210 -1.817 1.00 0.00 H new ATOM 123 N LEU A 13 -2.211 -8.124 -3.389 1.00 0.00 N ATOM 124 CA LEU A 13 -2.499 -6.701 -3.050 1.00 0.00 C ATOM 125 C LEU A 13 -3.788 -6.601 -2.225 1.00 0.00 C ATOM 126 O LEU A 13 -4.647 -7.455 -2.321 1.00 0.00 O ATOM 127 CB LEU A 13 -2.676 -6.004 -4.400 1.00 0.00 C ATOM 128 CG LEU A 13 -1.781 -4.764 -4.460 1.00 0.00 C ATOM 129 CD1 LEU A 13 -0.813 -4.890 -5.638 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.652 -3.518 -4.643 1.00 0.00 C ATOM 0 H LEU A 13 -2.274 -8.355 -4.381 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.705 -6.250 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.421 -6.688 -5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.719 -5.719 -4.539 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.213 -4.678 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.175 -4.007 -5.681 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.195 -5.778 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.378 -4.975 -6.566 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.017 -2.633 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.219 -3.603 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.341 -3.429 -3.803 1.00 0.00 H new ATOM 142 N PRO A 14 -3.886 -5.556 -1.439 1.00 0.00 N ATOM 143 CA PRO A 14 -5.095 -5.354 -0.594 1.00 0.00 C ATOM 144 C PRO A 14 -6.335 -5.110 -1.465 1.00 0.00 C ATOM 145 O PRO A 14 -6.272 -4.477 -2.501 1.00 0.00 O ATOM 146 CB PRO A 14 -4.734 -4.134 0.254 1.00 0.00 C ATOM 147 CG PRO A 14 -3.692 -3.414 -0.539 1.00 0.00 C ATOM 148 CD PRO A 14 -2.903 -4.474 -1.256 1.00 0.00 C ATOM 0 HA PRO A 14 -5.348 -6.220 0.018 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.605 -3.502 0.429 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.353 -4.430 1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.150 -2.724 -1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.048 -2.822 0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.518 -4.114 -2.210 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.045 -4.804 -0.670 1.00 0.00 H new ATOM 156 N ALA A 15 -7.462 -5.640 -1.055 1.00 0.00 N ATOM 157 CA ALA A 15 -8.720 -5.486 -1.853 1.00 0.00 C ATOM 158 C ALA A 15 -9.336 -4.098 -1.680 1.00 0.00 C ATOM 159 O ALA A 15 -9.561 -3.641 -0.578 1.00 0.00 O ATOM 160 CB ALA A 15 -9.661 -6.536 -1.283 1.00 0.00 C ATOM 0 H ALA A 15 -7.565 -6.177 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.530 -5.606 -2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.614 -6.496 -1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.220 -7.525 -1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.825 -6.341 -0.223 1.00 0.00 H new ATOM 166 N GLY A 16 -9.626 -3.435 -2.767 1.00 0.00 N ATOM 167 CA GLY A 16 -10.233 -2.078 -2.677 1.00 0.00 C ATOM 168 C GLY A 16 -9.109 -1.058 -2.544 1.00 0.00 C ATOM 169 O GLY A 16 -9.254 -0.026 -1.920 1.00 0.00 O ATOM 0 H GLY A 16 -9.468 -3.776 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.831 -1.870 -3.564 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.903 -2.018 -1.820 1.00 0.00 H new ATOM 173 N TRP A 17 -7.976 -1.356 -3.117 1.00 0.00 N ATOM 174 CA TRP A 17 -6.821 -0.425 -3.019 1.00 0.00 C ATOM 175 C TRP A 17 -6.351 0.003 -4.411 1.00 0.00 C ATOM 176 O TRP A 17 -6.962 -0.315 -5.412 1.00 0.00 O ATOM 177 CB TRP A 17 -5.741 -1.240 -2.310 1.00 0.00 C ATOM 178 CG TRP A 17 -6.028 -1.268 -0.844 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.135 -1.802 -0.274 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.213 -0.758 0.246 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.055 -1.632 1.097 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.888 -0.993 1.466 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.968 -0.112 0.292 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.342 -0.600 2.688 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -3.416 0.281 1.519 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.102 0.039 2.716 1.00 0.00 C ATOM 0 H TRP A 17 -7.801 -2.208 -3.650 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.068 0.493 -2.486 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -5.715 -2.255 -2.707 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.760 -0.802 -2.492 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.946 -2.281 -0.802 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.771 -1.941 1.755 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.431 0.084 -0.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.876 -0.789 3.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.455 0.774 1.542 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.672 0.346 3.658 1.00 0.00 H new ATOM 197 N GLU A 18 -5.269 0.727 -4.475 1.00 0.00 N ATOM 198 CA GLU A 18 -4.746 1.187 -5.790 1.00 0.00 C ATOM 199 C GLU A 18 -3.397 1.881 -5.599 1.00 0.00 C ATOM 200 O GLU A 18 -3.307 3.092 -5.638 1.00 0.00 O ATOM 201 CB GLU A 18 -5.783 2.182 -6.307 1.00 0.00 C ATOM 202 CG GLU A 18 -5.553 2.430 -7.799 1.00 0.00 C ATOM 203 CD GLU A 18 -6.617 1.683 -8.609 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.682 0.472 -8.489 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.345 2.338 -9.337 1.00 0.00 O ATOM 0 H GLU A 18 -4.721 1.022 -3.667 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.592 0.361 -6.485 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.788 1.794 -6.143 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.709 3.120 -5.756 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.600 3.498 -8.013 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.557 2.091 -8.086 1.00 0.00 H new ATOM 212 N MET A 19 -2.350 1.120 -5.387 1.00 0.00 N ATOM 213 CA MET A 19 -0.991 1.720 -5.188 1.00 0.00 C ATOM 214 C MET A 19 -0.741 2.854 -6.194 1.00 0.00 C ATOM 215 O MET A 19 -1.334 2.892 -7.254 1.00 0.00 O ATOM 216 CB MET A 19 -0.014 0.552 -5.386 1.00 0.00 C ATOM 217 CG MET A 19 0.179 0.212 -6.876 1.00 0.00 C ATOM 218 SD MET A 19 -1.302 -0.593 -7.537 1.00 0.00 S ATOM 219 CE MET A 19 -0.981 -2.242 -6.868 1.00 0.00 C ATOM 0 H MET A 19 -2.378 0.101 -5.343 1.00 0.00 H new ATOM 0 HA MET A 19 -0.875 2.174 -4.204 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.949 0.805 -4.944 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.386 -0.326 -4.858 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.388 1.122 -7.439 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.042 -0.443 -6.997 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.899 -2.829 -6.891 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.219 -2.737 -7.470 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.631 -2.156 -5.839 1.00 0.00 H new ATOM 229 N ALA A 20 0.112 3.784 -5.867 1.00 0.00 N ATOM 230 CA ALA A 20 0.362 4.914 -6.810 1.00 0.00 C ATOM 231 C ALA A 20 1.802 5.424 -6.692 1.00 0.00 C ATOM 232 O ALA A 20 2.127 6.496 -7.162 1.00 0.00 O ATOM 233 CB ALA A 20 -0.622 5.995 -6.366 1.00 0.00 C ATOM 0 H ALA A 20 0.643 3.813 -4.997 1.00 0.00 H new ATOM 0 HA ALA A 20 0.228 4.619 -7.851 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.512 6.871 -7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.640 5.614 -6.444 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.416 6.272 -5.332 1.00 0.00 H new ATOM 239 N LYS A 21 2.666 4.670 -6.068 1.00 0.00 N ATOM 240 CA LYS A 21 4.079 5.127 -5.920 1.00 0.00 C ATOM 241 C LYS A 21 4.118 6.508 -5.258 1.00 0.00 C ATOM 242 O LYS A 21 3.098 7.127 -5.031 1.00 0.00 O ATOM 243 CB LYS A 21 4.635 5.196 -7.345 1.00 0.00 C ATOM 244 CG LYS A 21 4.442 3.842 -8.033 1.00 0.00 C ATOM 245 CD LYS A 21 3.769 4.053 -9.391 1.00 0.00 C ATOM 246 CE LYS A 21 3.039 2.771 -9.802 1.00 0.00 C ATOM 247 NZ LYS A 21 4.072 1.950 -10.492 1.00 0.00 N ATOM 0 H LYS A 21 2.457 3.761 -5.656 1.00 0.00 H new ATOM 0 HA LYS A 21 4.665 4.455 -5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.126 5.978 -7.908 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.693 5.457 -7.322 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.405 3.348 -8.165 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.831 3.189 -7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.065 4.883 -9.335 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.514 4.317 -10.141 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.635 2.250 -8.934 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.200 2.988 -10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.650 1.053 -10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.434 2.469 -11.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.855 1.754 -9.836 1.00 0.00 H new ATOM 261 N THR A 22 5.287 6.993 -4.944 1.00 0.00 N ATOM 262 CA THR A 22 5.386 8.332 -4.295 1.00 0.00 C ATOM 263 C THR A 22 6.067 9.327 -5.238 1.00 0.00 C ATOM 264 O THR A 22 7.127 9.845 -4.950 1.00 0.00 O ATOM 265 CB THR A 22 6.239 8.105 -3.046 1.00 0.00 C ATOM 266 OG1 THR A 22 7.348 7.278 -3.377 1.00 0.00 O ATOM 267 CG2 THR A 22 5.397 7.426 -1.966 1.00 0.00 C ATOM 0 H THR A 22 6.177 6.522 -5.108 1.00 0.00 H new ATOM 0 HA THR A 22 4.408 8.746 -4.050 1.00 0.00 H new ATOM 0 HB THR A 22 6.598 9.063 -2.671 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.897 7.132 -2.579 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.007 7.265 -1.077 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.548 8.061 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.035 6.467 -2.336 1.00 0.00 H new ATOM 275 N SER A 23 5.464 9.599 -6.365 1.00 0.00 N ATOM 276 CA SER A 23 6.075 10.561 -7.330 1.00 0.00 C ATOM 277 C SER A 23 7.534 10.187 -7.608 1.00 0.00 C ATOM 278 O SER A 23 8.419 11.017 -7.552 1.00 0.00 O ATOM 279 CB SER A 23 5.986 11.924 -6.640 1.00 0.00 C ATOM 280 OG SER A 23 7.123 12.114 -5.808 1.00 0.00 O ATOM 0 H SER A 23 4.574 9.197 -6.660 1.00 0.00 H new ATOM 0 HA SER A 23 5.565 10.559 -8.293 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.932 12.717 -7.386 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.074 11.983 -6.046 1.00 0.00 H new ATOM 0 HG SER A 23 7.305 11.290 -5.309 1.00 0.00 H new HETATM 286 N ESD A 24 7.791 8.943 -7.907 1.00 0.00 N HETATM 287 CG ESD A 24 9.920 8.657 -6.849 1.00 0.00 C HETATM 288 SB ESD A 24 9.915 7.063 -5.991 1.00 0.00 S HETATM 289 CD ESD A 24 9.190 8.517 -8.188 1.00 0.00 C HETATM 290 CA ESD A 24 11.734 6.824 -5.939 1.00 0.00 C HETATM 291 C ESD A 24 12.293 5.735 -5.089 1.00 0.00 C HETATM 292 O ESD A 24 13.209 5.944 -4.318 1.00 0.00 O HETATM 0 HG2 ESD A 24 9.433 9.415 -6.235 1.00 0.00 H new HETATM 0 HG1 ESD A 24 10.945 8.990 -7.014 1.00 0.00 H new HETATM 0 HD2 ESD A 24 9.647 9.142 -8.955 1.00 0.00 H new HETATM 0 HD1 ESD A 24 9.225 7.490 -8.552 1.00 0.00 H new HETATM 0 HA2 ESD A 24 12.180 7.762 -5.609 1.00 0.00 H new HETATM 0 HA1 ESD A 24 12.073 6.652 -6.960 1.00 0.00 H new ATOM 300 N GLY A 25 11.762 4.548 -5.204 1.00 0.00 N ATOM 301 CA GLY A 25 12.278 3.419 -4.380 1.00 0.00 C ATOM 302 C GLY A 25 11.432 3.285 -3.112 1.00 0.00 C ATOM 303 O GLY A 25 11.944 3.065 -2.033 1.00 0.00 O ATOM 0 H GLY A 25 10.994 4.312 -5.832 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.244 2.492 -4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.321 3.594 -4.117 1.00 0.00 H new ATOM 307 N GLN A 26 10.139 3.414 -3.235 1.00 0.00 N ATOM 308 CA GLN A 26 9.261 3.292 -2.037 1.00 0.00 C ATOM 309 C GLN A 26 7.987 2.519 -2.389 1.00 0.00 C ATOM 310 O GLN A 26 7.727 1.457 -1.859 1.00 0.00 O ATOM 311 CB GLN A 26 8.923 4.731 -1.647 1.00 0.00 C ATOM 312 CG GLN A 26 8.890 4.852 -0.121 1.00 0.00 C ATOM 313 CD GLN A 26 10.318 4.996 0.410 1.00 0.00 C ATOM 314 OE1 GLN A 26 10.846 6.087 0.481 1.00 0.00 O ATOM 315 NE2 GLN A 26 10.969 3.931 0.789 1.00 0.00 N ATOM 0 H GLN A 26 9.653 3.598 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 26 9.745 2.751 -1.224 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.664 5.415 -2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.958 5.015 -2.066 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.292 5.715 0.173 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.416 3.972 0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.526 3.014 0.730 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.921 4.015 1.145 1.00 0.00 H new ATOM 324 N ARG A 27 7.192 3.045 -3.287 1.00 0.00 N ATOM 325 CA ARG A 27 5.929 2.347 -3.683 1.00 0.00 C ATOM 326 C ARG A 27 5.014 2.164 -2.470 1.00 0.00 C ATOM 327 O ARG A 27 5.462 2.126 -1.340 1.00 0.00 O ATOM 328 CB ARG A 27 6.368 0.988 -4.237 1.00 0.00 C ATOM 329 CG ARG A 27 5.526 0.643 -5.468 1.00 0.00 C ATOM 330 CD ARG A 27 6.042 -0.655 -6.091 1.00 0.00 C ATOM 331 NE ARG A 27 4.812 -1.408 -6.478 1.00 0.00 N ATOM 332 CZ ARG A 27 4.869 -2.393 -7.343 1.00 0.00 C ATOM 333 NH1 ARG A 27 6.006 -2.746 -7.893 1.00 0.00 N ATOM 334 NH2 ARG A 27 3.777 -3.033 -7.661 1.00 0.00 N ATOM 0 H ARG A 27 7.363 3.930 -3.764 1.00 0.00 H new ATOM 0 HA ARG A 27 5.365 2.919 -4.420 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.425 1.016 -4.502 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.250 0.217 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.479 0.533 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.577 1.453 -6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.672 -0.455 -6.958 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.646 -1.221 -5.382 1.00 0.00 H new ATOM 0 HE ARG A 27 3.915 -1.153 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.865 -2.252 -7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.031 -3.514 -8.564 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.888 -2.766 -7.238 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.813 -3.800 -8.333 1.00 0.00 H new ATOM 348 N TYR A 28 3.733 2.040 -2.692 1.00 0.00 N ATOM 349 CA TYR A 28 2.797 1.848 -1.547 1.00 0.00 C ATOM 350 C TYR A 28 1.390 1.542 -2.036 1.00 0.00 C ATOM 351 O TYR A 28 0.990 1.929 -3.113 1.00 0.00 O ATOM 352 CB TYR A 28 2.832 3.165 -0.740 1.00 0.00 C ATOM 353 CG TYR A 28 1.997 4.277 -1.379 1.00 0.00 C ATOM 354 CD1 TYR A 28 1.879 4.392 -2.775 1.00 0.00 C ATOM 355 CD2 TYR A 28 1.370 5.232 -0.558 1.00 0.00 C ATOM 356 CE1 TYR A 28 1.151 5.449 -3.335 1.00 0.00 C ATOM 357 CE2 TYR A 28 0.637 6.280 -1.126 1.00 0.00 C ATOM 358 CZ TYR A 28 0.532 6.389 -2.513 1.00 0.00 C ATOM 359 OH TYR A 28 -0.178 7.432 -3.070 1.00 0.00 O ATOM 0 H TYR A 28 3.296 2.063 -3.613 1.00 0.00 H new ATOM 0 HA TYR A 28 3.096 1.000 -0.931 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.466 2.977 0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.865 3.501 -0.647 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.351 3.663 -3.417 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.455 5.156 0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.069 5.536 -4.408 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.152 7.005 -0.490 1.00 0.00 H new ATOM 0 HH TYR A 28 0.427 7.996 -3.596 1.00 0.00 H new ATOM 369 N PHE A 29 0.632 0.858 -1.238 1.00 0.00 N ATOM 370 CA PHE A 29 -0.756 0.541 -1.640 1.00 0.00 C ATOM 371 C PHE A 29 -1.657 1.660 -1.154 1.00 0.00 C ATOM 372 O PHE A 29 -1.647 2.033 0.001 1.00 0.00 O ATOM 373 CB PHE A 29 -1.081 -0.792 -0.974 1.00 0.00 C ATOM 374 CG PHE A 29 -0.043 -1.792 -1.410 1.00 0.00 C ATOM 375 CD1 PHE A 29 0.028 -2.188 -2.752 1.00 0.00 C ATOM 376 CD2 PHE A 29 0.870 -2.292 -0.482 1.00 0.00 C ATOM 377 CE1 PHE A 29 1.016 -3.090 -3.160 1.00 0.00 C ATOM 378 CE2 PHE A 29 1.856 -3.197 -0.886 1.00 0.00 C ATOM 379 CZ PHE A 29 1.930 -3.596 -2.226 1.00 0.00 C ATOM 0 H PHE A 29 0.914 0.504 -0.324 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.893 0.459 -2.718 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.078 -0.687 0.111 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.078 -1.128 -1.259 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.678 -1.798 -3.470 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.815 -1.980 0.550 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.074 -3.396 -4.194 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.559 -3.588 -0.166 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.692 -4.294 -2.540 1.00 0.00 H new ATOM 389 N LEU A 30 -2.406 2.220 -2.038 1.00 0.00 N ATOM 390 CA LEU A 30 -3.290 3.344 -1.666 1.00 0.00 C ATOM 391 C LEU A 30 -4.741 2.853 -1.686 1.00 0.00 C ATOM 392 O LEU A 30 -5.028 1.808 -2.231 1.00 0.00 O ATOM 393 CB LEU A 30 -3.007 4.378 -2.763 1.00 0.00 C ATOM 394 CG LEU A 30 -2.736 5.766 -2.159 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.751 6.806 -3.282 1.00 0.00 C ATOM 396 CD2 LEU A 30 -3.816 6.127 -1.134 1.00 0.00 C ATOM 0 H LEU A 30 -2.447 1.946 -3.020 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.123 3.757 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.147 4.061 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.857 4.434 -3.443 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.766 5.752 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.560 7.795 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.978 6.564 -4.012 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.726 6.800 -3.770 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.607 7.112 -0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.791 6.138 -1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.819 5.388 -0.333 1.00 0.00 H new ATOM 408 N ASN A 31 -5.656 3.563 -1.080 1.00 0.00 N ATOM 409 CA ASN A 31 -7.064 3.067 -1.076 1.00 0.00 C ATOM 410 C ASN A 31 -8.072 4.201 -0.896 1.00 0.00 C ATOM 411 O ASN A 31 -7.865 5.125 -0.134 1.00 0.00 O ATOM 412 CB ASN A 31 -7.131 2.106 0.113 1.00 0.00 C ATOM 413 CG ASN A 31 -6.679 2.820 1.387 1.00 0.00 C ATOM 414 OD1 ASN A 31 -6.335 3.985 1.359 1.00 0.00 O ATOM 415 ND2 ASN A 31 -6.666 2.161 2.515 1.00 0.00 N ATOM 0 H ASN A 31 -5.495 4.447 -0.597 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.319 2.593 -2.024 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.149 1.736 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.497 1.239 -0.073 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.367 2.624 3.373 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.955 1.183 2.538 1.00 0.00 H new ATOM 422 N HIS A 32 -9.183 4.114 -1.577 1.00 0.00 N ATOM 423 CA HIS A 32 -10.236 5.157 -1.436 1.00 0.00 C ATOM 424 C HIS A 32 -11.286 4.671 -0.430 1.00 0.00 C ATOM 425 O HIS A 32 -12.421 5.101 -0.436 1.00 0.00 O ATOM 426 CB HIS A 32 -10.846 5.301 -2.831 1.00 0.00 C ATOM 427 CG HIS A 32 -11.970 6.300 -2.786 1.00 0.00 C ATOM 428 ND1 HIS A 32 -12.027 7.307 -1.833 1.00 0.00 N ATOM 429 CD2 HIS A 32 -13.087 6.461 -3.568 1.00 0.00 C ATOM 430 CE1 HIS A 32 -13.144 8.020 -2.065 1.00 0.00 C ATOM 431 NE2 HIS A 32 -13.827 7.547 -3.111 1.00 0.00 N ATOM 0 H HIS A 32 -9.406 3.361 -2.228 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.848 6.109 -1.074 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.085 5.626 -3.541 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.216 4.337 -3.179 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -13.351 5.839 -4.410 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -13.451 8.872 -1.477 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -14.703 7.905 -3.493 1.00 0.00 H new ATOM 439 N ILE A 33 -10.897 3.779 0.445 1.00 0.00 N ATOM 440 CA ILE A 33 -11.848 3.252 1.473 1.00 0.00 C ATOM 441 C ILE A 33 -11.425 3.804 2.826 1.00 0.00 C ATOM 442 O ILE A 33 -12.107 4.606 3.436 1.00 0.00 O ATOM 443 CB ILE A 33 -11.720 1.708 1.498 1.00 0.00 C ATOM 444 CG1 ILE A 33 -11.099 1.154 0.208 1.00 0.00 C ATOM 445 CG2 ILE A 33 -13.109 1.095 1.674 1.00 0.00 C ATOM 446 CD1 ILE A 33 -10.919 -0.357 0.348 1.00 0.00 C ATOM 0 H ILE A 33 -9.955 3.390 0.492 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.874 3.542 1.248 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.063 1.446 2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -11.740 1.379 -0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -10.138 1.631 0.019 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -13.027 0.008 1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -13.544 1.442 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.748 1.397 0.844 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.478 -0.757 -0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.262 -0.569 1.191 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.889 -0.825 0.518 1.00 0.00 H new ATOM 458 N ASP A 34 -10.280 3.387 3.281 1.00 0.00 N ATOM 459 CA ASP A 34 -9.761 3.882 4.582 1.00 0.00 C ATOM 460 C ASP A 34 -9.035 5.224 4.377 1.00 0.00 C ATOM 461 O ASP A 34 -8.622 5.863 5.324 1.00 0.00 O ATOM 462 CB ASP A 34 -8.791 2.794 5.048 1.00 0.00 C ATOM 463 CG ASP A 34 -8.030 3.271 6.287 1.00 0.00 C ATOM 464 OD1 ASP A 34 -8.580 4.074 7.023 1.00 0.00 O ATOM 465 OD2 ASP A 34 -6.910 2.826 6.480 1.00 0.00 O ATOM 0 H ASP A 34 -9.676 2.718 2.803 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.548 4.061 5.315 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.339 1.880 5.276 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.089 2.554 4.249 1.00 0.00 H new ATOM 470 N GLN A 35 -8.884 5.656 3.148 1.00 0.00 N ATOM 471 CA GLN A 35 -8.195 6.952 2.884 1.00 0.00 C ATOM 472 C GLN A 35 -6.803 6.964 3.520 1.00 0.00 C ATOM 473 O GLN A 35 -6.443 7.892 4.215 1.00 0.00 O ATOM 474 CB GLN A 35 -9.087 8.016 3.525 1.00 0.00 C ATOM 475 CG GLN A 35 -10.143 8.471 2.517 1.00 0.00 C ATOM 476 CD GLN A 35 -11.539 8.163 3.066 1.00 0.00 C ATOM 477 OE1 GLN A 35 -11.720 7.206 3.793 1.00 0.00 O ATOM 478 NE2 GLN A 35 -12.538 8.938 2.747 1.00 0.00 N ATOM 0 H GLN A 35 -9.210 5.163 2.316 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.052 7.126 1.818 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.569 7.613 4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.485 8.866 3.845 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.043 9.540 2.327 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.995 7.962 1.564 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.386 9.741 2.137 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.472 8.741 3.108 1.00 0.00 H new ATOM 487 N THR A 36 -6.014 5.950 3.282 1.00 0.00 N ATOM 488 CA THR A 36 -4.646 5.923 3.878 1.00 0.00 C ATOM 489 C THR A 36 -3.826 4.780 3.281 1.00 0.00 C ATOM 490 O THR A 36 -4.363 3.820 2.763 1.00 0.00 O ATOM 491 CB THR A 36 -4.846 5.700 5.383 1.00 0.00 C ATOM 492 OG1 THR A 36 -6.106 5.085 5.620 1.00 0.00 O ATOM 493 CG2 THR A 36 -4.780 7.040 6.116 1.00 0.00 C ATOM 0 H THR A 36 -6.255 5.144 2.705 1.00 0.00 H new ATOM 0 HA THR A 36 -4.106 6.848 3.676 1.00 0.00 H new ATOM 0 HB THR A 36 -4.056 5.047 5.754 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.970 4.216 6.052 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.922 6.878 7.184 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.807 7.500 5.945 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.564 7.699 5.741 1.00 0.00 H new ATOM 501 N THR A 37 -2.528 4.869 3.363 1.00 0.00 N ATOM 502 CA THR A 37 -1.670 3.783 2.812 1.00 0.00 C ATOM 503 C THR A 37 -1.045 2.998 3.964 1.00 0.00 C ATOM 504 O THR A 37 -0.451 3.559 4.864 1.00 0.00 O ATOM 505 CB THR A 37 -0.595 4.489 1.983 1.00 0.00 C ATOM 506 OG1 THR A 37 0.238 5.253 2.841 1.00 0.00 O ATOM 507 CG2 THR A 37 -1.266 5.408 0.964 1.00 0.00 C ATOM 0 H THR A 37 -2.024 5.647 3.788 1.00 0.00 H new ATOM 0 HA THR A 37 -2.231 3.075 2.202 1.00 0.00 H new ATOM 0 HB THR A 37 0.010 3.749 1.460 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.152 4.923 3.760 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.503 5.913 0.371 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.904 4.818 0.307 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.870 6.150 1.486 1.00 0.00 H new ATOM 515 N THR A 38 -1.190 1.706 3.950 1.00 0.00 N ATOM 516 CA THR A 38 -0.621 0.878 5.054 1.00 0.00 C ATOM 517 C THR A 38 0.897 0.731 4.906 1.00 0.00 C ATOM 518 O THR A 38 1.568 0.287 5.814 1.00 0.00 O ATOM 519 CB THR A 38 -1.315 -0.483 4.942 1.00 0.00 C ATOM 520 OG1 THR A 38 -0.747 -1.378 5.888 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.134 -1.050 3.532 1.00 0.00 C ATOM 0 H THR A 38 -1.678 1.183 3.223 1.00 0.00 H new ATOM 0 HA THR A 38 -0.789 1.338 6.028 1.00 0.00 H new ATOM 0 HB THR A 38 -2.379 -0.360 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.118 -1.029 6.190 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.631 -2.018 3.462 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.571 -0.365 2.805 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.071 -1.172 3.323 1.00 0.00 H new ATOM 529 N TRP A 39 1.447 1.106 3.774 1.00 0.00 N ATOM 530 CA TRP A 39 2.930 0.990 3.567 1.00 0.00 C ATOM 531 C TRP A 39 3.355 -0.485 3.565 1.00 0.00 C ATOM 532 O TRP A 39 3.735 -1.027 2.547 1.00 0.00 O ATOM 533 CB TRP A 39 3.580 1.744 4.736 1.00 0.00 C ATOM 534 CG TRP A 39 4.842 2.400 4.277 1.00 0.00 C ATOM 535 CD1 TRP A 39 6.056 2.231 4.850 1.00 0.00 C ATOM 536 CD2 TRP A 39 5.037 3.326 3.169 1.00 0.00 C ATOM 537 NE1 TRP A 39 6.983 2.993 4.165 1.00 0.00 N ATOM 538 CE2 TRP A 39 6.405 3.686 3.120 1.00 0.00 C ATOM 539 CE3 TRP A 39 4.172 3.883 2.211 1.00 0.00 C ATOM 540 CZ2 TRP A 39 6.897 4.567 2.155 1.00 0.00 C ATOM 541 CZ3 TRP A 39 4.662 4.770 1.239 1.00 0.00 C ATOM 542 CH2 TRP A 39 6.022 5.110 1.212 1.00 0.00 C ATOM 0 H TRP A 39 0.932 1.489 2.981 1.00 0.00 H new ATOM 0 HA TRP A 39 3.237 1.409 2.609 1.00 0.00 H new ATOM 0 HB2 TRP A 39 2.891 2.493 5.125 1.00 0.00 H new ATOM 0 HB3 TRP A 39 3.794 1.054 5.552 1.00 0.00 H new ATOM 0 HD1 TRP A 39 6.266 1.603 5.703 1.00 0.00 H new ATOM 0 HE1 TRP A 39 7.974 3.038 4.402 1.00 0.00 H new ATOM 0 HE3 TRP A 39 3.123 3.627 2.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.945 4.826 2.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.988 5.192 0.509 1.00 0.00 H new ATOM 0 HH2 TRP A 39 6.393 5.792 0.461 1.00 0.00 H new ATOM 553 N GLN A 40 3.286 -1.138 4.693 1.00 0.00 N ATOM 554 CA GLN A 40 3.677 -2.574 4.753 1.00 0.00 C ATOM 555 C GLN A 40 2.544 -3.390 5.381 1.00 0.00 C ATOM 556 O GLN A 40 2.102 -3.112 6.478 1.00 0.00 O ATOM 557 CB GLN A 40 4.920 -2.612 5.642 1.00 0.00 C ATOM 558 CG GLN A 40 6.145 -2.194 4.823 1.00 0.00 C ATOM 559 CD GLN A 40 7.210 -1.620 5.756 1.00 0.00 C ATOM 560 OE1 GLN A 40 7.089 -0.503 6.222 1.00 0.00 O ATOM 561 NE2 GLN A 40 8.258 -2.338 6.054 1.00 0.00 N ATOM 0 H GLN A 40 2.975 -0.737 5.578 1.00 0.00 H new ATOM 0 HA GLN A 40 3.873 -2.995 3.767 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.792 -1.943 6.493 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.063 -3.615 6.044 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.544 -3.052 4.282 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.861 -1.451 4.077 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.362 -3.275 5.665 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.973 -1.962 6.676 1.00 0.00 H new ATOM 570 N ASP A 41 2.066 -4.394 4.695 1.00 0.00 N ATOM 571 CA ASP A 41 0.957 -5.222 5.259 1.00 0.00 C ATOM 572 C ASP A 41 0.597 -6.366 4.301 1.00 0.00 C ATOM 573 O ASP A 41 0.677 -7.520 4.670 1.00 0.00 O ATOM 574 CB ASP A 41 -0.226 -4.264 5.420 1.00 0.00 C ATOM 575 CG ASP A 41 -0.571 -4.125 6.904 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.322 -4.292 7.718 1.00 0.00 O ATOM 577 OD2 ASP A 41 -1.724 -3.855 7.202 1.00 0.00 O ATOM 0 H ASP A 41 2.393 -4.677 3.771 1.00 0.00 H new ATOM 0 HA ASP A 41 1.238 -5.682 6.207 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.022 -3.289 5.000 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.089 -4.638 4.869 1.00 0.00 H new ATOM 582 N PRO A 42 0.202 -6.016 3.098 1.00 0.00 N ATOM 583 CA PRO A 42 -0.174 -7.050 2.103 1.00 0.00 C ATOM 584 C PRO A 42 1.058 -7.837 1.643 1.00 0.00 C ATOM 585 O PRO A 42 1.115 -9.043 1.774 1.00 0.00 O ATOM 586 CB PRO A 42 -0.787 -6.247 0.958 1.00 0.00 C ATOM 587 CG PRO A 42 -0.199 -4.879 1.086 1.00 0.00 C ATOM 588 CD PRO A 42 0.070 -4.653 2.551 1.00 0.00 C ATOM 0 HA PRO A 42 -0.863 -7.795 2.501 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.547 -6.691 -0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.874 -6.218 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.721 -4.799 0.508 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.885 -4.126 0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.978 -4.070 2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.744 -4.108 3.028 1.00 0.00 H new ATOM 596 N ARG A 43 2.047 -7.172 1.107 1.00 0.00 N ATOM 597 CA ARG A 43 3.269 -7.898 0.647 1.00 0.00 C ATOM 598 C ARG A 43 4.312 -6.914 0.111 1.00 0.00 C ATOM 599 O ARG A 43 4.912 -7.134 -0.923 1.00 0.00 O ATOM 600 CB ARG A 43 2.791 -8.827 -0.472 1.00 0.00 C ATOM 601 CG ARG A 43 3.103 -10.279 -0.100 1.00 0.00 C ATOM 602 CD ARG A 43 4.608 -10.438 0.128 1.00 0.00 C ATOM 603 NE ARG A 43 4.729 -11.099 1.461 1.00 0.00 N ATOM 604 CZ ARG A 43 5.889 -11.538 1.893 1.00 0.00 C ATOM 605 NH1 ARG A 43 6.972 -11.409 1.167 1.00 0.00 N ATOM 606 NH2 ARG A 43 5.962 -12.110 3.062 1.00 0.00 N ATOM 0 H ARG A 43 2.063 -6.162 0.968 1.00 0.00 H new ATOM 0 HA ARG A 43 3.742 -8.448 1.461 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.719 -8.703 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.283 -8.567 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.557 -10.560 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.773 -10.948 -0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.064 -11.043 -0.655 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.113 -9.472 0.119 1.00 0.00 H new ATOM 0 HE ARG A 43 3.900 -11.211 2.044 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.922 -10.962 0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.865 -11.755 1.517 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.123 -12.213 3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.858 -12.454 3.406 1.00 0.00 H new ATOM 620 N LYS A 44 4.536 -5.830 0.803 1.00 0.00 N ATOM 621 CA LYS A 44 5.543 -4.837 0.327 1.00 0.00 C ATOM 622 C LYS A 44 5.696 -3.708 1.348 1.00 0.00 C ATOM 623 O LYS A 44 4.728 -3.091 1.746 1.00 0.00 O ATOM 624 CB LYS A 44 4.981 -4.297 -0.988 1.00 0.00 C ATOM 625 CG LYS A 44 5.787 -4.864 -2.160 1.00 0.00 C ATOM 626 CD LYS A 44 4.847 -5.601 -3.116 1.00 0.00 C ATOM 627 CE LYS A 44 4.584 -4.730 -4.346 1.00 0.00 C ATOM 628 NZ LYS A 44 5.813 -4.865 -5.178 1.00 0.00 N ATOM 0 H LYS A 44 4.067 -5.589 1.676 1.00 0.00 H new ATOM 0 HA LYS A 44 6.529 -5.282 0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.931 -4.573 -1.088 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.026 -3.208 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.300 -4.059 -2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.555 -5.544 -1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 44 5.289 -6.551 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.908 -5.832 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.700 -5.067 -4.888 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.409 -3.692 -4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.182 -3.920 -5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.533 -5.399 -4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.583 -5.370 -6.058 1.00 0.00 H new HETATM 642 N NH2 A 45 6.885 -3.407 1.794 1.00 0.00 N TER 645 NH2 A 45 ATOM 646 N GLY B 45 13.936 10.384 7.763 1.00 0.00 N ATOM 647 CA GLY B 45 13.021 11.300 7.024 1.00 0.00 C ATOM 648 C GLY B 45 12.060 10.479 6.163 1.00 0.00 C ATOM 649 O GLY B 45 12.242 10.345 4.969 1.00 0.00 O ATOM 0 HA2 GLY B 45 12.460 11.915 7.727 1.00 0.00 H new ATOM 0 HA3 GLY B 45 13.598 11.979 6.396 1.00 0.00 H new ATOM 653 N THR B 46 11.039 9.926 6.759 1.00 0.00 N ATOM 654 CA THR B 46 10.067 9.114 5.973 1.00 0.00 C ATOM 655 C THR B 46 8.630 9.541 6.300 1.00 0.00 C ATOM 656 O THR B 46 7.951 8.883 7.064 1.00 0.00 O ATOM 657 CB THR B 46 10.311 7.669 6.413 1.00 0.00 C ATOM 658 OG1 THR B 46 10.471 7.628 7.825 1.00 0.00 O ATOM 659 CG2 THR B 46 11.575 7.134 5.738 1.00 0.00 C ATOM 0 H THR B 46 10.836 10.001 7.756 1.00 0.00 H new ATOM 0 HA THR B 46 10.198 9.241 4.898 1.00 0.00 H new ATOM 0 HB THR B 46 9.460 7.052 6.124 1.00 0.00 H new ATOM 0 HG1 THR B 46 9.677 8.008 8.255 1.00 0.00 H new ATOM 0 HG21 THR B 46 11.748 6.105 6.052 1.00 0.00 H new ATOM 0 HG22 THR B 46 11.451 7.167 4.656 1.00 0.00 H new ATOM 0 HG23 THR B 46 12.428 7.749 6.024 1.00 0.00 H new ATOM 667 N PRO B 47 8.210 10.635 5.711 1.00 0.00 N ATOM 668 CA PRO B 47 6.837 11.143 5.954 1.00 0.00 C ATOM 669 C PRO B 47 5.805 10.248 5.256 1.00 0.00 C ATOM 670 O PRO B 47 6.115 9.599 4.277 1.00 0.00 O ATOM 671 CB PRO B 47 6.854 12.538 5.334 1.00 0.00 C ATOM 672 CG PRO B 47 7.933 12.488 4.299 1.00 0.00 C ATOM 673 CD PRO B 47 8.958 11.493 4.778 1.00 0.00 C ATOM 0 HA PRO B 47 6.565 11.155 7.010 1.00 0.00 H new ATOM 0 HB2 PRO B 47 5.890 12.784 4.888 1.00 0.00 H new ATOM 0 HB3 PRO B 47 7.062 13.301 6.084 1.00 0.00 H new ATOM 0 HG2 PRO B 47 7.527 12.188 3.333 1.00 0.00 H new ATOM 0 HG3 PRO B 47 8.384 13.471 4.164 1.00 0.00 H new ATOM 0 HD2 PRO B 47 9.373 10.917 3.951 1.00 0.00 H new ATOM 0 HD3 PRO B 47 9.794 11.987 5.273 1.00 0.00 H new ATOM 681 N PRO B 48 4.603 10.238 5.784 1.00 0.00 N ATOM 682 CA PRO B 48 3.526 9.408 5.192 1.00 0.00 C ATOM 683 C PRO B 48 3.048 10.016 3.865 1.00 0.00 C ATOM 684 O PRO B 48 2.991 11.223 3.727 1.00 0.00 O ATOM 685 CB PRO B 48 2.418 9.454 6.241 1.00 0.00 C ATOM 686 CG PRO B 48 2.655 10.723 6.998 1.00 0.00 C ATOM 687 CD PRO B 48 4.138 10.987 6.962 1.00 0.00 C ATOM 0 HA PRO B 48 3.846 8.392 4.963 1.00 0.00 H new ATOM 0 HB2 PRO B 48 1.433 9.450 5.775 1.00 0.00 H new ATOM 0 HB3 PRO B 48 2.462 8.587 6.900 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.105 11.549 6.547 1.00 0.00 H new ATOM 0 HG3 PRO B 48 2.305 10.630 8.026 1.00 0.00 H new ATOM 0 HD2 PRO B 48 4.352 12.052 6.868 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.627 10.642 7.873 1.00 0.00 H new ATOM 695 N PRO B 49 2.719 9.161 2.926 1.00 0.00 N ATOM 696 CA PRO B 49 2.243 9.635 1.602 1.00 0.00 C ATOM 697 C PRO B 49 0.810 10.179 1.711 1.00 0.00 C ATOM 698 O PRO B 49 -0.115 9.425 1.938 1.00 0.00 O ATOM 699 CB PRO B 49 2.279 8.378 0.737 1.00 0.00 C ATOM 700 CG PRO B 49 2.156 7.240 1.697 1.00 0.00 C ATOM 701 CD PRO B 49 2.756 7.694 3.004 1.00 0.00 C ATOM 0 HA PRO B 49 2.848 10.446 1.195 1.00 0.00 H new ATOM 0 HB2 PRO B 49 1.463 8.374 0.014 1.00 0.00 H new ATOM 0 HB3 PRO B 49 3.208 8.316 0.170 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.111 6.960 1.830 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.677 6.360 1.320 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.183 7.326 3.855 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.775 7.327 3.123 1.00 0.00 H new ATOM 709 N PRO B 50 0.666 11.473 1.547 1.00 0.00 N ATOM 710 CA PRO B 50 -0.678 12.097 1.633 1.00 0.00 C ATOM 711 C PRO B 50 -1.507 11.757 0.390 1.00 0.00 C ATOM 712 O PRO B 50 -1.851 12.621 -0.392 1.00 0.00 O ATOM 713 CB PRO B 50 -0.378 13.592 1.692 1.00 0.00 C ATOM 714 CG PRO B 50 0.956 13.746 1.038 1.00 0.00 C ATOM 715 CD PRO B 50 1.716 12.467 1.271 1.00 0.00 C ATOM 0 HA PRO B 50 -1.256 11.749 2.489 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -1.142 14.168 1.170 1.00 0.00 H new ATOM 0 HB3 PRO B 50 -0.356 13.950 2.721 1.00 0.00 H new ATOM 0 HG2 PRO B 50 0.842 13.937 -0.029 1.00 0.00 H new ATOM 0 HG3 PRO B 50 1.495 14.596 1.458 1.00 0.00 H new ATOM 0 HD2 PRO B 50 2.308 12.190 0.399 1.00 0.00 H new ATOM 0 HD3 PRO B 50 2.407 12.560 2.109 1.00 0.00 H new ATOM 723 N TYR B 51 -1.828 10.506 0.203 1.00 0.00 N ATOM 724 CA TYR B 51 -2.634 10.115 -0.991 1.00 0.00 C ATOM 725 C TYR B 51 -1.976 10.642 -2.269 1.00 0.00 C ATOM 726 O TYR B 51 -0.857 11.115 -2.254 1.00 0.00 O ATOM 727 CB TYR B 51 -4.000 10.769 -0.779 1.00 0.00 C ATOM 728 CG TYR B 51 -5.090 9.784 -1.129 1.00 0.00 C ATOM 729 CD1 TYR B 51 -5.431 8.768 -0.228 1.00 0.00 C ATOM 730 CD2 TYR B 51 -5.759 9.888 -2.355 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.442 7.857 -0.553 1.00 0.00 C ATOM 732 CE2 TYR B 51 -6.770 8.975 -2.680 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.112 7.960 -1.780 1.00 0.00 C ATOM 734 OH TYR B 51 -8.106 7.060 -2.100 1.00 0.00 O ATOM 0 H TYR B 51 -1.568 9.739 0.823 1.00 0.00 H new ATOM 0 HA TYR B 51 -2.714 9.033 -1.100 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -4.104 11.090 0.257 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -4.088 11.661 -1.399 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -4.914 8.688 0.717 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -5.495 10.672 -3.049 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.706 7.074 0.142 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.286 9.054 -3.626 1.00 0.00 H new ATOM 0 HH TYR B 51 -8.468 7.274 -2.985 1.00 0.00 H new ATOM 744 N THR B 52 -2.663 10.564 -3.376 1.00 0.00 N ATOM 745 CA THR B 52 -2.077 11.061 -4.655 1.00 0.00 C ATOM 746 C THR B 52 -2.765 12.361 -5.082 1.00 0.00 C ATOM 747 O THR B 52 -3.802 12.347 -5.713 1.00 0.00 O ATOM 748 CB THR B 52 -2.347 9.952 -5.672 1.00 0.00 C ATOM 749 OG1 THR B 52 -3.631 9.394 -5.432 1.00 0.00 O ATOM 750 CG2 THR B 52 -1.282 8.862 -5.538 1.00 0.00 C ATOM 0 H THR B 52 -3.604 10.178 -3.451 1.00 0.00 H new ATOM 0 HA THR B 52 -1.013 11.280 -4.564 1.00 0.00 H new ATOM 0 HB THR B 52 -2.313 10.367 -6.679 1.00 0.00 H new ATOM 0 HG1 THR B 52 -4.302 10.108 -5.425 1.00 0.00 H new ATOM 0 HG21 THR B 52 -1.476 8.072 -6.264 1.00 0.00 H new ATOM 0 HG22 THR B 52 -0.297 9.291 -5.723 1.00 0.00 H new ATOM 0 HG23 THR B 52 -1.313 8.445 -4.531 1.00 0.00 H new ATOM 758 N VAL B 53 -2.194 13.485 -4.741 1.00 0.00 N ATOM 759 CA VAL B 53 -2.815 14.783 -5.128 1.00 0.00 C ATOM 760 C VAL B 53 -2.246 15.265 -6.465 1.00 0.00 C ATOM 761 O VAL B 53 -1.752 16.368 -6.579 1.00 0.00 O ATOM 762 CB VAL B 53 -2.441 15.751 -4.005 1.00 0.00 C ATOM 763 CG1 VAL B 53 -2.996 15.234 -2.677 1.00 0.00 C ATOM 764 CG2 VAL B 53 -0.918 15.859 -3.912 1.00 0.00 C ATOM 0 H VAL B 53 -1.325 13.560 -4.212 1.00 0.00 H new ATOM 0 HA VAL B 53 -3.895 14.703 -5.254 1.00 0.00 H new ATOM 0 HB VAL B 53 -2.864 16.733 -4.217 1.00 0.00 H new ATOM 0 HG11 VAL B 53 -2.729 15.925 -1.877 1.00 0.00 H new ATOM 0 HG12 VAL B 53 -4.081 15.156 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL B 53 -2.574 14.252 -2.464 1.00 0.00 H new ATOM 0 HG21 VAL B 53 -0.650 16.549 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL B 53 -0.496 14.877 -3.701 1.00 0.00 H new ATOM 0 HG23 VAL B 53 -0.521 16.229 -4.857 1.00 0.00 H new ATOM 774 N GLY B 54 -2.310 14.444 -7.478 1.00 0.00 N ATOM 775 CA GLY B 54 -1.772 14.856 -8.805 1.00 0.00 C ATOM 776 C GLY B 54 -2.885 15.511 -9.627 1.00 0.00 C ATOM 777 O GLY B 54 -4.041 15.305 -9.291 1.00 0.00 O ATOM 778 OXT GLY B 54 -2.563 16.207 -10.575 1.00 0.00 O ATOM 0 H GLY B 54 -2.711 13.507 -7.444 1.00 0.00 H new ATOM 0 HA2 GLY B 54 -0.945 15.553 -8.673 1.00 0.00 H new ATOM 0 HA3 GLY B 54 -1.377 13.989 -9.334 1.00 0.00 H new TER 782 GLY B 54