USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 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+ 136:sc= -0.0975 (180deg=-0.462) 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= -0.298 X(o=-0.3,f=-0.0031) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0165 X(o=-0.016,f=0) USER MOD Single : A 19 THR OG1 : rot 8:sc= 0.747 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0359 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 45:sc= 0.961 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= -0.0214 K(o=-0.021,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= 0.002 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -1.54 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.349 0.114 -2.977 1.00 62.10 N ATOM 9 CA ASP A 2 -0.392 0.134 -4.234 1.00 71.35 C ATOM 10 C ASP A 2 0.530 -0.159 -5.413 1.00 35.32 C ATOM 11 O ASP A 2 1.545 0.511 -5.601 1.00 65.54 O ATOM 12 CB ASP A 2 -1.073 1.490 -4.427 1.00 63.04 C ATOM 13 CG ASP A 2 -0.183 2.648 -4.020 1.00 61.13 C ATOM 14 OD1 ASP A 2 0.849 2.867 -4.689 1.00 34.22 O ATOM 15 OD2 ASP A 2 -0.519 3.335 -3.034 1.00 0.23 O1- ATOM 0 HA ASP A 2 -1.154 -0.644 -4.191 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -1.358 1.605 -5.473 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.992 1.518 -3.841 1.00 63.04 H new ATOM 20 N ILE A 3 0.168 -1.165 -6.203 1.00 65.02 N ATOM 21 CA ILE A 3 0.963 -1.546 -7.365 1.00 62.21 C ATOM 22 C ILE A 3 0.581 -0.719 -8.587 1.00 1.00 C ATOM 23 O ILE A 3 -0.594 -0.617 -8.940 1.00 25.10 O ATOM 24 CB ILE A 3 0.795 -3.041 -7.696 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.204 -3.900 -6.498 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.615 -3.407 -8.923 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.082 -4.133 -5.510 1.00 33.10 C ATOM 0 H ILE A 3 -0.669 -1.730 -6.060 1.00 65.02 H new ATOM 0 HA ILE A 3 2.006 -1.354 -7.112 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.255 -3.234 -7.915 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.566 -4.863 -6.858 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.036 -3.419 -5.984 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.486 -4.466 -9.144 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.280 -2.815 -9.775 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.668 -3.202 -8.731 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.444 -4.749 -4.687 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.265 -3.176 -5.121 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.743 -4.642 -6.009 1.00 33.10 H new ATOM 39 N LYS A 4 1.583 -0.131 -9.233 1.00 42.23 N ATOM 40 CA LYS A 4 1.354 0.685 -10.421 1.00 60.33 C ATOM 41 C LYS A 4 0.921 -0.180 -11.600 1.00 34.13 C ATOM 42 O LYS A 4 1.515 -1.225 -11.867 1.00 0.02 O ATOM 43 CB LYS A 4 2.621 1.462 -10.782 1.00 0.52 C ATOM 44 CG LYS A 4 2.463 2.348 -12.005 1.00 53.23 C ATOM 45 CD LYS A 4 3.497 3.461 -12.026 1.00 21.10 C ATOM 46 CE LYS A 4 3.250 4.431 -13.171 1.00 14.23 C ATOM 47 NZ LYS A 4 1.900 5.053 -13.089 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.561 -0.204 -8.954 1.00 42.23 H new ATOM 0 HA LYS A 4 0.554 1.391 -10.198 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.913 2.079 -9.932 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.433 0.756 -10.958 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.559 1.744 -12.907 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.462 2.780 -12.015 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.472 4.000 -11.079 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.494 3.031 -12.121 1.00 21.10 H new ATOM 0 HE2 LYS A 4 4.011 5.211 -13.156 1.00 14.23 H new ATOM 0 HE3 LYS A 4 3.351 3.905 -14.121 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 1.975 6.072 -13.283 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 1.272 4.612 -13.791 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 1.509 4.910 -12.136 1.00 54.30 H new ATOM 61 N CYS A 5 -0.116 0.262 -12.303 1.00 10.41 N ATOM 62 CA CYS A 5 -0.627 -0.469 -13.455 1.00 21.11 C ATOM 63 C CYS A 5 -1.531 0.418 -14.306 1.00 1.33 C ATOM 64 O CYS A 5 -1.691 1.607 -14.029 1.00 73.11 O ATOM 65 CB CYS A 5 -1.395 -1.710 -12.997 1.00 60.55 C ATOM 66 SG CYS A 5 -2.777 -1.354 -11.865 1.00 4.21 S ATOM 0 H CYS A 5 -0.619 1.124 -12.094 1.00 10.41 H new ATOM 0 HA CYS A 5 0.223 -0.779 -14.063 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.782 -2.229 -13.874 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.702 -2.392 -12.504 1.00 60.55 H new ATOM 71 N SER A 6 -2.123 -0.170 -15.342 1.00 42.24 N ATOM 72 CA SER A 6 -3.010 0.567 -16.234 1.00 61.44 C ATOM 73 C SER A 6 -4.355 -0.139 -16.368 1.00 32.03 C ATOM 74 O SER A 6 -5.409 0.468 -16.179 1.00 63.32 O ATOM 75 CB SER A 6 -2.365 0.724 -17.612 1.00 50.22 C ATOM 76 OG SER A 6 -1.049 1.240 -17.504 1.00 20.54 O ATOM 0 H SER A 6 -2.004 -1.154 -15.584 1.00 42.24 H new ATOM 0 HA SER A 6 -3.179 1.554 -15.804 1.00 61.44 H new ATOM 0 HB2 SER A 6 -2.340 -0.241 -18.117 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.971 1.390 -18.227 1.00 50.22 H new ATOM 0 HG SER A 6 -0.658 1.329 -18.398 1.00 20.54 H new ATOM 82 N GLY A 7 -4.312 -1.427 -16.695 1.00 64.14 N ATOM 83 CA GLY A 7 -5.533 -2.195 -16.849 1.00 33.31 C ATOM 84 C GLY A 7 -5.904 -2.953 -15.590 1.00 44.41 C ATOM 85 O GLY A 7 -5.254 -2.807 -14.553 1.00 64.33 O ATOM 0 H GLY A 7 -3.453 -1.952 -16.856 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.349 -1.524 -17.119 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.414 -2.900 -17.672 1.00 33.31 H new ATOM 89 N THR A 8 -6.953 -3.764 -15.677 1.00 13.31 N ATOM 90 CA THR A 8 -7.411 -4.545 -14.534 1.00 70.34 C ATOM 91 C THR A 8 -6.537 -5.776 -14.324 1.00 24.33 C ATOM 92 O THR A 8 -5.996 -5.985 -13.238 1.00 53.31 O ATOM 93 CB THR A 8 -8.875 -4.993 -14.712 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.600 -4.012 -15.462 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.544 -5.202 -13.361 1.00 22.01 C ATOM 0 H THR A 8 -7.502 -3.897 -16.526 1.00 13.31 H new ATOM 0 HA THR A 8 -7.339 -3.899 -13.659 1.00 70.34 H new ATOM 0 HB THR A 8 -8.879 -5.939 -15.253 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.529 -4.305 -15.572 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.576 -5.518 -13.511 1.00 22.01 H new ATOM 0 HG22 THR A 8 -9.007 -5.970 -12.804 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.528 -4.268 -12.799 1.00 22.01 H new ATOM 103 N ARG A 9 -6.403 -6.586 -15.368 1.00 63.03 N ATOM 104 CA ARG A 9 -5.594 -7.798 -15.295 1.00 35.22 C ATOM 105 C ARG A 9 -4.198 -7.488 -14.765 1.00 62.21 C ATOM 106 O ARG A 9 -3.666 -8.218 -13.929 1.00 12.24 O ATOM 107 CB ARG A 9 -5.493 -8.452 -16.675 1.00 50.11 C ATOM 108 CG ARG A 9 -4.487 -9.590 -16.737 1.00 54.31 C ATOM 109 CD ARG A 9 -4.887 -10.736 -15.822 1.00 31.23 C ATOM 110 NE ARG A 9 -4.145 -11.959 -16.119 1.00 53.25 N ATOM 111 CZ ARG A 9 -2.911 -12.193 -15.686 1.00 74.41 C ATOM 112 NH1 ARG A 9 -2.284 -11.294 -14.941 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -2.302 -13.330 -15.999 1.00 42.11 N ATOM 0 H ARG A 9 -6.843 -6.426 -16.274 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.080 -8.489 -14.607 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -6.474 -8.830 -16.961 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -5.217 -7.694 -17.408 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -4.408 -9.952 -17.762 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -3.501 -9.222 -16.452 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.713 -10.449 -14.785 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.955 -10.926 -15.925 1.00 31.23 H new ATOM 0 HE ARG A 9 -4.599 -12.672 -16.690 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -2.749 -10.419 -14.698 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -1.337 -11.477 -14.610 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -2.781 -14.024 -16.572 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -1.355 -13.509 -15.666 1.00 42.11 H new ATOM 127 N GLN A 10 -3.610 -6.401 -15.256 1.00 2.21 N ATOM 128 CA GLN A 10 -2.276 -5.996 -14.831 1.00 65.23 C ATOM 129 C GLN A 10 -2.185 -5.933 -13.311 1.00 0.55 C ATOM 130 O GLN A 10 -1.121 -6.161 -12.731 1.00 51.15 O ATOM 131 CB GLN A 10 -1.917 -4.636 -15.432 1.00 4.11 C ATOM 132 CG GLN A 10 -2.084 -4.575 -16.943 1.00 74.01 C ATOM 133 CD GLN A 10 -0.892 -3.948 -17.637 1.00 42.22 C ATOM 134 OE1 GLN A 10 -0.395 -4.470 -18.636 1.00 13.10 O ATOM 135 NE2 GLN A 10 -0.424 -2.822 -17.110 1.00 2.11 N ATOM 0 H GLN A 10 -4.037 -5.786 -15.948 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.566 -6.742 -15.189 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.542 -3.869 -14.974 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -0.884 -4.398 -15.179 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -2.235 -5.583 -17.329 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -2.981 -4.004 -17.183 1.00 74.01 H new ATOM 0 HE21 GLN A 10 -0.866 -2.424 -16.281 1.00 2.11 H new ATOM 0 HE22 GLN A 10 0.378 -2.355 -17.534 1.00 2.11 H new ATOM 144 N CYS A 11 -3.305 -5.620 -12.668 1.00 12.13 N ATOM 145 CA CYS A 11 -3.352 -5.526 -11.214 1.00 65.14 C ATOM 146 C CYS A 11 -3.543 -6.903 -10.585 1.00 41.34 C ATOM 147 O CYS A 11 -2.956 -7.209 -9.547 1.00 2.11 O ATOM 148 CB CYS A 11 -4.485 -4.594 -10.779 1.00 10.03 C ATOM 149 SG CYS A 11 -4.690 -4.465 -8.973 1.00 1.12 S ATOM 0 H CYS A 11 -4.193 -5.427 -13.132 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.401 -5.118 -10.871 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.299 -3.600 -11.185 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.419 -4.947 -11.216 1.00 10.03 H new ATOM 154 N TRP A 12 -4.366 -7.729 -11.221 1.00 72.32 N ATOM 155 CA TRP A 12 -4.632 -9.074 -10.724 1.00 3.31 C ATOM 156 C TRP A 12 -3.335 -9.847 -10.519 1.00 33.15 C ATOM 157 O TRP A 12 -3.185 -10.580 -9.544 1.00 61.15 O ATOM 158 CB TRP A 12 -5.542 -9.828 -11.696 1.00 71.44 C ATOM 159 CG TRP A 12 -6.887 -9.190 -11.867 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.369 -8.101 -11.197 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.924 -9.604 -12.764 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.644 -7.814 -11.623 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.007 -8.720 -12.586 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.043 -10.632 -13.702 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.190 -8.836 -13.309 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.218 -10.747 -14.420 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.279 -9.853 -14.221 1.00 44.03 C ATOM 0 H TRP A 12 -4.860 -7.491 -12.081 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.134 -8.985 -9.761 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.051 -9.891 -12.667 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.675 -10.849 -11.340 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.828 -7.547 -10.444 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.226 -7.050 -11.278 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.231 -11.325 -13.863 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.009 -8.148 -13.156 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.321 -11.539 -15.147 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.184 -9.969 -14.798 1.00 44.03 H new ATOM 178 N GLY A 13 -2.397 -9.678 -11.447 1.00 71.22 N ATOM 179 CA GLY A 13 -1.124 -10.367 -11.350 1.00 42.02 C ATOM 180 C GLY A 13 -0.476 -10.198 -9.990 1.00 40.21 C ATOM 181 O GLY A 13 -0.345 -11.149 -9.219 1.00 54.21 O ATOM 0 H GLY A 13 -2.497 -9.076 -12.264 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.273 -11.428 -11.549 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.450 -9.990 -12.119 1.00 42.02 H new ATOM 185 N PRO A 14 -0.057 -8.962 -9.679 1.00 4.43 N ATOM 186 CA PRO A 14 0.589 -8.644 -8.402 1.00 22.31 C ATOM 187 C PRO A 14 -0.382 -8.716 -7.228 1.00 31.34 C ATOM 188 O PRO A 14 0.023 -8.948 -6.089 1.00 32.04 O ATOM 189 CB PRO A 14 1.080 -7.208 -8.603 1.00 13.02 C ATOM 190 CG PRO A 14 0.177 -6.639 -9.640 1.00 33.44 C ATOM 191 CD PRO A 14 -0.181 -7.782 -10.550 1.00 22.03 C ATOM 0 HA PRO A 14 1.382 -9.351 -8.158 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.026 -6.638 -7.675 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.120 -7.188 -8.930 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.715 -6.207 -9.186 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.672 -5.840 -10.193 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.191 -7.679 -10.946 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.492 -7.841 -11.405 1.00 22.03 H new ATOM 199 N CYS A 15 -1.664 -8.515 -7.514 1.00 62.23 N ATOM 200 CA CYS A 15 -2.693 -8.556 -6.481 1.00 3.44 C ATOM 201 C CYS A 15 -2.841 -9.967 -5.917 1.00 30.12 C ATOM 202 O CYS A 15 -3.146 -10.147 -4.738 1.00 73.25 O ATOM 203 CB CYS A 15 -4.032 -8.080 -7.048 1.00 74.34 C ATOM 204 SG CYS A 15 -5.372 -7.997 -5.816 1.00 62.22 S ATOM 0 H CYS A 15 -2.015 -8.322 -8.452 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.389 -7.890 -5.673 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.897 -7.093 -7.490 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.333 -8.751 -7.852 1.00 74.34 H new ATOM 209 N LYS A 16 -2.620 -10.964 -6.767 1.00 64.42 N ATOM 210 CA LYS A 16 -2.726 -12.358 -6.355 1.00 3.12 C ATOM 211 C LYS A 16 -1.552 -12.754 -5.466 1.00 25.42 C ATOM 212 O LYS A 16 -1.721 -13.469 -4.478 1.00 50.24 O ATOM 213 CB LYS A 16 -2.781 -13.271 -7.582 1.00 71.40 C ATOM 214 CG LYS A 16 -3.763 -14.421 -7.442 1.00 31.03 C ATOM 215 CD LYS A 16 -3.242 -15.488 -6.493 1.00 10.24 C ATOM 216 CE LYS A 16 -1.997 -16.165 -7.047 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.738 -17.474 -6.386 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.366 -10.832 -7.746 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.647 -12.472 -5.783 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -3.053 -12.677 -8.454 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.786 -13.675 -7.769 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.718 -14.043 -7.077 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.949 -14.863 -8.421 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -3.014 -15.038 -5.527 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -4.018 -16.234 -6.321 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -2.113 -16.317 -8.120 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.136 -15.511 -6.909 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.882 -17.904 -6.791 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.602 -17.327 -5.365 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.549 -18.107 -6.540 1.00 44.01 H new ATOM 231 N LYS A 17 -0.362 -12.284 -5.822 1.00 20.43 N ATOM 232 CA LYS A 17 0.842 -12.586 -5.056 1.00 52.42 C ATOM 233 C LYS A 17 0.691 -12.134 -3.607 1.00 3.52 C ATOM 234 O LYS A 17 1.204 -12.776 -2.690 1.00 41.22 O ATOM 235 CB LYS A 17 2.059 -11.908 -5.689 1.00 61.20 C ATOM 236 CG LYS A 17 3.365 -12.638 -5.431 1.00 31.15 C ATOM 237 CD LYS A 17 3.449 -13.930 -6.226 1.00 5.45 C ATOM 238 CE LYS A 17 4.623 -14.785 -5.776 1.00 32.53 C ATOM 239 NZ LYS A 17 4.327 -15.515 -4.512 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.205 -11.692 -6.637 1.00 20.43 H new ATOM 0 HA LYS A 17 0.989 -13.666 -5.069 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.902 -11.830 -6.765 1.00 61.20 H new ATOM 0 HB3 LYS A 17 2.139 -10.891 -5.304 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.202 -11.992 -5.696 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.456 -12.858 -4.367 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.522 -14.492 -6.109 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.550 -13.700 -7.287 1.00 5.45 H new ATOM 0 HE2 LYS A 17 4.871 -15.501 -6.559 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.499 -14.152 -5.633 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 5.152 -16.086 -4.239 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 4.115 -14.831 -3.758 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 3.507 -16.138 -4.655 1.00 63.43 H new ATOM 253 N GLN A 18 -0.015 -11.025 -3.408 1.00 3.42 N ATOM 254 CA GLN A 18 -0.232 -10.488 -2.070 1.00 74.11 C ATOM 255 C GLN A 18 -1.514 -11.047 -1.461 1.00 31.40 C ATOM 256 O GLN A 18 -1.537 -11.459 -0.301 1.00 41.21 O ATOM 257 CB GLN A 18 -0.299 -8.961 -2.115 1.00 50.14 C ATOM 258 CG GLN A 18 1.064 -8.290 -2.035 1.00 1.24 C ATOM 259 CD GLN A 18 0.979 -6.851 -1.566 1.00 33.51 C ATOM 260 OE1 GLN A 18 1.702 -6.439 -0.658 1.00 40.45 O ATOM 261 NE2 GLN A 18 0.094 -6.078 -2.183 1.00 65.50 N ATOM 0 H GLN A 18 -0.446 -10.482 -4.156 1.00 3.42 H new ATOM 0 HA GLN A 18 0.608 -10.789 -1.444 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.792 -8.654 -3.037 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.918 -8.608 -1.290 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.703 -8.853 -1.354 1.00 1.24 H new ATOM 0 HG3 GLN A 18 1.538 -8.321 -3.016 1.00 1.24 H new ATOM 0 HE21 GLN A 18 -0.485 -6.461 -2.930 1.00 65.50 H new ATOM 0 HE22 GLN A 18 -0.008 -5.101 -1.910 1.00 65.50 H new ATOM 270 N THR A 19 -2.584 -11.058 -2.252 1.00 31.11 N ATOM 271 CA THR A 19 -3.870 -11.563 -1.791 1.00 55.23 C ATOM 272 C THR A 19 -4.537 -12.424 -2.858 1.00 11.43 C ATOM 273 O THR A 19 -4.796 -11.963 -3.969 1.00 51.24 O ATOM 274 CB THR A 19 -4.821 -10.414 -1.407 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.273 -9.737 -2.585 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.128 -9.425 -0.482 1.00 74.11 C ATOM 0 H THR A 19 -2.584 -10.722 -3.215 1.00 31.11 H new ATOM 0 HA THR A 19 -3.672 -12.171 -0.908 1.00 55.23 H new ATOM 0 HB THR A 19 -5.677 -10.840 -0.883 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.986 -10.235 -3.379 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.819 -8.622 -0.224 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.811 -9.937 0.427 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.256 -9.006 -0.985 1.00 74.11 H new ATOM 284 N THR A 20 -4.813 -13.678 -2.513 1.00 61.13 N ATOM 285 CA THR A 20 -5.450 -14.604 -3.441 1.00 1.13 C ATOM 286 C THR A 20 -6.607 -13.936 -4.176 1.00 5.33 C ATOM 287 O THR A 20 -6.853 -14.214 -5.349 1.00 5.34 O ATOM 288 CB THR A 20 -5.973 -15.857 -2.715 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.695 -15.477 -1.539 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.824 -16.780 -2.334 1.00 3.31 C ATOM 0 H THR A 20 -4.605 -14.076 -1.597 1.00 61.13 H new ATOM 0 HA THR A 20 -4.689 -14.903 -4.162 1.00 1.13 H new ATOM 0 HB THR A 20 -6.639 -16.391 -3.393 1.00 61.25 H new ATOM 0 HG1 THR A 20 -7.026 -16.280 -1.084 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.217 -17.658 -1.822 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.294 -17.091 -3.234 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.137 -16.252 -1.672 1.00 3.31 H new ATOM 298 N CYS A 21 -7.316 -13.056 -3.477 1.00 64.14 N ATOM 299 CA CYS A 21 -8.448 -12.348 -4.063 1.00 5.11 C ATOM 300 C CYS A 21 -7.978 -11.338 -5.106 1.00 40.40 C ATOM 301 O CYS A 21 -7.634 -10.202 -4.776 1.00 21.12 O ATOM 302 CB CYS A 21 -9.250 -11.635 -2.972 1.00 1.52 C ATOM 303 SG CYS A 21 -10.253 -12.751 -1.938 1.00 50.33 S ATOM 0 H CYS A 21 -7.127 -12.816 -2.504 1.00 64.14 H new ATOM 0 HA CYS A 21 -9.087 -13.081 -4.555 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.562 -11.084 -2.331 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.907 -10.901 -3.439 1.00 1.52 H new ATOM 308 N THR A 22 -7.966 -11.759 -6.367 1.00 14.00 N ATOM 309 CA THR A 22 -7.538 -10.893 -7.458 1.00 51.41 C ATOM 310 C THR A 22 -8.508 -9.734 -7.653 1.00 53.53 C ATOM 311 O THR A 22 -8.141 -8.688 -8.186 1.00 3.31 O ATOM 312 CB THR A 22 -7.415 -11.674 -8.780 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.437 -12.675 -8.853 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.047 -12.329 -8.896 1.00 14.31 C ATOM 0 H THR A 22 -8.248 -12.695 -6.658 1.00 14.00 H new ATOM 0 HA THR A 22 -6.559 -10.501 -7.184 1.00 51.41 H new ATOM 0 HB THR A 22 -7.535 -10.972 -9.605 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.354 -13.166 -9.697 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.984 -12.875 -9.837 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.273 -11.562 -8.868 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.903 -13.020 -8.066 1.00 14.31 H new ATOM 322 N ASN A 23 -9.749 -9.927 -7.217 1.00 53.41 N ATOM 323 CA ASN A 23 -10.773 -8.897 -7.345 1.00 34.21 C ATOM 324 C ASN A 23 -10.251 -7.548 -6.860 1.00 20.55 C ATOM 325 O ASN A 23 -10.125 -7.315 -5.657 1.00 5.23 O ATOM 326 CB ASN A 23 -12.021 -9.288 -6.550 1.00 61.22 C ATOM 327 CG ASN A 23 -13.278 -8.635 -7.092 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.769 -8.997 -8.162 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.807 -7.666 -6.353 1.00 73.14 N ATOM 0 H ASN A 23 -10.069 -10.787 -6.772 1.00 53.41 H new ATOM 0 HA ASN A 23 -11.034 -8.808 -8.400 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.139 -10.371 -6.573 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.888 -9.004 -5.506 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.653 -7.190 -6.666 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.367 -7.398 -5.473 1.00 73.14 H new ATOM 336 N SER A 24 -9.948 -6.663 -7.804 1.00 54.05 N ATOM 337 CA SER A 24 -9.436 -5.338 -7.473 1.00 34.31 C ATOM 338 C SER A 24 -9.829 -4.322 -8.542 1.00 44.51 C ATOM 339 O SER A 24 -10.431 -4.672 -9.558 1.00 53.52 O ATOM 340 CB SER A 24 -7.914 -5.378 -7.327 1.00 75.00 C ATOM 341 OG SER A 24 -7.414 -4.139 -6.855 1.00 22.34 O ATOM 0 H SER A 24 -10.048 -6.839 -8.804 1.00 54.05 H new ATOM 0 HA SER A 24 -9.877 -5.031 -6.524 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.633 -6.174 -6.637 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.459 -5.614 -8.289 1.00 75.00 H new ATOM 0 HG SER A 24 -7.975 -3.819 -6.118 1.00 22.34 H new ATOM 347 N LYS A 25 -9.484 -3.060 -8.305 1.00 3.11 N ATOM 348 CA LYS A 25 -9.798 -1.992 -9.246 1.00 42.00 C ATOM 349 C LYS A 25 -8.603 -1.061 -9.431 1.00 25.42 C ATOM 350 O LYS A 25 -8.153 -0.416 -8.483 1.00 61.41 O ATOM 351 CB LYS A 25 -11.009 -1.193 -8.757 1.00 42.44 C ATOM 352 CG LYS A 25 -12.339 -1.755 -9.231 1.00 20.30 C ATOM 353 CD LYS A 25 -13.422 -0.689 -9.241 1.00 61.22 C ATOM 354 CE LYS A 25 -14.514 -1.014 -10.248 1.00 34.25 C ATOM 355 NZ LYS A 25 -15.498 -1.990 -9.703 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.987 -2.753 -7.469 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.035 -2.447 -10.208 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -11.002 -1.168 -7.667 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.916 -0.162 -9.100 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.224 -2.168 -10.233 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -12.641 -2.576 -8.581 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -13.858 -0.602 -8.246 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -12.980 0.278 -9.481 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -15.031 -0.097 -10.532 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -14.064 -1.420 -11.154 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -16.226 -2.186 -10.419 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -15.009 -2.874 -9.456 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -15.947 -1.593 -8.853 1.00 70.51 H new ATOM 369 N CYS A 26 -8.095 -0.994 -10.657 1.00 32.25 N ATOM 370 CA CYS A 26 -6.954 -0.142 -10.966 1.00 41.13 C ATOM 371 C CYS A 26 -7.407 1.280 -11.284 1.00 2.13 C ATOM 372 O CYS A 26 -7.903 1.555 -12.377 1.00 2.40 O ATOM 373 CB CYS A 26 -6.168 -0.715 -12.148 1.00 14.14 C ATOM 374 SG CYS A 26 -4.404 -0.263 -12.157 1.00 22.13 S ATOM 0 H CYS A 26 -8.456 -1.520 -11.453 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.308 -0.111 -10.089 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.254 -1.802 -12.135 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.625 -0.370 -13.076 1.00 14.14 H new ATOM 379 N MET A 27 -7.232 2.180 -10.322 1.00 14.44 N ATOM 380 CA MET A 27 -7.622 3.574 -10.499 1.00 2.23 C ATOM 381 C MET A 27 -6.432 4.503 -10.280 1.00 31.21 C ATOM 382 O MET A 27 -5.624 4.289 -9.379 1.00 4.41 O ATOM 383 CB MET A 27 -8.752 3.937 -9.534 1.00 42.02 C ATOM 384 CG MET A 27 -8.504 3.475 -8.108 1.00 64.14 C ATOM 385 SD MET A 27 -9.375 4.481 -6.890 1.00 13.43 S ATOM 386 CE MET A 27 -8.600 3.924 -5.374 1.00 12.31 C ATOM 0 H MET A 27 -6.823 1.969 -9.412 1.00 14.44 H new ATOM 0 HA MET A 27 -7.975 3.699 -11.523 1.00 2.23 H new ATOM 0 HB2 MET A 27 -8.889 5.018 -9.538 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.682 3.496 -9.894 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.818 2.436 -8.007 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.434 3.506 -7.901 1.00 64.14 H new ATOM 0 HE1 MET A 27 -9.033 4.456 -4.527 1.00 12.31 H new ATOM 0 HE2 MET A 27 -8.765 2.853 -5.253 1.00 12.31 H new ATOM 0 HE3 MET A 27 -7.529 4.123 -5.418 1.00 12.31 H new ATOM 396 N ASN A 28 -6.332 5.535 -11.113 1.00 52.54 N ATOM 397 CA ASN A 28 -5.241 6.496 -11.010 1.00 2.02 C ATOM 398 C ASN A 28 -3.888 5.792 -11.069 1.00 30.13 C ATOM 399 O ASN A 28 -2.932 6.206 -10.414 1.00 54.41 O ATOM 400 CB ASN A 28 -5.357 7.295 -9.709 1.00 14.20 C ATOM 401 CG ASN A 28 -6.501 8.289 -9.743 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.591 7.984 -10.225 1.00 41.04 O ATOM 403 ND2 ASN A 28 -6.256 9.489 -9.228 1.00 74.35 N ATOM 0 H ASN A 28 -6.993 5.726 -11.866 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.312 7.180 -11.856 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.501 6.608 -8.875 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.423 7.826 -9.527 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -6.987 10.200 -9.222 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -5.337 9.699 -8.839 1.00 74.35 H new ATOM 410 N GLY A 29 -3.817 4.724 -11.857 1.00 74.33 N ATOM 411 CA GLY A 29 -2.578 3.980 -11.988 1.00 71.42 C ATOM 412 C GLY A 29 -2.155 3.326 -10.687 1.00 42.04 C ATOM 413 O GLY A 29 -0.969 3.081 -10.463 1.00 24.02 O ATOM 0 H GLY A 29 -4.595 4.361 -12.407 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.697 3.214 -12.754 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.789 4.651 -12.327 1.00 71.42 H new ATOM 417 N LYS A 30 -3.126 3.045 -9.825 1.00 63.53 N ATOM 418 CA LYS A 30 -2.850 2.416 -8.539 1.00 43.44 C ATOM 419 C LYS A 30 -3.670 1.141 -8.369 1.00 71.13 C ATOM 420 O LYS A 30 -4.822 1.071 -8.797 1.00 11.40 O ATOM 421 CB LYS A 30 -3.155 3.388 -7.397 1.00 33.24 C ATOM 422 CG LYS A 30 -2.645 4.797 -7.645 1.00 74.01 C ATOM 423 CD LYS A 30 -2.587 5.603 -6.358 1.00 25.24 C ATOM 424 CE LYS A 30 -1.519 5.072 -5.415 1.00 11.40 C ATOM 425 NZ LYS A 30 -1.076 6.106 -4.439 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.112 3.243 -9.994 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.793 2.153 -8.511 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.233 3.423 -7.239 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.711 3.006 -6.478 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.652 4.752 -8.092 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.295 5.300 -8.361 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.381 6.648 -6.591 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -3.558 5.572 -5.864 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -1.907 4.207 -4.877 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -0.662 4.728 -5.994 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -0.685 5.641 -3.595 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -0.345 6.704 -4.875 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -1.888 6.696 -4.165 1.00 10.43 H new ATOM 439 N CYS A 31 -3.068 0.136 -7.741 1.00 43.43 N ATOM 440 CA CYS A 31 -3.743 -1.136 -7.512 1.00 4.11 C ATOM 441 C CYS A 31 -4.154 -1.279 -6.051 1.00 40.43 C ATOM 442 O CYS A 31 -3.308 -1.394 -5.164 1.00 21.25 O ATOM 443 CB CYS A 31 -2.833 -2.299 -7.914 1.00 55.25 C ATOM 444 SG CYS A 31 -3.493 -3.941 -7.485 1.00 65.24 S ATOM 0 H CYS A 31 -2.114 0.178 -7.382 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.643 -1.157 -8.127 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.662 -2.258 -8.990 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.864 -2.171 -7.432 1.00 55.25 H new ATOM 449 N LYS A 32 -5.461 -1.273 -5.805 1.00 74.21 N ATOM 450 CA LYS A 32 -5.986 -1.403 -4.452 1.00 53.14 C ATOM 451 C LYS A 32 -6.719 -2.730 -4.278 1.00 52.43 C ATOM 452 O LYS A 32 -7.890 -2.854 -4.636 1.00 3.45 O ATOM 453 CB LYS A 32 -6.930 -0.241 -4.135 1.00 62.41 C ATOM 454 CG LYS A 32 -7.711 -0.425 -2.845 1.00 24.11 C ATOM 455 CD LYS A 32 -6.787 -0.660 -1.662 1.00 63.34 C ATOM 456 CE LYS A 32 -7.365 -0.080 -0.380 1.00 71.20 C ATOM 457 NZ LYS A 32 -8.580 -0.817 0.063 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.176 -1.179 -6.527 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.145 -1.379 -3.759 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.350 0.680 -4.070 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.632 -0.119 -4.960 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.323 0.458 -2.660 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.393 -1.269 -2.949 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -6.620 -1.730 -1.536 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -5.816 -0.207 -1.862 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -6.612 -0.116 0.407 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -7.614 0.970 -0.536 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -8.944 -0.392 0.939 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.309 -0.762 -0.677 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -8.338 -1.813 0.237 1.00 24.04 H new ATOM 471 N CYS A 33 -6.023 -3.717 -3.725 1.00 32.12 N ATOM 472 CA CYS A 33 -6.607 -5.033 -3.504 1.00 63.03 C ATOM 473 C CYS A 33 -7.791 -4.949 -2.543 1.00 61.42 C ATOM 474 O CYS A 33 -7.673 -4.408 -1.444 1.00 15.41 O ATOM 475 CB CYS A 33 -5.554 -5.995 -2.949 1.00 75.43 C ATOM 476 SG CYS A 33 -4.590 -6.861 -4.229 1.00 63.24 S ATOM 0 H CYS A 33 -5.053 -3.630 -3.422 1.00 32.12 H new ATOM 0 HA CYS A 33 -6.965 -5.409 -4.462 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.870 -5.438 -2.309 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.049 -6.735 -2.319 1.00 75.43 H new ATOM 481 N TYR A 34 -8.929 -5.487 -2.967 1.00 11.34 N ATOM 482 CA TYR A 34 -10.134 -5.470 -2.147 1.00 13.21 C ATOM 483 C TYR A 34 -10.039 -6.493 -1.018 1.00 65.13 C ATOM 484 O TYR A 34 -10.531 -6.262 0.086 1.00 3.32 O ATOM 485 CB TYR A 34 -11.366 -5.757 -3.007 1.00 53.31 C ATOM 486 CG TYR A 34 -11.766 -4.601 -3.896 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.108 -4.808 -5.227 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.801 -3.302 -3.406 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.474 -3.756 -6.044 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.167 -2.243 -4.214 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.502 -2.475 -5.533 1.00 70.55 C ATOM 492 OH TYR A 34 -12.866 -1.423 -6.341 1.00 44.45 O ATOM 0 H TYR A 34 -9.042 -5.940 -3.874 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.229 -4.477 -1.707 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.170 -6.631 -3.628 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.203 -6.010 -2.356 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.087 -5.810 -5.630 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.537 -3.117 -2.375 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.737 -3.935 -7.076 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.191 -1.239 -3.816 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.835 -0.589 -5.827 1.00 44.45 H new ATOM 502 N GLY A 35 -9.402 -7.624 -1.305 1.00 60.11 N ATOM 503 CA GLY A 35 -9.252 -8.665 -0.306 1.00 31.44 C ATOM 504 C GLY A 35 -10.503 -9.508 -0.155 1.00 22.31 C ATOM 505 O GLY A 35 -11.527 -9.232 -0.782 1.00 24.14 O ATOM 0 H GLY A 35 -8.987 -7.838 -2.212 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.415 -9.308 -0.578 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.006 -8.211 0.654 1.00 31.44 H new ATOM 509 N CYS A 36 -10.422 -10.541 0.677 1.00 75.53 N ATOM 510 CA CYS A 36 -11.555 -11.429 0.907 1.00 65.11 C ATOM 511 C CYS A 36 -12.403 -10.938 2.078 1.00 41.33 C ATOM 512 O CYS A 36 -11.912 -10.796 3.197 1.00 10.24 O ATOM 513 CB CYS A 36 -11.066 -12.853 1.179 1.00 42.43 C ATOM 514 SG CYS A 36 -9.984 -13.529 -0.121 1.00 34.34 S ATOM 0 H CYS A 36 -9.583 -10.784 1.203 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.173 -11.429 0.009 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.529 -12.866 2.127 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -11.931 -13.507 1.294 1.00 42.43 H new ATOM 519 N VAL A 37 -13.678 -10.679 1.809 1.00 53.23 N ATOM 520 CA VAL A 37 -14.595 -10.205 2.839 1.00 44.41 C ATOM 521 C VAL A 37 -15.811 -11.119 2.956 1.00 14.31 C ATOM 522 O VAL A 37 -16.037 -11.979 2.105 1.00 1.24 O ATOM 523 CB VAL A 37 -15.072 -8.771 2.549 1.00 11.13 C ATOM 524 CG1 VAL A 37 -13.910 -7.792 2.640 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.737 -8.696 1.182 1.00 35.32 C ATOM 0 H VAL A 37 -14.100 -10.789 0.887 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.045 -10.214 3.780 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.810 -8.494 3.302 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -14.267 -6.783 2.432 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.483 -7.826 3.642 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -13.147 -8.064 1.911 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -16.068 -7.675 0.994 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.024 -8.994 0.414 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.596 -9.366 1.158 1.00 35.32 H new