USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TRP N :NH3+ 135:sc= 0.0738 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -1.05 K(o=-1.1,f=-0.032) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc=-0.00346 (180deg=-0.0804) USER MOD Single : A 15 SER OG : rot 1:sc= 1.2 USER MOD Single : A 17 LYS NZ :NH3+ -127:sc=-0.00825 (180deg=-1.03) USER MOD Single : A 18 LYS NZ :NH3+ 135:sc= -0.376 (180deg=-0.796) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -151:sc= 0.0922 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.14 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0741 USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= 0.0344 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -125:sc= -2.02! (180deg=-4.8!) USER MOD Single : A 38 SER OG : rot 23:sc= 2.07 USER MOD Single : A 43 ASN : amide:sc= 1.92 K(o=1.9,f=-9.4!) USER MOD Single : A 45 ASN : amide:sc= -0.937 K(o=-0.94,f=-2.7) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.0287) USER MOD Single : A 56 LYS NZ :NH3+ 138:sc= 0.48 (180deg=0.0655) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.493 -12.782 3.350 1.00 0.00 N ATOM 2 CA TRP A 1 12.012 -11.710 2.531 1.00 0.00 C ATOM 3 C TRP A 1 13.174 -10.732 2.328 1.00 0.00 C ATOM 4 O TRP A 1 14.004 -10.514 3.207 1.00 0.00 O ATOM 5 CB TRP A 1 10.736 -11.025 3.161 1.00 0.00 C ATOM 6 CG TRP A 1 10.208 -9.793 2.454 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.322 -9.668 1.419 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.631 -8.465 2.792 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.166 -8.360 1.084 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.983 -7.602 1.895 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.499 -7.981 3.776 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.190 -6.239 1.961 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.678 -6.593 3.863 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.025 -5.730 2.968 1.00 0.00 C ATOM 0 H1 TRP A 1 11.793 -12.996 4.089 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.645 -13.626 2.762 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.391 -12.503 3.795 1.00 0.00 H new ATOM 0 HA TRP A 1 11.681 -12.084 1.562 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.936 -11.765 3.199 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.969 -10.753 4.191 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.818 -10.492 0.936 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.549 -8.000 0.356 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.014 -8.653 4.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.718 -5.576 1.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.324 -6.184 4.625 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.167 -4.663 3.055 1.00 0.00 H new ATOM 25 N GLN A 2 13.197 -10.091 1.137 1.00 0.00 N ATOM 26 CA GLN A 2 14.053 -9.003 0.680 1.00 0.00 C ATOM 27 C GLN A 2 13.014 -8.297 -0.162 1.00 0.00 C ATOM 28 O GLN A 2 12.179 -9.042 -0.681 1.00 0.00 O ATOM 29 CB GLN A 2 15.292 -9.416 -0.183 1.00 0.00 C ATOM 30 CG GLN A 2 16.382 -10.243 0.555 1.00 0.00 C ATOM 31 CD GLN A 2 16.138 -11.751 0.631 1.00 0.00 C ATOM 32 OE1 GLN A 2 16.778 -12.450 1.403 1.00 0.00 O ATOM 33 NE2 GLN A 2 15.233 -12.322 -0.184 1.00 0.00 N ATOM 0 H GLN A 2 12.542 -10.362 0.404 1.00 0.00 H new ATOM 0 HA GLN A 2 14.542 -8.453 1.484 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.940 -9.994 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.754 -8.511 -0.578 1.00 0.00 H new ATOM 0 HG2 GLN A 2 17.338 -10.074 0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 2 16.477 -9.858 1.570 1.00 0.00 H new ATOM 0 HE21 GLN A 2 14.695 -11.746 -0.831 1.00 0.00 H new ATOM 0 HE22 GLN A 2 15.085 -13.331 -0.155 1.00 0.00 H new ATOM 42 N PRO A 3 12.945 -6.977 -0.373 1.00 0.00 N ATOM 43 CA PRO A 3 11.763 -6.339 -0.936 1.00 0.00 C ATOM 44 C PRO A 3 11.639 -6.420 -2.484 1.00 0.00 C ATOM 45 O PRO A 3 12.587 -6.041 -3.175 1.00 0.00 O ATOM 46 CB PRO A 3 11.887 -4.887 -0.459 1.00 0.00 C ATOM 47 CG PRO A 3 13.417 -4.660 -0.429 1.00 0.00 C ATOM 48 CD PRO A 3 13.913 -6.005 0.126 1.00 0.00 C ATOM 0 HA PRO A 3 10.858 -6.848 -0.604 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.390 -4.195 -1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.439 -4.746 0.524 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.821 -4.451 -1.420 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.696 -3.823 0.212 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.921 -6.232 -0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.946 -5.999 1.215 1.00 0.00 H new ATOM 56 N PRO A 4 10.523 -6.978 -3.027 1.00 0.00 N ATOM 57 CA PRO A 4 10.176 -7.042 -4.458 1.00 0.00 C ATOM 58 C PRO A 4 9.700 -5.690 -5.048 1.00 0.00 C ATOM 59 O PRO A 4 10.504 -4.762 -5.105 1.00 0.00 O ATOM 60 CB PRO A 4 9.097 -8.168 -4.518 1.00 0.00 C ATOM 61 CG PRO A 4 9.374 -8.977 -3.250 1.00 0.00 C ATOM 62 CD PRO A 4 9.652 -7.850 -2.248 1.00 0.00 C ATOM 0 HA PRO A 4 11.041 -7.262 -5.084 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.087 -7.759 -4.523 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.199 -8.777 -5.416 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.522 -9.591 -2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.226 -9.648 -3.365 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.738 -7.344 -1.935 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.139 -8.215 -1.344 1.00 0.00 H new ATOM 70 N TRP A 5 8.410 -5.563 -5.509 1.00 0.00 N ATOM 71 CA TRP A 5 7.799 -4.358 -6.093 1.00 0.00 C ATOM 72 C TRP A 5 7.170 -3.404 -5.088 1.00 0.00 C ATOM 73 O TRP A 5 7.673 -2.312 -4.817 1.00 0.00 O ATOM 74 CB TRP A 5 6.798 -4.608 -7.293 1.00 0.00 C ATOM 75 CG TRP A 5 5.742 -5.733 -7.304 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.963 -7.018 -7.716 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.295 -5.596 -7.240 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.763 -7.684 -7.913 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.733 -6.813 -7.689 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.454 -4.579 -6.788 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.351 -7.001 -7.742 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.075 -4.768 -6.834 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.518 -5.952 -7.322 1.00 0.00 C ATOM 0 H TRP A 5 7.755 -6.344 -5.473 1.00 0.00 H new ATOM 0 HA TRP A 5 8.680 -3.870 -6.510 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.253 -3.675 -7.437 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.414 -4.757 -8.180 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.939 -7.455 -7.867 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.665 -8.663 -8.181 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.867 -3.657 -6.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.933 -7.931 -8.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.422 -3.982 -6.485 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.445 -6.061 -7.376 1.00 0.00 H new ATOM 94 N TYR A 6 6.012 -3.835 -4.529 1.00 0.00 N ATOM 95 CA TYR A 6 5.020 -3.218 -3.634 1.00 0.00 C ATOM 96 C TYR A 6 5.504 -2.189 -2.637 1.00 0.00 C ATOM 97 O TYR A 6 5.073 -1.044 -2.566 1.00 0.00 O ATOM 98 CB TYR A 6 4.230 -4.361 -2.887 1.00 0.00 C ATOM 99 CG TYR A 6 4.432 -5.760 -3.453 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.468 -6.601 -2.994 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.498 -6.321 -4.333 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.522 -7.947 -3.413 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.552 -7.661 -4.742 1.00 0.00 C ATOM 104 CZ TYR A 6 4.590 -8.462 -4.299 1.00 0.00 C ATOM 105 OH TYR A 6 4.671 -9.811 -4.685 1.00 0.00 O ATOM 0 H TYR A 6 5.712 -4.787 -4.739 1.00 0.00 H new ATOM 0 HA TYR A 6 4.392 -2.628 -4.302 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.529 -4.363 -1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.166 -4.124 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.220 -6.214 -2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.703 -5.696 -4.712 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.305 -8.588 -3.036 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.792 -8.064 -5.395 1.00 0.00 H new ATOM 0 HH TYR A 6 3.944 -10.017 -5.309 1.00 0.00 H new ATOM 115 N CYS A 7 6.502 -2.593 -1.847 1.00 0.00 N ATOM 116 CA CYS A 7 7.181 -1.936 -0.743 1.00 0.00 C ATOM 117 C CYS A 7 7.773 -0.586 -1.029 1.00 0.00 C ATOM 118 O CYS A 7 7.814 0.268 -0.159 1.00 0.00 O ATOM 119 CB CYS A 7 8.301 -2.872 -0.191 1.00 0.00 C ATOM 120 SG CYS A 7 7.774 -4.595 -0.381 1.00 0.00 S ATOM 0 H CYS A 7 6.902 -3.519 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 7 6.393 -1.749 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.233 -2.702 -0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.494 -2.651 0.859 1.00 0.00 H new ATOM 125 N LYS A 8 8.239 -0.451 -2.292 1.00 0.00 N ATOM 126 CA LYS A 8 8.902 0.662 -2.919 1.00 0.00 C ATOM 127 C LYS A 8 8.015 1.242 -4.022 1.00 0.00 C ATOM 128 O LYS A 8 8.499 1.986 -4.871 1.00 0.00 O ATOM 129 CB LYS A 8 10.188 0.064 -3.581 1.00 0.00 C ATOM 130 CG LYS A 8 11.141 -0.640 -2.591 1.00 0.00 C ATOM 131 CD LYS A 8 11.802 -1.920 -3.133 1.00 0.00 C ATOM 132 CE LYS A 8 12.767 -1.705 -4.310 1.00 0.00 C ATOM 133 NZ LYS A 8 13.899 -0.832 -3.914 1.00 0.00 N ATOM 0 H LYS A 8 8.136 -1.221 -2.952 1.00 0.00 H new ATOM 0 HA LYS A 8 9.124 1.450 -2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.889 -0.649 -4.350 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.731 0.865 -4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.923 0.061 -2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.585 -0.890 -1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.346 -2.402 -2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.019 -2.610 -3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.147 -2.667 -4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.232 -1.256 -5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.597 -0.797 -4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.547 0.128 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.349 -1.214 -3.057 1.00 0.00 H new ATOM 147 N GLU A 9 6.702 0.878 -4.081 1.00 0.00 N ATOM 148 CA GLU A 9 5.813 1.197 -5.190 1.00 0.00 C ATOM 149 C GLU A 9 5.056 2.522 -5.031 1.00 0.00 C ATOM 150 O GLU A 9 4.630 2.815 -3.910 1.00 0.00 O ATOM 151 CB GLU A 9 4.846 0.026 -5.416 1.00 0.00 C ATOM 152 CG GLU A 9 4.077 0.013 -6.749 1.00 0.00 C ATOM 153 CD GLU A 9 4.960 -0.286 -7.963 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.158 -0.638 -7.798 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.418 -0.162 -9.093 1.00 0.00 O ATOM 0 H GLU A 9 6.244 0.348 -3.339 1.00 0.00 H new ATOM 0 HA GLU A 9 6.441 1.342 -6.069 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.412 -0.902 -5.341 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.119 0.023 -4.604 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.284 -0.733 -6.694 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.595 0.980 -6.890 1.00 0.00 H new ATOM 162 N PRO A 10 4.821 3.345 -6.097 1.00 0.00 N ATOM 163 CA PRO A 10 4.225 4.670 -6.005 1.00 0.00 C ATOM 164 C PRO A 10 2.749 4.698 -5.589 1.00 0.00 C ATOM 165 O PRO A 10 1.891 4.217 -6.319 1.00 0.00 O ATOM 166 CB PRO A 10 4.416 5.300 -7.409 1.00 0.00 C ATOM 167 CG PRO A 10 5.608 4.542 -7.974 1.00 0.00 C ATOM 168 CD PRO A 10 5.340 3.137 -7.442 1.00 0.00 C ATOM 0 HA PRO A 10 4.717 5.226 -5.207 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.529 5.175 -8.030 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.613 6.370 -7.346 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.637 4.572 -9.063 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.557 4.943 -7.619 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.621 2.607 -8.067 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.251 2.539 -7.427 1.00 0.00 H new ATOM 176 N VAL A 11 2.443 5.325 -4.433 1.00 0.00 N ATOM 177 CA VAL A 11 1.124 5.562 -3.851 1.00 0.00 C ATOM 178 C VAL A 11 0.311 6.599 -4.666 1.00 0.00 C ATOM 179 O VAL A 11 0.828 7.657 -5.025 1.00 0.00 O ATOM 180 CB VAL A 11 1.318 5.899 -2.371 1.00 0.00 C ATOM 181 CG1 VAL A 11 2.098 7.215 -2.103 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.016 5.833 -1.622 1.00 0.00 C ATOM 0 H VAL A 11 3.181 5.706 -3.841 1.00 0.00 H new ATOM 0 HA VAL A 11 0.503 4.668 -3.904 1.00 0.00 H new ATOM 0 HB VAL A 11 1.973 5.127 -1.967 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.187 7.373 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.093 7.144 -2.543 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.562 8.053 -2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.144 6.076 -0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.714 6.548 -2.058 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.429 4.828 -1.703 1.00 0.00 H new ATOM 192 N ARG A 12 -0.952 6.256 -5.058 1.00 0.00 N ATOM 193 CA ARG A 12 -1.796 7.017 -5.990 1.00 0.00 C ATOM 194 C ARG A 12 -3.274 7.022 -5.609 1.00 0.00 C ATOM 195 O ARG A 12 -3.857 5.937 -5.521 1.00 0.00 O ATOM 196 CB ARG A 12 -1.768 6.346 -7.394 1.00 0.00 C ATOM 197 CG ARG A 12 -0.427 6.377 -8.125 1.00 0.00 C ATOM 198 CD ARG A 12 -0.114 7.671 -8.902 1.00 0.00 C ATOM 199 NE ARG A 12 -0.323 8.944 -8.081 1.00 0.00 N ATOM 200 CZ ARG A 12 -1.295 9.836 -8.325 1.00 0.00 C ATOM 201 NH1 ARG A 12 -2.222 9.663 -9.253 1.00 0.00 N ATOM 202 NH2 ARG A 12 -1.356 10.938 -7.602 1.00 0.00 N ATOM 0 H ARG A 12 -1.412 5.413 -4.715 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.393 8.030 -5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.075 5.306 -7.284 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.513 6.834 -8.023 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.366 6.213 -7.396 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.396 5.540 -8.823 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.919 7.637 -9.247 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.745 7.713 -9.790 1.00 0.00 H new ATOM 0 HE ARG A 12 0.312 9.125 -7.304 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.220 8.818 -9.825 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.939 10.374 -9.397 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.669 11.104 -6.867 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.090 11.624 -7.778 1.00 0.00 H new ATOM 216 N ILE A 13 -3.910 8.226 -5.408 1.00 0.00 N ATOM 217 CA ILE A 13 -5.313 8.454 -5.033 1.00 0.00 C ATOM 218 C ILE A 13 -6.313 8.519 -6.190 1.00 0.00 C ATOM 219 O ILE A 13 -7.427 7.988 -6.107 1.00 0.00 O ATOM 220 CB ILE A 13 -5.473 9.624 -4.043 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.812 9.514 -3.296 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.360 11.046 -4.619 1.00 0.00 C ATOM 223 CD1 ILE A 13 -6.971 10.361 -2.023 1.00 0.00 C ATOM 0 H ILE A 13 -3.406 9.106 -5.516 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.592 7.539 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.612 9.508 -3.384 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.609 9.788 -3.987 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.966 8.469 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.491 11.774 -3.819 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.377 11.178 -5.072 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.131 11.195 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.959 10.191 -1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.207 10.077 -1.299 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.860 11.416 -2.272 1.00 0.00 H new ATOM 235 N GLY A 14 -5.941 9.212 -7.302 1.00 0.00 N ATOM 236 CA GLY A 14 -6.852 9.477 -8.435 1.00 0.00 C ATOM 237 C GLY A 14 -7.776 10.680 -8.228 1.00 0.00 C ATOM 238 O GLY A 14 -7.562 11.521 -7.354 1.00 0.00 O ATOM 0 H GLY A 14 -5.005 9.597 -7.431 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.258 9.640 -9.334 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.462 8.591 -8.612 1.00 0.00 H new ATOM 242 N SER A 15 -8.837 10.832 -9.051 1.00 0.00 N ATOM 243 CA SER A 15 -9.764 11.964 -8.896 1.00 0.00 C ATOM 244 C SER A 15 -11.031 11.635 -9.643 1.00 0.00 C ATOM 245 O SER A 15 -11.326 12.229 -10.680 1.00 0.00 O ATOM 246 CB SER A 15 -9.223 13.347 -9.413 1.00 0.00 C ATOM 247 OG SER A 15 -8.122 13.806 -8.628 1.00 0.00 O ATOM 0 H SER A 15 -9.066 10.196 -9.814 1.00 0.00 H new ATOM 0 HA SER A 15 -9.918 12.089 -7.824 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.914 13.252 -10.454 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.024 14.086 -9.385 1.00 0.00 H new ATOM 0 HG SER A 15 -7.926 13.151 -7.926 1.00 0.00 H new ATOM 253 N CYS A 16 -11.811 10.653 -9.141 1.00 0.00 N ATOM 254 CA CYS A 16 -12.992 10.169 -9.819 1.00 0.00 C ATOM 255 C CYS A 16 -14.256 10.395 -9.026 1.00 0.00 C ATOM 256 O CYS A 16 -15.012 11.331 -9.266 1.00 0.00 O ATOM 257 CB CYS A 16 -12.823 8.656 -10.161 1.00 0.00 C ATOM 258 SG CYS A 16 -11.795 8.386 -11.636 1.00 0.00 S ATOM 0 H CYS A 16 -11.624 10.186 -8.254 1.00 0.00 H new ATOM 0 HA CYS A 16 -13.096 10.744 -10.739 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.374 8.143 -9.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -13.805 8.211 -10.320 1.00 0.00 H new ATOM 263 N LYS A 17 -14.550 9.444 -8.120 1.00 0.00 N ATOM 264 CA LYS A 17 -15.828 9.361 -7.428 1.00 0.00 C ATOM 265 C LYS A 17 -15.812 9.884 -6.012 1.00 0.00 C ATOM 266 O LYS A 17 -16.512 10.831 -5.670 1.00 0.00 O ATOM 267 CB LYS A 17 -16.345 7.884 -7.428 1.00 0.00 C ATOM 268 CG LYS A 17 -16.569 7.281 -8.826 1.00 0.00 C ATOM 269 CD LYS A 17 -17.650 7.959 -9.699 1.00 0.00 C ATOM 270 CE LYS A 17 -19.109 7.791 -9.227 1.00 0.00 C ATOM 271 NZ LYS A 17 -19.468 8.753 -8.159 1.00 0.00 N ATOM 0 H LYS A 17 -13.894 8.710 -7.853 1.00 0.00 H new ATOM 0 HA LYS A 17 -16.501 10.012 -7.986 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -15.629 7.263 -6.890 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.283 7.842 -6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -15.623 7.311 -9.367 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -16.835 6.231 -8.707 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -17.428 9.025 -9.753 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.570 7.564 -10.712 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -19.781 7.925 -10.075 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -19.256 6.775 -8.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -19.862 8.238 -7.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -18.618 9.273 -7.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -20.176 9.424 -8.520 1.00 0.00 H new ATOM 285 N LYS A 18 -15.053 9.221 -5.132 1.00 0.00 N ATOM 286 CA LYS A 18 -15.076 9.514 -3.715 1.00 0.00 C ATOM 287 C LYS A 18 -13.652 9.322 -3.271 1.00 0.00 C ATOM 288 O LYS A 18 -12.723 9.448 -4.069 1.00 0.00 O ATOM 289 CB LYS A 18 -16.105 8.518 -3.054 1.00 0.00 C ATOM 290 CG LYS A 18 -16.480 8.602 -1.557 1.00 0.00 C ATOM 291 CD LYS A 18 -17.001 9.984 -1.121 1.00 0.00 C ATOM 292 CE LYS A 18 -16.730 10.314 0.352 1.00 0.00 C ATOM 293 NZ LYS A 18 -15.271 10.453 0.569 1.00 0.00 N ATOM 0 H LYS A 18 -14.412 8.471 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.400 10.517 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.034 8.607 -3.616 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.724 7.512 -3.226 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.241 7.853 -1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.605 8.349 -0.959 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.539 10.749 -1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.075 10.030 -1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.239 11.238 0.628 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.130 9.527 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.085 11.298 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.911 9.611 1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.791 10.549 -0.349 1.00 0.00 H new ATOM 307 N GLN A 19 -13.463 8.989 -1.991 1.00 0.00 N ATOM 308 CA GLN A 19 -12.236 8.585 -1.372 1.00 0.00 C ATOM 309 C GLN A 19 -12.685 7.337 -0.610 1.00 0.00 C ATOM 310 O GLN A 19 -13.441 7.442 0.352 1.00 0.00 O ATOM 311 CB GLN A 19 -11.612 9.658 -0.416 1.00 0.00 C ATOM 312 CG GLN A 19 -11.908 11.161 -0.647 1.00 0.00 C ATOM 313 CD GLN A 19 -11.322 11.728 -1.937 1.00 0.00 C ATOM 314 OE1 GLN A 19 -10.114 11.685 -2.106 1.00 0.00 O ATOM 315 NE2 GLN A 19 -12.121 12.297 -2.867 1.00 0.00 N ATOM 0 H GLN A 19 -14.235 9.002 -1.325 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.434 8.424 -2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.932 9.416 0.597 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.530 9.531 -0.447 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.988 11.309 -0.657 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.516 11.730 0.196 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.130 12.330 -2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.715 12.693 -3.715 1.00 0.00 H new ATOM 324 N PHE A 20 -12.267 6.116 -1.020 1.00 0.00 N ATOM 325 CA PHE A 20 -12.581 4.847 -0.376 1.00 0.00 C ATOM 326 C PHE A 20 -11.315 4.349 0.341 1.00 0.00 C ATOM 327 O PHE A 20 -10.233 4.456 -0.234 1.00 0.00 O ATOM 328 CB PHE A 20 -13.044 3.794 -1.429 1.00 0.00 C ATOM 329 CG PHE A 20 -14.089 4.335 -2.399 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.407 4.575 -1.945 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.817 4.567 -3.773 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.431 4.938 -2.834 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.837 4.958 -4.658 1.00 0.00 C ATOM 334 CZ PHE A 20 -16.148 5.111 -4.194 1.00 0.00 C ATOM 0 H PHE A 20 -11.678 5.999 -1.844 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.393 4.987 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.178 3.449 -1.993 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.453 2.927 -0.911 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.630 4.477 -0.893 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.811 4.441 -4.144 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.437 5.084 -2.469 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.608 5.141 -5.698 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.940 5.362 -4.884 1.00 0.00 H new ATOM 344 N SER A 21 -11.389 3.789 1.590 1.00 0.00 N ATOM 345 CA SER A 21 -10.239 3.366 2.428 1.00 0.00 C ATOM 346 C SER A 21 -9.379 2.199 1.918 1.00 0.00 C ATOM 347 O SER A 21 -9.869 1.089 1.733 1.00 0.00 O ATOM 348 CB SER A 21 -10.713 3.011 3.886 1.00 0.00 C ATOM 349 OG SER A 21 -9.666 3.069 4.864 1.00 0.00 O ATOM 0 H SER A 21 -12.284 3.618 2.048 1.00 0.00 H new ATOM 0 HA SER A 21 -9.592 4.243 2.390 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.508 3.698 4.177 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.142 2.009 3.885 1.00 0.00 H new ATOM 0 HG SER A 21 -10.028 2.840 5.745 1.00 0.00 H new ATOM 355 N SER A 22 -8.051 2.473 1.721 1.00 0.00 N ATOM 356 CA SER A 22 -6.979 1.558 1.299 1.00 0.00 C ATOM 357 C SER A 22 -5.907 1.408 2.399 1.00 0.00 C ATOM 358 O SER A 22 -6.073 1.848 3.535 1.00 0.00 O ATOM 359 CB SER A 22 -6.376 2.016 -0.105 1.00 0.00 C ATOM 360 OG SER A 22 -5.013 2.453 -0.156 1.00 0.00 O ATOM 0 H SER A 22 -7.692 3.416 1.869 1.00 0.00 H new ATOM 0 HA SER A 22 -7.400 0.563 1.153 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.482 1.182 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.998 2.827 -0.484 1.00 0.00 H new ATOM 0 HG SER A 22 -4.904 3.101 -0.883 1.00 0.00 H new ATOM 366 N PHE A 23 -4.762 0.790 2.020 1.00 0.00 N ATOM 367 CA PHE A 23 -3.517 0.589 2.771 1.00 0.00 C ATOM 368 C PHE A 23 -2.363 0.544 1.776 1.00 0.00 C ATOM 369 O PHE A 23 -2.535 0.037 0.671 1.00 0.00 O ATOM 370 CB PHE A 23 -3.468 -0.747 3.586 1.00 0.00 C ATOM 371 CG PHE A 23 -4.109 -0.641 4.939 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.370 -0.170 6.040 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.433 -1.073 5.139 1.00 0.00 C ATOM 374 CE1 PHE A 23 -3.942 -0.113 7.318 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.007 -1.036 6.421 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.261 -0.554 7.509 1.00 0.00 C ATOM 0 H PHE A 23 -4.689 0.383 1.088 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.451 1.413 3.482 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.967 -1.531 3.016 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.429 -1.053 3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.349 0.152 5.898 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.012 -1.435 4.302 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.371 0.268 8.152 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.021 -1.378 6.570 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.703 -0.523 8.494 1.00 0.00 H new ATOM 386 N TYR A 24 -1.153 0.975 2.212 1.00 0.00 N ATOM 387 CA TYR A 24 0.120 0.869 1.489 1.00 0.00 C ATOM 388 C TYR A 24 1.267 0.625 2.490 1.00 0.00 C ATOM 389 O TYR A 24 1.100 0.818 3.694 1.00 0.00 O ATOM 390 CB TYR A 24 0.396 2.044 0.470 1.00 0.00 C ATOM 391 CG TYR A 24 0.964 3.346 1.036 1.00 0.00 C ATOM 392 CD1 TYR A 24 0.171 4.268 1.754 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.334 3.650 0.851 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.713 5.474 2.236 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.887 4.841 1.372 1.00 0.00 C ATOM 396 CZ TYR A 24 2.070 5.762 2.040 1.00 0.00 C ATOM 397 OH TYR A 24 2.607 6.977 2.523 1.00 0.00 O ATOM 0 H TYR A 24 -1.043 1.425 3.121 1.00 0.00 H new ATOM 0 HA TYR A 24 0.052 0.001 0.833 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.087 1.677 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.540 2.277 -0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.870 4.044 1.936 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.964 2.963 0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.082 6.178 2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.942 5.042 1.255 1.00 0.00 H new ATOM 0 HH TYR A 24 3.562 7.022 2.306 1.00 0.00 H new ATOM 407 N PHE A 25 2.479 0.216 2.028 1.00 0.00 N ATOM 408 CA PHE A 25 3.665 0.017 2.860 1.00 0.00 C ATOM 409 C PHE A 25 4.552 1.264 2.763 1.00 0.00 C ATOM 410 O PHE A 25 4.924 1.663 1.658 1.00 0.00 O ATOM 411 CB PHE A 25 4.451 -1.252 2.365 1.00 0.00 C ATOM 412 CG PHE A 25 5.385 -1.830 3.411 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.731 -1.412 3.504 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.946 -2.855 4.286 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.562 -1.992 4.479 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.754 -3.428 5.259 1.00 0.00 C ATOM 417 CZ PHE A 25 7.077 -2.985 5.346 1.00 0.00 C ATOM 0 H PHE A 25 2.647 0.015 1.042 1.00 0.00 H new ATOM 0 HA PHE A 25 3.372 -0.139 3.898 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.736 -2.018 2.064 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.029 -0.989 1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.117 -0.657 2.835 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.930 -3.209 4.191 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.589 -1.669 4.562 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.374 -4.189 5.925 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.734 -3.412 6.089 1.00 0.00 H new ATOM 427 N LYS A 26 4.948 1.924 3.907 1.00 0.00 N ATOM 428 CA LYS A 26 5.884 3.023 3.884 1.00 0.00 C ATOM 429 C LYS A 26 7.302 2.455 3.909 1.00 0.00 C ATOM 430 O LYS A 26 7.785 1.999 4.948 1.00 0.00 O ATOM 431 CB LYS A 26 5.740 4.103 4.984 1.00 0.00 C ATOM 432 CG LYS A 26 6.533 5.312 4.506 1.00 0.00 C ATOM 433 CD LYS A 26 6.092 6.664 4.986 1.00 0.00 C ATOM 434 CE LYS A 26 6.354 6.935 6.464 1.00 0.00 C ATOM 435 NZ LYS A 26 6.013 8.332 6.814 1.00 0.00 N ATOM 0 H LYS A 26 4.611 1.685 4.840 1.00 0.00 H new ATOM 0 HA LYS A 26 5.653 3.562 2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.693 4.362 5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.123 3.740 5.938 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.572 5.172 4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.512 5.319 3.416 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.600 7.427 4.396 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.024 6.771 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.765 6.249 7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.403 6.744 6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.200 8.492 7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.593 8.983 6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.006 8.504 6.617 1.00 0.00 H new ATOM 449 N TRP A 27 7.986 2.449 2.736 1.00 0.00 N ATOM 450 CA TRP A 27 9.313 1.926 2.429 1.00 0.00 C ATOM 451 C TRP A 27 10.449 2.262 3.401 1.00 0.00 C ATOM 452 O TRP A 27 11.268 1.427 3.779 1.00 0.00 O ATOM 453 CB TRP A 27 9.615 2.509 1.026 1.00 0.00 C ATOM 454 CG TRP A 27 10.997 2.376 0.415 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.756 3.376 -0.099 1.00 0.00 C ATOM 456 CD2 TRP A 27 11.809 1.191 0.405 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.995 2.896 -0.443 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.051 1.555 -0.147 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.568 -0.107 0.841 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.071 0.623 -0.292 1.00 0.00 C ATOM 461 CZ3 TRP A 27 12.595 -1.047 0.714 1.00 0.00 C ATOM 462 CH2 TRP A 27 13.833 -0.691 0.145 1.00 0.00 C ATOM 0 H TRP A 27 7.563 2.858 1.903 1.00 0.00 H new ATOM 0 HA TRP A 27 9.282 0.839 2.499 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.911 2.052 0.330 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.381 3.573 1.063 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.433 4.399 -0.220 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.751 3.445 -0.852 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.614 -0.382 1.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.019 0.900 -0.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.437 -2.059 1.057 1.00 0.00 H new ATOM 0 HH2 TRP A 27 14.608 -1.436 0.043 1.00 0.00 H new ATOM 473 N THR A 28 10.473 3.544 3.822 1.00 0.00 N ATOM 474 CA THR A 28 11.411 4.160 4.738 1.00 0.00 C ATOM 475 C THR A 28 11.081 3.927 6.210 1.00 0.00 C ATOM 476 O THR A 28 12.002 3.866 7.017 1.00 0.00 O ATOM 477 CB THR A 28 11.562 5.650 4.439 1.00 0.00 C ATOM 478 OG1 THR A 28 10.297 6.237 4.134 1.00 0.00 O ATOM 479 CG2 THR A 28 12.433 5.788 3.180 1.00 0.00 C ATOM 0 H THR A 28 9.776 4.213 3.495 1.00 0.00 H new ATOM 0 HA THR A 28 12.366 3.663 4.568 1.00 0.00 H new ATOM 0 HB THR A 28 11.997 6.143 5.308 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.416 7.192 3.947 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.560 6.843 2.939 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.409 5.337 3.361 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.949 5.281 2.345 1.00 0.00 H new ATOM 487 N ALA A 29 9.785 3.763 6.624 1.00 0.00 N ATOM 488 CA ALA A 29 9.431 3.464 8.022 1.00 0.00 C ATOM 489 C ALA A 29 9.542 1.986 8.384 1.00 0.00 C ATOM 490 O ALA A 29 9.638 1.618 9.555 1.00 0.00 O ATOM 491 CB ALA A 29 7.970 3.880 8.348 1.00 0.00 C ATOM 0 H ALA A 29 8.982 3.836 6.000 1.00 0.00 H new ATOM 0 HA ALA A 29 10.154 4.038 8.601 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.748 3.643 9.388 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.852 4.952 8.187 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.284 3.338 7.698 1.00 0.00 H new ATOM 497 N LYS A 30 9.447 1.107 7.342 1.00 0.00 N ATOM 498 CA LYS A 30 9.456 -0.359 7.421 1.00 0.00 C ATOM 499 C LYS A 30 8.137 -0.921 7.987 1.00 0.00 C ATOM 500 O LYS A 30 8.061 -2.030 8.516 1.00 0.00 O ATOM 501 CB LYS A 30 10.738 -0.948 8.066 1.00 0.00 C ATOM 502 CG LYS A 30 12.020 -0.518 7.316 1.00 0.00 C ATOM 503 CD LYS A 30 12.234 -1.072 5.890 1.00 0.00 C ATOM 504 CE LYS A 30 12.394 -2.599 5.824 1.00 0.00 C ATOM 505 NZ LYS A 30 12.817 -3.039 4.468 1.00 0.00 N ATOM 0 H LYS A 30 9.358 1.435 6.380 1.00 0.00 H new ATOM 0 HA LYS A 30 9.506 -0.717 6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.801 -0.625 9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.672 -2.036 8.074 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.026 0.570 7.258 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.878 -0.810 7.922 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.388 -0.780 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.121 -0.606 5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.130 -2.922 6.560 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.450 -3.078 6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.534 -4.029 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.363 -2.438 3.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.850 -2.958 4.383 1.00 0.00 H new ATOM 519 N LYS A 31 7.064 -0.089 7.850 1.00 0.00 N ATOM 520 CA LYS A 31 5.721 -0.347 8.349 1.00 0.00 C ATOM 521 C LYS A 31 4.637 0.226 7.443 1.00 0.00 C ATOM 522 O LYS A 31 4.878 1.054 6.562 1.00 0.00 O ATOM 523 CB LYS A 31 5.564 0.206 9.807 1.00 0.00 C ATOM 524 CG LYS A 31 5.721 -0.845 10.921 1.00 0.00 C ATOM 525 CD LYS A 31 4.389 -1.498 11.323 1.00 0.00 C ATOM 526 CE LYS A 31 4.503 -2.472 12.504 1.00 0.00 C ATOM 527 NZ LYS A 31 5.282 -3.674 12.121 1.00 0.00 N ATOM 0 H LYS A 31 7.136 0.807 7.368 1.00 0.00 H new ATOM 0 HA LYS A 31 5.588 -1.429 8.357 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.303 0.992 9.963 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.582 0.669 9.900 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.413 -1.619 10.588 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.167 -0.374 11.797 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.675 -0.715 11.578 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.983 -2.031 10.463 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.984 -1.975 13.346 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.507 -2.768 12.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.720 -4.528 12.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.510 -3.632 11.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.163 -3.707 12.672 1.00 0.00 H new ATOM 541 N CYS A 32 3.380 -0.244 7.658 1.00 0.00 N ATOM 542 CA CYS A 32 2.176 0.031 6.866 1.00 0.00 C ATOM 543 C CYS A 32 1.358 1.234 7.284 1.00 0.00 C ATOM 544 O CYS A 32 1.190 1.519 8.468 1.00 0.00 O ATOM 545 CB CYS A 32 1.286 -1.236 6.883 1.00 0.00 C ATOM 546 SG CYS A 32 2.305 -2.538 6.207 1.00 0.00 S ATOM 0 H CYS A 32 3.180 -0.864 8.443 1.00 0.00 H new ATOM 0 HA CYS A 32 2.532 0.286 5.868 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.963 -1.476 7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.385 -1.092 6.286 1.00 0.00 H new ATOM 551 N LEU A 33 0.822 1.983 6.279 1.00 0.00 N ATOM 552 CA LEU A 33 0.021 3.188 6.468 1.00 0.00 C ATOM 553 C LEU A 33 -1.308 3.083 5.705 1.00 0.00 C ATOM 554 O LEU A 33 -1.330 2.478 4.632 1.00 0.00 O ATOM 555 CB LEU A 33 0.743 4.467 5.913 1.00 0.00 C ATOM 556 CG LEU A 33 2.165 4.770 6.428 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.615 6.134 5.902 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.238 4.810 7.959 1.00 0.00 C ATOM 0 H LEU A 33 0.949 1.743 5.296 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.137 3.275 7.543 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.791 4.380 4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.115 5.330 6.136 1.00 0.00 H new ATOM 0 HG LEU A 33 2.810 3.967 6.071 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.620 6.350 6.265 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.618 6.121 4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.929 6.904 6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.260 5.027 8.269 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.572 5.587 8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.933 3.845 8.363 1.00 0.00 H new ATOM 570 N PRO A 34 -2.449 3.620 6.167 1.00 0.00 N ATOM 571 CA PRO A 34 -3.653 3.775 5.355 1.00 0.00 C ATOM 572 C PRO A 34 -3.601 5.071 4.532 1.00 0.00 C ATOM 573 O PRO A 34 -3.155 6.125 4.991 1.00 0.00 O ATOM 574 CB PRO A 34 -4.755 3.810 6.437 1.00 0.00 C ATOM 575 CG PRO A 34 -4.101 4.529 7.641 1.00 0.00 C ATOM 576 CD PRO A 34 -2.596 4.223 7.491 1.00 0.00 C ATOM 0 HA PRO A 34 -3.802 2.991 4.612 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.637 4.346 6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.079 2.804 6.705 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.294 5.602 7.617 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.491 4.156 8.588 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.000 5.132 7.576 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.254 3.543 8.272 1.00 0.00 H new ATOM 584 N PHE A 35 -4.140 4.963 3.300 1.00 0.00 N ATOM 585 CA PHE A 35 -4.384 6.075 2.402 1.00 0.00 C ATOM 586 C PHE A 35 -5.698 5.659 1.773 1.00 0.00 C ATOM 587 O PHE A 35 -6.041 4.483 1.802 1.00 0.00 O ATOM 588 CB PHE A 35 -3.205 6.439 1.426 1.00 0.00 C ATOM 589 CG PHE A 35 -3.201 5.838 0.040 1.00 0.00 C ATOM 590 CD1 PHE A 35 -2.820 4.497 -0.151 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.681 6.574 -1.071 1.00 0.00 C ATOM 592 CE1 PHE A 35 -2.905 3.903 -1.412 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.787 5.949 -2.313 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.404 4.621 -2.494 1.00 0.00 C ATOM 0 H PHE A 35 -4.421 4.065 2.905 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.444 7.043 2.899 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.189 7.523 1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.272 6.154 1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.458 3.920 0.687 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.962 7.610 -0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.582 2.881 -1.548 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.174 6.506 -3.153 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.494 4.154 -3.464 1.00 0.00 H new ATOM 604 N LEU A 36 -6.478 6.581 1.186 1.00 0.00 N ATOM 605 CA LEU A 36 -7.737 6.321 0.520 1.00 0.00 C ATOM 606 C LEU A 36 -7.494 6.404 -0.981 1.00 0.00 C ATOM 607 O LEU A 36 -6.536 7.030 -1.401 1.00 0.00 O ATOM 608 CB LEU A 36 -8.842 7.344 0.939 1.00 0.00 C ATOM 609 CG LEU A 36 -9.384 7.205 2.379 1.00 0.00 C ATOM 610 CD1 LEU A 36 -8.474 7.737 3.466 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.768 7.822 2.582 1.00 0.00 C ATOM 0 H LEU A 36 -6.225 7.569 1.169 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.095 5.332 0.807 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.441 8.351 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.678 7.249 0.247 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.444 6.122 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.945 7.592 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.525 7.202 3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.296 8.800 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.080 7.684 3.617 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.729 8.887 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.484 7.335 1.920 1.00 0.00 H new ATOM 623 N PHE A 37 -8.365 5.786 -1.802 1.00 0.00 N ATOM 624 CA PHE A 37 -8.332 5.738 -3.271 1.00 0.00 C ATOM 625 C PHE A 37 -9.686 6.240 -3.853 1.00 0.00 C ATOM 626 O PHE A 37 -10.747 6.006 -3.271 1.00 0.00 O ATOM 627 CB PHE A 37 -7.950 4.254 -3.616 1.00 0.00 C ATOM 628 CG PHE A 37 -8.234 3.740 -5.018 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.752 4.320 -6.223 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.091 2.625 -5.121 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.104 3.763 -7.454 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.422 2.073 -6.359 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.872 2.603 -7.520 1.00 0.00 C ATOM 0 H PHE A 37 -9.163 5.273 -1.428 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.600 6.403 -3.729 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.883 4.134 -3.429 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.472 3.605 -2.913 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.114 5.191 -6.186 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.500 2.189 -4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.776 4.238 -8.367 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -10.103 1.237 -6.415 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.039 2.117 -8.470 1.00 0.00 H new ATOM 643 N SER A 38 -9.701 6.965 -5.022 1.00 0.00 N ATOM 644 CA SER A 38 -10.917 7.496 -5.663 1.00 0.00 C ATOM 645 C SER A 38 -11.706 6.558 -6.598 1.00 0.00 C ATOM 646 O SER A 38 -12.894 6.770 -6.842 1.00 0.00 O ATOM 647 CB SER A 38 -10.611 8.863 -6.355 1.00 0.00 C ATOM 648 OG SER A 38 -11.761 9.703 -6.481 1.00 0.00 O ATOM 0 H SER A 38 -8.849 7.189 -5.537 1.00 0.00 H new ATOM 0 HA SER A 38 -11.608 7.623 -4.830 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.847 9.389 -5.783 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.196 8.676 -7.345 1.00 0.00 H new ATOM 0 HG SER A 38 -12.428 9.447 -5.811 1.00 0.00 H new ATOM 654 N GLY A 39 -11.062 5.471 -7.105 1.00 0.00 N ATOM 655 CA GLY A 39 -11.673 4.383 -7.890 1.00 0.00 C ATOM 656 C GLY A 39 -11.138 4.185 -9.296 1.00 0.00 C ATOM 657 O GLY A 39 -11.075 3.070 -9.803 1.00 0.00 O ATOM 0 H GLY A 39 -10.061 5.331 -6.967 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.544 3.451 -7.340 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.745 4.569 -7.955 1.00 0.00 H new ATOM 661 N CYS A 40 -10.682 5.268 -9.951 1.00 0.00 N ATOM 662 CA CYS A 40 -10.013 5.238 -11.245 1.00 0.00 C ATOM 663 C CYS A 40 -8.856 6.207 -11.104 1.00 0.00 C ATOM 664 O CYS A 40 -8.979 7.203 -10.391 1.00 0.00 O ATOM 665 CB CYS A 40 -10.945 5.505 -12.478 1.00 0.00 C ATOM 666 SG CYS A 40 -12.422 6.555 -12.243 1.00 0.00 S ATOM 0 H CYS A 40 -10.776 6.212 -9.575 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.662 4.233 -11.481 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.337 5.958 -13.261 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.281 4.539 -12.855 1.00 0.00 H new ATOM 671 N GLY A 41 -7.667 5.915 -11.708 1.00 0.00 N ATOM 672 CA GLY A 41 -6.463 6.760 -11.505 1.00 0.00 C ATOM 673 C GLY A 41 -5.448 6.221 -10.513 1.00 0.00 C ATOM 674 O GLY A 41 -4.510 6.927 -10.147 1.00 0.00 O ATOM 0 H GLY A 41 -7.523 5.117 -12.326 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.969 6.895 -12.467 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.785 7.746 -11.170 1.00 0.00 H new ATOM 678 N GLY A 42 -5.592 4.948 -10.063 1.00 0.00 N ATOM 679 CA GLY A 42 -4.659 4.267 -9.153 1.00 0.00 C ATOM 680 C GLY A 42 -3.786 3.222 -9.817 1.00 0.00 C ATOM 681 O GLY A 42 -3.769 3.084 -11.037 1.00 0.00 O ATOM 0 H GLY A 42 -6.381 4.361 -10.334 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.018 5.014 -8.684 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.230 3.792 -8.356 1.00 0.00 H new ATOM 685 N ASN A 43 -3.023 2.419 -9.023 1.00 0.00 N ATOM 686 CA ASN A 43 -2.156 1.353 -9.542 1.00 0.00 C ATOM 687 C ASN A 43 -2.397 -0.048 -8.981 1.00 0.00 C ATOM 688 O ASN A 43 -3.345 -0.717 -9.376 1.00 0.00 O ATOM 689 CB ASN A 43 -0.648 1.753 -9.606 1.00 0.00 C ATOM 690 CG ASN A 43 0.043 2.084 -8.275 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.162 1.586 -7.166 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.024 2.978 -8.444 1.00 0.00 N ATOM 0 H ASN A 43 -3.001 2.503 -8.007 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.487 1.254 -10.576 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.101 0.937 -10.078 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.555 2.620 -10.261 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.607 3.251 -7.653 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.189 3.387 -9.364 1.00 0.00 H new ATOM 699 N ALA A 44 -1.498 -0.553 -8.106 1.00 0.00 N ATOM 700 CA ALA A 44 -1.515 -1.925 -7.627 1.00 0.00 C ATOM 701 C ALA A 44 -0.884 -2.074 -6.244 1.00 0.00 C ATOM 702 O ALA A 44 -0.746 -3.183 -5.734 1.00 0.00 O ATOM 703 CB ALA A 44 -0.844 -2.859 -8.680 1.00 0.00 C ATOM 0 H ALA A 44 -0.736 0.001 -7.716 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.556 -2.226 -7.506 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.859 -3.887 -8.317 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.391 -2.799 -9.621 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.188 -2.545 -8.839 1.00 0.00 H new ATOM 709 N ASN A 45 -0.519 -0.947 -5.565 1.00 0.00 N ATOM 710 CA ASN A 45 0.024 -0.933 -4.201 1.00 0.00 C ATOM 711 C ASN A 45 -1.070 -0.462 -3.218 1.00 0.00 C ATOM 712 O ASN A 45 -0.810 0.385 -2.369 1.00 0.00 O ATOM 713 CB ASN A 45 1.249 0.046 -4.073 1.00 0.00 C ATOM 714 CG ASN A 45 2.141 -0.264 -2.861 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.280 -1.391 -2.415 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.840 0.757 -2.330 1.00 0.00 N ATOM 0 H ASN A 45 -0.601 -0.015 -5.970 1.00 0.00 H new ATOM 0 HA ASN A 45 0.355 -1.945 -3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 45 1.848 -0.010 -4.982 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.882 1.070 -3.995 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.484 0.587 -1.557 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.726 1.700 -2.701 1.00 0.00 H new ATOM 723 N ARG A 46 -2.316 -0.995 -3.310 1.00 0.00 N ATOM 724 CA ARG A 46 -3.426 -0.620 -2.450 1.00 0.00 C ATOM 725 C ARG A 46 -4.071 -1.902 -1.951 1.00 0.00 C ATOM 726 O ARG A 46 -4.662 -2.708 -2.667 1.00 0.00 O ATOM 727 CB ARG A 46 -4.326 0.532 -2.986 1.00 0.00 C ATOM 728 CG ARG A 46 -5.204 0.332 -4.238 1.00 0.00 C ATOM 729 CD ARG A 46 -4.535 0.224 -5.631 1.00 0.00 C ATOM 730 NE ARG A 46 -3.442 1.248 -5.785 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.586 2.565 -5.880 1.00 0.00 C ATOM 732 NH1 ARG A 46 -4.704 3.255 -6.019 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.481 3.275 -5.885 1.00 0.00 N ATOM 0 H ARG A 46 -2.562 -1.706 -3.999 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.077 -0.091 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.990 0.824 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.673 1.382 -3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.788 -0.575 -4.085 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.909 1.162 -4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.123 -0.776 -5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.284 0.366 -6.410 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.487 0.892 -5.820 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.600 2.770 -6.065 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.671 4.273 -6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.576 2.810 -5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.528 4.291 -5.956 1.00 0.00 H new ATOM 747 N PHE A 47 -3.810 -2.154 -0.655 1.00 0.00 N ATOM 748 CA PHE A 47 -4.002 -3.390 0.083 1.00 0.00 C ATOM 749 C PHE A 47 -5.358 -3.430 0.774 1.00 0.00 C ATOM 750 O PHE A 47 -5.902 -2.385 1.135 1.00 0.00 O ATOM 751 CB PHE A 47 -2.821 -3.480 1.108 1.00 0.00 C ATOM 752 CG PHE A 47 -1.424 -3.481 0.491 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.118 -3.639 -0.883 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.343 -3.260 1.363 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.203 -3.562 -1.346 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.985 -3.212 0.915 1.00 0.00 C ATOM 757 CZ PHE A 47 1.255 -3.370 -0.444 1.00 0.00 C ATOM 0 H PHE A 47 -3.425 -1.424 -0.055 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.997 -4.249 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.895 -2.640 1.798 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.941 -4.389 1.698 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.917 -3.822 -1.587 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.543 -3.122 2.415 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.409 -3.651 -2.402 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.791 -3.054 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.274 -3.344 -0.800 1.00 0.00 H new ATOM 767 N GLN A 48 -5.942 -4.658 0.944 1.00 0.00 N ATOM 768 CA GLN A 48 -7.312 -4.881 1.440 1.00 0.00 C ATOM 769 C GLN A 48 -7.545 -4.674 2.945 1.00 0.00 C ATOM 770 O GLN A 48 -8.552 -4.122 3.379 1.00 0.00 O ATOM 771 CB GLN A 48 -7.774 -6.327 1.046 1.00 0.00 C ATOM 772 CG GLN A 48 -7.749 -6.657 -0.477 1.00 0.00 C ATOM 773 CD GLN A 48 -8.110 -8.118 -0.729 1.00 0.00 C ATOM 774 OE1 GLN A 48 -9.193 -8.432 -1.199 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.221 -9.081 -0.426 1.00 0.00 N ATOM 0 H GLN A 48 -5.452 -5.527 0.732 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.904 -4.102 0.960 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.138 -7.045 1.564 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.789 -6.476 1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.450 -6.010 -1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.758 -6.449 -0.881 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.313 -8.832 -0.033 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.455 -10.060 -0.589 1.00 0.00 H new ATOM 784 N THR A 49 -6.576 -5.158 3.760 1.00 0.00 N ATOM 785 CA THR A 49 -6.494 -5.092 5.218 1.00 0.00 C ATOM 786 C THR A 49 -5.045 -4.728 5.530 1.00 0.00 C ATOM 787 O THR A 49 -4.210 -4.657 4.625 1.00 0.00 O ATOM 788 CB THR A 49 -6.850 -6.414 5.946 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.076 -7.540 5.527 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.330 -6.760 5.719 1.00 0.00 C ATOM 0 H THR A 49 -5.769 -5.644 3.369 1.00 0.00 H new ATOM 0 HA THR A 49 -7.225 -4.366 5.574 1.00 0.00 H new ATOM 0 HB THR A 49 -6.628 -6.229 6.997 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.355 -8.334 6.029 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.569 -7.690 6.234 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.955 -5.957 6.110 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.516 -6.878 4.652 1.00 0.00 H new ATOM 798 N ILE A 50 -4.666 -4.573 6.837 1.00 0.00 N ATOM 799 CA ILE A 50 -3.279 -4.315 7.266 1.00 0.00 C ATOM 800 C ILE A 50 -2.378 -5.559 7.204 1.00 0.00 C ATOM 801 O ILE A 50 -1.159 -5.462 7.133 1.00 0.00 O ATOM 802 CB ILE A 50 -3.191 -3.583 8.611 1.00 0.00 C ATOM 803 CG1 ILE A 50 -1.755 -3.042 8.897 1.00 0.00 C ATOM 804 CG2 ILE A 50 -3.771 -4.437 9.772 1.00 0.00 C ATOM 805 CD1 ILE A 50 -1.664 -1.982 9.999 1.00 0.00 C ATOM 0 H ILE A 50 -5.326 -4.626 7.613 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.875 -3.626 6.524 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.826 -2.700 8.541 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.115 -3.882 9.169 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.353 -2.621 7.976 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.690 -3.883 10.707 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -4.819 -4.659 9.572 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.212 -5.369 9.853 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.626 -1.672 10.121 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.271 -1.119 9.725 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.030 -2.400 10.937 1.00 0.00 H new ATOM 817 N GLY A 51 -2.989 -6.779 7.138 1.00 0.00 N ATOM 818 CA GLY A 51 -2.309 -8.070 6.985 1.00 0.00 C ATOM 819 C GLY A 51 -1.815 -8.406 5.587 1.00 0.00 C ATOM 820 O GLY A 51 -0.922 -9.225 5.410 1.00 0.00 O ATOM 0 H GLY A 51 -4.003 -6.877 7.193 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.457 -8.091 7.664 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.991 -8.857 7.306 1.00 0.00 H new ATOM 824 N GLU A 52 -2.341 -7.717 4.532 1.00 0.00 N ATOM 825 CA GLU A 52 -1.956 -7.858 3.118 1.00 0.00 C ATOM 826 C GLU A 52 -0.710 -7.024 2.771 1.00 0.00 C ATOM 827 O GLU A 52 -0.179 -7.050 1.664 1.00 0.00 O ATOM 828 CB GLU A 52 -3.200 -7.502 2.240 1.00 0.00 C ATOM 829 CG GLU A 52 -3.111 -7.496 0.684 1.00 0.00 C ATOM 830 CD GLU A 52 -2.645 -8.825 0.055 1.00 0.00 C ATOM 831 OE1 GLU A 52 -1.433 -9.152 0.143 1.00 0.00 O ATOM 832 OE2 GLU A 52 -3.507 -9.526 -0.540 1.00 0.00 O ATOM 0 H GLU A 52 -3.075 -7.021 4.663 1.00 0.00 H new ATOM 0 HA GLU A 52 -1.662 -8.887 2.912 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -3.992 -8.200 2.511 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.532 -6.509 2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.091 -7.243 0.280 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.426 -6.706 0.377 1.00 0.00 H new ATOM 839 N CYS A 53 -0.214 -6.279 3.790 1.00 0.00 N ATOM 840 CA CYS A 53 0.942 -5.393 3.792 1.00 0.00 C ATOM 841 C CYS A 53 2.239 -6.043 4.289 1.00 0.00 C ATOM 842 O CYS A 53 3.347 -5.628 3.961 1.00 0.00 O ATOM 843 CB CYS A 53 0.561 -4.211 4.716 1.00 0.00 C ATOM 844 SG CYS A 53 1.496 -2.714 4.399 1.00 0.00 S ATOM 0 H CYS A 53 -0.664 -6.295 4.705 1.00 0.00 H new ATOM 0 HA CYS A 53 1.158 -5.094 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.501 -3.997 4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.712 -4.510 5.753 1.00 0.00 H new ATOM 849 N ARG A 54 2.054 -7.095 5.102 1.00 0.00 N ATOM 850 CA ARG A 54 2.986 -7.997 5.772 1.00 0.00 C ATOM 851 C ARG A 54 3.382 -9.118 4.816 1.00 0.00 C ATOM 852 O ARG A 54 4.521 -9.591 4.721 1.00 0.00 O ATOM 853 CB ARG A 54 2.207 -8.610 6.981 1.00 0.00 C ATOM 854 CG ARG A 54 2.354 -7.872 8.316 1.00 0.00 C ATOM 855 CD ARG A 54 1.630 -6.535 8.415 1.00 0.00 C ATOM 856 NE ARG A 54 2.582 -5.427 8.007 1.00 0.00 N ATOM 857 CZ ARG A 54 3.390 -4.805 8.874 1.00 0.00 C ATOM 858 NH1 ARG A 54 3.458 -5.112 10.158 1.00 0.00 N ATOM 859 NH2 ARG A 54 4.219 -3.858 8.469 1.00 0.00 N ATOM 0 H ARG A 54 1.098 -7.366 5.334 1.00 0.00 H new ATOM 0 HA ARG A 54 3.887 -7.474 6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.148 -8.649 6.724 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.539 -9.639 7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.989 -8.522 9.111 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.415 -7.705 8.503 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.752 -6.534 7.769 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.277 -6.372 9.433 1.00 0.00 H new ATOM 0 HE ARG A 54 2.608 -5.143 7.028 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.875 -5.859 10.535 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.094 -4.602 10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.249 -3.593 7.485 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.829 -3.393 9.141 1.00 0.00 H new ATOM 873 N LYS A 55 2.350 -9.529 4.047 1.00 0.00 N ATOM 874 CA LYS A 55 2.309 -10.587 3.046 1.00 0.00 C ATOM 875 C LYS A 55 3.067 -10.251 1.757 1.00 0.00 C ATOM 876 O LYS A 55 3.584 -11.114 1.052 1.00 0.00 O ATOM 877 CB LYS A 55 0.809 -10.849 2.764 1.00 0.00 C ATOM 878 CG LYS A 55 0.428 -12.191 2.124 1.00 0.00 C ATOM 879 CD LYS A 55 -1.053 -12.242 1.690 1.00 0.00 C ATOM 880 CE LYS A 55 -2.092 -11.951 2.797 1.00 0.00 C ATOM 881 NZ LYS A 55 -3.427 -11.694 2.197 1.00 0.00 N ATOM 0 H LYS A 55 1.440 -9.075 4.130 1.00 0.00 H new ATOM 0 HA LYS A 55 2.817 -11.472 3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.270 -10.762 3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.445 -10.052 2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.063 -12.369 1.256 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.623 -12.996 2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.200 -11.524 0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.257 -13.230 1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.150 -12.797 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.777 -11.088 3.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.032 -11.211 2.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.319 -11.094 1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.865 -12.597 1.925 1.00 0.00 H new ATOM 895 N LYS A 56 3.162 -8.937 1.429 1.00 0.00 N ATOM 896 CA LYS A 56 3.871 -8.413 0.272 1.00 0.00 C ATOM 897 C LYS A 56 5.246 -7.843 0.633 1.00 0.00 C ATOM 898 O LYS A 56 6.199 -7.972 -0.139 1.00 0.00 O ATOM 899 CB LYS A 56 2.983 -7.371 -0.501 1.00 0.00 C ATOM 900 CG LYS A 56 1.988 -8.057 -1.460 1.00 0.00 C ATOM 901 CD LYS A 56 1.213 -7.139 -2.452 1.00 0.00 C ATOM 902 CE LYS A 56 -0.239 -6.882 -2.056 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.933 -6.121 -3.128 1.00 0.00 N ATOM 0 H LYS A 56 2.728 -8.205 1.991 1.00 0.00 H new ATOM 0 HA LYS A 56 4.063 -9.251 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.433 -6.761 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.626 -6.697 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.535 -8.799 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.258 -8.599 -0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.732 -6.184 -2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.234 -7.593 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.750 -7.829 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.276 -6.324 -1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.886 -6.512 -3.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.007 -5.121 -2.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.392 -6.196 -4.013 1.00 0.00 H new ATOM 917 N CYS A 57 5.385 -7.141 1.787 1.00 0.00 N ATOM 918 CA CYS A 57 6.603 -6.392 2.093 1.00 0.00 C ATOM 919 C CYS A 57 7.272 -6.683 3.414 1.00 0.00 C ATOM 920 O CYS A 57 8.129 -5.903 3.804 1.00 0.00 O ATOM 921 CB CYS A 57 6.240 -4.910 2.081 1.00 0.00 C ATOM 922 SG CYS A 57 5.900 -4.484 0.397 1.00 0.00 S ATOM 0 H CYS A 57 4.666 -7.086 2.508 1.00 0.00 H new ATOM 0 HA CYS A 57 7.325 -6.698 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.372 -4.719 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.059 -4.308 2.475 1.00 0.00 H new ATOM 927 N LEU A 58 7.008 -7.794 4.131 1.00 0.00 N ATOM 928 CA LEU A 58 7.862 -8.150 5.277 1.00 0.00 C ATOM 929 C LEU A 58 8.190 -9.633 5.325 1.00 0.00 C ATOM 930 O LEU A 58 9.185 -10.018 5.937 1.00 0.00 O ATOM 931 CB LEU A 58 7.379 -7.632 6.660 1.00 0.00 C ATOM 932 CG LEU A 58 7.753 -6.174 6.950 1.00 0.00 C ATOM 933 CD1 LEU A 58 7.136 -5.735 8.283 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.266 -5.879 6.943 1.00 0.00 C ATOM 0 H LEU A 58 6.239 -8.438 3.945 1.00 0.00 H new ATOM 0 HA LEU A 58 8.784 -7.602 5.081 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.295 -7.735 6.716 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.801 -8.266 7.440 1.00 0.00 H new ATOM 0 HG LEU A 58 7.343 -5.595 6.123 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.405 -4.698 8.484 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.051 -5.825 8.229 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.513 -6.370 9.085 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.432 -4.823 7.158 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.758 -6.486 7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.679 -6.119 5.963 1.00 0.00 H new ATOM 946 N GLY A 59 7.349 -10.502 4.688 1.00 0.00 N ATOM 947 CA GLY A 59 7.427 -11.964 4.683 1.00 0.00 C ATOM 948 C GLY A 59 6.711 -12.557 5.859 1.00 0.00 C ATOM 949 O GLY A 59 7.275 -13.381 6.574 1.00 0.00 O ATOM 0 H GLY A 59 6.560 -10.163 4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.994 -12.349 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.472 -12.274 4.698 1.00 0.00 H new ATOM 953 N LYS A 60 5.463 -12.106 6.097 1.00 0.00 N ATOM 954 CA LYS A 60 4.698 -12.470 7.265 1.00 0.00 C ATOM 955 C LYS A 60 3.171 -12.271 7.004 1.00 0.00 C ATOM 956 O LYS A 60 2.437 -11.912 7.964 1.00 0.00 O ATOM 957 CB LYS A 60 5.186 -11.614 8.483 1.00 0.00 C ATOM 958 CG LYS A 60 5.353 -10.095 8.212 1.00 0.00 C ATOM 959 CD LYS A 60 5.810 -9.281 9.431 1.00 0.00 C ATOM 960 CE LYS A 60 5.040 -9.560 10.731 1.00 0.00 C ATOM 961 NZ LYS A 60 5.285 -8.477 11.710 1.00 0.00 N ATOM 962 OXT LYS A 60 2.709 -12.525 5.856 1.00 0.00 O ATOM 0 H LYS A 60 4.970 -11.474 5.466 1.00 0.00 H new ATOM 0 HA LYS A 60 4.853 -13.525 7.492 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.478 -11.743 9.302 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.142 -12.011 8.823 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.076 -9.959 7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.403 -9.695 7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.868 -9.480 9.604 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.719 -8.221 9.194 1.00 0.00 H new ATOM 0 HE2 LYS A 60 3.973 -9.637 10.521 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.352 -10.517 11.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.760 -8.675 12.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.302 -8.423 11.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.965 -7.571 11.312 1.00 0.00 H new TER 976 LYS A 60