USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0529) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.42) USER MOD Single : A 16 LYS NZ :NH3+ 147:sc= -0.0278 (180deg=-0.39) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.445 X(o=-0.44,f=0) USER MOD Single : A 19 THR OG1 : rot 9:sc= 0.773 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 43:sc= 0.919 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0878 K(o=-0.088,f=-1.7!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -0.157 (180deg=-0.627) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.972 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.570 0.158 -3.074 1.00 62.10 N ATOM 9 CA ASP A 2 -0.247 0.112 -4.282 1.00 71.35 C ATOM 10 C ASP A 2 0.609 -0.198 -5.506 1.00 35.32 C ATOM 11 O ASP A 2 1.604 0.479 -5.768 1.00 65.54 O ATOM 12 CB ASP A 2 -0.978 1.442 -4.478 1.00 63.04 C ATOM 13 CG ASP A 2 -0.106 2.636 -4.145 1.00 61.13 C ATOM 14 OD1 ASP A 2 0.930 2.820 -4.817 1.00 34.22 O ATOM 15 OD2 ASP A 2 -0.459 3.388 -3.212 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.982 -0.685 -4.165 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -1.315 1.519 -5.512 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.869 1.460 -3.850 1.00 63.04 H new ATOM 20 N ILE A 3 0.215 -1.225 -6.251 1.00 65.02 N ATOM 21 CA ILE A 3 0.947 -1.624 -7.447 1.00 62.21 C ATOM 22 C ILE A 3 0.536 -0.780 -8.650 1.00 1.00 C ATOM 23 O ILE A 3 -0.642 -0.709 -8.999 1.00 25.10 O ATOM 24 CB ILE A 3 0.718 -3.112 -7.776 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.133 -3.988 -6.592 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.491 -3.502 -9.027 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.027 -4.200 -5.581 1.00 33.10 C ATOM 0 H ILE A 3 -0.606 -1.795 -6.048 1.00 65.02 H new ATOM 0 HA ILE A 3 2.005 -1.464 -7.238 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.344 -3.269 -7.965 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.464 -4.957 -6.966 1.00 45.41 H new ATOM 0 HG13 ILE A 3 1.987 -3.530 -6.093 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.320 -4.556 -9.247 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.153 -2.896 -9.868 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.556 -3.334 -8.864 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.392 -4.830 -4.770 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.288 -3.237 -5.179 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.820 -4.686 -6.065 1.00 33.10 H new ATOM 39 N LYS A 4 1.518 -0.144 -9.281 1.00 42.23 N ATOM 40 CA LYS A 4 1.261 0.693 -10.447 1.00 60.33 C ATOM 41 C LYS A 4 0.849 -0.156 -11.646 1.00 34.13 C ATOM 42 O LYS A 4 1.419 -1.219 -11.891 1.00 0.02 O ATOM 43 CB LYS A 4 2.504 1.515 -10.793 1.00 0.52 C ATOM 44 CG LYS A 4 2.351 2.348 -12.053 1.00 53.23 C ATOM 45 CD LYS A 4 3.408 3.436 -12.136 1.00 21.10 C ATOM 46 CE LYS A 4 4.738 2.884 -12.625 1.00 14.23 C ATOM 47 NZ LYS A 4 4.720 2.612 -14.089 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.499 -0.192 -9.004 1.00 42.23 H new ATOM 0 HA LYS A 4 0.441 1.369 -10.205 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.737 2.175 -9.957 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.353 0.842 -10.914 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.424 1.702 -12.928 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.360 2.801 -12.072 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.070 4.223 -12.810 1.00 21.10 H new ATOM 0 HD3 LYS A 4 3.541 3.892 -11.155 1.00 21.10 H new ATOM 0 HE2 LYS A 4 5.532 3.595 -12.397 1.00 14.23 H new ATOM 0 HE3 LYS A 4 4.969 1.964 -12.087 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 5.682 2.384 -14.411 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 4.089 1.809 -14.285 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 4.376 3.454 -14.594 1.00 54.30 H new ATOM 61 N CYS A 5 -0.142 0.322 -12.391 1.00 10.41 N ATOM 62 CA CYS A 5 -0.629 -0.391 -13.565 1.00 21.11 C ATOM 63 C CYS A 5 -1.579 0.484 -14.378 1.00 1.33 C ATOM 64 O CYS A 5 -1.771 1.660 -14.070 1.00 73.11 O ATOM 65 CB CYS A 5 -1.338 -1.680 -13.146 1.00 60.55 C ATOM 66 SG CYS A 5 -2.689 -1.431 -11.950 1.00 4.21 S ATOM 0 H CYS A 5 -0.624 1.201 -12.202 1.00 10.41 H new ATOM 0 HA CYS A 5 0.229 -0.642 -14.189 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.739 -2.167 -14.035 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.605 -2.361 -12.713 1.00 60.55 H new ATOM 71 N SER A 6 -2.167 -0.099 -15.417 1.00 42.24 N ATOM 72 CA SER A 6 -3.094 0.629 -16.277 1.00 61.44 C ATOM 73 C SER A 6 -4.418 -0.118 -16.402 1.00 32.03 C ATOM 74 O SER A 6 -5.488 0.455 -16.194 1.00 63.32 O ATOM 75 CB SER A 6 -2.481 0.835 -17.664 1.00 50.22 C ATOM 76 OG SER A 6 -3.154 1.862 -18.372 1.00 20.54 O ATOM 0 H SER A 6 -2.019 -1.072 -15.684 1.00 42.24 H new ATOM 0 HA SER A 6 -3.285 1.601 -15.823 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.426 1.089 -17.564 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.533 -0.095 -18.230 1.00 50.22 H new ATOM 0 HG SER A 6 -2.742 1.975 -19.254 1.00 20.54 H new ATOM 82 N GLY A 7 -4.340 -1.401 -16.741 1.00 64.14 N ATOM 83 CA GLY A 7 -5.539 -2.205 -16.887 1.00 33.31 C ATOM 84 C GLY A 7 -5.903 -2.939 -15.612 1.00 44.41 C ATOM 85 O GLY A 7 -5.243 -2.781 -14.584 1.00 64.33 O ATOM 0 H GLY A 7 -3.467 -1.898 -16.917 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.369 -1.564 -17.183 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.393 -2.928 -17.690 1.00 33.31 H new ATOM 89 N THR A 8 -6.960 -3.743 -15.676 1.00 13.31 N ATOM 90 CA THR A 8 -7.414 -4.503 -14.516 1.00 70.34 C ATOM 91 C THR A 8 -6.560 -5.748 -14.308 1.00 24.33 C ATOM 92 O THR A 8 -6.010 -5.960 -13.227 1.00 53.31 O ATOM 93 CB THR A 8 -8.888 -4.922 -14.663 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.611 -3.927 -15.396 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.532 -5.122 -13.299 1.00 22.01 C ATOM 0 H THR A 8 -7.518 -3.885 -16.518 1.00 13.31 H new ATOM 0 HA THR A 8 -7.315 -3.850 -13.649 1.00 70.34 H new ATOM 0 HB THR A 8 -8.921 -5.867 -15.206 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.547 -4.203 -15.486 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.573 -5.418 -13.428 1.00 22.01 H new ATOM 0 HG22 THR A 8 -8.998 -5.901 -12.755 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.487 -4.190 -12.735 1.00 22.01 H new ATOM 103 N ARG A 9 -6.455 -6.569 -15.347 1.00 63.03 N ATOM 104 CA ARG A 9 -5.669 -7.795 -15.276 1.00 35.22 C ATOM 105 C ARG A 9 -4.261 -7.509 -14.762 1.00 62.21 C ATOM 106 O ARG A 9 -3.731 -8.247 -13.933 1.00 12.24 O ATOM 107 CB ARG A 9 -5.596 -8.460 -16.652 1.00 50.11 C ATOM 108 CG ARG A 9 -5.123 -7.527 -17.755 1.00 54.31 C ATOM 109 CD ARG A 9 -5.154 -8.211 -19.113 1.00 31.23 C ATOM 110 NE ARG A 9 -4.276 -7.551 -20.076 1.00 53.25 N ATOM 111 CZ ARG A 9 -4.115 -7.967 -21.327 1.00 74.41 C ATOM 112 NH1 ARG A 9 -4.770 -9.035 -21.764 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -3.299 -7.315 -22.145 1.00 42.11 N ATOM 0 H ARG A 9 -6.904 -6.408 -16.248 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.161 -8.473 -14.578 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.923 -9.315 -16.598 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.581 -8.846 -16.912 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.755 -6.639 -17.779 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -4.109 -7.190 -17.539 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.853 -9.253 -19.002 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -6.175 -8.213 -19.495 1.00 31.23 H new ATOM 0 HE ARG A 9 -3.759 -6.726 -19.771 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -5.399 -9.539 -21.139 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -4.644 -9.352 -22.725 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -2.794 -6.493 -21.813 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -3.176 -7.636 -23.105 1.00 42.11 H new ATOM 127 N GLN A 10 -3.662 -6.432 -15.261 1.00 2.21 N ATOM 128 CA GLN A 10 -2.315 -6.050 -14.853 1.00 65.23 C ATOM 129 C GLN A 10 -2.204 -5.985 -13.334 1.00 0.55 C ATOM 130 O GLN A 10 -1.138 -6.226 -12.767 1.00 51.15 O ATOM 131 CB GLN A 10 -1.940 -4.698 -15.462 1.00 4.11 C ATOM 132 CG GLN A 10 -1.428 -4.794 -16.890 1.00 74.01 C ATOM 133 CD GLN A 10 -1.698 -3.537 -17.694 1.00 42.22 C ATOM 134 OE1 GLN A 10 -1.064 -2.503 -17.482 1.00 13.10 O ATOM 135 NE2 GLN A 10 -2.643 -3.620 -18.622 1.00 2.11 N ATOM 0 H GLN A 10 -4.088 -5.809 -15.948 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.623 -6.809 -15.217 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.813 -4.045 -15.441 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.176 -4.229 -14.842 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -0.355 -4.987 -16.875 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -1.898 -5.644 -17.384 1.00 74.01 H new ATOM 0 HE21 GLN A 10 -3.143 -4.498 -18.763 1.00 2.11 H new ATOM 0 HE22 GLN A 10 -2.869 -2.806 -19.194 1.00 2.11 H new ATOM 144 N CYS A 11 -3.312 -5.657 -12.678 1.00 12.13 N ATOM 145 CA CYS A 11 -3.341 -5.560 -11.224 1.00 65.14 C ATOM 146 C CYS A 11 -3.541 -6.933 -10.590 1.00 41.34 C ATOM 147 O CYS A 11 -2.943 -7.246 -9.561 1.00 2.11 O ATOM 148 CB CYS A 11 -4.456 -4.612 -10.777 1.00 10.03 C ATOM 149 SG CYS A 11 -4.685 -4.533 -8.971 1.00 1.12 S ATOM 0 H CYS A 11 -4.203 -5.454 -13.131 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.381 -5.163 -10.893 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.238 -3.611 -11.149 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.392 -4.927 -11.238 1.00 10.03 H new ATOM 154 N TRP A 12 -4.386 -7.748 -11.212 1.00 72.32 N ATOM 155 CA TRP A 12 -4.666 -9.088 -10.710 1.00 3.31 C ATOM 156 C TRP A 12 -3.376 -9.880 -10.526 1.00 33.15 C ATOM 157 O TRP A 12 -3.223 -10.620 -9.555 1.00 61.15 O ATOM 158 CB TRP A 12 -5.602 -9.829 -11.665 1.00 71.44 C ATOM 159 CG TRP A 12 -6.939 -9.169 -11.817 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.392 -8.071 -11.143 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.996 -9.567 -12.696 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.668 -7.762 -11.551 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.061 -8.665 -12.504 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.147 -10.597 -13.629 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.258 -8.764 -13.209 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.335 -10.694 -14.328 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.378 -9.781 -14.116 1.00 44.03 C ATOM 0 H TRP A 12 -4.889 -7.504 -12.065 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.153 -8.991 -9.740 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.128 -9.902 -12.644 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.746 -10.847 -11.304 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.830 -7.526 -10.399 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.231 -6.987 -11.201 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.349 -11.304 -13.800 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.063 -8.063 -13.045 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.462 -11.487 -15.050 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.294 -9.883 -14.680 1.00 44.03 H new ATOM 178 N GLY A 13 -2.449 -9.720 -11.466 1.00 71.22 N ATOM 179 CA GLY A 13 -1.184 -10.428 -11.388 1.00 42.02 C ATOM 180 C GLY A 13 -0.514 -10.270 -10.038 1.00 40.21 C ATOM 181 O GLY A 13 -0.386 -11.225 -9.270 1.00 54.21 O ATOM 0 H GLY A 13 -2.551 -9.113 -12.280 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.351 -11.487 -11.586 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.516 -10.060 -12.167 1.00 42.02 H new ATOM 185 N PRO A 14 -0.071 -9.043 -9.732 1.00 4.43 N ATOM 186 CA PRO A 14 0.599 -8.736 -8.465 1.00 22.31 C ATOM 187 C PRO A 14 -0.356 -8.794 -7.276 1.00 31.34 C ATOM 188 O PRO A 14 0.059 -9.056 -6.147 1.00 32.04 O ATOM 189 CB PRO A 14 1.109 -7.307 -8.670 1.00 13.02 C ATOM 190 CG PRO A 14 0.199 -6.723 -9.695 1.00 33.44 C ATOM 191 CD PRO A 14 -0.190 -7.859 -10.600 1.00 22.03 C ATOM 0 HA PRO A 14 1.385 -9.455 -8.235 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.076 -6.738 -7.741 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.144 -7.301 -9.011 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.680 -6.278 -9.228 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.698 -5.932 -10.254 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.204 -7.740 -10.981 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.469 -7.927 -11.465 1.00 22.03 H new ATOM 199 N CYS A 15 -1.635 -8.547 -7.538 1.00 62.23 N ATOM 200 CA CYS A 15 -2.648 -8.571 -6.491 1.00 3.44 C ATOM 201 C CYS A 15 -2.806 -9.977 -5.919 1.00 30.12 C ATOM 202 O CYS A 15 -3.056 -10.150 -4.725 1.00 73.25 O ATOM 203 CB CYS A 15 -3.989 -8.078 -7.037 1.00 74.34 C ATOM 204 SG CYS A 15 -5.307 -7.965 -5.785 1.00 62.22 S ATOM 0 H CYS A 15 -1.994 -8.328 -8.467 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.323 -7.906 -5.691 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.846 -7.096 -7.488 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.314 -8.750 -7.832 1.00 74.34 H new ATOM 209 N LYS A 16 -2.657 -10.979 -6.778 1.00 64.42 N ATOM 210 CA LYS A 16 -2.781 -12.370 -6.361 1.00 3.12 C ATOM 211 C LYS A 16 -1.670 -12.747 -5.385 1.00 25.42 C ATOM 212 O LYS A 16 -1.907 -13.439 -4.395 1.00 50.24 O ATOM 213 CB LYS A 16 -2.740 -13.296 -7.578 1.00 71.40 C ATOM 214 CG LYS A 16 -3.693 -14.475 -7.480 1.00 31.03 C ATOM 215 CD LYS A 16 -3.156 -15.549 -6.547 1.00 10.24 C ATOM 216 CE LYS A 16 -1.902 -16.198 -7.110 1.00 12.14 C ATOM 217 NZ LYS A 16 -0.684 -15.803 -6.350 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.450 -10.853 -7.769 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.740 -12.487 -5.856 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.980 -12.719 -8.471 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.724 -13.671 -7.705 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.663 -14.131 -7.121 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.852 -14.899 -8.471 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.935 -15.110 -5.574 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.920 -16.309 -6.387 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -2.011 -17.282 -7.083 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.785 -15.915 -8.156 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.008 -16.593 -6.343 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -0.245 -14.976 -6.803 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -0.947 -15.563 -5.373 1.00 44.01 H new ATOM 231 N LYS A 17 -0.458 -12.285 -5.671 1.00 20.43 N ATOM 232 CA LYS A 17 0.691 -12.571 -4.818 1.00 52.42 C ATOM 233 C LYS A 17 0.425 -12.127 -3.383 1.00 3.52 C ATOM 234 O LYS A 17 0.592 -12.904 -2.443 1.00 41.22 O ATOM 235 CB LYS A 17 1.940 -11.870 -5.358 1.00 61.20 C ATOM 236 CG LYS A 17 3.240 -12.504 -4.896 1.00 31.15 C ATOM 237 CD LYS A 17 3.654 -13.651 -5.801 1.00 5.45 C ATOM 238 CE LYS A 17 4.371 -13.149 -7.044 1.00 32.53 C ATOM 239 NZ LYS A 17 4.409 -14.181 -8.118 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.245 -11.711 -6.487 1.00 20.43 H new ATOM 0 HA LYS A 17 0.857 -13.648 -4.822 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.909 -11.878 -6.448 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.924 -10.826 -5.046 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.027 -11.750 -4.879 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.125 -12.868 -3.875 1.00 31.15 H new ATOM 0 HD2 LYS A 17 4.306 -14.331 -5.253 1.00 5.45 H new ATOM 0 HD3 LYS A 17 2.772 -14.221 -6.094 1.00 5.45 H new ATOM 0 HE2 LYS A 17 3.870 -12.256 -7.416 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.389 -12.858 -6.784 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 4.906 -13.800 -8.948 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 4.910 -15.024 -7.772 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 3.438 -14.440 -8.385 1.00 63.43 H new ATOM 253 N GLN A 18 0.011 -10.875 -3.223 1.00 3.42 N ATOM 254 CA GLN A 18 -0.278 -10.329 -1.901 1.00 74.11 C ATOM 255 C GLN A 18 -1.574 -10.909 -1.344 1.00 31.40 C ATOM 256 O GLN A 18 -1.640 -11.306 -0.180 1.00 41.21 O ATOM 257 CB GLN A 18 -0.374 -8.803 -1.965 1.00 50.14 C ATOM 258 CG GLN A 18 0.964 -8.103 -1.787 1.00 1.24 C ATOM 259 CD GLN A 18 1.349 -7.944 -0.330 1.00 33.51 C ATOM 260 OE1 GLN A 18 1.133 -6.890 0.270 1.00 40.45 O ATOM 261 NE2 GLN A 18 1.924 -8.992 0.248 1.00 65.50 N ATOM 0 H GLN A 18 -0.132 -10.219 -3.991 1.00 3.42 H new ATOM 0 HA GLN A 18 0.539 -10.607 -1.235 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.801 -8.514 -2.925 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -1.061 -8.457 -1.193 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.738 -8.670 -2.304 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.921 -7.120 -2.257 1.00 1.24 H new ATOM 0 HE21 GLN A 18 2.084 -9.846 -0.287 1.00 65.50 H new ATOM 0 HE22 GLN A 18 2.206 -8.944 1.227 1.00 65.50 H new ATOM 270 N THR A 19 -2.605 -10.954 -2.182 1.00 31.11 N ATOM 271 CA THR A 19 -3.899 -11.482 -1.774 1.00 55.23 C ATOM 272 C THR A 19 -4.500 -12.369 -2.860 1.00 11.43 C ATOM 273 O THR A 19 -4.747 -11.917 -3.978 1.00 51.24 O ATOM 274 CB THR A 19 -4.891 -10.350 -1.446 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.297 -9.690 -2.650 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.265 -9.341 -0.494 1.00 74.11 C ATOM 0 H THR A 19 -2.568 -10.630 -3.149 1.00 31.11 H new ATOM 0 HA THR A 19 -3.727 -12.076 -0.877 1.00 55.23 H new ATOM 0 HB THR A 19 -5.763 -10.790 -0.962 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.972 -10.194 -3.425 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.984 -8.551 -0.277 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.984 -9.841 0.433 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.378 -8.907 -0.955 1.00 74.11 H new ATOM 284 N THR A 20 -4.732 -13.633 -2.523 1.00 61.13 N ATOM 285 CA THR A 20 -5.303 -14.583 -3.470 1.00 1.13 C ATOM 286 C THR A 20 -6.460 -13.961 -4.243 1.00 5.33 C ATOM 287 O THR A 20 -6.658 -14.251 -5.424 1.00 5.34 O ATOM 288 CB THR A 20 -5.801 -15.856 -2.758 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.396 -15.514 -1.502 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.656 -16.832 -2.533 1.00 3.31 C ATOM 0 H THR A 20 -4.534 -14.023 -1.602 1.00 61.13 H new ATOM 0 HA THR A 20 -4.508 -14.852 -4.166 1.00 1.13 H new ATOM 0 HB THR A 20 -6.546 -16.334 -3.394 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.711 -16.328 -1.057 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.031 -17.723 -2.029 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.224 -17.113 -3.493 1.00 3.31 H new ATOM 0 HG23 THR A 20 -3.892 -16.360 -1.915 1.00 3.31 H new ATOM 298 N CYS A 21 -7.222 -13.106 -3.570 1.00 64.14 N ATOM 299 CA CYS A 21 -8.361 -12.442 -4.194 1.00 5.11 C ATOM 300 C CYS A 21 -7.895 -11.411 -5.219 1.00 40.40 C ATOM 301 O CYS A 21 -7.543 -10.284 -4.868 1.00 21.12 O ATOM 302 CB CYS A 21 -9.228 -11.765 -3.131 1.00 1.52 C ATOM 303 SG CYS A 21 -10.356 -12.899 -2.259 1.00 50.33 S ATOM 0 H CYS A 21 -7.072 -12.856 -2.593 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.954 -13.198 -4.709 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.578 -11.283 -2.401 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.815 -10.978 -3.604 1.00 1.52 H new ATOM 308 N THR A 22 -7.896 -11.805 -6.488 1.00 14.00 N ATOM 309 CA THR A 22 -7.473 -10.917 -7.564 1.00 51.41 C ATOM 310 C THR A 22 -8.440 -9.750 -7.726 1.00 53.53 C ATOM 311 O THR A 22 -8.074 -8.695 -8.242 1.00 3.31 O ATOM 312 CB THR A 22 -7.364 -11.669 -8.904 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.397 -12.658 -8.996 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.003 -12.336 -9.042 1.00 14.31 C ATOM 0 H THR A 22 -8.185 -12.733 -6.796 1.00 14.00 H new ATOM 0 HA THR A 22 -6.490 -10.535 -7.290 1.00 51.41 H new ATOM 0 HB THR A 22 -7.480 -10.946 -9.711 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.322 -13.131 -9.851 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.950 -12.861 -9.996 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.221 -11.578 -9.001 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.862 -13.048 -8.228 1.00 14.31 H new ATOM 322 N ASN A 23 -9.677 -9.948 -7.282 1.00 53.41 N ATOM 323 CA ASN A 23 -10.699 -8.911 -7.378 1.00 34.21 C ATOM 324 C ASN A 23 -10.163 -7.571 -6.879 1.00 20.55 C ATOM 325 O ASN A 23 -10.013 -7.360 -5.676 1.00 5.23 O ATOM 326 CB ASN A 23 -11.937 -9.309 -6.572 1.00 61.22 C ATOM 327 CG ASN A 23 -13.202 -8.656 -7.095 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.735 -9.050 -8.133 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.688 -7.650 -6.378 1.00 73.14 N ATOM 0 H ASN A 23 -9.996 -10.816 -6.852 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.975 -8.805 -8.427 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.052 -10.393 -6.600 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.793 -9.031 -5.528 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.536 -7.171 -6.681 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.214 -7.357 -5.524 1.00 73.14 H new ATOM 336 N SER A 24 -9.876 -6.671 -7.814 1.00 54.05 N ATOM 337 CA SER A 24 -9.353 -5.353 -7.471 1.00 34.31 C ATOM 338 C SER A 24 -9.737 -4.324 -8.529 1.00 44.51 C ATOM 339 O SER A 24 -10.297 -4.666 -9.571 1.00 53.52 O ATOM 340 CB SER A 24 -7.832 -5.407 -7.321 1.00 75.00 C ATOM 341 OG SER A 24 -7.317 -4.158 -6.896 1.00 22.34 O ATOM 0 H SER A 24 -9.997 -6.830 -8.814 1.00 54.05 H new ATOM 0 HA SER A 24 -9.793 -5.051 -6.520 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.562 -6.179 -6.601 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.379 -5.686 -8.273 1.00 75.00 H new ATOM 0 HG SER A 24 -7.890 -3.791 -6.191 1.00 22.34 H new ATOM 347 N LYS A 25 -9.429 -3.060 -8.257 1.00 3.11 N ATOM 348 CA LYS A 25 -9.738 -1.980 -9.184 1.00 42.00 C ATOM 349 C LYS A 25 -8.532 -1.066 -9.376 1.00 25.42 C ATOM 350 O LYS A 25 -8.059 -0.437 -8.429 1.00 61.41 O ATOM 351 CB LYS A 25 -10.930 -1.167 -8.673 1.00 42.44 C ATOM 352 CG LYS A 25 -12.276 -1.748 -9.071 1.00 20.30 C ATOM 353 CD LYS A 25 -12.725 -1.237 -10.430 1.00 61.22 C ATOM 354 CE LYS A 25 -13.441 0.099 -10.315 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.905 -0.073 -10.101 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.965 -2.759 -7.400 1.00 3.11 H new ATOM 0 HA LYS A 25 -9.993 -2.423 -10.147 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.877 -1.104 -7.586 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.856 -0.149 -9.055 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.211 -2.836 -9.094 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -13.022 -1.489 -8.319 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -11.860 -1.132 -11.084 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -13.388 -1.967 -10.893 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -13.017 0.668 -9.487 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -13.272 0.681 -11.221 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.357 0.861 -10.028 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -15.314 -0.594 -10.903 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -15.067 -0.606 -9.223 1.00 70.51 H new ATOM 369 N CYS A 26 -8.039 -0.996 -10.608 1.00 32.25 N ATOM 370 CA CYS A 26 -6.888 -0.158 -10.925 1.00 41.13 C ATOM 371 C CYS A 26 -7.329 1.257 -11.289 1.00 2.13 C ATOM 372 O CYS A 26 -7.726 1.522 -12.423 1.00 2.40 O ATOM 373 CB CYS A 26 -6.090 -0.767 -12.079 1.00 14.14 C ATOM 374 SG CYS A 26 -4.327 -0.311 -12.087 1.00 22.13 S ATOM 0 H CYS A 26 -8.418 -1.509 -11.403 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.253 -0.106 -10.040 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.173 -1.853 -12.031 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.539 -0.455 -13.022 1.00 14.14 H new ATOM 379 N MET A 27 -7.257 2.161 -10.317 1.00 14.44 N ATOM 380 CA MET A 27 -7.647 3.550 -10.535 1.00 2.23 C ATOM 381 C MET A 27 -6.489 4.494 -10.231 1.00 31.21 C ATOM 382 O MET A 27 -5.750 4.294 -9.268 1.00 4.41 O ATOM 383 CB MET A 27 -8.854 3.905 -9.663 1.00 42.02 C ATOM 384 CG MET A 27 -8.635 3.635 -8.184 1.00 64.14 C ATOM 385 SD MET A 27 -10.057 4.097 -7.176 1.00 13.43 S ATOM 386 CE MET A 27 -10.487 2.516 -6.452 1.00 12.31 C ATOM 0 H MET A 27 -6.933 1.957 -9.372 1.00 14.44 H new ATOM 0 HA MET A 27 -7.919 3.665 -11.584 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.093 4.960 -9.800 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.718 3.335 -10.004 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.421 2.576 -8.040 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.759 4.187 -7.844 1.00 64.14 H new ATOM 0 HE1 MET A 27 -11.352 2.638 -5.800 1.00 12.31 H new ATOM 0 HE2 MET A 27 -10.726 1.806 -7.244 1.00 12.31 H new ATOM 0 HE3 MET A 27 -9.645 2.141 -5.871 1.00 12.31 H new ATOM 396 N ASN A 28 -6.338 5.524 -11.058 1.00 52.54 N ATOM 397 CA ASN A 28 -5.269 6.498 -10.877 1.00 2.02 C ATOM 398 C ASN A 28 -3.902 5.826 -10.950 1.00 30.13 C ATOM 399 O ASN A 28 -2.971 6.210 -10.243 1.00 54.41 O ATOM 400 CB ASN A 28 -5.426 7.215 -9.535 1.00 14.20 C ATOM 401 CG ASN A 28 -4.833 8.611 -9.552 1.00 24.05 C ATOM 402 OD1 ASN A 28 -4.289 9.054 -10.563 1.00 41.04 O ATOM 403 ND2 ASN A 28 -4.936 9.311 -8.429 1.00 74.35 N ATOM 0 H ASN A 28 -6.942 5.705 -11.859 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.338 7.229 -11.682 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -6.484 7.276 -9.280 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.943 6.628 -8.754 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -4.556 10.256 -8.381 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -5.395 8.904 -7.615 1.00 74.35 H new ATOM 410 N GLY A 29 -3.788 4.819 -11.811 1.00 74.33 N ATOM 411 CA GLY A 29 -2.531 4.108 -11.961 1.00 71.42 C ATOM 412 C GLY A 29 -2.092 3.430 -10.678 1.00 42.04 C ATOM 413 O GLY A 29 -0.901 3.208 -10.460 1.00 24.02 O ATOM 0 H GLY A 29 -4.544 4.483 -12.408 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.632 3.360 -12.748 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.758 4.806 -12.282 1.00 71.42 H new ATOM 417 N LYS A 30 -3.056 3.101 -9.825 1.00 63.53 N ATOM 418 CA LYS A 30 -2.765 2.443 -8.557 1.00 43.44 C ATOM 419 C LYS A 30 -3.616 1.190 -8.384 1.00 71.13 C ATOM 420 O LYS A 30 -4.767 1.144 -8.820 1.00 11.40 O ATOM 421 CB LYS A 30 -3.011 3.405 -7.392 1.00 33.24 C ATOM 422 CG LYS A 30 -2.432 4.791 -7.614 1.00 74.01 C ATOM 423 CD LYS A 30 -2.026 5.443 -6.302 1.00 25.24 C ATOM 424 CE LYS A 30 -0.580 5.130 -5.950 1.00 11.40 C ATOM 425 NZ LYS A 30 0.367 6.078 -6.601 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.047 3.280 -9.989 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.716 2.148 -8.562 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.085 3.492 -7.224 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.580 2.981 -6.485 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.565 4.723 -8.271 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.167 5.417 -8.120 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.159 6.522 -6.374 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -2.680 5.094 -5.503 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -0.452 5.174 -4.868 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -0.343 4.112 -6.258 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 1.342 5.831 -6.336 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 0.263 6.018 -7.634 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 0.158 7.047 -6.288 1.00 10.43 H new ATOM 439 N CYS A 31 -3.045 0.175 -7.746 1.00 43.43 N ATOM 440 CA CYS A 31 -3.751 -1.080 -7.515 1.00 4.11 C ATOM 441 C CYS A 31 -4.177 -1.203 -6.055 1.00 40.43 C ATOM 442 O CYS A 31 -3.341 -1.206 -5.151 1.00 21.25 O ATOM 443 CB CYS A 31 -2.867 -2.267 -7.902 1.00 55.25 C ATOM 444 SG CYS A 31 -3.570 -3.890 -7.469 1.00 65.24 S ATOM 0 H CYS A 31 -2.094 0.197 -7.379 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.645 -1.085 -8.138 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.686 -2.236 -8.976 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.899 -2.160 -7.413 1.00 55.25 H new ATOM 449 N LYS A 32 -5.482 -1.304 -5.832 1.00 74.21 N ATOM 450 CA LYS A 32 -6.022 -1.431 -4.482 1.00 53.14 C ATOM 451 C LYS A 32 -6.704 -2.782 -4.292 1.00 52.43 C ATOM 452 O LYS A 32 -7.865 -2.960 -4.662 1.00 3.45 O ATOM 453 CB LYS A 32 -7.015 -0.301 -4.201 1.00 62.41 C ATOM 454 CG LYS A 32 -7.247 -0.050 -2.721 1.00 24.11 C ATOM 455 CD LYS A 32 -8.379 -0.909 -2.181 1.00 63.34 C ATOM 456 CE LYS A 32 -9.722 -0.207 -2.312 1.00 71.20 C ATOM 457 NZ LYS A 32 -9.778 1.042 -1.503 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.187 -1.300 -6.569 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.193 -1.362 -3.778 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.650 0.616 -4.664 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.967 -0.539 -4.674 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -6.332 -0.262 -2.167 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -7.480 1.003 -2.562 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -8.408 -1.856 -2.720 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -8.191 -1.144 -1.133 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -9.907 0.031 -3.360 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -10.517 -0.882 -1.993 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -10.764 1.241 -1.240 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.207 0.924 -0.642 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -9.402 1.835 -2.062 1.00 24.04 H new ATOM 471 N CYS A 33 -5.976 -3.730 -3.713 1.00 32.12 N ATOM 472 CA CYS A 33 -6.511 -5.065 -3.472 1.00 63.03 C ATOM 473 C CYS A 33 -7.696 -5.011 -2.514 1.00 61.42 C ATOM 474 O CYS A 33 -7.609 -4.427 -1.433 1.00 15.41 O ATOM 475 CB CYS A 33 -5.423 -5.979 -2.905 1.00 75.43 C ATOM 476 SG CYS A 33 -4.474 -6.882 -4.171 1.00 63.24 S ATOM 0 H CYS A 33 -5.014 -3.599 -3.402 1.00 32.12 H new ATOM 0 HA CYS A 33 -6.855 -5.469 -4.424 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.734 -5.380 -2.309 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -5.885 -6.700 -2.230 1.00 75.43 H new ATOM 481 N TYR A 34 -8.804 -5.625 -2.916 1.00 11.34 N ATOM 482 CA TYR A 34 -10.008 -5.646 -2.094 1.00 13.21 C ATOM 483 C TYR A 34 -9.944 -6.768 -1.063 1.00 65.13 C ATOM 484 O TYR A 34 -10.423 -6.622 0.061 1.00 3.32 O ATOM 485 CB TYR A 34 -11.248 -5.815 -2.974 1.00 53.31 C ATOM 486 CG TYR A 34 -11.591 -4.584 -3.781 1.00 31.41 C ATOM 487 CD1 TYR A 34 -11.949 -4.684 -5.119 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.559 -3.321 -3.203 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.263 -3.561 -5.860 1.00 23.02 C ATOM 490 CE2 TYR A 34 -11.872 -2.192 -3.937 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.223 -2.317 -5.265 1.00 70.55 C ATOM 492 OH TYR A 34 -12.537 -1.197 -6.000 1.00 44.45 O ATOM 0 H TYR A 34 -8.893 -6.115 -3.806 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.073 -4.695 -1.565 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.089 -6.652 -3.654 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.098 -6.074 -2.343 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -11.983 -5.656 -5.588 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.285 -3.220 -2.163 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.538 -3.657 -6.900 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -11.842 -1.217 -3.473 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.461 -0.402 -5.433 1.00 44.45 H new ATOM 502 N GLY A 35 -9.348 -7.890 -1.455 1.00 60.11 N ATOM 503 CA GLY A 35 -9.231 -9.022 -0.554 1.00 31.44 C ATOM 504 C GLY A 35 -10.532 -9.786 -0.411 1.00 22.31 C ATOM 505 O GLY A 35 -11.542 -9.426 -1.017 1.00 24.14 O ATOM 0 H GLY A 35 -8.944 -8.035 -2.380 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.456 -9.695 -0.920 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -8.910 -8.670 0.427 1.00 31.44 H new ATOM 509 N CYS A 36 -10.509 -10.846 0.389 1.00 75.53 N ATOM 510 CA CYS A 36 -11.695 -11.666 0.608 1.00 65.11 C ATOM 511 C CYS A 36 -12.495 -11.157 1.803 1.00 41.33 C ATOM 512 O CYS A 36 -11.975 -11.056 2.915 1.00 10.24 O ATOM 513 CB CYS A 36 -11.297 -13.126 0.831 1.00 42.43 C ATOM 514 SG CYS A 36 -10.212 -13.807 -0.464 1.00 34.34 S ATOM 0 H CYS A 36 -9.681 -11.158 0.897 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.322 -11.599 -0.281 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.793 -13.211 1.794 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.201 -13.733 0.889 1.00 42.43 H new ATOM 519 N VAL A 37 -13.764 -10.838 1.568 1.00 53.23 N ATOM 520 CA VAL A 37 -14.637 -10.341 2.624 1.00 44.41 C ATOM 521 C VAL A 37 -15.903 -11.183 2.731 1.00 14.31 C ATOM 522 O VAL A 37 -16.701 -11.007 3.652 1.00 1.24 O ATOM 523 CB VAL A 37 -15.030 -8.872 2.382 1.00 11.13 C ATOM 524 CG1 VAL A 37 -13.839 -7.955 2.620 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.579 -8.691 0.975 1.00 35.32 C ATOM 0 H VAL A 37 -14.210 -10.915 0.654 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.077 -10.411 3.557 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.814 -8.603 3.090 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.135 -6.921 2.444 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.495 -8.064 3.649 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.032 -8.222 1.938 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -15.851 -7.647 0.822 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -14.819 -8.978 0.248 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.461 -9.319 0.845 1.00 35.32 H new