USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 42:sc= 0.684 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -136:sc= 0.161 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -140:sc= -0.528! USER MOD Single : A 13 HIS : no HD1:sc= -0.461 X(o=-0.46,f=-0.24) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.13) USER MOD Single : A 28 GLN : amide:sc= -3.36! C(o=-3.4!,f=-6.3!) USER MOD Single : A 29 GLN : amide:sc= -0.795 K(o=-0.8,f=-0.15) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.426 X(o=-0.43,f=-0.56) USER MOD Single : A 40 ASN : amide:sc=-0.00172 X(o=-0.0017,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0492 USER MOD Single : A 44 GLN : amide:sc= -0.139 K(o=-0.14,f=-4.4!) USER MOD Single : A 45 GLN : amide:sc= -0.668 K(o=-0.67,f=-3.2!) USER MOD Single : A 46 CYS SG : rot 180:sc= -0.22 USER MOD Single : A 47 GLN : amide:sc= -7.95! C(o=-7.9!,f=-10!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -150:sc= 0 USER MOD Single : A 58 SER OG : rot 13:sc= 0.715! USER MOD Single : A 59 SER OG : rot 180:sc= -0.0102 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.231 -0.769 -21.359 1.00 0.00 N ATOM 2 CA GLY A 1 -0.792 -0.576 -21.412 1.00 0.00 C ATOM 3 C GLY A 1 -0.073 -1.553 -20.479 1.00 0.00 C ATOM 4 O GLY A 1 0.247 -2.674 -20.874 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.696 -0.095 -22.000 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.462 -1.740 -21.651 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.567 -0.611 -20.388 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.440 -0.717 -22.434 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.548 0.448 -21.130 1.00 0.00 H new ATOM 8 N SER A 2 0.160 -1.093 -19.258 1.00 0.00 N ATOM 9 CA SER A 2 0.834 -1.912 -18.266 1.00 0.00 C ATOM 10 C SER A 2 0.109 -1.810 -16.923 1.00 0.00 C ATOM 11 O SER A 2 0.118 -0.758 -16.287 1.00 0.00 O ATOM 12 CB SER A 2 2.298 -1.495 -18.112 1.00 0.00 C ATOM 13 OG SER A 2 3.191 -2.573 -18.377 1.00 0.00 O ATOM 0 H SER A 2 -0.106 -0.163 -18.934 1.00 0.00 H new ATOM 0 HA SER A 2 0.812 -2.948 -18.605 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.513 -0.670 -18.792 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.465 -1.126 -17.100 1.00 0.00 H new ATOM 0 HG SER A 2 4.115 -2.266 -18.270 1.00 0.00 H new ATOM 18 N SER A 3 -0.502 -2.919 -16.531 1.00 0.00 N ATOM 19 CA SER A 3 -1.231 -2.968 -15.276 1.00 0.00 C ATOM 20 C SER A 3 -1.366 -4.418 -14.805 1.00 0.00 C ATOM 21 O SER A 3 -2.292 -5.121 -15.208 1.00 0.00 O ATOM 22 CB SER A 3 -2.613 -2.324 -15.414 1.00 0.00 C ATOM 23 OG SER A 3 -3.398 -2.959 -16.420 1.00 0.00 O ATOM 0 H SER A 3 -0.507 -3.790 -17.061 1.00 0.00 H new ATOM 0 HA SER A 3 -0.669 -2.402 -14.533 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.135 -2.377 -14.459 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.498 -1.267 -15.656 1.00 0.00 H new ATOM 0 HG SER A 3 -3.289 -3.931 -16.355 1.00 0.00 H new ATOM 28 N GLY A 4 -0.430 -4.821 -13.958 1.00 0.00 N ATOM 29 CA GLY A 4 -0.433 -6.174 -13.430 1.00 0.00 C ATOM 30 C GLY A 4 0.611 -6.332 -12.322 1.00 0.00 C ATOM 31 O GLY A 4 0.264 -6.528 -11.159 1.00 0.00 O ATOM 0 H GLY A 4 0.335 -4.234 -13.625 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.422 -6.414 -13.040 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.227 -6.882 -14.233 1.00 0.00 H new ATOM 35 N SER A 5 1.870 -6.242 -12.724 1.00 0.00 N ATOM 36 CA SER A 5 2.968 -6.372 -11.780 1.00 0.00 C ATOM 37 C SER A 5 3.774 -5.072 -11.732 1.00 0.00 C ATOM 38 O SER A 5 3.738 -4.281 -12.673 1.00 0.00 O ATOM 39 CB SER A 5 3.876 -7.546 -12.151 1.00 0.00 C ATOM 40 OG SER A 5 4.380 -7.432 -13.479 1.00 0.00 O ATOM 0 H SER A 5 2.155 -6.081 -13.690 1.00 0.00 H new ATOM 0 HA SER A 5 2.549 -6.569 -10.793 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.709 -7.596 -11.450 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.321 -8.479 -12.053 1.00 0.00 H new ATOM 0 HG SER A 5 4.956 -8.199 -13.677 1.00 0.00 H new ATOM 45 N SER A 6 4.481 -4.893 -10.626 1.00 0.00 N ATOM 46 CA SER A 6 5.295 -3.703 -10.443 1.00 0.00 C ATOM 47 C SER A 6 6.666 -3.901 -11.092 1.00 0.00 C ATOM 48 O SER A 6 7.018 -5.014 -11.480 1.00 0.00 O ATOM 49 CB SER A 6 5.453 -3.367 -8.959 1.00 0.00 C ATOM 50 OG SER A 6 5.126 -2.009 -8.680 1.00 0.00 O ATOM 0 H SER A 6 4.507 -5.552 -9.848 1.00 0.00 H new ATOM 0 HA SER A 6 4.790 -2.866 -10.925 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.812 -4.022 -8.369 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.480 -3.563 -8.651 1.00 0.00 H new ATOM 0 HG SER A 6 5.793 -1.631 -8.070 1.00 0.00 H new ATOM 55 N GLY A 7 7.403 -2.804 -11.190 1.00 0.00 N ATOM 56 CA GLY A 7 8.727 -2.843 -11.786 1.00 0.00 C ATOM 57 C GLY A 7 9.704 -1.959 -11.009 1.00 0.00 C ATOM 58 O GLY A 7 10.637 -2.459 -10.383 1.00 0.00 O ATOM 0 H GLY A 7 7.108 -1.883 -10.866 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.093 -3.870 -11.801 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.673 -2.509 -12.822 1.00 0.00 H new ATOM 62 N LYS A 8 9.456 -0.659 -11.073 1.00 0.00 N ATOM 63 CA LYS A 8 10.302 0.300 -10.383 1.00 0.00 C ATOM 64 C LYS A 8 10.476 -0.136 -8.928 1.00 0.00 C ATOM 65 O LYS A 8 11.588 -0.435 -8.495 1.00 0.00 O ATOM 66 CB LYS A 8 9.744 1.717 -10.539 1.00 0.00 C ATOM 67 CG LYS A 8 10.857 2.760 -10.428 1.00 0.00 C ATOM 68 CD LYS A 8 11.263 3.278 -11.809 1.00 0.00 C ATOM 69 CE LYS A 8 12.437 4.253 -11.705 1.00 0.00 C ATOM 70 NZ LYS A 8 12.356 5.277 -12.771 1.00 0.00 N ATOM 0 H LYS A 8 8.681 -0.247 -11.592 1.00 0.00 H new ATOM 0 HA LYS A 8 11.296 0.323 -10.830 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.247 1.812 -11.505 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.990 1.901 -9.773 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.521 3.591 -9.808 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.723 2.322 -9.931 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.537 2.440 -12.450 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.414 3.774 -12.279 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.431 4.736 -10.728 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.378 3.709 -11.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.160 5.931 -12.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.384 4.813 -13.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.467 5.808 -12.676 1.00 0.00 H new ATOM 79 N VAL A 9 9.362 -0.159 -8.212 1.00 0.00 N ATOM 80 CA VAL A 9 9.378 -0.552 -6.813 1.00 0.00 C ATOM 81 C VAL A 9 8.757 -1.943 -6.673 1.00 0.00 C ATOM 82 O VAL A 9 7.557 -2.116 -6.885 1.00 0.00 O ATOM 83 CB VAL A 9 8.672 0.506 -5.963 1.00 0.00 C ATOM 84 CG1 VAL A 9 9.507 1.785 -5.876 1.00 0.00 C ATOM 85 CG2 VAL A 9 7.272 0.801 -6.505 1.00 0.00 C ATOM 0 H VAL A 9 8.441 0.088 -8.575 1.00 0.00 H new ATOM 0 HA VAL A 9 10.402 -0.613 -6.445 1.00 0.00 H new ATOM 0 HB VAL A 9 8.563 0.107 -4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.983 2.521 -5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.472 1.559 -5.422 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.662 2.187 -6.877 1.00 0.00 H new ATOM 0 HG21 VAL A 9 6.792 1.556 -5.882 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.348 1.169 -7.528 1.00 0.00 H new ATOM 0 HG23 VAL A 9 6.677 -0.112 -6.491 1.00 0.00 H new ATOM 95 N LYS A 10 9.601 -2.901 -6.316 1.00 0.00 N ATOM 96 CA LYS A 10 9.150 -4.270 -6.145 1.00 0.00 C ATOM 97 C LYS A 10 8.737 -4.489 -4.688 1.00 0.00 C ATOM 98 O LYS A 10 9.582 -4.486 -3.793 1.00 0.00 O ATOM 99 CB LYS A 10 10.216 -5.251 -6.636 1.00 0.00 C ATOM 100 CG LYS A 10 10.143 -5.428 -8.154 1.00 0.00 C ATOM 101 CD LYS A 10 11.529 -5.688 -8.745 1.00 0.00 C ATOM 102 CE LYS A 10 11.517 -5.525 -10.266 1.00 0.00 C ATOM 103 NZ LYS A 10 12.891 -5.314 -10.776 1.00 0.00 N ATOM 0 H LYS A 10 10.595 -2.755 -6.141 1.00 0.00 H new ATOM 0 HA LYS A 10 8.269 -4.460 -6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.205 -4.888 -6.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.080 -6.216 -6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.480 -6.259 -8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.713 -4.535 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.250 -4.997 -8.308 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.855 -6.695 -8.486 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.083 -6.411 -10.729 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.887 -4.680 -10.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.865 -5.205 -11.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.292 -4.455 -10.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.483 -6.133 -10.529 1.00 0.00 H new ATOM 112 N TRP A 11 7.440 -4.674 -4.495 1.00 0.00 N ATOM 113 CA TRP A 11 6.905 -4.893 -3.162 1.00 0.00 C ATOM 114 C TRP A 11 7.122 -6.364 -2.802 1.00 0.00 C ATOM 115 O TRP A 11 7.277 -7.207 -3.684 1.00 0.00 O ATOM 116 CB TRP A 11 5.438 -4.468 -3.083 1.00 0.00 C ATOM 117 CG TRP A 11 5.234 -2.961 -2.918 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.705 -1.975 -3.693 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.482 -2.304 -1.875 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.313 -0.736 -3.229 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.545 -0.942 -2.088 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.772 -2.843 -0.788 1.00 0.00 C ATOM 123 CZ2 TRP A 11 3.920 -0.006 -1.257 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.152 -1.894 0.034 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.207 -0.520 -0.167 1.00 0.00 C ATOM 0 H TRP A 11 6.743 -4.677 -5.240 1.00 0.00 H new ATOM 0 HA TRP A 11 7.426 -4.275 -2.431 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.926 -4.796 -3.988 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.966 -4.982 -2.245 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.315 -2.130 -4.571 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.544 0.166 -3.646 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.710 -3.905 -0.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.984 1.055 -1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.592 -2.255 0.884 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.702 0.148 0.515 1.00 0.00 H new ATOM 135 N THR A 12 7.128 -6.628 -1.503 1.00 0.00 N ATOM 136 CA THR A 12 7.323 -7.983 -1.016 1.00 0.00 C ATOM 137 C THR A 12 6.167 -8.392 -0.100 1.00 0.00 C ATOM 138 O THR A 12 5.285 -7.586 0.189 1.00 0.00 O ATOM 139 CB THR A 12 8.691 -8.046 -0.333 1.00 0.00 C ATOM 140 OG1 THR A 12 8.702 -9.321 0.304 1.00 0.00 O ATOM 141 CG2 THR A 12 8.816 -7.052 0.823 1.00 0.00 C ATOM 0 H THR A 12 7.001 -5.927 -0.773 1.00 0.00 H new ATOM 0 HA THR A 12 7.318 -8.703 -1.834 1.00 0.00 H new ATOM 0 HB THR A 12 9.472 -7.848 -1.067 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.123 -9.243 1.185 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.805 -7.139 1.272 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.675 -6.038 0.448 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.056 -7.270 1.574 1.00 0.00 H new ATOM 149 N HIS A 13 6.211 -9.644 0.330 1.00 0.00 N ATOM 150 CA HIS A 13 5.179 -10.170 1.207 1.00 0.00 C ATOM 151 C HIS A 13 5.164 -9.378 2.516 1.00 0.00 C ATOM 152 O HIS A 13 4.192 -9.432 3.269 1.00 0.00 O ATOM 153 CB HIS A 13 5.366 -11.672 1.427 1.00 0.00 C ATOM 154 CG HIS A 13 4.194 -12.510 0.972 1.00 0.00 C ATOM 155 ND1 HIS A 13 4.294 -13.869 0.728 1.00 0.00 N ATOM 156 CD2 HIS A 13 2.898 -12.168 0.724 1.00 0.00 C ATOM 157 CE1 HIS A 13 3.105 -14.314 0.347 1.00 0.00 C ATOM 158 NE2 HIS A 13 2.241 -13.257 0.345 1.00 0.00 N ATOM 0 H HIS A 13 6.945 -10.310 0.088 1.00 0.00 H new ATOM 0 HA HIS A 13 4.203 -10.049 0.737 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.260 -11.998 0.896 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.540 -11.855 2.487 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.477 -11.178 0.820 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.862 -15.333 0.084 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.253 -13.298 0.094 1.00 0.00 H new ATOM 165 N GLU A 14 6.253 -8.659 2.748 1.00 0.00 N ATOM 166 CA GLU A 14 6.377 -7.856 3.952 1.00 0.00 C ATOM 167 C GLU A 14 5.477 -6.621 3.863 1.00 0.00 C ATOM 168 O GLU A 14 4.497 -6.510 4.598 1.00 0.00 O ATOM 169 CB GLU A 14 7.834 -7.456 4.196 1.00 0.00 C ATOM 170 CG GLU A 14 8.553 -8.499 5.053 1.00 0.00 C ATOM 171 CD GLU A 14 9.922 -8.844 4.463 1.00 0.00 C ATOM 172 OE1 GLU A 14 10.078 -8.870 3.233 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.844 -9.088 5.331 1.00 0.00 O ATOM 0 H GLU A 14 7.057 -8.616 2.122 1.00 0.00 H new ATOM 0 HA GLU A 14 6.052 -8.457 4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.349 -7.346 3.242 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.870 -6.486 4.691 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.675 -8.120 6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.945 -9.401 5.121 1.00 0.00 H new ATOM 179 N GLU A 15 5.842 -5.727 2.957 1.00 0.00 N ATOM 180 CA GLU A 15 5.079 -4.505 2.761 1.00 0.00 C ATOM 181 C GLU A 15 3.590 -4.827 2.615 1.00 0.00 C ATOM 182 O GLU A 15 2.769 -4.353 3.399 1.00 0.00 O ATOM 183 CB GLU A 15 5.594 -3.725 1.550 1.00 0.00 C ATOM 184 CG GLU A 15 6.964 -3.107 1.837 1.00 0.00 C ATOM 185 CD GLU A 15 7.834 -3.093 0.579 1.00 0.00 C ATOM 186 OE1 GLU A 15 7.717 -3.995 -0.265 1.00 0.00 O ATOM 187 OE2 GLU A 15 8.653 -2.100 0.493 1.00 0.00 O ATOM 0 H GLU A 15 6.656 -5.824 2.350 1.00 0.00 H new ATOM 0 HA GLU A 15 5.209 -3.873 3.640 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.664 -4.389 0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.884 -2.940 1.290 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.838 -2.090 2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.464 -3.672 2.623 1.00 0.00 H new ATOM 193 N ASP A 16 3.288 -5.629 1.605 1.00 0.00 N ATOM 194 CA ASP A 16 1.912 -6.019 1.346 1.00 0.00 C ATOM 195 C ASP A 16 1.219 -6.342 2.671 1.00 0.00 C ATOM 196 O ASP A 16 0.184 -5.761 2.993 1.00 0.00 O ATOM 197 CB ASP A 16 1.850 -7.267 0.464 1.00 0.00 C ATOM 198 CG ASP A 16 0.463 -7.899 0.332 1.00 0.00 C ATOM 199 OD1 ASP A 16 -0.305 -7.962 1.304 1.00 0.00 O ATOM 200 OD2 ASP A 16 0.177 -8.345 -0.844 1.00 0.00 O ATOM 0 H ASP A 16 3.972 -6.019 0.956 1.00 0.00 H new ATOM 0 HA ASP A 16 1.418 -5.192 0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.211 -7.008 -0.531 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.535 -8.013 0.867 1.00 0.00 H new ATOM 205 N GLU A 17 1.819 -7.268 3.406 1.00 0.00 N ATOM 206 CA GLU A 17 1.273 -7.675 4.689 1.00 0.00 C ATOM 207 C GLU A 17 1.247 -6.488 5.655 1.00 0.00 C ATOM 208 O GLU A 17 0.212 -6.190 6.249 1.00 0.00 O ATOM 209 CB GLU A 17 2.066 -8.843 5.277 1.00 0.00 C ATOM 210 CG GLU A 17 1.658 -10.166 4.625 1.00 0.00 C ATOM 211 CD GLU A 17 0.197 -10.500 4.931 1.00 0.00 C ATOM 212 OE1 GLU A 17 -0.664 -10.383 4.047 1.00 0.00 O ATOM 213 OE2 GLU A 17 -0.031 -10.895 6.138 1.00 0.00 O ATOM 0 H GLU A 17 2.678 -7.748 3.137 1.00 0.00 H new ATOM 0 HA GLU A 17 0.249 -8.016 4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.133 -8.674 5.129 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.898 -8.896 6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.802 -10.104 3.546 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.302 -10.968 4.987 1.00 0.00 H new ATOM 219 N GLN A 18 2.398 -5.844 5.782 1.00 0.00 N ATOM 220 CA GLN A 18 2.519 -4.697 6.666 1.00 0.00 C ATOM 221 C GLN A 18 1.399 -3.692 6.389 1.00 0.00 C ATOM 222 O GLN A 18 0.574 -3.422 7.261 1.00 0.00 O ATOM 223 CB GLN A 18 3.894 -4.039 6.522 1.00 0.00 C ATOM 224 CG GLN A 18 4.828 -4.469 7.655 1.00 0.00 C ATOM 225 CD GLN A 18 6.085 -5.145 7.101 1.00 0.00 C ATOM 226 OE1 GLN A 18 7.035 -4.502 6.687 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.036 -6.473 7.118 1.00 0.00 N ATOM 0 H GLN A 18 3.254 -6.094 5.288 1.00 0.00 H new ATOM 0 HA GLN A 18 2.423 -5.043 7.695 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.332 -4.310 5.562 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.785 -2.955 6.528 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.110 -3.600 8.249 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.305 -5.155 8.322 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.209 -6.948 7.479 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.826 -7.017 6.770 1.00 0.00 H new ATOM 234 N LEU A 19 1.404 -3.167 5.173 1.00 0.00 N ATOM 235 CA LEU A 19 0.399 -2.199 4.771 1.00 0.00 C ATOM 236 C LEU A 19 -0.994 -2.782 5.023 1.00 0.00 C ATOM 237 O LEU A 19 -1.860 -2.111 5.583 1.00 0.00 O ATOM 238 CB LEU A 19 0.628 -1.756 3.326 1.00 0.00 C ATOM 239 CG LEU A 19 -0.426 -0.816 2.736 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.456 0.515 3.489 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.208 -0.620 1.235 1.00 0.00 C ATOM 0 H LEU A 19 2.089 -3.394 4.452 1.00 0.00 H new ATOM 0 HA LEU A 19 0.480 -1.294 5.373 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.599 -1.263 3.268 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.684 -2.646 2.699 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.405 -1.279 2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.213 1.164 3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.696 0.335 4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.520 0.995 3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.971 0.052 0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.779 -0.189 1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.276 -1.583 0.729 1.00 0.00 H new ATOM 252 N ARG A 20 -1.166 -4.024 4.594 1.00 0.00 N ATOM 253 CA ARG A 20 -2.438 -4.706 4.767 1.00 0.00 C ATOM 254 C ARG A 20 -2.944 -4.532 6.199 1.00 0.00 C ATOM 255 O ARG A 20 -4.092 -4.147 6.414 1.00 0.00 O ATOM 256 CB ARG A 20 -2.310 -6.197 4.454 1.00 0.00 C ATOM 257 CG ARG A 20 -2.633 -6.481 2.986 1.00 0.00 C ATOM 258 CD ARG A 20 -3.627 -7.637 2.856 1.00 0.00 C ATOM 259 NE ARG A 20 -4.925 -7.135 2.356 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.949 -7.929 1.977 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.833 -9.272 2.037 1.00 0.00 N ATOM 262 NH2 ARG A 20 -7.065 -7.371 1.545 1.00 0.00 N ATOM 0 H ARG A 20 -0.446 -4.576 4.127 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.150 -4.261 4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.298 -6.533 4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.984 -6.765 5.095 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.048 -5.586 2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.716 -6.723 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.233 -8.391 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.763 -8.121 3.823 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.055 -6.125 2.294 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.967 -9.695 2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.612 -9.865 1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.144 -6.355 1.502 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.849 -7.956 1.255 1.00 0.00 H new ATOM 272 N ALA A 21 -2.061 -4.824 7.144 1.00 0.00 N ATOM 273 CA ALA A 21 -2.404 -4.706 8.551 1.00 0.00 C ATOM 274 C ALA A 21 -2.496 -3.225 8.926 1.00 0.00 C ATOM 275 O ALA A 21 -3.505 -2.782 9.474 1.00 0.00 O ATOM 276 CB ALA A 21 -1.371 -5.458 9.394 1.00 0.00 C ATOM 0 H ALA A 21 -1.109 -5.142 6.962 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.376 -5.158 8.748 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.629 -5.369 10.449 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.365 -6.510 9.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.383 -5.031 9.225 1.00 0.00 H new ATOM 282 N LEU A 22 -1.431 -2.503 8.617 1.00 0.00 N ATOM 283 CA LEU A 22 -1.378 -1.081 8.915 1.00 0.00 C ATOM 284 C LEU A 22 -2.711 -0.435 8.532 1.00 0.00 C ATOM 285 O LEU A 22 -3.105 0.575 9.113 1.00 0.00 O ATOM 286 CB LEU A 22 -0.166 -0.436 8.239 1.00 0.00 C ATOM 287 CG LEU A 22 1.201 -0.818 8.810 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.331 -0.304 7.915 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.348 -0.333 10.253 1.00 0.00 C ATOM 0 H LEU A 22 -0.597 -2.875 8.163 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.240 -0.921 9.984 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.182 -0.698 7.181 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.274 0.647 8.300 1.00 0.00 H new ATOM 0 HG LEU A 22 1.272 -1.906 8.828 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.292 -0.589 8.343 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.234 -0.739 6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.273 0.782 7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.329 -0.618 10.634 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.248 0.752 10.284 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.573 -0.787 10.870 1.00 0.00 H new ATOM 300 N VAL A 23 -3.370 -1.045 7.557 1.00 0.00 N ATOM 301 CA VAL A 23 -4.651 -0.542 7.091 1.00 0.00 C ATOM 302 C VAL A 23 -5.726 -0.851 8.134 1.00 0.00 C ATOM 303 O VAL A 23 -6.351 0.060 8.676 1.00 0.00 O ATOM 304 CB VAL A 23 -4.971 -1.123 5.712 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.394 -0.765 5.283 1.00 0.00 C ATOM 306 CG2 VAL A 23 -3.951 -0.657 4.671 1.00 0.00 C ATOM 0 H VAL A 23 -3.041 -1.883 7.077 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.616 0.541 6.973 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.906 -2.209 5.783 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.595 -1.190 4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.104 -1.168 6.005 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.499 0.319 5.238 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.201 -1.084 3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.970 0.431 4.605 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.954 -0.985 4.966 1.00 0.00 H new ATOM 316 N ARG A 24 -5.910 -2.140 8.383 1.00 0.00 N ATOM 317 CA ARG A 24 -6.899 -2.580 9.352 1.00 0.00 C ATOM 318 C ARG A 24 -6.555 -2.044 10.744 1.00 0.00 C ATOM 319 O ARG A 24 -7.448 -1.725 11.528 1.00 0.00 O ATOM 320 CB ARG A 24 -6.975 -4.107 9.406 1.00 0.00 C ATOM 321 CG ARG A 24 -5.904 -4.677 10.339 1.00 0.00 C ATOM 322 CD ARG A 24 -5.956 -6.206 10.365 1.00 0.00 C ATOM 323 NE ARG A 24 -7.202 -6.658 11.022 1.00 0.00 N ATOM 324 CZ ARG A 24 -7.612 -7.944 11.065 1.00 0.00 C ATOM 325 NH1 ARG A 24 -6.875 -8.918 10.487 1.00 0.00 N ATOM 326 NH2 ARG A 24 -8.742 -8.237 11.680 1.00 0.00 N ATOM 0 H ARG A 24 -5.391 -2.893 7.931 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.867 -2.190 9.038 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.963 -4.414 9.750 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.845 -4.517 8.404 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.918 -4.349 10.010 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.050 -4.288 11.347 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.908 -6.597 9.349 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.090 -6.599 10.899 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.788 -5.954 11.471 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.002 -8.684 10.014 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.192 -9.887 10.524 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.293 -7.497 12.115 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.065 -9.204 11.721 1.00 0.00 H new ATOM 336 N GLN A 25 -5.259 -1.962 11.008 1.00 0.00 N ATOM 337 CA GLN A 25 -4.787 -1.470 12.291 1.00 0.00 C ATOM 338 C GLN A 25 -5.583 -0.233 12.711 1.00 0.00 C ATOM 339 O GLN A 25 -6.330 -0.273 13.686 1.00 0.00 O ATOM 340 CB GLN A 25 -3.287 -1.169 12.244 1.00 0.00 C ATOM 341 CG GLN A 25 -2.599 -1.614 13.536 1.00 0.00 C ATOM 342 CD GLN A 25 -1.262 -2.297 13.237 1.00 0.00 C ATOM 343 OE1 GLN A 25 -1.180 -3.259 12.492 1.00 0.00 O ATOM 344 NE2 GLN A 25 -0.222 -1.746 13.859 1.00 0.00 N ATOM 0 H GLN A 25 -4.522 -2.228 10.355 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.944 -2.249 13.037 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.836 -1.680 11.393 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.131 -0.101 12.094 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.434 -0.751 14.181 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.248 -2.300 14.081 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.361 -0.941 14.470 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.714 -2.129 13.725 1.00 0.00 H new ATOM 351 N PHE A 26 -5.393 0.837 11.953 1.00 0.00 N ATOM 352 CA PHE A 26 -6.083 2.085 12.234 1.00 0.00 C ATOM 353 C PHE A 26 -7.116 2.396 11.149 1.00 0.00 C ATOM 354 O PHE A 26 -8.268 2.703 11.452 1.00 0.00 O ATOM 355 CB PHE A 26 -5.025 3.189 12.245 1.00 0.00 C ATOM 356 CG PHE A 26 -3.805 2.872 13.113 1.00 0.00 C ATOM 357 CD1 PHE A 26 -3.802 3.205 14.432 1.00 0.00 C ATOM 358 CD2 PHE A 26 -2.722 2.257 12.565 1.00 0.00 C ATOM 359 CE1 PHE A 26 -2.670 2.911 15.236 1.00 0.00 C ATOM 360 CE2 PHE A 26 -1.590 1.963 13.369 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.587 2.297 14.688 1.00 0.00 C ATOM 0 H PHE A 26 -4.771 0.866 11.145 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.606 2.014 13.187 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.694 3.371 11.223 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.482 4.112 12.601 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.661 3.693 14.867 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.724 1.992 11.518 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.668 3.175 16.283 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.731 1.474 12.934 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.725 2.075 15.300 1.00 0.00 H new ATOM 370 N GLY A 27 -6.667 2.308 9.906 1.00 0.00 N ATOM 371 CA GLY A 27 -7.537 2.576 8.774 1.00 0.00 C ATOM 372 C GLY A 27 -6.761 3.225 7.627 1.00 0.00 C ATOM 373 O GLY A 27 -6.052 4.210 7.832 1.00 0.00 O ATOM 0 H GLY A 27 -5.711 2.055 9.658 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.990 1.646 8.431 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.351 3.231 9.084 1.00 0.00 H new ATOM 377 N GLN A 28 -6.921 2.649 6.445 1.00 0.00 N ATOM 378 CA GLN A 28 -6.244 3.160 5.265 1.00 0.00 C ATOM 379 C GLN A 28 -6.627 4.621 5.024 1.00 0.00 C ATOM 380 O GLN A 28 -5.925 5.341 4.314 1.00 0.00 O ATOM 381 CB GLN A 28 -6.558 2.302 4.038 1.00 0.00 C ATOM 382 CG GLN A 28 -8.068 2.180 3.826 1.00 0.00 C ATOM 383 CD GLN A 28 -8.436 0.801 3.273 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.564 -0.172 3.997 1.00 0.00 O ATOM 385 NE2 GLN A 28 -8.597 0.773 1.953 1.00 0.00 N ATOM 0 H GLN A 28 -7.510 1.833 6.279 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.169 3.110 5.437 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.098 2.743 3.154 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.123 1.310 4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.586 2.347 4.771 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.405 2.954 3.137 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.475 1.625 1.406 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -8.843 -0.101 1.488 1.00 0.00 H new ATOM 392 N GLN A 29 -7.738 5.016 5.629 1.00 0.00 N ATOM 393 CA GLN A 29 -8.221 6.379 5.488 1.00 0.00 C ATOM 394 C GLN A 29 -7.052 7.365 5.530 1.00 0.00 C ATOM 395 O GLN A 29 -6.999 8.304 4.738 1.00 0.00 O ATOM 396 CB GLN A 29 -9.254 6.707 6.569 1.00 0.00 C ATOM 397 CG GLN A 29 -10.678 6.561 6.029 1.00 0.00 C ATOM 398 CD GLN A 29 -11.066 7.766 5.171 1.00 0.00 C ATOM 399 OE1 GLN A 29 -11.583 8.761 5.651 1.00 0.00 O ATOM 400 NE2 GLN A 29 -10.788 7.623 3.878 1.00 0.00 N ATOM 0 H GLN A 29 -8.317 4.417 6.217 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.713 6.472 4.520 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.115 6.044 7.423 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.100 7.725 6.928 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.754 5.649 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.377 6.461 6.859 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.354 6.763 3.542 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.009 8.373 3.223 1.00 0.00 H new ATOM 407 N ASP A 30 -6.143 7.117 6.461 1.00 0.00 N ATOM 408 CA ASP A 30 -4.978 7.970 6.617 1.00 0.00 C ATOM 409 C ASP A 30 -3.758 7.276 6.007 1.00 0.00 C ATOM 410 O ASP A 30 -3.099 6.476 6.669 1.00 0.00 O ATOM 411 CB ASP A 30 -4.682 8.234 8.095 1.00 0.00 C ATOM 412 CG ASP A 30 -5.456 9.401 8.710 1.00 0.00 C ATOM 413 OD1 ASP A 30 -6.436 9.894 8.131 1.00 0.00 O ATOM 414 OD2 ASP A 30 -5.009 9.811 9.849 1.00 0.00 O ATOM 0 H ASP A 30 -6.190 6.336 7.116 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.183 8.916 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.905 7.330 8.662 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.615 8.425 8.208 1.00 0.00 H new ATOM 419 N TRP A 31 -3.494 7.608 4.751 1.00 0.00 N ATOM 420 CA TRP A 31 -2.366 7.027 4.045 1.00 0.00 C ATOM 421 C TRP A 31 -1.127 7.870 4.358 1.00 0.00 C ATOM 422 O TRP A 31 -0.079 7.332 4.710 1.00 0.00 O ATOM 423 CB TRP A 31 -2.653 6.921 2.545 1.00 0.00 C ATOM 424 CG TRP A 31 -3.678 5.844 2.184 1.00 0.00 C ATOM 425 CD1 TRP A 31 -5.001 5.985 2.025 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.408 4.448 1.939 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.601 4.786 1.698 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.602 3.822 1.644 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.195 3.737 1.967 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -4.700 2.456 1.354 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.311 2.373 1.674 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.505 1.727 1.375 1.00 0.00 C ATOM 0 H TRP A 31 -4.043 8.272 4.205 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.186 6.005 4.380 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.012 7.885 2.185 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.721 6.712 2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.531 6.919 2.138 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.595 4.635 1.527 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.249 4.206 2.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.647 1.989 1.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.408 1.780 1.681 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.511 0.669 1.160 1.00 0.00 H new ATOM 442 N LYS A 32 -1.290 9.177 4.218 1.00 0.00 N ATOM 443 CA LYS A 32 -0.199 10.099 4.481 1.00 0.00 C ATOM 444 C LYS A 32 0.589 9.615 5.701 1.00 0.00 C ATOM 445 O LYS A 32 1.796 9.834 5.791 1.00 0.00 O ATOM 446 CB LYS A 32 -0.726 11.529 4.618 1.00 0.00 C ATOM 447 CG LYS A 32 -0.484 12.328 3.336 1.00 0.00 C ATOM 448 CD LYS A 32 -0.618 13.831 3.594 1.00 0.00 C ATOM 449 CE LYS A 32 -2.080 14.221 3.817 1.00 0.00 C ATOM 450 NZ LYS A 32 -2.201 15.132 4.978 1.00 0.00 N ATOM 0 H LYS A 32 -2.161 9.619 3.926 1.00 0.00 H new ATOM 0 HA LYS A 32 0.494 10.119 3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.793 11.507 4.841 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.235 12.023 5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.511 12.109 2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.198 12.021 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.027 14.108 4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.215 14.386 2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.474 14.706 2.924 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.680 13.327 3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.200 15.388 5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.844 14.656 5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.644 15.993 4.803 1.00 0.00 H new ATOM 459 N PHE A 33 -0.125 8.966 6.608 1.00 0.00 N ATOM 460 CA PHE A 33 0.492 8.450 7.817 1.00 0.00 C ATOM 461 C PHE A 33 1.082 7.058 7.580 1.00 0.00 C ATOM 462 O PHE A 33 2.272 6.840 7.795 1.00 0.00 O ATOM 463 CB PHE A 33 -0.610 8.350 8.874 1.00 0.00 C ATOM 464 CG PHE A 33 -0.289 7.388 10.020 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.948 7.394 10.586 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.239 6.527 10.471 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.246 6.501 11.649 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.941 5.634 11.535 1.00 0.00 C ATOM 469 CZ PHE A 33 0.296 5.640 12.101 1.00 0.00 C ATOM 0 H PHE A 33 -1.126 8.786 6.530 1.00 0.00 H new ATOM 0 HA PHE A 33 1.300 9.109 8.133 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.794 9.342 9.287 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.533 8.029 8.392 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.703 8.078 10.227 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.221 6.522 10.020 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.228 6.506 12.099 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.696 4.951 11.894 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.523 4.961 12.909 1.00 0.00 H new ATOM 478 N LEU A 34 0.220 6.152 7.141 1.00 0.00 N ATOM 479 CA LEU A 34 0.640 4.787 6.873 1.00 0.00 C ATOM 480 C LEU A 34 1.969 4.808 6.114 1.00 0.00 C ATOM 481 O LEU A 34 2.846 3.982 6.367 1.00 0.00 O ATOM 482 CB LEU A 34 -0.467 4.017 6.152 1.00 0.00 C ATOM 483 CG LEU A 34 -1.742 3.763 6.958 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.887 3.314 6.048 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.485 2.767 8.090 1.00 0.00 C ATOM 0 H LEU A 34 -0.767 6.337 6.964 1.00 0.00 H new ATOM 0 HA LEU A 34 0.813 4.251 7.806 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.735 4.566 5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.065 3.055 5.833 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.047 4.703 7.419 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.781 3.140 6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.090 4.089 5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.607 2.392 5.539 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.407 2.604 8.648 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.142 1.821 7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.722 3.165 8.759 1.00 0.00 H new ATOM 496 N ALA A 35 2.077 5.759 5.199 1.00 0.00 N ATOM 497 CA ALA A 35 3.284 5.898 4.402 1.00 0.00 C ATOM 498 C ALA A 35 4.495 5.995 5.331 1.00 0.00 C ATOM 499 O ALA A 35 5.525 5.372 5.083 1.00 0.00 O ATOM 500 CB ALA A 35 3.154 7.117 3.486 1.00 0.00 C ATOM 0 H ALA A 35 1.348 6.442 4.991 1.00 0.00 H new ATOM 0 HA ALA A 35 3.425 5.025 3.765 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.059 7.221 2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.296 6.986 2.826 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.013 8.013 4.091 1.00 0.00 H new ATOM 506 N SER A 36 4.332 6.783 6.384 1.00 0.00 N ATOM 507 CA SER A 36 5.399 6.971 7.352 1.00 0.00 C ATOM 508 C SER A 36 6.076 5.631 7.650 1.00 0.00 C ATOM 509 O SER A 36 7.302 5.540 7.657 1.00 0.00 O ATOM 510 CB SER A 36 4.868 7.597 8.644 1.00 0.00 C ATOM 511 OG SER A 36 4.384 8.921 8.435 1.00 0.00 O ATOM 0 H SER A 36 3.476 7.299 6.588 1.00 0.00 H new ATOM 0 HA SER A 36 6.132 7.655 6.925 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.066 6.977 9.045 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.661 7.615 9.391 1.00 0.00 H new ATOM 0 HG SER A 36 4.052 9.286 9.282 1.00 0.00 H new ATOM 516 N HIS A 37 5.247 4.627 7.890 1.00 0.00 N ATOM 517 CA HIS A 37 5.749 3.296 8.188 1.00 0.00 C ATOM 518 C HIS A 37 6.786 2.891 7.138 1.00 0.00 C ATOM 519 O HIS A 37 7.811 2.300 7.468 1.00 0.00 O ATOM 520 CB HIS A 37 4.599 2.294 8.303 1.00 0.00 C ATOM 521 CG HIS A 37 4.433 1.705 9.684 1.00 0.00 C ATOM 522 ND1 HIS A 37 5.081 0.551 10.090 1.00 0.00 N ATOM 523 CD2 HIS A 37 3.689 2.122 10.748 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.734 0.295 11.342 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.870 1.269 11.748 1.00 0.00 N ATOM 0 H HIS A 37 4.230 4.708 7.884 1.00 0.00 H new ATOM 0 HA HIS A 37 6.247 3.301 9.157 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.671 2.788 8.016 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.763 1.485 7.591 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.059 2.999 10.773 1.00 0.00 H new ATOM 0 HE1 HIS A 37 5.075 -0.539 11.937 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.435 1.331 12.668 1.00 0.00 H new ATOM 532 N PHE A 38 6.481 3.227 5.893 1.00 0.00 N ATOM 533 CA PHE A 38 7.373 2.906 4.792 1.00 0.00 C ATOM 534 C PHE A 38 8.115 4.154 4.306 1.00 0.00 C ATOM 535 O PHE A 38 7.499 5.088 3.796 1.00 0.00 O ATOM 536 CB PHE A 38 6.503 2.369 3.653 1.00 0.00 C ATOM 537 CG PHE A 38 5.562 1.239 4.070 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.016 -0.043 4.116 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.269 1.514 4.394 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.141 -1.092 4.503 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.395 0.464 4.781 1.00 0.00 C ATOM 542 CZ PHE A 38 3.849 -0.817 4.828 1.00 0.00 C ATOM 0 H PHE A 38 5.629 3.718 5.623 1.00 0.00 H new ATOM 0 HA PHE A 38 8.116 2.177 5.115 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.912 3.188 3.244 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.150 2.012 2.852 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.042 -0.262 3.858 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.908 2.531 4.357 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.502 -2.109 4.539 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.369 0.683 5.038 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.184 -1.615 5.123 1.00 0.00 H new ATOM 551 N PRO A 39 9.463 4.126 4.486 1.00 0.00 N ATOM 552 CA PRO A 39 10.295 5.243 4.072 1.00 0.00 C ATOM 553 C PRO A 39 10.464 5.267 2.552 1.00 0.00 C ATOM 554 O PRO A 39 10.180 6.276 1.908 1.00 0.00 O ATOM 555 CB PRO A 39 11.609 5.049 4.813 1.00 0.00 C ATOM 556 CG PRO A 39 11.632 3.593 5.248 1.00 0.00 C ATOM 557 CD PRO A 39 10.227 3.037 5.086 1.00 0.00 C ATOM 0 HA PRO A 39 9.854 6.210 4.315 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.458 5.277 4.169 1.00 0.00 H new ATOM 0 HB3 PRO A 39 11.674 5.715 5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.339 3.025 4.644 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.959 3.509 6.284 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.222 2.153 4.449 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.806 2.740 6.046 1.00 0.00 H new ATOM 562 N ASN A 40 10.926 4.144 2.022 1.00 0.00 N ATOM 563 CA ASN A 40 11.135 4.023 0.589 1.00 0.00 C ATOM 564 C ASN A 40 9.829 4.336 -0.141 1.00 0.00 C ATOM 565 O ASN A 40 9.816 5.120 -1.090 1.00 0.00 O ATOM 566 CB ASN A 40 11.559 2.602 0.212 1.00 0.00 C ATOM 567 CG ASN A 40 13.085 2.473 0.187 1.00 0.00 C ATOM 568 OD1 ASN A 40 13.763 2.630 1.188 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.582 2.180 -1.011 1.00 0.00 N ATOM 0 H ASN A 40 11.162 3.310 2.559 1.00 0.00 H new ATOM 0 HA ASN A 40 11.921 4.722 0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.142 1.893 0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.153 2.345 -0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.589 2.073 -1.133 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.956 2.062 -1.808 1.00 0.00 H new ATOM 575 N ARG A 41 8.760 3.708 0.328 1.00 0.00 N ATOM 576 CA ARG A 41 7.452 3.910 -0.270 1.00 0.00 C ATOM 577 C ARG A 41 6.921 5.304 0.072 1.00 0.00 C ATOM 578 O ARG A 41 7.631 6.113 0.667 1.00 0.00 O ATOM 579 CB ARG A 41 6.455 2.858 0.221 1.00 0.00 C ATOM 580 CG ARG A 41 6.991 1.443 -0.008 1.00 0.00 C ATOM 581 CD ARG A 41 6.991 1.092 -1.497 1.00 0.00 C ATOM 582 NE ARG A 41 7.730 -0.171 -1.718 1.00 0.00 N ATOM 583 CZ ARG A 41 9.062 -0.243 -1.926 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.815 0.878 -1.942 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.618 -1.426 -2.113 1.00 0.00 N ATOM 0 H ARG A 41 8.774 3.059 1.115 1.00 0.00 H new ATOM 0 HA ARG A 41 7.563 3.815 -1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.256 3.008 1.282 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.506 2.980 -0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.004 1.365 0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.379 0.725 0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.967 0.991 -1.856 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.451 1.897 -2.069 1.00 0.00 H new ATOM 0 HE ARG A 41 7.199 -1.042 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.378 1.788 -1.796 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.821 0.815 -2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.042 -2.268 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.623 -1.498 -2.271 1.00 0.00 H new ATOM 595 N THR A 42 5.678 5.541 -0.320 1.00 0.00 N ATOM 596 CA THR A 42 5.045 6.823 -0.063 1.00 0.00 C ATOM 597 C THR A 42 3.522 6.680 -0.088 1.00 0.00 C ATOM 598 O THR A 42 2.996 5.679 -0.572 1.00 0.00 O ATOM 599 CB THR A 42 5.578 7.828 -1.087 1.00 0.00 C ATOM 600 OG1 THR A 42 5.137 9.091 -0.595 1.00 0.00 O ATOM 601 CG2 THR A 42 4.891 7.698 -2.448 1.00 0.00 C ATOM 0 H THR A 42 5.093 4.867 -0.813 1.00 0.00 H new ATOM 0 HA THR A 42 5.289 7.192 0.933 1.00 0.00 H new ATOM 0 HB THR A 42 6.652 7.688 -1.208 1.00 0.00 H new ATOM 0 HG1 THR A 42 5.440 9.801 -1.198 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.306 8.434 -3.137 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.056 6.696 -2.844 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.821 7.872 -2.334 1.00 0.00 H new ATOM 609 N ASP A 43 2.855 7.697 0.440 1.00 0.00 N ATOM 610 CA ASP A 43 1.403 7.696 0.484 1.00 0.00 C ATOM 611 C ASP A 43 0.855 7.238 -0.869 1.00 0.00 C ATOM 612 O ASP A 43 -0.008 6.364 -0.930 1.00 0.00 O ATOM 613 CB ASP A 43 0.860 9.100 0.763 1.00 0.00 C ATOM 614 CG ASP A 43 1.350 10.186 -0.197 1.00 0.00 C ATOM 615 OD1 ASP A 43 2.553 10.478 -0.271 1.00 0.00 O ATOM 616 OD2 ASP A 43 0.428 10.749 -0.900 1.00 0.00 O ATOM 0 H ASP A 43 3.294 8.526 0.840 1.00 0.00 H new ATOM 0 HA ASP A 43 1.091 7.022 1.282 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.229 9.066 0.724 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.134 9.384 1.779 1.00 0.00 H new ATOM 621 N GLN A 44 1.380 7.849 -1.921 1.00 0.00 N ATOM 622 CA GLN A 44 0.955 7.515 -3.270 1.00 0.00 C ATOM 623 C GLN A 44 1.190 6.029 -3.547 1.00 0.00 C ATOM 624 O GLN A 44 0.238 5.266 -3.710 1.00 0.00 O ATOM 625 CB GLN A 44 1.673 8.385 -4.303 1.00 0.00 C ATOM 626 CG GLN A 44 0.696 8.897 -5.363 1.00 0.00 C ATOM 627 CD GLN A 44 0.585 7.912 -6.528 1.00 0.00 C ATOM 628 OE1 GLN A 44 1.003 6.768 -6.450 1.00 0.00 O ATOM 629 NE2 GLN A 44 0.001 8.418 -7.610 1.00 0.00 N ATOM 0 H GLN A 44 2.096 8.574 -1.867 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.113 7.717 -3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.149 9.229 -3.805 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.465 7.809 -4.781 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.286 9.048 -4.915 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.030 9.867 -5.732 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.326 9.384 -7.608 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.120 7.840 -8.442 1.00 0.00 H new ATOM 636 N GLN A 45 2.462 5.661 -3.592 1.00 0.00 N ATOM 637 CA GLN A 45 2.834 4.279 -3.847 1.00 0.00 C ATOM 638 C GLN A 45 2.006 3.337 -2.970 1.00 0.00 C ATOM 639 O GLN A 45 1.454 2.353 -3.458 1.00 0.00 O ATOM 640 CB GLN A 45 4.332 4.064 -3.623 1.00 0.00 C ATOM 641 CG GLN A 45 5.158 4.900 -4.603 1.00 0.00 C ATOM 642 CD GLN A 45 5.456 4.110 -5.880 1.00 0.00 C ATOM 643 OE1 GLN A 45 4.995 2.998 -6.075 1.00 0.00 O ATOM 644 NE2 GLN A 45 6.252 4.746 -6.735 1.00 0.00 N ATOM 0 H GLN A 45 3.249 6.296 -3.456 1.00 0.00 H new ATOM 0 HA GLN A 45 2.621 4.052 -4.892 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.593 4.334 -2.600 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.574 3.008 -3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.618 5.813 -4.853 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.093 5.202 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.603 5.677 -6.509 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.511 4.303 -7.617 1.00 0.00 H new ATOM 651 N CYS A 46 1.948 3.672 -1.689 1.00 0.00 N ATOM 652 CA CYS A 46 1.198 2.869 -0.739 1.00 0.00 C ATOM 653 C CYS A 46 -0.229 2.705 -1.268 1.00 0.00 C ATOM 654 O CYS A 46 -0.635 1.605 -1.638 1.00 0.00 O ATOM 655 CB CYS A 46 1.219 3.482 0.662 1.00 0.00 C ATOM 656 SG CYS A 46 2.453 2.620 1.705 1.00 0.00 S ATOM 0 H CYS A 46 2.408 4.489 -1.287 1.00 0.00 H new ATOM 0 HA CYS A 46 1.664 1.888 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.461 4.543 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.231 3.406 1.116 1.00 0.00 H new ATOM 0 HG CYS A 46 2.464 3.150 2.892 1.00 0.00 H new ATOM 661 N GLN A 47 -0.950 3.816 -1.289 1.00 0.00 N ATOM 662 CA GLN A 47 -2.321 3.810 -1.766 1.00 0.00 C ATOM 663 C GLN A 47 -2.407 3.111 -3.125 1.00 0.00 C ATOM 664 O GLN A 47 -3.227 2.214 -3.314 1.00 0.00 O ATOM 665 CB GLN A 47 -2.881 5.232 -1.844 1.00 0.00 C ATOM 666 CG GLN A 47 -4.408 5.215 -1.934 1.00 0.00 C ATOM 667 CD GLN A 47 -5.030 6.132 -0.878 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.368 6.953 -0.265 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.335 5.944 -0.700 1.00 0.00 N ATOM 0 H GLN A 47 -0.609 4.727 -0.983 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.931 3.254 -1.054 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.571 5.798 -0.965 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.467 5.742 -2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.721 5.535 -2.928 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.773 4.197 -1.797 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.828 5.239 -1.248 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.842 6.505 -0.016 1.00 0.00 H new ATOM 676 N TYR A 48 -1.550 3.550 -4.035 1.00 0.00 N ATOM 677 CA TYR A 48 -1.518 2.978 -5.370 1.00 0.00 C ATOM 678 C TYR A 48 -1.351 1.458 -5.312 1.00 0.00 C ATOM 679 O TYR A 48 -2.220 0.717 -5.768 1.00 0.00 O ATOM 680 CB TYR A 48 -0.297 3.588 -6.061 1.00 0.00 C ATOM 681 CG TYR A 48 0.007 2.984 -7.434 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.715 1.803 -7.526 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.427 3.621 -8.579 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.001 1.235 -8.818 1.00 0.00 C ATOM 685 CE2 TYR A 48 -0.140 3.052 -9.871 1.00 0.00 C ATOM 686 CZ TYR A 48 0.559 1.887 -9.927 1.00 0.00 C ATOM 687 OH TYR A 48 0.830 1.351 -11.147 1.00 0.00 O ATOM 0 H TYR A 48 -0.872 4.295 -3.874 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.447 3.189 -5.900 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.454 4.661 -6.174 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.574 3.460 -5.418 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.054 1.305 -6.630 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.981 4.545 -8.506 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.554 0.312 -8.905 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.473 3.540 -10.775 1.00 0.00 H new ATOM 0 HH TYR A 48 0.452 1.924 -11.847 1.00 0.00 H new ATOM 696 N ARG A 49 -0.227 1.040 -4.747 1.00 0.00 N ATOM 697 CA ARG A 49 0.066 -0.377 -4.624 1.00 0.00 C ATOM 698 C ARG A 49 -1.130 -1.115 -4.016 1.00 0.00 C ATOM 699 O ARG A 49 -1.330 -2.301 -4.277 1.00 0.00 O ATOM 700 CB ARG A 49 1.298 -0.611 -3.748 1.00 0.00 C ATOM 701 CG ARG A 49 1.518 -2.104 -3.498 1.00 0.00 C ATOM 702 CD ARG A 49 2.087 -2.791 -4.741 1.00 0.00 C ATOM 703 NE ARG A 49 2.046 -4.260 -4.570 1.00 0.00 N ATOM 704 CZ ARG A 49 2.882 -5.118 -5.195 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.830 -4.658 -6.038 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.755 -6.413 -4.969 1.00 0.00 N ATOM 0 H ARG A 49 0.491 1.658 -4.370 1.00 0.00 H new ATOM 0 HA ARG A 49 0.266 -0.762 -5.624 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.178 -0.186 -4.231 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.176 -0.094 -2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.201 -2.239 -2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.574 -2.573 -3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.512 -2.503 -5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.113 -2.465 -4.909 1.00 0.00 H new ATOM 0 HE ARG A 49 1.343 -4.649 -3.941 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.919 -3.656 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.457 -5.312 -6.506 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.034 -6.751 -4.331 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.377 -7.075 -5.432 1.00 0.00 H new ATOM 716 N TRP A 50 -1.893 -0.383 -3.218 1.00 0.00 N ATOM 717 CA TRP A 50 -3.062 -0.954 -2.572 1.00 0.00 C ATOM 718 C TRP A 50 -4.193 -1.005 -3.601 1.00 0.00 C ATOM 719 O TRP A 50 -4.669 -2.084 -3.951 1.00 0.00 O ATOM 720 CB TRP A 50 -3.433 -0.164 -1.315 1.00 0.00 C ATOM 721 CG TRP A 50 -4.842 -0.455 -0.791 1.00 0.00 C ATOM 722 CD1 TRP A 50 -6.010 -0.022 -1.285 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.183 -1.263 0.354 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.076 -0.491 -0.544 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.557 -1.270 0.485 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.359 -1.966 1.250 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.227 -1.964 1.499 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.044 -2.655 2.258 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.426 -2.671 2.403 1.00 0.00 C ATOM 0 H TRP A 50 -1.725 0.600 -3.004 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.857 -1.968 -2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.711 -0.389 -0.530 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.349 0.901 -1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.105 0.613 -2.153 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.063 -0.301 -0.719 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.282 -1.974 1.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.304 -1.954 1.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.457 -3.213 2.973 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.880 -3.227 3.210 1.00 0.00 H new ATOM 739 N LEU A 51 -4.590 0.174 -4.057 1.00 0.00 N ATOM 740 CA LEU A 51 -5.656 0.277 -5.039 1.00 0.00 C ATOM 741 C LEU A 51 -5.245 -0.470 -6.310 1.00 0.00 C ATOM 742 O LEU A 51 -6.062 -0.667 -7.209 1.00 0.00 O ATOM 743 CB LEU A 51 -6.026 1.742 -5.277 1.00 0.00 C ATOM 744 CG LEU A 51 -6.882 2.403 -4.195 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.128 3.878 -4.516 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.189 1.635 -3.987 1.00 0.00 C ATOM 0 H LEU A 51 -4.192 1.067 -3.764 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.564 -0.199 -4.669 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.105 2.316 -5.384 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.558 1.812 -6.226 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.333 2.366 -3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.739 4.324 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.174 4.402 -4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.647 3.961 -5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.780 2.125 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.754 1.619 -4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.966 0.613 -3.681 1.00 0.00 H new ATOM 757 N ARG A 52 -3.981 -0.863 -6.345 1.00 0.00 N ATOM 758 CA ARG A 52 -3.452 -1.584 -7.491 1.00 0.00 C ATOM 759 C ARG A 52 -3.342 -3.077 -7.175 1.00 0.00 C ATOM 760 O ARG A 52 -3.758 -3.916 -7.972 1.00 0.00 O ATOM 761 CB ARG A 52 -2.075 -1.050 -7.889 1.00 0.00 C ATOM 762 CG ARG A 52 -2.197 0.290 -8.619 1.00 0.00 C ATOM 763 CD ARG A 52 -3.233 0.211 -9.741 1.00 0.00 C ATOM 764 NE ARG A 52 -2.915 1.200 -10.794 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.810 1.666 -11.691 1.00 0.00 C ATOM 766 NH1 ARG A 52 -5.089 1.234 -11.670 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.417 2.549 -12.590 1.00 0.00 N ATOM 0 H ARG A 52 -3.307 -0.696 -5.598 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.141 -1.436 -8.323 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.457 -0.929 -6.999 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.572 -1.773 -8.531 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.481 1.069 -7.911 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.229 0.572 -9.032 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.246 -0.793 -10.165 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.229 0.401 -9.341 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.959 1.552 -10.846 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.385 0.551 -10.973 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.759 1.591 -12.351 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.449 2.870 -12.600 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.081 2.910 -13.274 1.00 0.00 H new ATOM 777 N VAL A 53 -2.777 -3.362 -6.010 1.00 0.00 N ATOM 778 CA VAL A 53 -2.605 -4.739 -5.579 1.00 0.00 C ATOM 779 C VAL A 53 -3.568 -5.031 -4.427 1.00 0.00 C ATOM 780 O VAL A 53 -4.447 -5.883 -4.547 1.00 0.00 O ATOM 781 CB VAL A 53 -1.142 -4.995 -5.217 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.926 -6.453 -4.808 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.215 -4.606 -6.369 1.00 0.00 C ATOM 0 H VAL A 53 -2.433 -2.663 -5.352 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.849 -5.427 -6.388 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.894 -4.366 -4.362 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.123 -6.608 -4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.546 -6.683 -3.942 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.201 -7.107 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.819 -4.798 -6.084 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.464 -5.195 -7.251 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.338 -3.547 -6.594 1.00 0.00 H new ATOM 793 N LEU A 54 -3.369 -4.308 -3.334 1.00 0.00 N ATOM 794 CA LEU A 54 -4.208 -4.479 -2.160 1.00 0.00 C ATOM 795 C LEU A 54 -5.556 -3.795 -2.398 1.00 0.00 C ATOM 796 O LEU A 54 -5.871 -2.794 -1.756 1.00 0.00 O ATOM 797 CB LEU A 54 -3.482 -3.987 -0.907 1.00 0.00 C ATOM 798 CG LEU A 54 -1.967 -4.195 -0.885 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.368 -3.729 0.445 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.608 -5.649 -1.197 1.00 0.00 C ATOM 0 H LEU A 54 -2.639 -3.602 -3.237 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.412 -5.536 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.684 -2.923 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.911 -4.492 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.527 -3.579 -1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.290 -3.888 0.434 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.577 -2.669 0.586 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.810 -4.298 1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.525 -5.769 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.061 -6.303 -0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.982 -5.912 -2.187 1.00 0.00 H new ATOM 811 N SER A 55 -6.317 -4.363 -3.323 1.00 0.00 N ATOM 812 CA SER A 55 -7.624 -3.821 -3.654 1.00 0.00 C ATOM 813 C SER A 55 -8.292 -4.682 -4.727 1.00 0.00 C ATOM 814 O SER A 55 -7.621 -5.203 -5.616 1.00 0.00 O ATOM 815 CB SER A 55 -7.514 -2.371 -4.128 1.00 0.00 C ATOM 816 OG SER A 55 -8.794 -1.769 -4.307 1.00 0.00 O ATOM 0 H SER A 55 -6.053 -5.193 -3.853 1.00 0.00 H new ATOM 0 HA SER A 55 -8.238 -3.835 -2.754 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.941 -1.795 -3.402 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.963 -2.338 -5.068 1.00 0.00 H new ATOM 0 HG SER A 55 -8.741 -1.091 -5.013 1.00 0.00 H new ATOM 821 N GLY A 56 -9.606 -4.807 -4.608 1.00 0.00 N ATOM 822 CA GLY A 56 -10.371 -5.596 -5.557 1.00 0.00 C ATOM 823 C GLY A 56 -11.663 -6.115 -4.922 1.00 0.00 C ATOM 824 O GLY A 56 -11.873 -5.963 -3.721 1.00 0.00 O ATOM 0 H GLY A 56 -10.160 -4.375 -3.868 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.609 -4.990 -6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.770 -6.436 -5.906 1.00 0.00 H new ATOM 828 N PRO A 57 -12.518 -6.732 -5.782 1.00 0.00 N ATOM 829 CA PRO A 57 -13.783 -7.275 -5.319 1.00 0.00 C ATOM 830 C PRO A 57 -13.570 -8.575 -4.540 1.00 0.00 C ATOM 831 O PRO A 57 -14.088 -9.623 -4.922 1.00 0.00 O ATOM 832 CB PRO A 57 -14.615 -7.465 -6.576 1.00 0.00 C ATOM 833 CG PRO A 57 -13.627 -7.462 -7.732 1.00 0.00 C ATOM 834 CD PRO A 57 -12.302 -6.931 -7.213 1.00 0.00 C ATOM 0 HA PRO A 57 -14.292 -6.614 -4.618 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -15.171 -8.402 -6.539 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -15.347 -6.665 -6.685 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -13.504 -8.469 -8.131 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -13.995 -6.838 -8.547 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -11.493 -7.638 -7.397 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -12.029 -5.998 -7.706 1.00 0.00 H new ATOM 839 N SER A 58 -12.809 -8.464 -3.462 1.00 0.00 N ATOM 840 CA SER A 58 -12.520 -9.618 -2.627 1.00 0.00 C ATOM 841 C SER A 58 -11.667 -9.197 -1.428 1.00 0.00 C ATOM 842 O SER A 58 -10.570 -8.667 -1.599 1.00 0.00 O ATOM 843 CB SER A 58 -11.811 -10.713 -3.425 1.00 0.00 C ATOM 844 OG SER A 58 -10.430 -10.423 -3.619 1.00 0.00 O ATOM 0 H SER A 58 -12.383 -7.592 -3.147 1.00 0.00 H new ATOM 0 HA SER A 58 -13.465 -10.024 -2.267 1.00 0.00 H new ATOM 0 HB2 SER A 58 -11.912 -11.665 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 58 -12.297 -10.828 -4.394 1.00 0.00 H new ATOM 0 HG SER A 58 -10.163 -9.690 -3.025 1.00 0.00 H new ATOM 849 N SER A 59 -12.203 -9.447 -0.243 1.00 0.00 N ATOM 850 CA SER A 59 -11.503 -9.102 0.982 1.00 0.00 C ATOM 851 C SER A 59 -11.359 -10.339 1.870 1.00 0.00 C ATOM 852 O SER A 59 -12.048 -11.337 1.666 1.00 0.00 O ATOM 853 CB SER A 59 -12.234 -7.990 1.738 1.00 0.00 C ATOM 854 OG SER A 59 -11.468 -7.495 2.833 1.00 0.00 O ATOM 0 H SER A 59 -13.114 -9.884 -0.105 1.00 0.00 H new ATOM 0 HA SER A 59 -10.511 -8.736 0.717 1.00 0.00 H new ATOM 0 HB2 SER A 59 -12.457 -7.172 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 59 -13.188 -8.368 2.105 1.00 0.00 H new ATOM 0 HG SER A 59 -11.968 -6.786 3.288 1.00 0.00 H new ATOM 859 N GLY A 60 -10.458 -10.233 2.836 1.00 0.00 N ATOM 860 CA GLY A 60 -10.214 -11.332 3.755 1.00 0.00 C ATOM 861 C GLY A 60 -9.627 -10.824 5.074 1.00 0.00 C ATOM 862 O GLY A 60 -9.873 -9.685 5.469 1.00 0.00 O ATOM 0 H GLY A 60 -9.888 -9.403 3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -11.146 -11.863 3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -9.529 -12.047 3.299 1.00 0.00 H new TER 866 GLY A 60