USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 323 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0207 X(o=-0.021,f=-0.28) USER MOD Single : A 4 SER OG : rot -42:sc= 1.2 USER MOD Single : A 6 LYS NZ :NH3+ -134:sc= 2.02 (180deg=-1.11) USER MOD Single : A 10 THR OG1 : rot 65:sc= 1.02 USER MOD Single : A 14 ASN : amide:sc= -0.773 K(o=-0.77,f=-0.022) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= 2.15 (180deg=1.25) USER MOD Single : A 20 GLN : amide:sc= -0.813 K(o=-0.81,f=-2.8!) USER MOD Single : A 26 SER OG : rot 72:sc= 0.15 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.601 K(o=0.6,f=-0.053) USER MOD Single : A 30 SER OG : rot 180:sc= -1.13 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 66:sc= 0.135 USER MOD Single : A 40 LYS NZ :NH3+ 174:sc=-0.00601 (180deg=-0.0946) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.674 -8.895 -1.758 1.00 0.00 N ATOM 2 CA ASP A 1 -13.185 -7.627 -2.351 1.00 0.00 C ATOM 3 C ASP A 1 -11.685 -7.461 -2.138 1.00 0.00 C ATOM 4 O ASP A 1 -11.236 -6.526 -1.477 1.00 0.00 O ATOM 5 CB ASP A 1 -13.920 -6.428 -1.750 1.00 0.00 C ATOM 6 CG ASP A 1 -14.192 -5.347 -2.779 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.371 -5.171 -3.705 1.00 0.00 O ATOM 8 OD2 ASP A 1 -15.239 -4.674 -2.672 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.698 -8.981 -1.918 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.185 -9.698 -2.203 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.482 -8.897 -0.736 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.385 -7.670 -3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.864 -6.762 -1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.327 -6.011 -0.936 1.00 0.00 H new ATOM 15 N GLN A 2 -10.909 -8.373 -2.702 1.00 0.00 N ATOM 16 CA GLN A 2 -9.462 -8.285 -2.631 1.00 0.00 C ATOM 17 C GLN A 2 -8.916 -7.807 -3.968 1.00 0.00 C ATOM 18 O GLN A 2 -8.649 -8.606 -4.870 1.00 0.00 O ATOM 19 CB GLN A 2 -8.844 -9.634 -2.253 1.00 0.00 C ATOM 20 CG GLN A 2 -7.358 -9.549 -1.932 1.00 0.00 C ATOM 21 CD GLN A 2 -7.032 -10.025 -0.529 1.00 0.00 C ATOM 22 OE1 GLN A 2 -7.583 -11.018 -0.053 1.00 0.00 O ATOM 23 NE2 GLN A 2 -6.133 -9.322 0.144 1.00 0.00 N ATOM 0 H GLN A 2 -11.259 -9.183 -3.214 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.194 -7.569 -1.854 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.372 -10.038 -1.389 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -8.991 -10.336 -3.074 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.800 -10.147 -2.653 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.024 -8.518 -2.048 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -5.699 -8.505 -0.285 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -5.875 -9.598 1.092 1.00 0.00 H new ATOM 32 N GLU A 3 -8.782 -6.501 -4.103 1.00 0.00 N ATOM 33 CA GLU A 3 -8.263 -5.913 -5.316 1.00 0.00 C ATOM 34 C GLU A 3 -6.745 -5.966 -5.308 1.00 0.00 C ATOM 35 O GLU A 3 -6.132 -6.475 -4.366 1.00 0.00 O ATOM 36 CB GLU A 3 -8.741 -4.465 -5.463 1.00 0.00 C ATOM 37 CG GLU A 3 -9.066 -3.787 -4.142 1.00 0.00 C ATOM 38 CD GLU A 3 -9.370 -2.316 -4.309 1.00 0.00 C ATOM 39 OE1 GLU A 3 -10.522 -1.984 -4.657 1.00 0.00 O ATOM 40 OE2 GLU A 3 -8.462 -1.488 -4.097 1.00 0.00 O ATOM 0 H GLU A 3 -9.029 -5.826 -3.379 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.635 -6.484 -6.166 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.971 -3.889 -5.976 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.628 -4.448 -6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.922 -4.282 -3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.225 -3.906 -3.459 1.00 0.00 H new ATOM 47 N SER A 4 -6.147 -5.450 -6.354 1.00 0.00 N ATOM 48 CA SER A 4 -4.706 -5.454 -6.476 1.00 0.00 C ATOM 49 C SER A 4 -4.172 -4.038 -6.601 1.00 0.00 C ATOM 50 O SER A 4 -4.767 -3.189 -7.271 1.00 0.00 O ATOM 51 CB SER A 4 -4.280 -6.293 -7.679 1.00 0.00 C ATOM 52 OG SER A 4 -4.274 -7.675 -7.353 1.00 0.00 O ATOM 0 H SER A 4 -6.637 -5.019 -7.138 1.00 0.00 H new ATOM 0 HA SER A 4 -4.286 -5.897 -5.573 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.960 -6.114 -8.512 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.286 -5.988 -8.007 1.00 0.00 H new ATOM 0 HG SER A 4 -3.888 -7.799 -6.461 1.00 0.00 H new ATOM 58 N CYS A 5 -3.057 -3.793 -5.944 1.00 0.00 N ATOM 59 CA CYS A 5 -2.409 -2.502 -5.990 1.00 0.00 C ATOM 60 C CYS A 5 -1.634 -2.353 -7.288 1.00 0.00 C ATOM 61 O CYS A 5 -0.861 -3.230 -7.665 1.00 0.00 O ATOM 62 CB CYS A 5 -1.467 -2.348 -4.798 1.00 0.00 C ATOM 63 SG CYS A 5 -1.952 -1.029 -3.644 1.00 0.00 S ATOM 0 H CYS A 5 -2.577 -4.482 -5.365 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.170 -1.723 -5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.423 -3.293 -4.257 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.461 -2.144 -5.166 1.00 0.00 H new ATOM 68 N LYS A 6 -1.882 -1.270 -7.998 1.00 0.00 N ATOM 69 CA LYS A 6 -1.115 -0.963 -9.190 1.00 0.00 C ATOM 70 C LYS A 6 -0.036 0.051 -8.852 1.00 0.00 C ATOM 71 O LYS A 6 1.080 -0.312 -8.485 1.00 0.00 O ATOM 72 CB LYS A 6 -2.035 -0.420 -10.286 1.00 0.00 C ATOM 73 CG LYS A 6 -2.489 -1.464 -11.289 1.00 0.00 C ATOM 74 CD LYS A 6 -2.913 -2.761 -10.612 1.00 0.00 C ATOM 75 CE LYS A 6 -2.124 -3.945 -11.143 1.00 0.00 C ATOM 76 NZ LYS A 6 -1.247 -4.550 -10.107 1.00 0.00 N ATOM 0 H LYS A 6 -2.607 -0.589 -7.771 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.644 -1.874 -9.559 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.913 0.026 -9.820 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.517 0.378 -10.818 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.322 -1.070 -11.870 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.680 -1.669 -11.990 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.766 -2.677 -9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.978 -2.928 -10.776 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.815 -4.701 -11.517 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.515 -3.623 -11.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.302 -4.718 -10.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.170 -3.903 -9.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.655 -5.453 -9.791 1.00 0.00 H new ATOM 90 N GLY A 7 -0.385 1.320 -8.940 1.00 0.00 N ATOM 91 CA GLY A 7 0.546 2.366 -8.589 1.00 0.00 C ATOM 92 C GLY A 7 -0.033 3.320 -7.569 1.00 0.00 C ATOM 93 O GLY A 7 0.040 4.526 -7.740 1.00 0.00 O ATOM 0 H GLY A 7 -1.300 1.647 -9.250 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.459 1.921 -8.192 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.825 2.919 -9.486 1.00 0.00 H new ATOM 97 N ARG A 8 -0.594 2.779 -6.493 1.00 0.00 N ATOM 98 CA ARG A 8 -1.275 3.601 -5.487 1.00 0.00 C ATOM 99 C ARG A 8 -0.265 4.326 -4.608 1.00 0.00 C ATOM 100 O ARG A 8 -0.629 5.184 -3.806 1.00 0.00 O ATOM 101 CB ARG A 8 -2.207 2.746 -4.615 1.00 0.00 C ATOM 102 CG ARG A 8 -2.888 1.621 -5.370 1.00 0.00 C ATOM 103 CD ARG A 8 -4.260 2.041 -5.871 1.00 0.00 C ATOM 104 NE ARG A 8 -5.080 0.892 -6.261 1.00 0.00 N ATOM 105 CZ ARG A 8 -5.914 0.259 -5.439 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.050 0.671 -4.188 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.616 -0.782 -5.866 1.00 0.00 N ATOM 0 H ARG A 8 -0.593 1.779 -6.291 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.876 4.340 -6.017 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.632 2.323 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.969 3.389 -4.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.268 1.319 -6.214 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.987 0.752 -4.720 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.773 2.604 -5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.145 2.710 -6.724 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.008 0.556 -7.221 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.516 1.473 -3.854 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.689 0.186 -3.558 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.519 -1.102 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.253 -1.263 -5.231 1.00 0.00 H new ATOM 121 N CYS A 9 1.007 3.998 -4.791 1.00 0.00 N ATOM 122 CA CYS A 9 2.072 4.551 -3.966 1.00 0.00 C ATOM 123 C CYS A 9 2.447 5.962 -4.419 1.00 0.00 C ATOM 124 O CYS A 9 3.238 6.640 -3.769 1.00 0.00 O ATOM 125 CB CYS A 9 3.303 3.643 -4.022 1.00 0.00 C ATOM 126 SG CYS A 9 3.210 2.173 -2.957 1.00 0.00 S ATOM 0 H CYS A 9 1.327 3.347 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 9 1.709 4.608 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.453 3.320 -5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.180 4.225 -3.739 1.00 0.00 H new ATOM 131 N THR A 10 1.887 6.397 -5.541 1.00 0.00 N ATOM 132 CA THR A 10 2.167 7.730 -6.055 1.00 0.00 C ATOM 133 C THR A 10 1.087 8.718 -5.632 1.00 0.00 C ATOM 134 O THR A 10 1.376 9.883 -5.352 1.00 0.00 O ATOM 135 CB THR A 10 2.288 7.729 -7.589 1.00 0.00 C ATOM 136 OG1 THR A 10 1.433 6.722 -8.152 1.00 0.00 O ATOM 137 CG2 THR A 10 3.724 7.463 -8.012 1.00 0.00 C ATOM 0 H THR A 10 1.240 5.849 -6.109 1.00 0.00 H new ATOM 0 HA THR A 10 3.121 8.041 -5.630 1.00 0.00 H new ATOM 0 HB THR A 10 1.985 8.710 -7.955 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.497 6.952 -7.976 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.789 7.466 -9.100 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.372 8.240 -7.607 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.041 6.492 -7.632 1.00 0.00 H new ATOM 145 N GLU A 11 -0.154 8.248 -5.594 1.00 0.00 N ATOM 146 CA GLU A 11 -1.279 9.086 -5.207 1.00 0.00 C ATOM 147 C GLU A 11 -1.299 9.311 -3.700 1.00 0.00 C ATOM 148 O GLU A 11 -1.458 10.443 -3.233 1.00 0.00 O ATOM 149 CB GLU A 11 -2.610 8.468 -5.664 1.00 0.00 C ATOM 150 CG GLU A 11 -2.585 6.955 -5.834 1.00 0.00 C ATOM 151 CD GLU A 11 -2.314 6.536 -7.264 1.00 0.00 C ATOM 152 OE1 GLU A 11 -1.271 6.944 -7.814 1.00 0.00 O ATOM 153 OE2 GLU A 11 -3.141 5.792 -7.838 1.00 0.00 O ATOM 0 H GLU A 11 -0.406 7.288 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.156 10.050 -5.701 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.382 8.726 -4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.899 8.922 -6.612 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.819 6.532 -5.184 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.541 6.541 -5.512 1.00 0.00 H new ATOM 160 N GLY A 12 -1.133 8.238 -2.945 1.00 0.00 N ATOM 161 CA GLY A 12 -1.142 8.345 -1.504 1.00 0.00 C ATOM 162 C GLY A 12 -2.177 7.440 -0.875 1.00 0.00 C ATOM 163 O GLY A 12 -2.879 6.707 -1.575 1.00 0.00 O ATOM 0 H GLY A 12 -0.992 7.294 -3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.155 8.092 -1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.342 9.378 -1.218 1.00 0.00 H new ATOM 167 N PHE A 13 -2.276 7.491 0.443 1.00 0.00 N ATOM 168 CA PHE A 13 -3.203 6.643 1.171 1.00 0.00 C ATOM 169 C PHE A 13 -4.622 7.191 1.118 1.00 0.00 C ATOM 170 O PHE A 13 -4.929 8.214 1.735 1.00 0.00 O ATOM 171 CB PHE A 13 -2.771 6.508 2.632 1.00 0.00 C ATOM 172 CG PHE A 13 -3.280 5.259 3.304 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.619 5.124 3.627 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.413 4.225 3.618 1.00 0.00 C ATOM 175 CE1 PHE A 13 -5.086 3.980 4.243 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.874 3.080 4.236 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.211 2.959 4.551 1.00 0.00 C ATOM 0 H PHE A 13 -1.723 8.114 1.032 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.190 5.664 0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.682 6.518 2.682 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.123 7.377 3.187 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.307 5.923 3.394 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.364 4.316 3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.135 3.885 4.483 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.188 2.280 4.473 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.573 2.066 5.038 1.00 0.00 H new ATOM 187 N ASN A 14 -5.478 6.518 0.369 1.00 0.00 N ATOM 188 CA ASN A 14 -6.894 6.778 0.430 1.00 0.00 C ATOM 189 C ASN A 14 -7.522 5.808 1.408 1.00 0.00 C ATOM 190 O ASN A 14 -7.689 4.630 1.102 1.00 0.00 O ATOM 191 CB ASN A 14 -7.536 6.603 -0.937 1.00 0.00 C ATOM 192 CG ASN A 14 -8.693 7.548 -1.155 1.00 0.00 C ATOM 193 OD1 ASN A 14 -8.533 8.768 -1.162 1.00 0.00 O ATOM 194 ND2 ASN A 14 -9.869 6.980 -1.329 1.00 0.00 N ATOM 0 H ASN A 14 -5.210 5.786 -0.289 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.054 7.806 0.754 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.786 6.766 -1.711 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.885 5.576 -1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.697 7.557 -1.478 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.951 5.963 -1.315 1.00 0.00 H new ATOM 201 N VAL A 15 -7.868 6.303 2.583 1.00 0.00 N ATOM 202 CA VAL A 15 -8.428 5.460 3.629 1.00 0.00 C ATOM 203 C VAL A 15 -9.775 4.900 3.180 1.00 0.00 C ATOM 204 O VAL A 15 -10.230 3.863 3.665 1.00 0.00 O ATOM 205 CB VAL A 15 -8.594 6.224 4.962 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.880 5.259 6.105 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.353 7.057 5.270 1.00 0.00 C ATOM 0 H VAL A 15 -7.772 7.286 2.839 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.728 4.643 3.803 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.444 6.899 4.858 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.993 5.818 7.034 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.799 4.711 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.053 4.556 6.203 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.494 7.585 6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.485 6.402 5.347 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.192 7.780 4.470 1.00 0.00 H new ATOM 217 N ASP A 16 -10.384 5.576 2.215 1.00 0.00 N ATOM 218 CA ASP A 16 -11.659 5.143 1.672 1.00 0.00 C ATOM 219 C ASP A 16 -11.462 4.290 0.424 1.00 0.00 C ATOM 220 O ASP A 16 -12.175 4.435 -0.568 1.00 0.00 O ATOM 221 CB ASP A 16 -12.560 6.341 1.366 1.00 0.00 C ATOM 222 CG ASP A 16 -14.016 6.049 1.675 1.00 0.00 C ATOM 223 OD1 ASP A 16 -14.628 5.221 0.968 1.00 0.00 O ATOM 224 OD2 ASP A 16 -14.559 6.643 2.629 1.00 0.00 O ATOM 0 H ASP A 16 -10.013 6.427 1.793 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.150 4.531 2.428 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.231 7.201 1.949 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.459 6.611 0.315 1.00 0.00 H new ATOM 229 N LYS A 17 -10.469 3.415 0.466 1.00 0.00 N ATOM 230 CA LYS A 17 -10.303 2.404 -0.564 1.00 0.00 C ATOM 231 C LYS A 17 -10.399 1.026 0.074 1.00 0.00 C ATOM 232 O LYS A 17 -10.340 0.893 1.295 1.00 0.00 O ATOM 233 CB LYS A 17 -8.970 2.569 -1.325 1.00 0.00 C ATOM 234 CG LYS A 17 -9.038 3.529 -2.514 1.00 0.00 C ATOM 235 CD LYS A 17 -10.246 3.270 -3.411 1.00 0.00 C ATOM 236 CE LYS A 17 -10.135 1.941 -4.149 1.00 0.00 C ATOM 237 NZ LYS A 17 -10.180 2.126 -5.623 1.00 0.00 N ATOM 0 H LYS A 17 -9.765 3.386 1.204 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.098 2.523 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.210 2.924 -0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.645 1.591 -1.681 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.077 4.554 -2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.126 3.436 -3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.153 3.275 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.340 4.080 -4.135 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.203 1.448 -3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.948 1.284 -3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.102 1.201 -6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.080 2.574 -5.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.390 2.733 -5.921 1.00 0.00 H new ATOM 251 N LYS A 18 -10.564 0.013 -0.753 1.00 0.00 N ATOM 252 CA LYS A 18 -10.754 -1.348 -0.268 1.00 0.00 C ATOM 253 C LYS A 18 -9.405 -2.026 -0.066 1.00 0.00 C ATOM 254 O LYS A 18 -9.288 -3.014 0.655 1.00 0.00 O ATOM 255 CB LYS A 18 -11.618 -2.135 -1.259 1.00 0.00 C ATOM 256 CG LYS A 18 -12.301 -1.251 -2.291 1.00 0.00 C ATOM 257 CD LYS A 18 -13.727 -1.684 -2.550 1.00 0.00 C ATOM 258 CE LYS A 18 -14.004 -1.815 -4.038 1.00 0.00 C ATOM 259 NZ LYS A 18 -13.066 -2.760 -4.702 1.00 0.00 N ATOM 0 H LYS A 18 -10.571 0.103 -1.769 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.267 -1.320 0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.995 -2.867 -1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.376 -2.692 -0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.293 -0.217 -1.946 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.738 -1.280 -3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.914 -2.638 -2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.414 -0.960 -2.113 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -15.028 -2.157 -4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.924 -0.835 -4.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.491 -3.107 -5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.174 -2.271 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.877 -3.564 -4.069 1.00 0.00 H new ATOM 273 N CYS A 19 -8.396 -1.471 -0.713 1.00 0.00 N ATOM 274 CA CYS A 19 -7.027 -1.922 -0.563 1.00 0.00 C ATOM 275 C CYS A 19 -6.113 -0.715 -0.695 1.00 0.00 C ATOM 276 O CYS A 19 -6.357 0.158 -1.533 1.00 0.00 O ATOM 277 CB CYS A 19 -6.695 -2.976 -1.617 1.00 0.00 C ATOM 278 SG CYS A 19 -5.399 -4.147 -1.113 1.00 0.00 S ATOM 0 H CYS A 19 -8.505 -0.691 -1.360 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.887 -2.383 0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.601 -3.534 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.380 -2.473 -2.531 1.00 0.00 H new ATOM 283 N GLN A 20 -5.078 -0.640 0.129 1.00 0.00 N ATOM 284 CA GLN A 20 -4.273 0.570 0.197 1.00 0.00 C ATOM 285 C GLN A 20 -2.786 0.279 0.082 1.00 0.00 C ATOM 286 O GLN A 20 -2.295 -0.722 0.598 1.00 0.00 O ATOM 287 CB GLN A 20 -4.535 1.326 1.506 1.00 0.00 C ATOM 288 CG GLN A 20 -5.624 0.720 2.388 1.00 0.00 C ATOM 289 CD GLN A 20 -6.969 1.395 2.213 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.367 1.733 1.105 1.00 0.00 O ATOM 291 NE2 GLN A 20 -7.680 1.593 3.313 1.00 0.00 N ATOM 0 H GLN A 20 -4.779 -1.391 0.751 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.569 1.186 -0.652 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.607 1.369 2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.810 2.353 1.267 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.723 -0.341 2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.320 0.792 3.432 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.313 1.297 4.218 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.594 2.042 3.255 1.00 0.00 H new ATOM 300 N CYS A 21 -2.076 1.163 -0.610 1.00 0.00 N ATOM 301 CA CYS A 21 -0.623 1.160 -0.585 1.00 0.00 C ATOM 302 C CYS A 21 -0.113 2.589 -0.493 1.00 0.00 C ATOM 303 O CYS A 21 -0.358 3.400 -1.382 1.00 0.00 O ATOM 304 CB CYS A 21 -0.063 0.506 -1.851 1.00 0.00 C ATOM 305 SG CYS A 21 -0.626 -1.204 -2.124 1.00 0.00 S ATOM 0 H CYS A 21 -2.486 1.891 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.292 0.590 0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.345 1.111 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.026 0.513 -1.798 1.00 0.00 H new ATOM 310 N ASP A 22 0.576 2.885 0.595 1.00 0.00 N ATOM 311 CA ASP A 22 1.219 4.179 0.789 1.00 0.00 C ATOM 312 C ASP A 22 2.381 4.010 1.752 1.00 0.00 C ATOM 313 O ASP A 22 2.617 2.907 2.247 1.00 0.00 O ATOM 314 CB ASP A 22 0.216 5.209 1.330 1.00 0.00 C ATOM 315 CG ASP A 22 0.771 6.622 1.370 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.628 6.957 0.528 1.00 0.00 O ATOM 317 OD2 ASP A 22 0.370 7.395 2.263 1.00 0.00 O ATOM 0 H ASP A 22 0.707 2.237 1.371 1.00 0.00 H new ATOM 0 HA ASP A 22 1.588 4.547 -0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.680 5.195 0.709 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.088 4.917 2.335 1.00 0.00 H new ATOM 322 N GLU A 23 3.081 5.093 2.042 1.00 0.00 N ATOM 323 CA GLU A 23 4.013 5.116 3.159 1.00 0.00 C ATOM 324 C GLU A 23 3.228 5.057 4.472 1.00 0.00 C ATOM 325 O GLU A 23 3.788 4.789 5.530 1.00 0.00 O ATOM 326 CB GLU A 23 4.883 6.377 3.118 1.00 0.00 C ATOM 327 CG GLU A 23 4.153 7.607 2.603 1.00 0.00 C ATOM 328 CD GLU A 23 4.454 8.850 3.413 1.00 0.00 C ATOM 329 OE1 GLU A 23 5.620 9.302 3.405 1.00 0.00 O ATOM 330 OE2 GLU A 23 3.525 9.390 4.048 1.00 0.00 O ATOM 0 H GLU A 23 3.023 5.968 1.521 1.00 0.00 H new ATOM 0 HA GLU A 23 4.672 4.251 3.088 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.258 6.581 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.750 6.189 2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.431 7.780 1.563 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.079 7.420 2.619 1.00 0.00 H new ATOM 337 N LEU A 24 1.920 5.322 4.378 1.00 0.00 N ATOM 338 CA LEU A 24 1.016 5.278 5.528 1.00 0.00 C ATOM 339 C LEU A 24 0.414 3.886 5.710 1.00 0.00 C ATOM 340 O LEU A 24 -0.382 3.658 6.626 1.00 0.00 O ATOM 341 CB LEU A 24 -0.119 6.287 5.340 1.00 0.00 C ATOM 342 CG LEU A 24 0.032 7.604 6.097 1.00 0.00 C ATOM 343 CD1 LEU A 24 -1.075 8.570 5.707 1.00 0.00 C ATOM 344 CD2 LEU A 24 0.023 7.365 7.597 1.00 0.00 C ATOM 0 H LEU A 24 1.461 5.573 3.502 1.00 0.00 H new ATOM 0 HA LEU A 24 1.598 5.527 6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.210 6.509 4.277 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.053 5.817 5.649 1.00 0.00 H new ATOM 0 HG LEU A 24 0.991 8.047 5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.953 9.504 6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.024 8.769 4.636 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.043 8.131 5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.132 8.316 8.118 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.919 6.899 7.886 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.850 6.708 7.866 1.00 0.00 H new ATOM 356 N CYS A 25 0.788 2.957 4.837 1.00 0.00 N ATOM 357 CA CYS A 25 0.215 1.615 4.869 1.00 0.00 C ATOM 358 C CYS A 25 0.622 0.883 6.142 1.00 0.00 C ATOM 359 O CYS A 25 -0.093 0.000 6.616 1.00 0.00 O ATOM 360 CB CYS A 25 0.621 0.820 3.618 1.00 0.00 C ATOM 361 SG CYS A 25 1.832 -0.513 3.903 1.00 0.00 S ATOM 0 H CYS A 25 1.480 3.106 4.103 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.871 1.707 4.870 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.276 0.386 3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.034 1.513 2.885 1.00 0.00 H new ATOM 366 N SER A 26 1.752 1.278 6.706 1.00 0.00 N ATOM 367 CA SER A 26 2.247 0.683 7.933 1.00 0.00 C ATOM 368 C SER A 26 1.434 1.162 9.139 1.00 0.00 C ATOM 369 O SER A 26 1.127 0.387 10.047 1.00 0.00 O ATOM 370 CB SER A 26 3.719 1.045 8.100 1.00 0.00 C ATOM 371 OG SER A 26 4.116 1.998 7.120 1.00 0.00 O ATOM 0 H SER A 26 2.347 2.015 6.328 1.00 0.00 H new ATOM 0 HA SER A 26 2.142 -0.400 7.875 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.888 1.450 9.098 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.332 0.148 8.012 1.00 0.00 H new ATOM 0 HG SER A 26 3.719 2.869 7.331 1.00 0.00 H new ATOM 377 N TYR A 27 1.089 2.443 9.127 1.00 0.00 N ATOM 378 CA TYR A 27 0.298 3.057 10.190 1.00 0.00 C ATOM 379 C TYR A 27 -1.092 2.432 10.267 1.00 0.00 C ATOM 380 O TYR A 27 -1.615 2.196 11.352 1.00 0.00 O ATOM 381 CB TYR A 27 0.190 4.570 9.947 1.00 0.00 C ATOM 382 CG TYR A 27 -0.897 5.265 10.743 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.771 5.461 12.112 1.00 0.00 C ATOM 384 CD2 TYR A 27 -2.047 5.737 10.118 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.756 6.103 12.836 1.00 0.00 C ATOM 386 CE2 TYR A 27 -3.036 6.383 10.835 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.889 6.563 12.195 1.00 0.00 C ATOM 388 OH TYR A 27 -3.874 7.209 12.912 1.00 0.00 O ATOM 0 H TYR A 27 1.349 3.088 8.380 1.00 0.00 H new ATOM 0 HA TYR A 27 0.799 2.881 11.142 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.148 5.032 10.186 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.010 4.742 8.886 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.113 5.105 12.620 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.169 5.596 9.054 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.641 6.245 13.900 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.921 6.746 10.333 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.601 7.468 12.308 1.00 0.00 H new ATOM 398 N TYR A 28 -1.685 2.164 9.115 1.00 0.00 N ATOM 399 CA TYR A 28 -3.020 1.586 9.074 1.00 0.00 C ATOM 400 C TYR A 28 -2.966 0.065 9.110 1.00 0.00 C ATOM 401 O TYR A 28 -3.976 -0.591 9.369 1.00 0.00 O ATOM 402 CB TYR A 28 -3.756 2.050 7.822 1.00 0.00 C ATOM 403 CG TYR A 28 -4.503 3.345 8.013 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.734 3.371 8.650 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.968 4.546 7.565 1.00 0.00 C ATOM 406 CE1 TYR A 28 -6.412 4.558 8.838 1.00 0.00 C ATOM 407 CE2 TYR A 28 -4.640 5.738 7.747 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.862 5.738 8.386 1.00 0.00 C ATOM 409 OH TYR A 28 -6.540 6.922 8.577 1.00 0.00 O ATOM 0 H TYR A 28 -1.267 2.336 8.201 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.560 1.928 9.957 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.038 2.169 7.011 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.459 1.276 7.514 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.169 2.448 9.004 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.010 4.547 7.066 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.370 4.562 9.337 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.212 6.664 7.392 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.018 7.662 8.202 1.00 0.00 H new ATOM 419 N GLN A 29 -1.780 -0.483 8.851 1.00 0.00 N ATOM 420 CA GLN A 29 -1.573 -1.931 8.797 1.00 0.00 C ATOM 421 C GLN A 29 -2.543 -2.574 7.809 1.00 0.00 C ATOM 422 O GLN A 29 -3.165 -3.598 8.098 1.00 0.00 O ATOM 423 CB GLN A 29 -1.728 -2.562 10.188 1.00 0.00 C ATOM 424 CG GLN A 29 -1.143 -1.721 11.312 1.00 0.00 C ATOM 425 CD GLN A 29 0.016 -2.398 12.013 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.111 -3.515 12.517 1.00 0.00 O ATOM 427 NE2 GLN A 29 1.159 -1.729 12.043 1.00 0.00 N ATOM 0 H GLN A 29 -0.936 0.062 8.673 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.555 -2.113 8.454 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.787 -2.729 10.385 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.246 -3.539 10.189 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -0.808 -0.766 10.908 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.924 -1.503 12.040 1.00 0.00 H new ATOM 0 HE21 GLN A 29 1.221 -0.806 11.613 1.00 0.00 H new ATOM 0 HE22 GLN A 29 1.977 -2.137 12.496 1.00 0.00 H new ATOM 436 N SER A 30 -2.673 -1.961 6.641 1.00 0.00 N ATOM 437 CA SER A 30 -3.594 -2.447 5.627 1.00 0.00 C ATOM 438 C SER A 30 -3.048 -2.201 4.222 1.00 0.00 C ATOM 439 O SER A 30 -3.547 -1.351 3.487 1.00 0.00 O ATOM 440 CB SER A 30 -4.962 -1.775 5.793 1.00 0.00 C ATOM 441 OG SER A 30 -4.925 -0.762 6.784 1.00 0.00 O ATOM 0 H SER A 30 -2.152 -1.126 6.373 1.00 0.00 H new ATOM 0 HA SER A 30 -3.708 -3.523 5.758 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.275 -1.344 4.842 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.706 -2.524 6.064 1.00 0.00 H new ATOM 0 HG SER A 30 -5.811 -0.351 6.865 1.00 0.00 H new ATOM 447 N CYS A 31 -2.008 -2.932 3.860 1.00 0.00 N ATOM 448 CA CYS A 31 -1.452 -2.848 2.521 1.00 0.00 C ATOM 449 C CYS A 31 -1.752 -4.128 1.747 1.00 0.00 C ATOM 450 O CYS A 31 -1.856 -5.205 2.336 1.00 0.00 O ATOM 451 CB CYS A 31 0.060 -2.603 2.578 1.00 0.00 C ATOM 452 SG CYS A 31 0.680 -2.151 4.235 1.00 0.00 S ATOM 0 H CYS A 31 -1.531 -3.591 4.475 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.916 -2.007 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.576 -3.502 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.315 -1.808 1.877 1.00 0.00 H new ATOM 457 N CYS A 32 -1.911 -4.005 0.438 1.00 0.00 N ATOM 458 CA CYS A 32 -2.195 -5.160 -0.408 1.00 0.00 C ATOM 459 C CYS A 32 -1.026 -6.141 -0.426 1.00 0.00 C ATOM 460 O CYS A 32 0.116 -5.771 -0.146 1.00 0.00 O ATOM 461 CB CYS A 32 -2.509 -4.703 -1.828 1.00 0.00 C ATOM 462 SG CYS A 32 -3.715 -3.345 -1.910 1.00 0.00 S ATOM 0 H CYS A 32 -1.849 -3.119 -0.064 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.061 -5.674 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.585 -4.386 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.891 -5.551 -2.397 1.00 0.00 H new ATOM 467 N THR A 33 -1.314 -7.392 -0.760 1.00 0.00 N ATOM 468 CA THR A 33 -0.284 -8.415 -0.843 1.00 0.00 C ATOM 469 C THR A 33 0.627 -8.173 -2.045 1.00 0.00 C ATOM 470 O THR A 33 1.794 -8.556 -2.048 1.00 0.00 O ATOM 471 CB THR A 33 -0.912 -9.815 -0.943 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.308 -9.742 -0.609 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.210 -10.787 -0.009 1.00 0.00 C ATOM 0 H THR A 33 -2.254 -7.722 -0.978 1.00 0.00 H new ATOM 0 HA THR A 33 0.312 -8.359 0.068 1.00 0.00 H new ATOM 0 HB THR A 33 -0.799 -10.176 -1.965 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.707 -10.635 -0.675 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.670 -11.771 -0.096 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.844 -10.854 -0.279 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.300 -10.434 1.018 1.00 0.00 H new ATOM 481 N ASP A 34 0.085 -7.505 -3.055 1.00 0.00 N ATOM 482 CA ASP A 34 0.829 -7.201 -4.273 1.00 0.00 C ATOM 483 C ASP A 34 1.488 -5.829 -4.161 1.00 0.00 C ATOM 484 O ASP A 34 1.948 -5.261 -5.152 1.00 0.00 O ATOM 485 CB ASP A 34 -0.092 -7.249 -5.501 1.00 0.00 C ATOM 486 CG ASP A 34 -1.525 -6.865 -5.184 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.752 -5.744 -4.686 1.00 0.00 O ATOM 488 OD2 ASP A 34 -2.434 -7.687 -5.429 1.00 0.00 O ATOM 0 H ASP A 34 -0.875 -7.160 -3.055 1.00 0.00 H new ATOM 0 HA ASP A 34 1.605 -7.956 -4.397 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.297 -6.578 -6.266 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.076 -8.255 -5.921 1.00 0.00 H new ATOM 493 N TYR A 35 1.562 -5.323 -2.937 1.00 0.00 N ATOM 494 CA TYR A 35 2.131 -4.011 -2.678 1.00 0.00 C ATOM 495 C TYR A 35 3.635 -4.057 -2.878 1.00 0.00 C ATOM 496 O TYR A 35 4.236 -3.140 -3.429 1.00 0.00 O ATOM 497 CB TYR A 35 1.782 -3.576 -1.249 1.00 0.00 C ATOM 498 CG TYR A 35 2.663 -2.495 -0.663 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.660 -1.209 -1.179 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.480 -2.761 0.427 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.441 -0.216 -0.627 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.270 -1.775 0.982 1.00 0.00 C ATOM 503 CZ TYR A 35 4.248 -0.504 0.453 1.00 0.00 C ATOM 504 OH TYR A 35 5.027 0.482 1.013 1.00 0.00 O ATOM 0 H TYR A 35 1.231 -5.808 -2.103 1.00 0.00 H new ATOM 0 HA TYR A 35 1.714 -3.283 -3.374 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.750 -3.226 -1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.830 -4.450 -0.600 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.034 -0.980 -2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.498 -3.756 0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.421 0.782 -1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.903 -1.999 1.828 1.00 0.00 H new ATOM 0 HH TYR A 35 5.534 0.111 1.765 1.00 0.00 H new ATOM 514 N THR A 36 4.232 -5.144 -2.444 1.00 0.00 N ATOM 515 CA THR A 36 5.659 -5.319 -2.554 1.00 0.00 C ATOM 516 C THR A 36 6.064 -5.599 -3.993 1.00 0.00 C ATOM 517 O THR A 36 7.112 -5.152 -4.451 1.00 0.00 O ATOM 518 CB THR A 36 6.105 -6.463 -1.647 1.00 0.00 C ATOM 519 OG1 THR A 36 4.956 -7.226 -1.250 1.00 0.00 O ATOM 520 CG2 THR A 36 6.792 -5.909 -0.420 1.00 0.00 C ATOM 0 H THR A 36 3.744 -5.926 -2.008 1.00 0.00 H new ATOM 0 HA THR A 36 6.149 -4.397 -2.241 1.00 0.00 H new ATOM 0 HB THR A 36 6.803 -7.102 -2.188 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.569 -7.667 -2.035 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.108 -6.731 0.223 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.664 -5.329 -0.722 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.100 -5.267 0.125 1.00 0.00 H new ATOM 528 N ALA A 37 5.210 -6.323 -4.701 1.00 0.00 N ATOM 529 CA ALA A 37 5.469 -6.697 -6.082 1.00 0.00 C ATOM 530 C ALA A 37 5.392 -5.495 -7.023 1.00 0.00 C ATOM 531 O ALA A 37 6.282 -5.278 -7.848 1.00 0.00 O ATOM 532 CB ALA A 37 4.482 -7.771 -6.514 1.00 0.00 C ATOM 0 H ALA A 37 4.322 -6.666 -4.336 1.00 0.00 H new ATOM 0 HA ALA A 37 6.485 -7.088 -6.140 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.678 -8.050 -7.549 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.594 -8.647 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.466 -7.387 -6.428 1.00 0.00 H new ATOM 538 N GLU A 38 4.327 -4.713 -6.892 1.00 0.00 N ATOM 539 CA GLU A 38 4.075 -3.613 -7.814 1.00 0.00 C ATOM 540 C GLU A 38 4.697 -2.303 -7.339 1.00 0.00 C ATOM 541 O GLU A 38 5.287 -1.567 -8.131 1.00 0.00 O ATOM 542 CB GLU A 38 2.572 -3.434 -8.013 1.00 0.00 C ATOM 543 CG GLU A 38 1.880 -4.675 -8.547 1.00 0.00 C ATOM 544 CD GLU A 38 2.049 -4.836 -10.042 1.00 0.00 C ATOM 545 OE1 GLU A 38 1.278 -4.213 -10.802 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.941 -5.598 -10.468 1.00 0.00 O ATOM 0 H GLU A 38 3.626 -4.820 -6.159 1.00 0.00 H new ATOM 0 HA GLU A 38 4.546 -3.871 -8.763 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.118 -3.155 -7.062 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.401 -2.607 -8.702 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.280 -5.555 -8.043 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.818 -4.626 -8.308 1.00 0.00 H new ATOM 553 N CYS A 39 4.575 -2.007 -6.053 1.00 0.00 N ATOM 554 CA CYS A 39 5.050 -0.731 -5.535 1.00 0.00 C ATOM 555 C CYS A 39 6.546 -0.792 -5.267 1.00 0.00 C ATOM 556 O CYS A 39 7.297 0.054 -5.751 1.00 0.00 O ATOM 557 CB CYS A 39 4.281 -0.344 -4.270 1.00 0.00 C ATOM 558 SG CYS A 39 4.900 1.149 -3.433 1.00 0.00 S ATOM 0 H CYS A 39 4.157 -2.624 -5.356 1.00 0.00 H new ATOM 0 HA CYS A 39 4.870 0.038 -6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.234 -0.191 -4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.317 -1.178 -3.570 1.00 0.00 H new ATOM 563 N LYS A 40 6.968 -1.811 -4.515 1.00 0.00 N ATOM 564 CA LYS A 40 8.385 -2.038 -4.233 1.00 0.00 C ATOM 565 C LYS A 40 9.016 -0.818 -3.556 1.00 0.00 C ATOM 566 O LYS A 40 9.749 -0.060 -4.191 1.00 0.00 O ATOM 567 CB LYS A 40 9.135 -2.376 -5.530 1.00 0.00 C ATOM 568 CG LYS A 40 10.421 -3.166 -5.318 1.00 0.00 C ATOM 569 CD LYS A 40 10.182 -4.671 -5.346 1.00 0.00 C ATOM 570 CE LYS A 40 9.449 -5.116 -6.605 1.00 0.00 C ATOM 571 NZ LYS A 40 10.113 -4.641 -7.852 1.00 0.00 N ATOM 0 H LYS A 40 6.343 -2.495 -4.089 1.00 0.00 H new ATOM 0 HA LYS A 40 8.464 -2.881 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.473 -2.947 -6.181 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.373 -1.449 -6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.141 -2.900 -6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.863 -2.888 -4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.138 -5.190 -5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.603 -4.961 -4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.390 -6.204 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.426 -4.741 -6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.635 -5.054 -8.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.057 -3.604 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.111 -4.934 -7.847 1.00 0.00 H new ATOM 585 N PRO A 41 8.733 -0.616 -2.254 1.00 0.00 N ATOM 586 CA PRO A 41 9.270 0.511 -1.483 1.00 0.00 C ATOM 587 C PRO A 41 10.788 0.651 -1.623 1.00 0.00 C ATOM 588 O PRO A 41 11.294 1.747 -1.869 1.00 0.00 O ATOM 589 CB PRO A 41 8.888 0.184 -0.029 1.00 0.00 C ATOM 590 CG PRO A 41 8.370 -1.219 -0.049 1.00 0.00 C ATOM 591 CD PRO A 41 7.856 -1.457 -1.436 1.00 0.00 C ATOM 0 HA PRO A 41 8.867 1.461 -1.834 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.751 0.273 0.631 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.131 0.875 0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.159 -1.928 0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.578 -1.352 0.688 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.924 -2.508 -1.718 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.810 -1.168 -1.535 1.00 0.00 H new ATOM 599 N GLN A 42 11.500 -0.465 -1.431 1.00 0.00 N ATOM 600 CA GLN A 42 12.958 -0.538 -1.629 1.00 0.00 C ATOM 601 C GLN A 42 13.737 0.208 -0.542 1.00 0.00 C ATOM 602 O GLN A 42 14.955 0.052 -0.427 1.00 0.00 O ATOM 603 CB GLN A 42 13.346 -0.016 -3.017 1.00 0.00 C ATOM 604 CG GLN A 42 14.579 -0.688 -3.601 1.00 0.00 C ATOM 605 CD GLN A 42 15.358 0.225 -4.526 1.00 0.00 C ATOM 606 OE1 GLN A 42 14.784 1.066 -5.217 1.00 0.00 O ATOM 607 NE2 GLN A 42 16.672 0.064 -4.554 1.00 0.00 N ATOM 0 H GLN A 42 11.083 -1.347 -1.133 1.00 0.00 H new ATOM 0 HA GLN A 42 13.231 -1.591 -1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.507 -0.162 -3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 42 13.523 1.058 -2.955 1.00 0.00 H new ATOM 0 HG2 GLN A 42 15.228 -1.016 -2.789 1.00 0.00 H new ATOM 0 HG3 GLN A 42 14.277 -1.581 -4.148 1.00 0.00 H new ATOM 0 HE21 GLN A 42 17.112 -0.644 -3.966 1.00 0.00 H new ATOM 0 HE22 GLN A 42 17.245 0.648 -5.163 1.00 0.00 H new ATOM 616 N VAL A 43 13.039 1.001 0.257 1.00 0.00 N ATOM 617 CA VAL A 43 13.671 1.762 1.327 1.00 0.00 C ATOM 618 C VAL A 43 14.288 0.824 2.357 1.00 0.00 C ATOM 619 O VAL A 43 13.598 -0.011 2.940 1.00 0.00 O ATOM 620 CB VAL A 43 12.671 2.702 2.035 1.00 0.00 C ATOM 621 CG1 VAL A 43 13.392 3.619 3.013 1.00 0.00 C ATOM 622 CG2 VAL A 43 11.880 3.517 1.020 1.00 0.00 C ATOM 0 H VAL A 43 12.030 1.135 0.185 1.00 0.00 H new ATOM 0 HA VAL A 43 14.449 2.371 0.867 1.00 0.00 H new ATOM 0 HB VAL A 43 11.969 2.086 2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.668 4.272 3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 43 13.903 3.019 3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 43 14.122 4.224 2.474 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.182 4.171 1.543 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.565 4.120 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.325 2.844 0.366 1.00 0.00 H new ATOM 632 N THR A 44 15.589 0.953 2.560 1.00 0.00 N ATOM 633 CA THR A 44 16.297 0.140 3.534 1.00 0.00 C ATOM 634 C THR A 44 16.937 1.024 4.600 1.00 0.00 C ATOM 635 O THR A 44 17.472 2.089 4.289 1.00 0.00 O ATOM 636 CB THR A 44 17.386 -0.715 2.859 1.00 0.00 C ATOM 637 OG1 THR A 44 17.250 -0.643 1.430 1.00 0.00 O ATOM 638 CG2 THR A 44 17.297 -2.163 3.313 1.00 0.00 C ATOM 0 H THR A 44 16.179 1.618 2.059 1.00 0.00 H new ATOM 0 HA THR A 44 15.570 -0.524 4.000 1.00 0.00 H new ATOM 0 HB THR A 44 18.360 -0.322 3.150 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.946 -1.188 1.007 1.00 0.00 H new ATOM 0 HG21 THR A 44 18.076 -2.747 2.823 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.431 -2.214 4.394 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.320 -2.568 3.049 1.00 0.00 H new ATOM 646 N ARG A 45 16.862 0.591 5.853 1.00 0.00 N ATOM 647 CA ARG A 45 17.458 1.334 6.954 1.00 0.00 C ATOM 648 C ARG A 45 17.893 0.383 8.067 1.00 0.00 C ATOM 649 O ARG A 45 17.059 -0.262 8.709 1.00 0.00 O ATOM 650 CB ARG A 45 16.470 2.368 7.502 1.00 0.00 C ATOM 651 CG ARG A 45 17.006 3.151 8.691 1.00 0.00 C ATOM 652 CD ARG A 45 16.470 4.571 8.715 1.00 0.00 C ATOM 653 NE ARG A 45 17.068 5.405 7.673 1.00 0.00 N ATOM 654 CZ ARG A 45 16.414 6.381 7.038 1.00 0.00 C ATOM 655 NH1 ARG A 45 15.143 6.631 7.335 1.00 0.00 N ATOM 656 NH2 ARG A 45 17.030 7.094 6.103 1.00 0.00 N ATOM 0 H ARG A 45 16.394 -0.272 6.131 1.00 0.00 H new ATOM 0 HA ARG A 45 18.337 1.857 6.577 1.00 0.00 H new ATOM 0 HB2 ARG A 45 16.208 3.065 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 45 15.551 1.860 7.796 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.731 2.643 9.615 1.00 0.00 H new ATOM 0 HG3 ARG A 45 18.095 3.174 8.651 1.00 0.00 H new ATOM 0 HD2 ARG A 45 15.388 4.551 8.586 1.00 0.00 H new ATOM 0 HD3 ARG A 45 16.666 5.015 9.691 1.00 0.00 H new ATOM 0 HE ARG A 45 18.040 5.231 7.417 1.00 0.00 H new ATOM 0 HH11 ARG A 45 14.667 6.078 8.048 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.643 7.376 6.850 1.00 0.00 H new ATOM 0 HH21 ARG A 45 18.003 6.896 5.869 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.530 7.839 5.618 1.00 0.00 H new ATOM 670 N GLY A 46 19.193 0.290 8.282 1.00 0.00 N ATOM 671 CA GLY A 46 19.708 -0.548 9.342 1.00 0.00 C ATOM 672 C GLY A 46 20.869 0.105 10.053 1.00 0.00 C ATOM 673 O GLY A 46 20.717 1.169 10.658 1.00 0.00 O ATOM 0 H GLY A 46 19.904 0.781 7.740 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.914 -0.759 10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.026 -1.505 8.928 1.00 0.00 H new ATOM 677 N ASP A 47 22.034 -0.516 9.960 1.00 0.00 N ATOM 678 CA ASP A 47 23.241 0.006 10.580 1.00 0.00 C ATOM 679 C ASP A 47 24.454 -0.550 9.864 1.00 0.00 C ATOM 680 O ASP A 47 24.564 -1.793 9.762 1.00 0.00 O ATOM 681 CB ASP A 47 23.295 -0.359 12.065 1.00 0.00 C ATOM 682 CG ASP A 47 24.402 0.369 12.801 1.00 0.00 C ATOM 683 OD1 ASP A 47 25.557 -0.103 12.777 1.00 0.00 O ATOM 684 OD2 ASP A 47 24.117 1.417 13.419 1.00 0.00 O ATOM 0 H ASP A 47 22.169 -1.392 9.455 1.00 0.00 H new ATOM 0 HA ASP A 47 23.234 1.093 10.500 1.00 0.00 H new ATOM 0 HB2 ASP A 47 22.338 -0.122 12.529 1.00 0.00 H new ATOM 0 HB3 ASP A 47 23.441 -1.434 12.167 1.00 0.00 H new TER 689 ASP A 47