USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 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 Set 1.1: A 8 SER OG : rot 170:sc= 0.218 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.1 K(o=1.3,f=-6.2!) USER MOD Single : A 1 ARG N :NH3+ -173:sc= 1.61 (180deg=1.51) USER MOD Single : A 3 THR OG1 : rot -64:sc= 1.1 USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0605) USER MOD Single : A 10 SER OG : rot 180:sc= 0.318 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.0607 (180deg=-0.414) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= 0.487 (180deg=0.351) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0615 USER MOD Single : A 25 ASN : amide:sc= -0.128 K(o=-0.13,f=-3.8!) USER MOD Single : A 30 ASN : amide:sc=-0.00432 K(o=-0.0043,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.376 4.600 -1.425 1.00 0.00 N ATOM 2 CA ARG A 1 -7.654 4.329 -2.826 1.00 0.00 C ATOM 3 C ARG A 1 -6.747 3.211 -3.342 1.00 0.00 C ATOM 4 O ARG A 1 -5.620 3.055 -2.872 1.00 0.00 O ATOM 5 CB ARG A 1 -7.444 5.581 -3.680 1.00 0.00 C ATOM 6 CG ARG A 1 -8.600 6.568 -3.502 1.00 0.00 C ATOM 7 CD ARG A 1 -9.783 6.194 -4.397 1.00 0.00 C ATOM 8 NE ARG A 1 -9.420 6.386 -5.820 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.167 5.963 -6.849 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.373 5.423 -6.624 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.709 6.083 -8.102 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.076 5.275 -1.056 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.430 3.714 -0.883 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.423 5.005 -1.332 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.696 4.019 -2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.506 6.061 -3.403 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.360 5.299 -4.730 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.917 6.578 -2.459 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.262 7.576 -3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.068 5.157 -4.222 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.648 6.809 -4.147 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.547 6.870 -6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.722 5.334 -5.670 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.942 5.101 -7.407 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.792 6.496 -8.272 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.277 5.761 -8.886 1.00 0.00 H new ATOM 27 N PRO A 2 -7.284 2.442 -4.326 1.00 0.00 N ATOM 28 CA PRO A 2 -6.549 1.321 -4.886 1.00 0.00 C ATOM 29 C PRO A 2 -5.441 1.805 -5.823 1.00 0.00 C ATOM 30 O PRO A 2 -5.521 2.905 -6.369 1.00 0.00 O ATOM 31 CB PRO A 2 -7.597 0.477 -5.592 1.00 0.00 C ATOM 32 CG PRO A 2 -8.796 1.387 -5.799 1.00 0.00 C ATOM 33 CD PRO A 2 -8.602 2.619 -4.928 1.00 0.00 C ATOM 0 HA PRO A 2 -6.031 0.736 -4.126 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.221 0.104 -6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.866 -0.393 -4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.883 1.671 -6.848 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.718 0.871 -5.531 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.648 3.533 -5.519 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.379 2.692 -4.167 1.00 0.00 H new ATOM 41 N THR A 3 -4.432 0.961 -5.981 1.00 0.00 N ATOM 42 CA THR A 3 -3.387 1.219 -6.957 1.00 0.00 C ATOM 43 C THR A 3 -3.168 -0.009 -7.842 1.00 0.00 C ATOM 44 O THR A 3 -4.041 -0.870 -7.942 1.00 0.00 O ATOM 45 CB THR A 3 -2.130 1.654 -6.200 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.598 0.438 -5.682 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.455 2.479 -4.952 1.00 0.00 C ATOM 0 H THR A 3 -4.316 0.098 -5.450 1.00 0.00 H new ATOM 0 HA THR A 3 -3.670 2.023 -7.636 1.00 0.00 H new ATOM 0 HB THR A 3 -1.490 2.235 -6.864 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.231 0.050 -5.042 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.529 2.762 -4.452 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.000 3.377 -5.241 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.067 1.886 -4.273 1.00 0.00 H new ATOM 55 N ASP A 4 -1.998 -0.052 -8.461 1.00 0.00 N ATOM 56 CA ASP A 4 -1.615 -1.205 -9.259 1.00 0.00 C ATOM 57 C ASP A 4 -0.245 -1.706 -8.799 1.00 0.00 C ATOM 58 O ASP A 4 0.441 -2.414 -9.535 1.00 0.00 O ATOM 59 CB ASP A 4 -1.511 -0.838 -10.742 1.00 0.00 C ATOM 60 CG ASP A 4 -0.410 0.168 -11.083 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.663 -0.204 -11.582 1.00 0.00 O ATOM 62 OD2 ASP A 4 -0.692 1.398 -10.813 1.00 0.00 O ATOM 0 H ASP A 4 -1.302 0.693 -8.426 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.377 -1.973 -9.130 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.340 -1.749 -11.315 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.468 -0.431 -11.068 1.00 0.00 H new ATOM 68 N ILE A 5 0.113 -1.320 -7.583 1.00 0.00 N ATOM 69 CA ILE A 5 1.356 -1.779 -6.987 1.00 0.00 C ATOM 70 C ILE A 5 1.152 -3.182 -6.412 1.00 0.00 C ATOM 71 O ILE A 5 0.403 -3.361 -5.453 1.00 0.00 O ATOM 72 CB ILE A 5 1.867 -0.764 -5.963 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.125 0.594 -6.621 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.105 -1.293 -5.237 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.298 1.689 -5.566 1.00 0.00 C ATOM 0 H ILE A 5 -0.436 -0.694 -6.994 1.00 0.00 H new ATOM 0 HA ILE A 5 2.137 -1.853 -7.744 1.00 0.00 H new ATOM 0 HB ILE A 5 1.092 -0.617 -5.211 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.019 0.538 -7.242 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.294 0.847 -7.280 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.448 -0.552 -4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.854 -2.218 -4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.896 -1.487 -5.961 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.480 2.644 -6.059 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.393 1.759 -4.963 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.144 1.445 -4.924 1.00 0.00 H new ATOM 87 N LYS A 6 1.831 -4.142 -7.023 1.00 0.00 N ATOM 88 CA LYS A 6 1.620 -5.540 -6.685 1.00 0.00 C ATOM 89 C LYS A 6 2.229 -5.826 -5.312 1.00 0.00 C ATOM 90 O LYS A 6 3.270 -5.271 -4.963 1.00 0.00 O ATOM 91 CB LYS A 6 2.153 -6.445 -7.798 1.00 0.00 C ATOM 92 CG LYS A 6 1.681 -7.888 -7.602 1.00 0.00 C ATOM 93 CD LYS A 6 2.143 -8.776 -8.759 1.00 0.00 C ATOM 94 CE LYS A 6 1.505 -10.164 -8.672 1.00 0.00 C ATOM 95 NZ LYS A 6 1.987 -10.881 -7.470 1.00 0.00 N ATOM 0 H LYS A 6 2.528 -3.979 -7.750 1.00 0.00 H new ATOM 0 HA LYS A 6 0.555 -5.759 -6.611 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.814 -6.076 -8.766 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.242 -6.413 -7.808 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.071 -8.278 -6.661 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.594 -7.913 -7.531 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.880 -8.309 -9.708 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.229 -8.869 -8.740 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.420 -10.070 -8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.746 -10.738 -9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.625 -11.856 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.027 -10.898 -7.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.648 -10.394 -6.616 1.00 0.00 H new ATOM 109 N CYS A 7 1.556 -6.694 -4.570 1.00 0.00 N ATOM 110 CA CYS A 7 2.001 -7.036 -3.231 1.00 0.00 C ATOM 111 C CYS A 7 1.447 -8.420 -2.879 1.00 0.00 C ATOM 112 O CYS A 7 0.429 -8.841 -3.425 1.00 0.00 O ATOM 113 CB CYS A 7 1.583 -5.979 -2.208 1.00 0.00 C ATOM 114 SG CYS A 7 -0.174 -5.475 -2.298 1.00 0.00 S ATOM 0 H CYS A 7 0.706 -7.170 -4.872 1.00 0.00 H new ATOM 0 HA CYS A 7 3.090 -7.063 -3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.786 -6.362 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.207 -5.096 -2.344 1.00 0.00 H new ATOM 119 N SER A 8 2.143 -9.086 -1.971 1.00 0.00 N ATOM 120 CA SER A 8 1.632 -10.318 -1.392 1.00 0.00 C ATOM 121 C SER A 8 0.940 -10.023 -0.060 1.00 0.00 C ATOM 122 O SER A 8 0.017 -10.733 0.336 1.00 0.00 O ATOM 123 CB SER A 8 2.754 -11.339 -1.193 1.00 0.00 C ATOM 124 OG SER A 8 3.808 -10.825 -0.384 1.00 0.00 O ATOM 0 H SER A 8 3.056 -8.797 -1.621 1.00 0.00 H new ATOM 0 HA SER A 8 0.906 -10.746 -2.084 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.348 -12.238 -0.730 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.153 -11.633 -2.164 1.00 0.00 H new ATOM 0 HG SER A 8 4.423 -11.551 -0.148 1.00 0.00 H new ATOM 130 N GLU A 9 1.412 -8.972 0.595 1.00 0.00 N ATOM 131 CA GLU A 9 1.088 -8.755 1.995 1.00 0.00 C ATOM 132 C GLU A 9 1.060 -7.258 2.308 1.00 0.00 C ATOM 133 O GLU A 9 1.592 -6.451 1.547 1.00 0.00 O ATOM 134 CB GLU A 9 2.076 -9.487 2.906 1.00 0.00 C ATOM 135 CG GLU A 9 1.723 -10.972 3.016 1.00 0.00 C ATOM 136 CD GLU A 9 0.373 -11.165 3.709 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.234 -10.840 4.898 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.553 -11.672 2.968 1.00 0.00 O ATOM 0 H GLU A 9 2.016 -8.262 0.182 1.00 0.00 H new ATOM 0 HA GLU A 9 0.096 -9.165 2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.087 -9.378 2.514 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.068 -9.033 3.897 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.692 -11.417 2.021 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.500 -11.494 3.574 1.00 0.00 H new ATOM 146 N SER A 10 0.435 -6.932 3.430 1.00 0.00 N ATOM 147 CA SER A 10 0.021 -5.563 3.685 1.00 0.00 C ATOM 148 C SER A 10 1.212 -4.740 4.178 1.00 0.00 C ATOM 149 O SER A 10 1.309 -3.548 3.892 1.00 0.00 O ATOM 150 CB SER A 10 -1.117 -5.513 4.706 1.00 0.00 C ATOM 151 OG SER A 10 -2.342 -6.000 4.165 1.00 0.00 O ATOM 0 H SER A 10 0.205 -7.592 4.173 1.00 0.00 H new ATOM 0 HA SER A 10 -0.346 -5.137 2.751 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.846 -6.105 5.580 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.254 -4.487 5.046 1.00 0.00 H new ATOM 0 HG SER A 10 -3.043 -5.953 4.848 1.00 0.00 H new ATOM 157 N TYR A 11 2.091 -5.409 4.911 1.00 0.00 N ATOM 158 CA TYR A 11 3.239 -4.740 5.499 1.00 0.00 C ATOM 159 C TYR A 11 4.249 -4.336 4.423 1.00 0.00 C ATOM 160 O TYR A 11 5.176 -3.574 4.693 1.00 0.00 O ATOM 161 CB TYR A 11 3.890 -5.762 6.434 1.00 0.00 C ATOM 162 CG TYR A 11 4.661 -6.866 5.708 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.942 -6.629 5.254 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.075 -8.100 5.509 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.668 -7.669 4.572 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.801 -9.140 4.826 1.00 0.00 C ATOM 167 CZ TYR A 11 6.061 -8.873 4.392 1.00 0.00 C ATOM 168 OH TYR A 11 6.747 -9.855 3.746 1.00 0.00 O ATOM 0 H TYR A 11 2.031 -6.407 5.111 1.00 0.00 H new ATOM 0 HA TYR A 11 2.929 -3.834 6.020 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.570 -5.241 7.108 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.117 -6.219 7.051 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.400 -5.664 5.410 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.073 -8.286 5.865 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.671 -7.497 4.212 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.354 -10.110 4.663 1.00 0.00 H new ATOM 0 HH TYR A 11 6.191 -10.660 3.690 1.00 0.00 H new ATOM 178 N GLN A 12 4.035 -4.864 3.227 1.00 0.00 N ATOM 179 CA GLN A 12 4.833 -4.466 2.080 1.00 0.00 C ATOM 180 C GLN A 12 4.385 -3.094 1.572 1.00 0.00 C ATOM 181 O GLN A 12 5.196 -2.323 1.061 1.00 0.00 O ATOM 182 CB GLN A 12 4.754 -5.514 0.967 1.00 0.00 C ATOM 183 CG GLN A 12 5.283 -6.866 1.451 1.00 0.00 C ATOM 184 CD GLN A 12 4.977 -7.969 0.433 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.198 -7.799 -0.489 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.634 -9.104 0.654 1.00 0.00 N ATOM 0 H GLN A 12 3.320 -5.564 3.027 1.00 0.00 H new ATOM 0 HA GLN A 12 5.874 -4.394 2.394 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.721 -5.621 0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.332 -5.180 0.106 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.359 -6.803 1.613 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.831 -7.116 2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.272 -9.178 1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.500 -9.901 0.031 1.00 0.00 H new ATOM 195 N CYS A 13 3.097 -2.831 1.732 1.00 0.00 N ATOM 196 CA CYS A 13 2.489 -1.663 1.114 1.00 0.00 C ATOM 197 C CYS A 13 2.698 -0.466 2.042 1.00 0.00 C ATOM 198 O CYS A 13 2.980 0.640 1.581 1.00 0.00 O ATOM 199 CB CYS A 13 1.009 -1.894 0.805 1.00 0.00 C ATOM 200 SG CYS A 13 0.673 -3.249 -0.378 1.00 0.00 S ATOM 0 H CYS A 13 2.457 -3.406 2.280 1.00 0.00 H new ATOM 0 HA CYS A 13 2.967 -1.465 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.487 -2.107 1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.587 -0.971 0.407 1.00 0.00 H new ATOM 205 N PHE A 14 2.553 -0.726 3.334 1.00 0.00 N ATOM 206 CA PHE A 14 2.308 0.342 4.289 1.00 0.00 C ATOM 207 C PHE A 14 3.432 1.379 4.253 1.00 0.00 C ATOM 208 O PHE A 14 3.173 2.582 4.248 1.00 0.00 O ATOM 209 CB PHE A 14 2.268 -0.300 5.676 1.00 0.00 C ATOM 210 CG PHE A 14 2.974 0.515 6.761 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.559 1.780 7.039 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.019 -0.024 7.445 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.215 2.538 8.046 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.674 0.733 8.452 1.00 0.00 C ATOM 215 CZ PHE A 14 4.259 1.997 8.730 1.00 0.00 C ATOM 0 H PHE A 14 2.600 -1.660 3.741 1.00 0.00 H new ATOM 0 HA PHE A 14 1.374 0.850 4.048 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.228 -0.448 5.966 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.727 -1.287 5.621 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.731 2.208 6.494 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.350 -1.027 7.222 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.885 3.542 8.268 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.502 0.304 8.997 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.759 2.573 9.495 1.00 0.00 H new ATOM 225 N PRO A 15 4.690 0.863 4.227 1.00 0.00 N ATOM 226 CA PRO A 15 5.856 1.731 4.201 1.00 0.00 C ATOM 227 C PRO A 15 6.045 2.354 2.818 1.00 0.00 C ATOM 228 O PRO A 15 6.566 3.462 2.698 1.00 0.00 O ATOM 229 CB PRO A 15 7.016 0.843 4.617 1.00 0.00 C ATOM 230 CG PRO A 15 6.543 -0.586 4.409 1.00 0.00 C ATOM 231 CD PRO A 15 5.035 -0.556 4.220 1.00 0.00 C ATOM 0 HA PRO A 15 5.762 2.582 4.875 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.902 1.052 4.018 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.287 1.017 5.658 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.028 -1.025 3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.808 -1.204 5.267 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.744 -1.030 3.283 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.525 -1.092 5.020 1.00 0.00 H new ATOM 239 N VAL A 16 5.612 1.616 1.806 1.00 0.00 N ATOM 240 CA VAL A 16 5.722 2.086 0.436 1.00 0.00 C ATOM 241 C VAL A 16 4.778 3.271 0.230 1.00 0.00 C ATOM 242 O VAL A 16 5.103 4.211 -0.493 1.00 0.00 O ATOM 243 CB VAL A 16 5.455 0.933 -0.535 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.335 1.291 -1.514 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.730 0.538 -1.282 1.00 0.00 C ATOM 0 H VAL A 16 5.184 0.696 1.908 1.00 0.00 H new ATOM 0 HA VAL A 16 6.733 2.438 0.233 1.00 0.00 H new ATOM 0 HB VAL A 16 5.129 0.072 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.165 0.456 -2.193 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.420 1.500 -0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.621 2.172 -2.088 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.512 -0.283 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.099 1.393 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.488 0.222 -0.566 1.00 0.00 H new ATOM 255 N CYS A 17 3.626 3.189 0.881 1.00 0.00 N ATOM 256 CA CYS A 17 2.610 4.219 0.736 1.00 0.00 C ATOM 257 C CYS A 17 3.054 5.448 1.531 1.00 0.00 C ATOM 258 O CYS A 17 2.879 6.578 1.081 1.00 0.00 O ATOM 259 CB CYS A 17 1.233 3.720 1.178 1.00 0.00 C ATOM 260 SG CYS A 17 0.523 2.397 0.132 1.00 0.00 S ATOM 0 H CYS A 17 3.374 2.426 1.509 1.00 0.00 H new ATOM 0 HA CYS A 17 2.507 4.486 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.306 3.354 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.543 4.564 1.190 1.00 0.00 H new ATOM 265 N LYS A 18 3.621 5.184 2.699 1.00 0.00 N ATOM 266 CA LYS A 18 4.074 6.256 3.570 1.00 0.00 C ATOM 267 C LYS A 18 5.250 6.980 2.909 1.00 0.00 C ATOM 268 O LYS A 18 5.403 8.192 3.065 1.00 0.00 O ATOM 269 CB LYS A 18 4.392 5.714 4.965 1.00 0.00 C ATOM 270 CG LYS A 18 4.773 6.848 5.920 1.00 0.00 C ATOM 271 CD LYS A 18 4.701 6.386 7.376 1.00 0.00 C ATOM 272 CE LYS A 18 5.692 5.252 7.642 1.00 0.00 C ATOM 273 NZ LYS A 18 7.072 5.686 7.331 1.00 0.00 N ATOM 0 H LYS A 18 3.777 4.244 3.063 1.00 0.00 H new ATOM 0 HA LYS A 18 3.283 6.993 3.712 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.527 5.179 5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.210 4.996 4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.781 7.195 5.694 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.103 7.695 5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.916 7.225 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.689 6.051 7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.628 4.943 8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.432 4.384 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.749 5.024 7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.208 5.699 6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.230 6.640 7.713 1.00 0.00 H new ATOM 287 N SER A 19 6.049 6.209 2.188 1.00 0.00 N ATOM 288 CA SER A 19 7.203 6.763 1.501 1.00 0.00 C ATOM 289 C SER A 19 6.750 7.557 0.274 1.00 0.00 C ATOM 290 O SER A 19 7.161 8.701 0.085 1.00 0.00 O ATOM 291 CB SER A 19 8.181 5.660 1.089 1.00 0.00 C ATOM 292 OG SER A 19 9.324 6.184 0.417 1.00 0.00 O ATOM 0 H SER A 19 5.920 5.205 2.064 1.00 0.00 H new ATOM 0 HA SER A 19 7.721 7.432 2.188 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.501 5.110 1.974 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.672 4.949 0.438 1.00 0.00 H new ATOM 0 HG SER A 19 9.925 5.449 0.172 1.00 0.00 H new ATOM 298 N ARG A 20 5.910 6.919 -0.528 1.00 0.00 N ATOM 299 CA ARG A 20 5.592 7.439 -1.846 1.00 0.00 C ATOM 300 C ARG A 20 4.555 8.559 -1.739 1.00 0.00 C ATOM 301 O ARG A 20 4.816 9.693 -2.136 1.00 0.00 O ATOM 302 CB ARG A 20 5.052 6.337 -2.757 1.00 0.00 C ATOM 303 CG ARG A 20 4.752 6.879 -4.157 1.00 0.00 C ATOM 304 CD ARG A 20 6.040 7.303 -4.868 1.00 0.00 C ATOM 305 NE ARG A 20 5.768 7.551 -6.301 1.00 0.00 N ATOM 306 CZ ARG A 20 6.701 7.920 -7.190 1.00 0.00 C ATOM 307 NH1 ARG A 20 7.969 8.097 -6.795 1.00 0.00 N ATOM 308 NH2 ARG A 20 6.365 8.112 -8.472 1.00 0.00 N ATOM 0 H ARG A 20 5.440 6.046 -0.290 1.00 0.00 H new ATOM 0 HA ARG A 20 6.512 7.832 -2.278 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.779 5.528 -2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.145 5.915 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.242 6.116 -4.745 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.075 7.730 -4.084 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.442 8.204 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.797 6.526 -4.762 1.00 0.00 H new ATOM 0 HE ARG A 20 4.811 7.434 -6.633 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.224 7.951 -5.818 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.679 8.378 -7.471 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.399 7.977 -8.772 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.075 8.393 -9.149 1.00 0.00 H new ATOM 322 N PHE A 21 3.398 8.200 -1.201 1.00 0.00 N ATOM 323 CA PHE A 21 2.239 9.074 -1.266 1.00 0.00 C ATOM 324 C PHE A 21 2.094 9.890 0.020 1.00 0.00 C ATOM 325 O PHE A 21 1.444 10.935 0.026 1.00 0.00 O ATOM 326 CB PHE A 21 1.010 8.176 -1.427 1.00 0.00 C ATOM 327 CG PHE A 21 1.049 7.288 -2.672 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.143 7.850 -3.906 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.989 5.935 -2.544 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.178 7.025 -5.062 1.00 0.00 C ATOM 331 CE2 PHE A 21 1.024 5.110 -3.699 1.00 0.00 C ATOM 332 CZ PHE A 21 1.118 5.672 -4.934 1.00 0.00 C ATOM 0 H PHE A 21 3.239 7.316 -0.718 1.00 0.00 H new ATOM 0 HA PHE A 21 2.346 9.771 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.917 7.543 -0.544 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.118 8.801 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.191 8.924 -4.008 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.915 5.488 -1.564 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.252 7.472 -6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.976 4.036 -3.597 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.145 5.044 -5.813 1.00 0.00 H new ATOM 342 N GLY A 22 2.711 9.382 1.077 1.00 0.00 N ATOM 343 CA GLY A 22 2.634 10.036 2.373 1.00 0.00 C ATOM 344 C GLY A 22 1.306 9.727 3.065 1.00 0.00 C ATOM 345 O GLY A 22 0.808 10.534 3.849 1.00 0.00 O ATOM 0 H GLY A 22 3.266 8.526 1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.461 9.705 3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.741 11.113 2.247 1.00 0.00 H new ATOM 349 N LYS A 23 0.770 8.557 2.751 1.00 0.00 N ATOM 350 CA LYS A 23 -0.491 8.131 3.333 1.00 0.00 C ATOM 351 C LYS A 23 -0.240 7.583 4.740 1.00 0.00 C ATOM 352 O LYS A 23 0.896 7.284 5.100 1.00 0.00 O ATOM 353 CB LYS A 23 -1.203 7.143 2.406 1.00 0.00 C ATOM 354 CG LYS A 23 -1.599 7.814 1.089 1.00 0.00 C ATOM 355 CD LYS A 23 -3.105 8.075 1.039 1.00 0.00 C ATOM 356 CE LYS A 23 -3.517 8.650 -0.318 1.00 0.00 C ATOM 357 NZ LYS A 23 -3.589 7.577 -1.334 1.00 0.00 N ATOM 0 H LYS A 23 1.186 7.890 2.101 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.168 8.979 3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.550 6.294 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.092 6.751 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.059 8.755 0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.308 7.180 0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.645 7.146 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.384 8.769 1.832 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.485 9.143 -0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.800 9.408 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.119 7.917 -2.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.627 7.310 -1.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.071 6.749 -0.930 1.00 0.00 H new ATOM 371 N THR A 24 -1.322 7.468 5.497 1.00 0.00 N ATOM 372 CA THR A 24 -1.222 7.059 6.888 1.00 0.00 C ATOM 373 C THR A 24 -0.960 5.555 6.984 1.00 0.00 C ATOM 374 O THR A 24 -0.195 5.107 7.836 1.00 0.00 O ATOM 375 CB THR A 24 -2.499 7.501 7.603 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.541 7.182 6.685 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.590 9.021 7.755 1.00 0.00 C ATOM 0 H THR A 24 -2.272 7.651 5.173 1.00 0.00 H new ATOM 0 HA THR A 24 -0.375 7.536 7.381 1.00 0.00 H new ATOM 0 HB THR A 24 -2.542 7.034 8.587 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.406 7.435 7.071 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.515 9.280 8.269 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.740 9.380 8.335 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.580 9.486 6.769 1.00 0.00 H new ATOM 385 N ASN A 25 -1.611 4.816 6.097 1.00 0.00 N ATOM 386 CA ASN A 25 -1.488 3.367 6.095 1.00 0.00 C ATOM 387 C ASN A 25 -1.850 2.832 4.708 1.00 0.00 C ATOM 388 O ASN A 25 -2.521 3.510 3.932 1.00 0.00 O ATOM 389 CB ASN A 25 -2.441 2.733 7.109 1.00 0.00 C ATOM 390 CG ASN A 25 -2.115 1.252 7.316 1.00 0.00 C ATOM 391 OD1 ASN A 25 -1.012 0.793 7.070 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.133 0.534 7.779 1.00 0.00 N ATOM 0 H ASN A 25 -2.225 5.193 5.375 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.461 3.115 6.358 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.370 3.261 8.060 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.469 2.838 6.762 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.017 -0.465 7.950 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.031 0.982 7.964 1.00 0.00 H new ATOM 399 N GLY A 26 -1.387 1.619 4.438 1.00 0.00 N ATOM 400 CA GLY A 26 -1.751 0.936 3.209 1.00 0.00 C ATOM 401 C GLY A 26 -1.809 -0.579 3.420 1.00 0.00 C ATOM 402 O GLY A 26 -1.044 -1.128 4.212 1.00 0.00 O ATOM 0 H GLY A 26 -0.763 1.093 5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.720 1.296 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.026 1.171 2.430 1.00 0.00 H new ATOM 406 N ARG A 27 -2.723 -1.210 2.697 1.00 0.00 N ATOM 407 CA ARG A 27 -2.957 -2.634 2.867 1.00 0.00 C ATOM 408 C ARG A 27 -3.177 -3.300 1.507 1.00 0.00 C ATOM 409 O ARG A 27 -3.574 -2.643 0.547 1.00 0.00 O ATOM 410 CB ARG A 27 -4.176 -2.889 3.755 1.00 0.00 C ATOM 411 CG ARG A 27 -3.924 -2.402 5.184 1.00 0.00 C ATOM 412 CD ARG A 27 -5.083 -2.786 6.106 1.00 0.00 C ATOM 413 NE ARG A 27 -4.772 -2.398 7.500 1.00 0.00 N ATOM 414 CZ ARG A 27 -3.991 -3.113 8.322 1.00 0.00 C ATOM 415 NH1 ARG A 27 -3.398 -4.230 7.880 1.00 0.00 N ATOM 416 NH2 ARG A 27 -3.805 -2.710 9.586 1.00 0.00 N ATOM 0 H ARG A 27 -3.310 -0.762 1.993 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.076 -3.061 3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.045 -2.378 3.341 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.407 -3.954 3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.997 -2.833 5.561 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.796 -1.320 5.186 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.998 -2.293 5.778 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.262 -3.860 6.050 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.177 -1.533 7.857 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.541 -4.537 6.918 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.804 -4.774 8.506 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.257 -1.860 9.922 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.211 -3.253 10.212 1.00 0.00 H new ATOM 430 N CYS A 28 -2.908 -4.597 1.470 1.00 0.00 N ATOM 431 CA CYS A 28 -2.855 -5.314 0.207 1.00 0.00 C ATOM 432 C CYS A 28 -4.257 -5.841 -0.105 1.00 0.00 C ATOM 433 O CYS A 28 -4.693 -6.835 0.474 1.00 0.00 O ATOM 434 CB CYS A 28 -1.817 -6.437 0.237 1.00 0.00 C ATOM 435 SG CYS A 28 -1.311 -7.061 -1.407 1.00 0.00 S ATOM 0 H CYS A 28 -2.725 -5.170 2.294 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.538 -4.636 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.931 -6.080 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.218 -7.268 0.817 1.00 0.00 H new ATOM 440 N VAL A 29 -4.924 -5.153 -1.020 1.00 0.00 N ATOM 441 CA VAL A 29 -6.261 -5.547 -1.427 1.00 0.00 C ATOM 442 C VAL A 29 -6.177 -6.363 -2.718 1.00 0.00 C ATOM 443 O VAL A 29 -5.867 -5.822 -3.779 1.00 0.00 O ATOM 444 CB VAL A 29 -7.155 -4.312 -1.556 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.544 -4.693 -2.072 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.249 -3.563 -0.226 1.00 0.00 C ATOM 0 H VAL A 29 -4.562 -4.324 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.718 -6.184 -0.670 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.700 -3.642 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.160 -3.797 -2.155 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.452 -5.162 -3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.011 -5.392 -1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.890 -2.690 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.670 -4.222 0.534 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.254 -3.243 0.083 1.00 0.00 H new ATOM 456 N ASN A 30 -6.459 -7.651 -2.587 1.00 0.00 N ATOM 457 CA ASN A 30 -6.586 -8.512 -3.751 1.00 0.00 C ATOM 458 C ASN A 30 -5.279 -8.481 -4.548 1.00 0.00 C ATOM 459 O ASN A 30 -5.297 -8.521 -5.777 1.00 0.00 O ATOM 460 CB ASN A 30 -7.711 -8.033 -4.670 1.00 0.00 C ATOM 461 CG ASN A 30 -9.025 -7.888 -3.899 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.212 -8.446 -2.830 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.921 -7.110 -4.499 1.00 0.00 N ATOM 0 H ASN A 30 -6.603 -8.119 -1.692 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.810 -9.520 -3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.439 -7.076 -5.115 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.842 -8.740 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.830 -6.950 -4.065 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.699 -6.673 -5.394 1.00 0.00 H new ATOM 470 N GLY A 31 -4.179 -8.411 -3.814 1.00 0.00 N ATOM 471 CA GLY A 31 -2.868 -8.600 -4.413 1.00 0.00 C ATOM 472 C GLY A 31 -2.307 -7.275 -4.934 1.00 0.00 C ATOM 473 O GLY A 31 -1.256 -7.250 -5.572 1.00 0.00 O ATOM 0 H GLY A 31 -4.168 -8.226 -2.811 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.185 -9.024 -3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.938 -9.316 -5.232 1.00 0.00 H new ATOM 477 N PHE A 32 -3.034 -6.206 -4.643 1.00 0.00 N ATOM 478 CA PHE A 32 -2.603 -4.877 -5.043 1.00 0.00 C ATOM 479 C PHE A 32 -2.845 -3.862 -3.923 1.00 0.00 C ATOM 480 O PHE A 32 -3.838 -3.951 -3.204 1.00 0.00 O ATOM 481 CB PHE A 32 -3.442 -4.484 -6.261 1.00 0.00 C ATOM 482 CG PHE A 32 -3.141 -5.306 -7.516 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.000 -5.077 -8.221 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.013 -6.265 -7.927 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.720 -5.839 -9.386 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.733 -7.027 -9.092 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.593 -6.799 -9.796 1.00 0.00 C ATOM 0 H PHE A 32 -3.918 -6.233 -4.135 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.536 -4.883 -5.267 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.498 -4.593 -6.012 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.273 -3.430 -6.481 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.307 -4.316 -7.894 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.919 -6.447 -7.367 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.815 -5.657 -9.946 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.426 -7.788 -9.419 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.380 -7.380 -10.681 1.00 0.00 H new ATOM 497 N CYS A 33 -1.917 -2.922 -3.811 1.00 0.00 N ATOM 498 CA CYS A 33 -1.876 -2.048 -2.652 1.00 0.00 C ATOM 499 C CYS A 33 -3.073 -1.098 -2.725 1.00 0.00 C ATOM 500 O CYS A 33 -3.476 -0.682 -3.810 1.00 0.00 O ATOM 501 CB CYS A 33 -0.551 -1.288 -2.564 1.00 0.00 C ATOM 502 SG CYS A 33 0.925 -2.346 -2.334 1.00 0.00 S ATOM 0 H CYS A 33 -1.189 -2.747 -4.504 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.940 -2.644 -1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.423 -0.702 -3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.607 -0.582 -1.736 1.00 0.00 H new ATOM 507 N ASP A 34 -3.608 -0.781 -1.555 1.00 0.00 N ATOM 508 CA ASP A 34 -4.571 0.300 -1.440 1.00 0.00 C ATOM 509 C ASP A 34 -4.137 1.248 -0.321 1.00 0.00 C ATOM 510 O ASP A 34 -3.985 0.832 0.827 1.00 0.00 O ATOM 511 CB ASP A 34 -5.962 -0.235 -1.093 1.00 0.00 C ATOM 512 CG ASP A 34 -7.084 0.804 -1.136 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.014 1.849 -0.471 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.077 0.504 -1.904 1.00 0.00 O ATOM 0 H ASP A 34 -3.392 -1.255 -0.678 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.612 0.817 -2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.207 -1.041 -1.784 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.929 -0.670 -0.094 1.00 0.00 H new ATOM 520 N CYS A 35 -3.948 2.506 -0.694 1.00 0.00 N ATOM 521 CA CYS A 35 -3.287 3.456 0.185 1.00 0.00 C ATOM 522 C CYS A 35 -4.320 4.489 0.640 1.00 0.00 C ATOM 523 O CYS A 35 -4.986 5.112 -0.186 1.00 0.00 O ATOM 524 CB CYS A 35 -2.083 4.112 -0.494 1.00 0.00 C ATOM 525 SG CYS A 35 -0.822 2.942 -1.118 1.00 0.00 S ATOM 0 H CYS A 35 -4.241 2.889 -1.593 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.889 2.934 1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.439 4.718 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.609 4.791 0.215 1.00 0.00 H new ATOM 530 N PHE A 36 -4.420 4.639 1.952 1.00 0.00 N ATOM 531 CA PHE A 36 -5.464 5.468 2.532 1.00 0.00 C ATOM 532 C PHE A 36 -4.992 6.109 3.840 1.00 0.00 C ATOM 533 O PHE A 36 -4.006 5.669 4.429 1.00 0.00 O ATOM 534 CB PHE A 36 -6.652 4.552 2.827 1.00 0.00 C ATOM 535 CG PHE A 36 -6.311 3.358 3.720 1.00 0.00 C ATOM 536 CD1 PHE A 36 -6.386 3.477 5.072 1.00 0.00 C ATOM 537 CD2 PHE A 36 -5.932 2.177 3.161 1.00 0.00 C ATOM 538 CE1 PHE A 36 -6.070 2.368 5.902 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.614 1.068 3.991 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.691 1.188 5.344 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.701 7.107 4.244 1.00 0.00 O ATOM 0 H PHE A 36 -3.796 4.201 2.630 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.730 6.268 1.841 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.438 5.137 3.304 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.056 4.184 1.884 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.686 4.415 5.515 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.873 2.082 2.087 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.131 2.463 6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.311 0.131 3.548 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.451 0.345 5.975 1.00 0.00 H new TER 551 PHE A 36