USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 341 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= 0.141 (180deg=0.0779) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 18 THR OG1 : rot -95:sc= 1.21 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.080 -1.790 8.372 1.00 0.00 N ATOM 2 CA ALA A 1 5.552 -0.865 7.303 1.00 0.00 C ATOM 3 C ALA A 1 4.346 -0.274 6.569 1.00 0.00 C ATOM 4 O ALA A 1 3.989 -0.708 5.493 1.00 0.00 O ATOM 5 CB ALA A 1 6.425 -1.636 6.311 1.00 0.00 C ATOM 0 H1 ALA A 1 5.900 -2.191 8.871 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.487 -1.267 9.047 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.524 -2.558 7.946 1.00 0.00 H new ATOM 0 HA ALA A 1 6.134 -0.060 7.751 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.771 -0.960 5.529 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.284 -2.057 6.833 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.843 -2.441 5.863 1.00 0.00 H new ATOM 13 N ALA A 2 3.716 0.714 7.144 1.00 0.00 N ATOM 14 CA ALA A 2 2.535 1.331 6.479 1.00 0.00 C ATOM 15 C ALA A 2 2.867 1.620 5.014 1.00 0.00 C ATOM 16 O ALA A 2 4.011 1.580 4.608 1.00 0.00 O ATOM 17 CB ALA A 2 2.175 2.639 7.189 1.00 0.00 C ATOM 0 H ALA A 2 3.968 1.120 8.045 1.00 0.00 H new ATOM 0 HA ALA A 2 1.690 0.645 6.531 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.311 3.091 6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.938 2.433 8.233 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.020 3.325 7.138 1.00 0.00 H new ATOM 23 N CYS A 3 1.875 1.912 4.218 1.00 0.00 N ATOM 24 CA CYS A 3 2.135 2.203 2.780 1.00 0.00 C ATOM 25 C CYS A 3 1.083 3.185 2.260 1.00 0.00 C ATOM 26 O CYS A 3 0.017 3.324 2.825 1.00 0.00 O ATOM 27 CB CYS A 3 2.061 0.905 1.975 1.00 0.00 C ATOM 28 SG CYS A 3 2.113 1.287 0.204 1.00 0.00 S ATOM 0 H CYS A 3 0.896 1.962 4.501 1.00 0.00 H new ATOM 0 HA CYS A 3 3.127 2.641 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.892 0.252 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.144 0.368 2.215 1.00 0.00 H new ATOM 33 N LYS A 4 1.376 3.870 1.188 1.00 0.00 N ATOM 34 CA LYS A 4 0.392 4.842 0.633 1.00 0.00 C ATOM 35 C LYS A 4 -0.058 4.379 -0.753 1.00 0.00 C ATOM 36 O LYS A 4 0.747 4.150 -1.633 1.00 0.00 O ATOM 37 CB LYS A 4 1.045 6.221 0.524 1.00 0.00 C ATOM 38 CG LYS A 4 0.269 7.225 1.378 1.00 0.00 C ATOM 39 CD LYS A 4 1.176 8.404 1.734 1.00 0.00 C ATOM 40 CE LYS A 4 1.667 9.076 0.450 1.00 0.00 C ATOM 41 NZ LYS A 4 2.709 10.087 0.785 1.00 0.00 N ATOM 0 H LYS A 4 2.254 3.798 0.673 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.473 4.900 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.082 6.171 0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.059 6.547 -0.516 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.608 7.578 0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.091 6.743 2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.633 9.122 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.025 8.058 2.324 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.076 8.329 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.833 9.554 -0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.860 10.714 -0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.396 10.651 1.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.599 9.603 1.019 1.00 0.00 H new ATOM 55 N CYS A 5 -1.340 4.238 -0.956 1.00 0.00 N ATOM 56 CA CYS A 5 -1.839 3.790 -2.286 1.00 0.00 C ATOM 57 C CYS A 5 -1.260 4.692 -3.378 1.00 0.00 C ATOM 58 O CYS A 5 -0.933 5.837 -3.141 1.00 0.00 O ATOM 59 CB CYS A 5 -3.367 3.873 -2.311 1.00 0.00 C ATOM 60 SG CYS A 5 -4.063 2.201 -2.409 1.00 0.00 S ATOM 0 H CYS A 5 -2.063 4.414 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.528 2.760 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.729 4.377 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.696 4.466 -3.165 1.00 0.00 H new ATOM 65 N ASP A 6 -1.133 4.184 -4.573 1.00 0.00 N ATOM 66 CA ASP A 6 -0.574 5.012 -5.679 1.00 0.00 C ATOM 67 C ASP A 6 -1.534 6.163 -5.988 1.00 0.00 C ATOM 68 O ASP A 6 -1.122 7.246 -6.356 1.00 0.00 O ATOM 69 CB ASP A 6 -0.400 4.145 -6.927 1.00 0.00 C ATOM 70 CG ASP A 6 -0.051 5.035 -8.123 1.00 0.00 C ATOM 71 OD1 ASP A 6 -0.917 5.777 -8.557 1.00 0.00 O ATOM 72 OD2 ASP A 6 1.076 4.959 -8.583 1.00 0.00 O ATOM 0 H ASP A 6 -1.392 3.232 -4.831 1.00 0.00 H new ATOM 0 HA ASP A 6 0.393 5.415 -5.379 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.388 3.410 -6.765 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.317 3.590 -7.128 1.00 0.00 H new ATOM 77 N ASP A 7 -2.811 5.940 -5.840 1.00 0.00 N ATOM 78 CA ASP A 7 -3.795 7.021 -6.126 1.00 0.00 C ATOM 79 C ASP A 7 -3.605 8.162 -5.123 1.00 0.00 C ATOM 80 O ASP A 7 -4.015 9.281 -5.357 1.00 0.00 O ATOM 81 CB ASP A 7 -5.215 6.465 -6.001 1.00 0.00 C ATOM 82 CG ASP A 7 -6.085 7.026 -7.127 1.00 0.00 C ATOM 83 OD1 ASP A 7 -5.619 7.914 -7.822 1.00 0.00 O ATOM 84 OD2 ASP A 7 -7.202 6.560 -7.275 1.00 0.00 O ATOM 0 H ASP A 7 -3.215 5.055 -5.533 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.639 7.396 -7.138 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.196 5.376 -6.050 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.638 6.733 -5.033 1.00 0.00 H new ATOM 89 N GLU A 8 -2.985 7.887 -4.008 1.00 0.00 N ATOM 90 CA GLU A 8 -2.769 8.955 -2.992 1.00 0.00 C ATOM 91 C GLU A 8 -1.276 9.070 -2.682 1.00 0.00 C ATOM 92 O GLU A 8 -0.875 9.736 -1.748 1.00 0.00 O ATOM 93 CB GLU A 8 -3.531 8.605 -1.713 1.00 0.00 C ATOM 94 CG GLU A 8 -3.521 7.088 -1.511 1.00 0.00 C ATOM 95 CD GLU A 8 -4.429 6.723 -0.336 1.00 0.00 C ATOM 96 OE1 GLU A 8 -4.520 7.516 0.586 1.00 0.00 O ATOM 97 OE2 GLU A 8 -5.020 5.655 -0.379 1.00 0.00 O ATOM 0 H GLU A 8 -2.619 6.969 -3.757 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.133 9.906 -3.382 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.072 9.099 -0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.557 8.967 -1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.863 6.588 -2.417 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.505 6.743 -1.320 1.00 0.00 H new ATOM 104 N GLY A 9 -0.448 8.425 -3.457 1.00 0.00 N ATOM 105 CA GLY A 9 1.019 8.498 -3.206 1.00 0.00 C ATOM 106 C GLY A 9 1.423 9.953 -2.952 1.00 0.00 C ATOM 107 O GLY A 9 1.659 10.341 -1.825 1.00 0.00 O ATOM 0 H GLY A 9 -0.724 7.850 -4.253 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.283 7.881 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.565 8.102 -4.062 1.00 0.00 H new ATOM 111 N PRO A 10 1.492 10.714 -4.014 1.00 0.00 N ATOM 112 CA PRO A 10 1.869 12.151 -3.948 1.00 0.00 C ATOM 113 C PRO A 10 0.664 13.010 -3.548 1.00 0.00 C ATOM 114 O PRO A 10 0.432 14.066 -4.102 1.00 0.00 O ATOM 115 CB PRO A 10 2.294 12.438 -5.384 1.00 0.00 C ATOM 116 CG PRO A 10 1.604 11.405 -6.278 1.00 0.00 C ATOM 117 CD PRO A 10 1.201 10.218 -5.390 1.00 0.00 C ATOM 0 HA PRO A 10 2.642 12.372 -3.212 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.009 13.449 -5.674 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.377 12.371 -5.485 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.727 11.839 -6.758 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.274 11.078 -7.073 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.149 9.962 -5.512 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.777 9.323 -5.627 1.00 0.00 H new ATOM 125 N ASP A 11 -0.103 12.565 -2.590 1.00 0.00 N ATOM 126 CA ASP A 11 -1.290 13.356 -2.159 1.00 0.00 C ATOM 127 C ASP A 11 -0.830 14.547 -1.314 1.00 0.00 C ATOM 128 O ASP A 11 -0.154 14.387 -0.317 1.00 0.00 O ATOM 129 CB ASP A 11 -2.219 12.470 -1.327 1.00 0.00 C ATOM 130 CG ASP A 11 -3.421 12.052 -2.176 1.00 0.00 C ATOM 131 OD1 ASP A 11 -3.312 12.105 -3.390 1.00 0.00 O ATOM 132 OD2 ASP A 11 -4.431 11.686 -1.598 1.00 0.00 O ATOM 0 H ASP A 11 0.041 11.689 -2.088 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.824 13.718 -3.038 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.682 11.588 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.556 13.009 -0.441 1.00 0.00 H new ATOM 137 N ILE A 12 -1.190 15.738 -1.706 1.00 0.00 N ATOM 138 CA ILE A 12 -0.772 16.936 -0.925 1.00 0.00 C ATOM 139 C ILE A 12 -1.902 17.348 0.021 1.00 0.00 C ATOM 140 O ILE A 12 -1.722 18.170 0.897 1.00 0.00 O ATOM 141 CB ILE A 12 -0.464 18.088 -1.883 1.00 0.00 C ATOM 142 CG1 ILE A 12 0.222 19.221 -1.115 1.00 0.00 C ATOM 143 CG2 ILE A 12 -1.766 18.606 -2.496 1.00 0.00 C ATOM 144 CD1 ILE A 12 0.578 20.351 -2.081 1.00 0.00 C ATOM 0 H ILE A 12 -1.755 15.933 -2.532 1.00 0.00 H new ATOM 0 HA ILE A 12 0.119 16.698 -0.345 1.00 0.00 H new ATOM 0 HB ILE A 12 0.195 17.733 -2.675 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.437 19.593 -0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.122 18.850 -0.626 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.546 19.427 -3.178 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.256 17.801 -3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.426 18.960 -1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.066 21.157 -1.534 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.253 19.974 -2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.331 20.729 -2.550 1.00 0.00 H new ATOM 156 N ARG A 13 -3.066 16.784 -0.149 1.00 0.00 N ATOM 157 CA ARG A 13 -4.206 17.144 0.740 1.00 0.00 C ATOM 158 C ARG A 13 -4.217 16.215 1.956 1.00 0.00 C ATOM 159 O ARG A 13 -4.080 16.650 3.082 1.00 0.00 O ATOM 160 CB ARG A 13 -5.520 16.994 -0.029 1.00 0.00 C ATOM 161 CG ARG A 13 -6.029 18.375 -0.445 1.00 0.00 C ATOM 162 CD ARG A 13 -6.385 18.361 -1.933 1.00 0.00 C ATOM 163 NE ARG A 13 -6.465 19.760 -2.438 1.00 0.00 N ATOM 164 CZ ARG A 13 -7.555 20.184 -3.017 1.00 0.00 C ATOM 165 NH1 ARG A 13 -8.717 19.953 -2.469 1.00 0.00 N ATOM 166 NH2 ARG A 13 -7.483 20.839 -4.143 1.00 0.00 N ATOM 0 H ARG A 13 -3.277 16.089 -0.865 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.096 18.176 1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.369 16.370 -0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.262 16.493 0.593 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.904 18.645 0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.267 19.129 -0.250 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.634 17.804 -2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.337 17.853 -2.085 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.668 20.387 -2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.773 19.441 -1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.569 20.284 -2.921 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.575 21.020 -4.571 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.335 21.170 -4.596 1.00 0.00 H new ATOM 180 N THR A 14 -4.379 14.939 1.738 1.00 0.00 N ATOM 181 CA THR A 14 -4.399 13.984 2.882 1.00 0.00 C ATOM 182 C THR A 14 -3.841 12.634 2.429 1.00 0.00 C ATOM 183 O THR A 14 -3.776 12.342 1.252 1.00 0.00 O ATOM 184 CB THR A 14 -5.837 13.804 3.372 1.00 0.00 C ATOM 185 OG1 THR A 14 -5.880 12.760 4.335 1.00 0.00 O ATOM 186 CG2 THR A 14 -6.741 13.450 2.190 1.00 0.00 C ATOM 0 H THR A 14 -4.498 14.516 0.817 1.00 0.00 H new ATOM 0 HA THR A 14 -3.786 14.376 3.693 1.00 0.00 H new ATOM 0 HB THR A 14 -6.185 14.732 3.826 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.800 12.644 4.651 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.765 13.322 2.541 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.707 14.252 1.453 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.396 12.523 1.733 1.00 0.00 H new ATOM 194 N ALA A 15 -3.438 11.807 3.354 1.00 0.00 N ATOM 195 CA ALA A 15 -2.886 10.476 2.976 1.00 0.00 C ATOM 196 C ALA A 15 -2.746 9.605 4.229 1.00 0.00 C ATOM 197 O ALA A 15 -1.729 9.638 4.894 1.00 0.00 O ATOM 198 CB ALA A 15 -1.512 10.659 2.327 1.00 0.00 C ATOM 0 H ALA A 15 -3.467 11.996 4.356 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.560 9.991 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.108 9.685 2.050 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.610 11.278 1.435 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.838 11.144 3.033 1.00 0.00 H new ATOM 204 N PRO A 16 -3.779 8.852 4.512 1.00 0.00 N ATOM 205 CA PRO A 16 -3.814 7.946 5.692 1.00 0.00 C ATOM 206 C PRO A 16 -3.118 6.621 5.390 1.00 0.00 C ATOM 207 O PRO A 16 -3.329 5.631 6.061 1.00 0.00 O ATOM 208 CB PRO A 16 -5.309 7.738 5.890 1.00 0.00 C ATOM 209 CG PRO A 16 -5.989 8.004 4.544 1.00 0.00 C ATOM 210 CD PRO A 16 -5.019 8.831 3.686 1.00 0.00 C ATOM 0 HA PRO A 16 -3.303 8.348 6.567 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.514 6.723 6.230 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.693 8.414 6.654 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.234 7.065 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.926 8.542 4.689 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.848 8.371 2.713 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.399 9.836 3.502 1.00 0.00 H new ATOM 218 N LEU A 17 -2.290 6.593 4.389 1.00 0.00 N ATOM 219 CA LEU A 17 -1.585 5.334 4.048 1.00 0.00 C ATOM 220 C LEU A 17 -2.570 4.166 4.090 1.00 0.00 C ATOM 221 O LEU A 17 -2.525 3.333 4.974 1.00 0.00 O ATOM 222 CB LEU A 17 -0.457 5.090 5.052 1.00 0.00 C ATOM 223 CG LEU A 17 0.796 5.849 4.608 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.522 7.353 4.649 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.953 5.517 5.552 1.00 0.00 C ATOM 0 H LEU A 17 -2.071 7.390 3.791 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.165 5.416 3.045 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.762 5.420 6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.243 4.024 5.122 1.00 0.00 H new ATOM 0 HG LEU A 17 1.059 5.555 3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.414 7.894 4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.304 7.591 3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.260 7.648 5.665 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.846 6.057 5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.690 5.812 6.568 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.149 4.445 5.525 1.00 0.00 H new ATOM 237 N THR A 18 -3.463 4.095 3.140 1.00 0.00 N ATOM 238 CA THR A 18 -4.450 2.979 3.127 1.00 0.00 C ATOM 239 C THR A 18 -3.784 1.710 2.590 1.00 0.00 C ATOM 240 O THR A 18 -4.415 0.684 2.438 1.00 0.00 O ATOM 241 CB THR A 18 -5.632 3.355 2.229 1.00 0.00 C ATOM 242 OG1 THR A 18 -5.189 3.445 0.882 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.205 4.701 2.672 1.00 0.00 C ATOM 0 H THR A 18 -3.551 4.762 2.373 1.00 0.00 H new ATOM 0 HA THR A 18 -4.806 2.798 4.141 1.00 0.00 H new ATOM 0 HB THR A 18 -6.406 2.592 2.307 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.973 4.377 0.670 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.046 4.967 2.032 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.544 4.630 3.705 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.434 5.468 2.595 1.00 0.00 H new ATOM 251 N GLY A 19 -2.512 1.771 2.300 1.00 0.00 N ATOM 252 CA GLY A 19 -1.810 0.567 1.773 1.00 0.00 C ATOM 253 C GLY A 19 -1.050 -0.119 2.909 1.00 0.00 C ATOM 254 O GLY A 19 -0.779 0.472 3.935 1.00 0.00 O ATOM 0 H GLY A 19 -1.930 2.602 2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.530 -0.124 1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.119 0.854 0.980 1.00 0.00 H new ATOM 258 N THR A 20 -0.702 -1.366 2.736 1.00 0.00 N ATOM 259 CA THR A 20 0.040 -2.089 3.806 1.00 0.00 C ATOM 260 C THR A 20 1.012 -3.085 3.170 1.00 0.00 C ATOM 261 O THR A 20 0.648 -3.854 2.303 1.00 0.00 O ATOM 262 CB THR A 20 -0.951 -2.841 4.696 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.175 -2.120 4.754 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.372 -2.981 6.105 1.00 0.00 C ATOM 0 H THR A 20 -0.900 -1.914 1.899 1.00 0.00 H new ATOM 0 HA THR A 20 0.597 -1.372 4.409 1.00 0.00 H new ATOM 0 HB THR A 20 -1.132 -3.832 4.281 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.812 -2.601 5.323 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.080 -3.517 6.738 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.566 -3.535 6.060 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.189 -1.991 6.523 1.00 0.00 H new ATOM 272 N VAL A 21 2.247 -3.076 3.592 1.00 0.00 N ATOM 273 CA VAL A 21 3.240 -4.023 3.011 1.00 0.00 C ATOM 274 C VAL A 21 2.972 -5.432 3.543 1.00 0.00 C ATOM 275 O VAL A 21 2.906 -5.654 4.736 1.00 0.00 O ATOM 276 CB VAL A 21 4.652 -3.587 3.408 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.667 -4.599 2.876 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.946 -2.210 2.812 1.00 0.00 C ATOM 0 H VAL A 21 2.611 -2.454 4.314 1.00 0.00 H new ATOM 0 HA VAL A 21 3.152 -4.022 1.925 1.00 0.00 H new ATOM 0 HB VAL A 21 4.725 -3.537 4.494 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.673 -4.288 3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.458 -5.581 3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.595 -4.650 1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.952 -1.899 3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.873 -2.261 1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.223 -1.488 3.191 1.00 0.00 H new ATOM 288 N ASP A 22 2.818 -6.387 2.667 1.00 0.00 N ATOM 289 CA ASP A 22 2.555 -7.781 3.122 1.00 0.00 C ATOM 290 C ASP A 22 3.840 -8.604 3.015 1.00 0.00 C ATOM 291 O ASP A 22 4.199 -9.076 1.954 1.00 0.00 O ATOM 292 CB ASP A 22 1.472 -8.409 2.243 1.00 0.00 C ATOM 293 CG ASP A 22 0.224 -8.681 3.086 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.028 -7.978 4.063 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.515 -9.588 2.739 1.00 0.00 O ATOM 0 H ASP A 22 2.863 -6.262 1.656 1.00 0.00 H new ATOM 0 HA ASP A 22 2.218 -7.767 4.159 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.227 -7.742 1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.838 -9.338 1.805 1.00 0.00 H new ATOM 300 N LEU A 23 4.536 -8.780 4.104 1.00 0.00 N ATOM 301 CA LEU A 23 5.798 -9.572 4.063 1.00 0.00 C ATOM 302 C LEU A 23 5.573 -10.846 3.246 1.00 0.00 C ATOM 303 O LEU A 23 4.765 -11.684 3.596 1.00 0.00 O ATOM 304 CB LEU A 23 6.213 -9.944 5.487 1.00 0.00 C ATOM 305 CG LEU A 23 7.338 -9.017 5.951 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.564 -9.215 5.056 1.00 0.00 C ATOM 307 CD2 LEU A 23 6.869 -7.564 5.858 1.00 0.00 C ATOM 0 H LEU A 23 4.286 -8.410 5.021 1.00 0.00 H new ATOM 0 HA LEU A 23 6.586 -8.978 3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.359 -9.861 6.159 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.546 -10.982 5.521 1.00 0.00 H new ATOM 0 HG LEU A 23 7.600 -9.250 6.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.366 -8.555 5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.897 -10.251 5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.303 -8.981 4.024 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.669 -6.902 6.188 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.608 -7.331 4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.995 -7.422 6.494 1.00 0.00 H new ATOM 319 N GLY A 24 6.281 -11.000 2.161 1.00 0.00 N ATOM 320 CA GLY A 24 6.107 -12.220 1.325 1.00 0.00 C ATOM 321 C GLY A 24 5.562 -11.825 -0.049 1.00 0.00 C ATOM 322 O GLY A 24 6.304 -11.473 -0.945 1.00 0.00 O ATOM 0 H GLY A 24 6.972 -10.333 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.060 -12.737 1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.423 -12.914 1.814 1.00 0.00 H new ATOM 326 N SER A 25 4.270 -11.880 -0.223 1.00 0.00 N ATOM 327 CA SER A 25 3.679 -11.507 -1.539 1.00 0.00 C ATOM 328 C SER A 25 2.192 -11.190 -1.359 1.00 0.00 C ATOM 329 O SER A 25 1.519 -11.772 -0.533 1.00 0.00 O ATOM 330 CB SER A 25 3.837 -12.672 -2.517 1.00 0.00 C ATOM 331 OG SER A 25 3.797 -12.174 -3.848 1.00 0.00 O ATOM 0 H SER A 25 3.598 -12.167 0.489 1.00 0.00 H new ATOM 0 HA SER A 25 4.193 -10.630 -1.933 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.780 -13.188 -2.337 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.041 -13.401 -2.365 1.00 0.00 H new ATOM 0 HG SER A 25 3.900 -12.917 -4.479 1.00 0.00 H new ATOM 337 N CYS A 26 1.675 -10.272 -2.128 1.00 0.00 N ATOM 338 CA CYS A 26 0.233 -9.919 -2.001 1.00 0.00 C ATOM 339 C CYS A 26 -0.598 -11.200 -1.901 1.00 0.00 C ATOM 340 O CYS A 26 -0.452 -12.110 -2.692 1.00 0.00 O ATOM 341 CB CYS A 26 -0.208 -9.121 -3.230 1.00 0.00 C ATOM 342 SG CYS A 26 0.189 -7.370 -2.986 1.00 0.00 S ATOM 0 H CYS A 26 2.189 -9.751 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 26 0.084 -9.317 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.294 -9.498 -4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.279 -9.243 -3.391 1.00 0.00 H new ATOM 347 N ASN A 27 -1.469 -11.279 -0.932 1.00 0.00 N ATOM 348 CA ASN A 27 -2.308 -12.501 -0.782 1.00 0.00 C ATOM 349 C ASN A 27 -3.768 -12.158 -1.086 1.00 0.00 C ATOM 350 O ASN A 27 -4.151 -11.006 -1.123 1.00 0.00 O ATOM 351 CB ASN A 27 -2.195 -13.025 0.652 1.00 0.00 C ATOM 352 CG ASN A 27 -2.175 -14.555 0.636 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.156 -15.190 0.966 1.00 0.00 O ATOM 354 ND2 ASN A 27 -1.089 -15.176 0.266 1.00 0.00 N ATOM 0 H ASN A 27 -1.636 -10.550 -0.238 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.962 -13.266 -1.477 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.287 -12.644 1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.035 -12.668 1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.064 -16.196 0.254 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.265 -14.642 -0.011 1.00 0.00 H new ATOM 361 N ALA A 28 -4.587 -13.150 -1.305 1.00 0.00 N ATOM 362 CA ALA A 28 -6.020 -12.881 -1.607 1.00 0.00 C ATOM 363 C ALA A 28 -6.603 -11.959 -0.534 1.00 0.00 C ATOM 364 O ALA A 28 -6.064 -11.831 0.547 1.00 0.00 O ATOM 365 CB ALA A 28 -6.795 -14.200 -1.622 1.00 0.00 C ATOM 0 H ALA A 28 -4.325 -14.136 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.102 -12.401 -2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.844 -14.003 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.380 -14.857 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.714 -14.681 -0.647 1.00 0.00 H new ATOM 371 N GLY A 29 -7.701 -11.317 -0.823 1.00 0.00 N ATOM 372 CA GLY A 29 -8.317 -10.403 0.180 1.00 0.00 C ATOM 373 C GLY A 29 -7.550 -9.080 0.210 1.00 0.00 C ATOM 374 O GLY A 29 -7.783 -8.236 1.051 1.00 0.00 O ATOM 0 H GLY A 29 -8.199 -11.386 -1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.362 -10.223 -0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.301 -10.866 1.167 1.00 0.00 H new ATOM 378 N TRP A 30 -6.637 -8.892 -0.704 1.00 0.00 N ATOM 379 CA TRP A 30 -5.857 -7.622 -0.726 1.00 0.00 C ATOM 380 C TRP A 30 -5.959 -6.984 -2.113 1.00 0.00 C ATOM 381 O TRP A 30 -6.332 -7.626 -3.076 1.00 0.00 O ATOM 382 CB TRP A 30 -4.390 -7.918 -0.408 1.00 0.00 C ATOM 383 CG TRP A 30 -4.234 -8.138 1.063 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.435 -9.317 1.697 1.00 0.00 C ATOM 385 CD2 TRP A 30 -3.849 -7.180 2.091 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.198 -9.142 3.049 1.00 0.00 N ATOM 387 CE2 TRP A 30 -3.835 -7.842 3.341 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.516 -5.814 2.060 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -3.499 -7.173 4.518 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.178 -5.137 3.243 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.170 -5.815 4.470 1.00 0.00 C ATOM 0 H TRP A 30 -6.398 -9.562 -1.435 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.259 -6.936 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.059 -8.800 -0.956 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.762 -7.088 -0.731 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.732 -10.242 1.225 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.281 -9.883 3.745 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.520 -5.282 1.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.493 -7.701 5.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.923 -4.088 3.207 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.910 -5.289 5.377 1.00 0.00 H new ATOM 402 N GLU A 31 -5.633 -5.725 -2.223 1.00 0.00 N ATOM 403 CA GLU A 31 -5.712 -5.049 -3.548 1.00 0.00 C ATOM 404 C GLU A 31 -4.383 -4.350 -3.844 1.00 0.00 C ATOM 405 O GLU A 31 -4.174 -3.211 -3.477 1.00 0.00 O ATOM 406 CB GLU A 31 -6.838 -4.013 -3.526 1.00 0.00 C ATOM 407 CG GLU A 31 -7.964 -4.462 -4.459 1.00 0.00 C ATOM 408 CD GLU A 31 -9.285 -3.845 -3.998 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.239 -2.846 -3.299 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.323 -4.381 -4.354 1.00 0.00 O ATOM 0 H GLU A 31 -5.316 -5.136 -1.453 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.914 -5.790 -4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.218 -3.895 -2.511 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.458 -3.041 -3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.746 -4.157 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.039 -5.549 -4.459 1.00 0.00 H new ATOM 417 N LYS A 32 -3.483 -5.024 -4.507 1.00 0.00 N ATOM 418 CA LYS A 32 -2.170 -4.398 -4.827 1.00 0.00 C ATOM 419 C LYS A 32 -2.393 -2.967 -5.321 1.00 0.00 C ATOM 420 O LYS A 32 -3.088 -2.736 -6.290 1.00 0.00 O ATOM 421 CB LYS A 32 -1.469 -5.211 -5.918 1.00 0.00 C ATOM 422 CG LYS A 32 -0.127 -4.558 -6.259 1.00 0.00 C ATOM 423 CD LYS A 32 0.527 -5.313 -7.418 1.00 0.00 C ATOM 424 CE LYS A 32 0.093 -4.688 -8.745 1.00 0.00 C ATOM 425 NZ LYS A 32 0.143 -5.720 -9.820 1.00 0.00 N ATOM 0 H LYS A 32 -3.601 -5.981 -4.840 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.549 -4.380 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.311 -6.235 -5.579 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.097 -5.263 -6.808 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.277 -3.513 -6.530 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.528 -4.570 -5.387 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.612 -5.275 -7.324 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.241 -6.364 -7.388 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.917 -4.287 -8.657 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.747 -3.853 -8.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.152 -5.296 -10.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.114 -6.082 -9.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.498 -6.503 -9.580 1.00 0.00 H new ATOM 439 N CYS A 33 -1.809 -2.004 -4.661 1.00 0.00 N ATOM 440 CA CYS A 33 -1.988 -0.590 -5.094 1.00 0.00 C ATOM 441 C CYS A 33 -0.736 -0.121 -5.837 1.00 0.00 C ATOM 442 O CYS A 33 -0.765 0.842 -6.577 1.00 0.00 O ATOM 443 CB CYS A 33 -2.215 0.295 -3.866 1.00 0.00 C ATOM 444 SG CYS A 33 -3.506 1.510 -4.229 1.00 0.00 S ATOM 0 H CYS A 33 -1.216 -2.136 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.851 -0.520 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.506 -0.317 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.289 0.802 -3.594 1.00 0.00 H new ATOM 449 N ALA A 34 0.366 -0.793 -5.645 1.00 0.00 N ATOM 450 CA ALA A 34 1.619 -0.386 -6.340 1.00 0.00 C ATOM 451 C ALA A 34 2.194 -1.583 -7.100 1.00 0.00 C ATOM 452 O ALA A 34 2.149 -2.705 -6.636 1.00 0.00 O ATOM 453 CB ALA A 34 2.639 0.102 -5.309 1.00 0.00 C ATOM 0 H ALA A 34 0.452 -1.607 -5.036 1.00 0.00 H new ATOM 0 HA ALA A 34 1.399 0.418 -7.042 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.556 0.400 -5.817 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.230 0.956 -4.768 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.858 -0.701 -4.606 1.00 0.00 H new ATOM 459 N SER A 35 2.735 -1.354 -8.265 1.00 0.00 N ATOM 460 CA SER A 35 3.313 -2.479 -9.053 1.00 0.00 C ATOM 461 C SER A 35 4.243 -3.302 -8.159 1.00 0.00 C ATOM 462 O SER A 35 4.121 -4.507 -8.063 1.00 0.00 O ATOM 463 CB SER A 35 4.104 -1.920 -10.234 1.00 0.00 C ATOM 464 OG SER A 35 3.237 -1.154 -11.060 1.00 0.00 O ATOM 0 H SER A 35 2.802 -0.436 -8.705 1.00 0.00 H new ATOM 0 HA SER A 35 2.509 -3.115 -9.423 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.925 -1.300 -9.875 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.547 -2.734 -10.808 1.00 0.00 H new ATOM 0 HG SER A 35 3.742 -0.792 -11.818 1.00 0.00 H new ATOM 470 N TYR A 36 5.172 -2.661 -7.504 1.00 0.00 N ATOM 471 CA TYR A 36 6.109 -3.407 -6.617 1.00 0.00 C ATOM 472 C TYR A 36 6.599 -2.483 -5.502 1.00 0.00 C ATOM 473 O TYR A 36 7.518 -1.709 -5.683 1.00 0.00 O ATOM 474 CB TYR A 36 7.304 -3.899 -7.436 1.00 0.00 C ATOM 475 CG TYR A 36 7.857 -5.159 -6.815 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.999 -5.250 -5.425 1.00 0.00 C ATOM 477 CD2 TYR A 36 8.228 -6.235 -7.629 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.513 -6.418 -4.850 1.00 0.00 C ATOM 479 CE2 TYR A 36 8.741 -7.404 -7.053 1.00 0.00 C ATOM 480 CZ TYR A 36 8.884 -7.496 -5.663 1.00 0.00 C ATOM 481 OH TYR A 36 9.389 -8.647 -5.097 1.00 0.00 O ATOM 0 H TYR A 36 5.323 -1.653 -7.545 1.00 0.00 H new ATOM 0 HA TYR A 36 5.593 -4.262 -6.179 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.999 -4.092 -8.464 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.075 -3.130 -7.471 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.712 -4.420 -4.797 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.119 -6.164 -8.701 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.624 -6.488 -3.778 1.00 0.00 H new ATOM 0 HE2 TYR A 36 9.026 -8.235 -7.681 1.00 0.00 H new ATOM 0 HH TYR A 36 9.594 -9.296 -5.802 1.00 0.00 H new ATOM 491 N TYR A 37 5.995 -2.558 -4.347 1.00 0.00 N ATOM 492 CA TYR A 37 6.429 -1.684 -3.221 1.00 0.00 C ATOM 493 C TYR A 37 7.957 -1.668 -3.147 1.00 0.00 C ATOM 494 O TYR A 37 8.610 -0.862 -3.780 1.00 0.00 O ATOM 495 CB TYR A 37 5.858 -2.226 -1.908 1.00 0.00 C ATOM 496 CG TYR A 37 6.512 -1.521 -0.744 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.401 -0.131 -0.614 1.00 0.00 C ATOM 498 CD2 TYR A 37 7.229 -2.258 0.206 1.00 0.00 C ATOM 499 CE1 TYR A 37 7.008 0.521 0.466 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.836 -1.605 1.286 1.00 0.00 C ATOM 501 CZ TYR A 37 7.726 -0.215 1.416 1.00 0.00 C ATOM 502 OH TYR A 37 8.324 0.428 2.480 1.00 0.00 O ATOM 0 H TYR A 37 5.220 -3.187 -4.135 1.00 0.00 H new ATOM 0 HA TYR A 37 6.064 -0.670 -3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.779 -2.075 -1.879 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.031 -3.300 -1.840 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.847 0.438 -1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.314 -3.330 0.106 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.922 1.593 0.566 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.389 -2.174 2.019 1.00 0.00 H new ATOM 0 HH TYR A 37 8.781 -0.230 3.045 1.00 0.00 H new ATOM 512 N THR A 38 8.533 -2.552 -2.379 1.00 0.00 N ATOM 513 CA THR A 38 10.018 -2.586 -2.267 1.00 0.00 C ATOM 514 C THR A 38 10.552 -3.843 -2.955 1.00 0.00 C ATOM 515 O THR A 38 9.800 -4.680 -3.412 1.00 0.00 O ATOM 516 CB THR A 38 10.418 -2.604 -0.789 1.00 0.00 C ATOM 517 OG1 THR A 38 11.834 -2.602 -0.684 1.00 0.00 O ATOM 518 CG2 THR A 38 9.856 -3.859 -0.122 1.00 0.00 C ATOM 0 H THR A 38 8.039 -3.252 -1.825 1.00 0.00 H new ATOM 0 HA THR A 38 10.439 -1.702 -2.747 1.00 0.00 H new ATOM 0 HB THR A 38 10.016 -1.721 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.092 -2.612 0.261 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.141 -3.871 0.930 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.769 -3.858 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.256 -4.744 -0.616 1.00 0.00 H new ATOM 526 N ILE A 39 11.848 -3.984 -3.032 1.00 0.00 N ATOM 527 CA ILE A 39 12.428 -5.188 -3.691 1.00 0.00 C ATOM 528 C ILE A 39 12.250 -6.405 -2.780 1.00 0.00 C ATOM 529 O ILE A 39 12.505 -7.527 -3.171 1.00 0.00 O ATOM 530 CB ILE A 39 13.918 -4.959 -3.949 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.088 -3.929 -5.069 1.00 0.00 C ATOM 532 CG2 ILE A 39 14.573 -6.277 -4.367 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.573 -3.774 -5.400 1.00 0.00 C ATOM 0 H ILE A 39 12.529 -3.318 -2.667 1.00 0.00 H new ATOM 0 HA ILE A 39 11.917 -5.365 -4.638 1.00 0.00 H new ATOM 0 HB ILE A 39 14.392 -4.591 -3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 39 13.538 -4.246 -5.955 1.00 0.00 H new ATOM 0 HG13 ILE A 39 13.671 -2.970 -4.762 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.635 -6.113 -4.551 1.00 0.00 H new ATOM 0 HG22 ILE A 39 14.451 -7.012 -3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 39 14.100 -6.646 -5.277 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.693 -3.041 -6.197 1.00 0.00 H new ATOM 0 HD12 ILE A 39 16.110 -3.437 -4.513 1.00 0.00 H new ATOM 0 HD13 ILE A 39 15.975 -4.733 -5.726 1.00 0.00 H new ATOM 545 N ILE A 40 11.812 -6.194 -1.568 1.00 0.00 N ATOM 546 CA ILE A 40 11.618 -7.339 -0.637 1.00 0.00 C ATOM 547 C ILE A 40 10.239 -7.222 0.028 1.00 0.00 C ATOM 548 O ILE A 40 10.064 -7.538 1.187 1.00 0.00 O ATOM 549 CB ILE A 40 12.742 -7.328 0.415 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.029 -8.762 0.876 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.348 -6.468 1.623 1.00 0.00 C ATOM 552 CD1 ILE A 40 11.840 -9.303 1.670 1.00 0.00 C ATOM 0 H ILE A 40 11.581 -5.278 -1.184 1.00 0.00 H new ATOM 0 HA ILE A 40 11.660 -8.283 -1.180 1.00 0.00 H new ATOM 0 HB ILE A 40 13.637 -6.901 -0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.220 -9.399 0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.928 -8.782 1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.157 -6.475 2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.163 -5.445 1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.444 -6.873 2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 40 12.052 -10.322 1.994 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.669 -8.673 2.543 1.00 0.00 H new ATOM 0 HD13 ILE A 40 10.950 -9.300 1.040 1.00 0.00 H new ATOM 564 N ALA A 41 9.258 -6.767 -0.702 1.00 0.00 N ATOM 565 CA ALA A 41 7.895 -6.628 -0.117 1.00 0.00 C ATOM 566 C ALA A 41 6.977 -5.927 -1.119 1.00 0.00 C ATOM 567 O ALA A 41 7.428 -5.220 -1.999 1.00 0.00 O ATOM 568 CB ALA A 41 7.974 -5.801 1.169 1.00 0.00 C ATOM 0 H ALA A 41 9.342 -6.485 -1.679 1.00 0.00 H new ATOM 0 HA ALA A 41 7.495 -7.616 0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.977 -5.699 1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.627 -6.302 1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.374 -4.813 0.942 1.00 0.00 H new ATOM 574 N ASP A 42 5.692 -6.116 -0.995 1.00 0.00 N ATOM 575 CA ASP A 42 4.747 -5.460 -1.941 1.00 0.00 C ATOM 576 C ASP A 42 3.736 -4.623 -1.155 1.00 0.00 C ATOM 577 O ASP A 42 3.439 -4.905 -0.011 1.00 0.00 O ATOM 578 CB ASP A 42 4.007 -6.530 -2.747 1.00 0.00 C ATOM 579 CG ASP A 42 3.932 -6.103 -4.214 1.00 0.00 C ATOM 580 OD1 ASP A 42 4.888 -6.349 -4.932 1.00 0.00 O ATOM 581 OD2 ASP A 42 2.919 -5.539 -4.596 1.00 0.00 O ATOM 0 H ASP A 42 5.256 -6.697 -0.279 1.00 0.00 H new ATOM 0 HA ASP A 42 5.303 -4.814 -2.620 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.523 -7.486 -2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.003 -6.672 -2.347 1.00 0.00 H new ATOM 586 N CYS A 43 3.204 -3.596 -1.759 1.00 0.00 N ATOM 587 CA CYS A 43 2.213 -2.743 -1.044 1.00 0.00 C ATOM 588 C CYS A 43 0.798 -3.141 -1.470 1.00 0.00 C ATOM 589 O CYS A 43 0.341 -2.794 -2.541 1.00 0.00 O ATOM 590 CB CYS A 43 2.456 -1.274 -1.396 1.00 0.00 C ATOM 591 SG CYS A 43 1.141 -0.255 -0.680 1.00 0.00 S ATOM 0 H CYS A 43 3.412 -3.311 -2.716 1.00 0.00 H new ATOM 0 HA CYS A 43 2.323 -2.882 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.426 -0.954 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.480 -1.148 -2.478 1.00 0.00 H new ATOM 596 N CYS A 44 0.101 -3.867 -0.639 1.00 0.00 N ATOM 597 CA CYS A 44 -1.283 -4.286 -0.996 1.00 0.00 C ATOM 598 C CYS A 44 -2.276 -3.649 -0.022 1.00 0.00 C ATOM 599 O CYS A 44 -2.085 -3.672 1.178 1.00 0.00 O ATOM 600 CB CYS A 44 -1.392 -5.809 -0.912 1.00 0.00 C ATOM 601 SG CYS A 44 -1.591 -6.494 -2.578 1.00 0.00 S ATOM 0 H CYS A 44 0.431 -4.188 0.271 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.511 -3.961 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.500 -6.223 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.241 -6.090 -0.288 1.00 0.00 H new ATOM 606 N ARG A 45 -3.337 -3.081 -0.527 1.00 0.00 N ATOM 607 CA ARG A 45 -4.340 -2.444 0.372 1.00 0.00 C ATOM 608 C ARG A 45 -5.414 -3.468 0.746 1.00 0.00 C ATOM 609 O ARG A 45 -6.210 -3.875 -0.077 1.00 0.00 O ATOM 610 CB ARG A 45 -4.992 -1.261 -0.349 1.00 0.00 C ATOM 611 CG ARG A 45 -6.110 -0.686 0.522 1.00 0.00 C ATOM 612 CD ARG A 45 -7.386 -0.543 -0.310 1.00 0.00 C ATOM 613 NE ARG A 45 -7.093 0.254 -1.534 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.045 0.932 -2.114 1.00 0.00 C ATOM 615 NH1 ARG A 45 -8.385 2.105 -1.654 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.658 0.437 -3.154 1.00 0.00 N ATOM 0 H ARG A 45 -3.552 -3.031 -1.523 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.845 -2.091 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.247 -0.493 -0.557 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.394 -1.584 -1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.292 -1.339 1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.812 0.284 0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.765 -1.527 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.163 -0.055 0.278 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.148 0.270 -1.919 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.906 2.492 -0.841 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.129 2.635 -2.108 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.393 -0.480 -3.514 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.402 0.967 -3.607 1.00 0.00 H new ATOM 630 N LYS A 46 -5.441 -3.888 1.981 1.00 0.00 N ATOM 631 CA LYS A 46 -6.463 -4.887 2.406 1.00 0.00 C ATOM 632 C LYS A 46 -7.855 -4.392 2.009 1.00 0.00 C ATOM 633 O LYS A 46 -8.521 -3.710 2.762 1.00 0.00 O ATOM 634 CB LYS A 46 -6.400 -5.065 3.924 1.00 0.00 C ATOM 635 CG LYS A 46 -7.599 -5.893 4.392 1.00 0.00 C ATOM 636 CD LYS A 46 -7.114 -7.029 5.295 1.00 0.00 C ATOM 637 CE LYS A 46 -6.450 -6.441 6.542 1.00 0.00 C ATOM 638 NZ LYS A 46 -5.753 -7.525 7.292 1.00 0.00 N ATOM 0 H LYS A 46 -4.800 -3.583 2.714 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.264 -5.841 1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.471 -5.561 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -6.403 -4.092 4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.303 -5.260 4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.131 -6.300 3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.953 -7.664 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.407 -7.659 4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.739 -5.666 6.257 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.199 -5.968 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.302 -7.126 8.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.443 -8.250 7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.028 -7.957 6.684 1.00 0.00 H new ATOM 652 N LYS A 47 -8.300 -4.730 0.829 1.00 0.00 N ATOM 653 CA LYS A 47 -9.649 -4.279 0.385 1.00 0.00 C ATOM 654 C LYS A 47 -9.752 -2.759 0.528 1.00 0.00 C ATOM 655 O LYS A 47 -8.885 -2.119 1.090 1.00 0.00 O ATOM 656 CB LYS A 47 -10.720 -4.946 1.250 1.00 0.00 C ATOM 657 CG LYS A 47 -10.374 -6.424 1.442 1.00 0.00 C ATOM 658 CD LYS A 47 -11.518 -7.290 0.912 1.00 0.00 C ATOM 659 CE LYS A 47 -12.000 -8.233 2.015 1.00 0.00 C ATOM 660 NZ LYS A 47 -13.434 -7.957 2.314 1.00 0.00 N ATOM 0 H LYS A 47 -7.788 -5.298 0.154 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.799 -4.557 -0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.783 -4.448 2.217 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.697 -4.849 0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.449 -6.663 0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.204 -6.634 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.340 -6.658 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.183 -7.865 0.049 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.876 -9.270 1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -11.398 -8.097 2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -13.762 -8.598 3.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -13.539 -6.972 2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.003 -8.108 1.456 1.00 0.00 H new ATOM 674 N LYS A 48 -10.805 -2.176 0.024 1.00 0.00 N ATOM 675 CA LYS A 48 -10.961 -0.698 0.133 1.00 0.00 C ATOM 676 C LYS A 48 -11.352 -0.331 1.565 1.00 0.00 C ATOM 677 O LYS A 48 -10.547 0.174 2.322 1.00 0.00 O ATOM 678 CB LYS A 48 -12.054 -0.229 -0.831 1.00 0.00 C ATOM 679 CG LYS A 48 -12.309 1.265 -0.627 1.00 0.00 C ATOM 680 CD LYS A 48 -13.673 1.636 -1.211 1.00 0.00 C ATOM 681 CE LYS A 48 -13.728 1.224 -2.683 1.00 0.00 C ATOM 682 NZ LYS A 48 -15.127 1.345 -3.181 1.00 0.00 N ATOM 0 H LYS A 48 -11.563 -2.659 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 48 -10.019 -0.213 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.752 -0.420 -1.861 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.971 -0.792 -0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.278 1.508 0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.524 1.848 -1.110 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.466 1.138 -0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.841 2.709 -1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -13.065 1.856 -3.274 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.377 0.198 -2.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.165 1.065 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.749 0.724 -2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -15.446 2.330 -3.085 1.00 0.00 H new