USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=14 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+ -142:sc= 1.16 (180deg=0.988) USER MOD Single : A 2 GLN : amide:sc= -0.141 K(o=-0.14,f=-2.1!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.154 USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0165) USER MOD Single : A 10 THR OG1 : rot 67:sc= 0.37 USER MOD Single : A 14 ASN : amide:sc= -0.992 K(o=-0.99,f=-0.085) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -112:sc= 1.27 (180deg=-0.804) USER MOD Single : A 20 GLN : amide:sc= 0.164 K(o=0.16,f=-2.9) USER MOD Single : A 26 SER OG : rot 180:sc= 0.163 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 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0479 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 35 TYR OH : rot 56:sc= 1.12 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= 1.28 (180deg=1.16) USER MOD Single : A 42 GLN : amide:sc= -0.543 K(o=-0.54,f=-0.018) USER MOD Single : A 44 THR OG1 : rot -76:sc= 0.132 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.806 -8.106 -6.800 1.00 0.00 N ATOM 2 CA ASP A 1 -11.467 -8.706 -6.989 1.00 0.00 C ATOM 3 C ASP A 1 -10.461 -7.650 -7.415 1.00 0.00 C ATOM 4 O ASP A 1 -9.337 -7.612 -6.910 1.00 0.00 O ATOM 5 CB ASP A 1 -11.507 -9.810 -8.043 1.00 0.00 C ATOM 6 CG ASP A 1 -10.115 -10.270 -8.433 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.538 -11.106 -7.707 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.587 -9.793 -9.463 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.272 -8.548 -5.982 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.708 -7.084 -6.632 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.380 -8.263 -7.653 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.162 -9.134 -6.034 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.075 -10.657 -7.660 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.031 -9.449 -8.928 1.00 0.00 H new ATOM 15 N GLN A 2 -10.878 -6.780 -8.331 1.00 0.00 N ATOM 16 CA GLN A 2 -9.986 -5.785 -8.916 1.00 0.00 C ATOM 17 C GLN A 2 -9.747 -4.608 -7.968 1.00 0.00 C ATOM 18 O GLN A 2 -9.913 -3.443 -8.340 1.00 0.00 O ATOM 19 CB GLN A 2 -10.552 -5.288 -10.244 1.00 0.00 C ATOM 20 CG GLN A 2 -10.320 -6.254 -11.392 1.00 0.00 C ATOM 21 CD GLN A 2 -11.448 -7.254 -11.556 1.00 0.00 C ATOM 22 OE1 GLN A 2 -12.563 -7.033 -11.084 1.00 0.00 O ATOM 23 NE2 GLN A 2 -11.169 -8.357 -12.227 1.00 0.00 N ATOM 0 H GLN A 2 -11.834 -6.745 -8.685 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.024 -6.266 -9.092 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.623 -5.116 -10.133 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.098 -4.328 -10.488 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.203 -5.690 -12.317 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.386 -6.791 -11.226 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.232 -8.502 -12.602 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.891 -9.063 -12.370 1.00 0.00 H new ATOM 32 N GLU A 3 -9.356 -4.926 -6.747 1.00 0.00 N ATOM 33 CA GLU A 3 -8.969 -3.923 -5.770 1.00 0.00 C ATOM 34 C GLU A 3 -7.491 -4.086 -5.451 1.00 0.00 C ATOM 35 O GLU A 3 -6.991 -3.558 -4.461 1.00 0.00 O ATOM 36 CB GLU A 3 -9.808 -4.033 -4.488 1.00 0.00 C ATOM 37 CG GLU A 3 -10.359 -5.426 -4.212 1.00 0.00 C ATOM 38 CD GLU A 3 -11.845 -5.527 -4.479 1.00 0.00 C ATOM 39 OE1 GLU A 3 -12.639 -5.253 -3.556 1.00 0.00 O ATOM 40 OE2 GLU A 3 -12.225 -5.869 -5.616 1.00 0.00 O ATOM 0 H GLU A 3 -9.298 -5.885 -6.405 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.150 -2.935 -6.193 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.196 -3.723 -3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.641 -3.333 -4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.832 -6.151 -4.833 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.161 -5.692 -3.174 1.00 0.00 H new ATOM 47 N SER A 4 -6.803 -4.813 -6.323 1.00 0.00 N ATOM 48 CA SER A 4 -5.390 -5.094 -6.171 1.00 0.00 C ATOM 49 C SER A 4 -4.581 -3.807 -6.238 1.00 0.00 C ATOM 50 O SER A 4 -5.079 -2.768 -6.677 1.00 0.00 O ATOM 51 CB SER A 4 -4.960 -6.048 -7.283 1.00 0.00 C ATOM 52 OG SER A 4 -5.946 -6.090 -8.308 1.00 0.00 O ATOM 0 H SER A 4 -7.217 -5.225 -7.159 1.00 0.00 H new ATOM 0 HA SER A 4 -5.210 -5.554 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.006 -5.725 -7.700 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.807 -7.047 -6.875 1.00 0.00 H new ATOM 0 HG SER A 4 -5.657 -6.704 -9.015 1.00 0.00 H new ATOM 58 N CYS A 5 -3.342 -3.872 -5.807 1.00 0.00 N ATOM 59 CA CYS A 5 -2.494 -2.699 -5.793 1.00 0.00 C ATOM 60 C CYS A 5 -1.695 -2.580 -7.076 1.00 0.00 C ATOM 61 O CYS A 5 -1.050 -3.531 -7.509 1.00 0.00 O ATOM 62 CB CYS A 5 -1.563 -2.730 -4.591 1.00 0.00 C ATOM 63 SG CYS A 5 -2.161 -1.722 -3.203 1.00 0.00 S ATOM 0 H CYS A 5 -2.898 -4.723 -5.462 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.138 -1.823 -5.717 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.442 -3.761 -4.258 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.578 -2.375 -4.893 1.00 0.00 H new ATOM 68 N LYS A 6 -1.769 -1.412 -7.693 1.00 0.00 N ATOM 69 CA LYS A 6 -0.989 -1.125 -8.879 1.00 0.00 C ATOM 70 C LYS A 6 -0.261 0.206 -8.712 1.00 0.00 C ATOM 71 O LYS A 6 0.760 0.282 -8.033 1.00 0.00 O ATOM 72 CB LYS A 6 -1.893 -1.089 -10.111 1.00 0.00 C ATOM 73 CG LYS A 6 -1.960 -2.412 -10.847 1.00 0.00 C ATOM 74 CD LYS A 6 -3.342 -3.031 -10.753 1.00 0.00 C ATOM 75 CE LYS A 6 -3.256 -4.521 -10.463 1.00 0.00 C ATOM 76 NZ LYS A 6 -2.550 -5.264 -11.545 1.00 0.00 N ATOM 0 H LYS A 6 -2.367 -0.644 -7.387 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.250 -1.914 -9.017 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.899 -0.800 -9.806 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.533 -0.319 -10.794 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.698 -2.261 -11.894 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.223 -3.099 -10.431 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.912 -2.537 -9.967 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.880 -2.870 -11.687 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.735 -4.676 -9.518 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.261 -4.925 -10.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.603 -6.285 -11.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.000 -5.057 -12.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.553 -4.969 -11.575 1.00 0.00 H new ATOM 90 N GLY A 7 -0.824 1.264 -9.286 1.00 0.00 N ATOM 91 CA GLY A 7 -0.182 2.563 -9.233 1.00 0.00 C ATOM 92 C GLY A 7 -0.662 3.413 -8.072 1.00 0.00 C ATOM 93 O GLY A 7 -0.275 4.572 -7.953 1.00 0.00 O ATOM 0 H GLY A 7 -1.713 1.245 -9.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.897 2.426 -9.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.369 3.093 -10.167 1.00 0.00 H new ATOM 97 N ARG A 8 -1.475 2.825 -7.197 1.00 0.00 N ATOM 98 CA ARG A 8 -2.070 3.554 -6.076 1.00 0.00 C ATOM 99 C ARG A 8 -1.116 3.561 -4.893 1.00 0.00 C ATOM 100 O ARG A 8 -1.507 3.298 -3.762 1.00 0.00 O ATOM 101 CB ARG A 8 -3.411 2.923 -5.669 1.00 0.00 C ATOM 102 CG ARG A 8 -3.309 1.455 -5.263 1.00 0.00 C ATOM 103 CD ARG A 8 -4.514 1.011 -4.442 1.00 0.00 C ATOM 104 NE ARG A 8 -5.315 0.009 -5.145 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.316 0.302 -5.975 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.689 1.563 -6.165 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.952 -0.673 -6.612 1.00 0.00 N ATOM 0 H ARG A 8 -1.739 1.841 -7.242 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.254 4.581 -6.391 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.831 3.491 -4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.110 3.012 -6.501 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.229 0.835 -6.156 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.398 1.300 -4.685 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.174 0.602 -3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.136 1.877 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.094 -0.975 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.208 2.317 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.456 1.777 -6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.675 -1.644 -6.466 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.718 -0.452 -7.248 1.00 0.00 H new ATOM 121 N CYS A 9 0.140 3.844 -5.178 1.00 0.00 N ATOM 122 CA CYS A 9 1.167 3.916 -4.153 1.00 0.00 C ATOM 123 C CYS A 9 2.005 5.170 -4.357 1.00 0.00 C ATOM 124 O CYS A 9 3.105 5.305 -3.822 1.00 0.00 O ATOM 125 CB CYS A 9 2.053 2.673 -4.213 1.00 0.00 C ATOM 126 SG CYS A 9 2.898 2.273 -2.648 1.00 0.00 S ATOM 0 H CYS A 9 0.478 4.030 -6.122 1.00 0.00 H new ATOM 0 HA CYS A 9 0.694 3.960 -3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.442 1.821 -4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.803 2.814 -4.991 1.00 0.00 H new ATOM 131 N THR A 10 1.468 6.096 -5.137 1.00 0.00 N ATOM 132 CA THR A 10 2.187 7.310 -5.483 1.00 0.00 C ATOM 133 C THR A 10 1.370 8.541 -5.111 1.00 0.00 C ATOM 134 O THR A 10 1.904 9.542 -4.635 1.00 0.00 O ATOM 135 CB THR A 10 2.510 7.337 -6.988 1.00 0.00 C ATOM 136 OG1 THR A 10 2.088 6.107 -7.600 1.00 0.00 O ATOM 137 CG2 THR A 10 4.001 7.531 -7.214 1.00 0.00 C ATOM 0 H THR A 10 0.535 6.028 -5.543 1.00 0.00 H new ATOM 0 HA THR A 10 3.120 7.322 -4.920 1.00 0.00 H new ATOM 0 HB THR A 10 1.975 8.173 -7.440 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.110 6.051 -7.581 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.208 7.547 -8.284 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.317 8.475 -6.769 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.549 6.710 -6.751 1.00 0.00 H new ATOM 145 N GLU A 11 0.066 8.440 -5.313 1.00 0.00 N ATOM 146 CA GLU A 11 -0.856 9.526 -5.017 1.00 0.00 C ATOM 147 C GLU A 11 -1.038 9.687 -3.513 1.00 0.00 C ATOM 148 O GLU A 11 -1.351 10.773 -3.023 1.00 0.00 O ATOM 149 CB GLU A 11 -2.203 9.250 -5.692 1.00 0.00 C ATOM 150 CG GLU A 11 -2.839 7.936 -5.283 1.00 0.00 C ATOM 151 CD GLU A 11 -2.448 6.826 -6.224 1.00 0.00 C ATOM 152 OE1 GLU A 11 -1.292 6.354 -6.129 1.00 0.00 O ATOM 153 OE2 GLU A 11 -3.274 6.446 -7.078 1.00 0.00 O ATOM 0 H GLU A 11 -0.383 7.604 -5.686 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.442 10.456 -5.406 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.889 10.063 -5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.064 9.254 -6.773 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.533 7.681 -4.268 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.924 8.042 -5.272 1.00 0.00 H new ATOM 160 N GLY A 12 -0.841 8.597 -2.788 1.00 0.00 N ATOM 161 CA GLY A 12 -0.991 8.617 -1.353 1.00 0.00 C ATOM 162 C GLY A 12 -1.939 7.543 -0.877 1.00 0.00 C ATOM 163 O GLY A 12 -2.557 6.850 -1.688 1.00 0.00 O ATOM 0 H GLY A 12 -0.577 7.691 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.017 8.478 -0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.360 9.593 -1.039 1.00 0.00 H new ATOM 167 N PHE A 13 -2.067 7.412 0.430 1.00 0.00 N ATOM 168 CA PHE A 13 -2.895 6.371 1.019 1.00 0.00 C ATOM 169 C PHE A 13 -4.373 6.619 0.748 1.00 0.00 C ATOM 170 O PHE A 13 -4.939 7.621 1.192 1.00 0.00 O ATOM 171 CB PHE A 13 -2.648 6.292 2.529 1.00 0.00 C ATOM 172 CG PHE A 13 -3.129 5.015 3.154 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.467 4.843 3.465 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.244 3.988 3.439 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.916 3.672 4.037 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.687 2.813 4.012 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.025 2.655 4.315 1.00 0.00 C ATOM 0 H PHE A 13 -1.606 8.017 1.110 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.620 5.423 0.557 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.580 6.399 2.719 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.144 7.133 3.014 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.169 5.637 3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.195 4.108 3.210 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.964 3.550 4.267 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.988 2.018 4.223 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.373 1.739 4.768 1.00 0.00 H new ATOM 187 N ASN A 14 -4.990 5.712 0.004 1.00 0.00 N ATOM 188 CA ASN A 14 -6.437 5.719 -0.150 1.00 0.00 C ATOM 189 C ASN A 14 -7.067 5.094 1.076 1.00 0.00 C ATOM 190 O ASN A 14 -7.146 3.878 1.184 1.00 0.00 O ATOM 191 CB ASN A 14 -6.879 4.921 -1.376 1.00 0.00 C ATOM 192 CG ASN A 14 -7.936 5.627 -2.214 1.00 0.00 C ATOM 193 OD1 ASN A 14 -8.073 5.353 -3.407 1.00 0.00 O ATOM 194 ND2 ASN A 14 -8.698 6.529 -1.609 1.00 0.00 N ATOM 0 H ASN A 14 -4.513 4.965 -0.501 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.755 6.754 -0.275 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.009 4.718 -2.000 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.270 3.957 -1.050 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.423 7.019 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.559 6.733 -0.619 1.00 0.00 H new ATOM 201 N VAL A 15 -7.507 5.919 1.999 1.00 0.00 N ATOM 202 CA VAL A 15 -8.127 5.417 3.215 1.00 0.00 C ATOM 203 C VAL A 15 -9.577 5.040 2.933 1.00 0.00 C ATOM 204 O VAL A 15 -10.285 4.531 3.800 1.00 0.00 O ATOM 205 CB VAL A 15 -8.067 6.435 4.379 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.679 5.742 5.676 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.097 7.570 4.078 1.00 0.00 C ATOM 0 H VAL A 15 -7.450 6.935 1.937 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.562 4.539 3.528 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.062 6.865 4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.642 6.474 6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.417 4.976 5.914 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.699 5.278 5.562 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.080 8.266 4.917 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.098 7.163 3.924 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.418 8.094 3.178 1.00 0.00 H new ATOM 217 N ASP A 16 -10.005 5.287 1.698 1.00 0.00 N ATOM 218 CA ASP A 16 -11.358 4.964 1.277 1.00 0.00 C ATOM 219 C ASP A 16 -11.358 3.974 0.118 1.00 0.00 C ATOM 220 O ASP A 16 -12.039 4.170 -0.887 1.00 0.00 O ATOM 221 CB ASP A 16 -12.120 6.229 0.878 1.00 0.00 C ATOM 222 CG ASP A 16 -13.625 6.030 0.901 1.00 0.00 C ATOM 223 OD1 ASP A 16 -14.199 5.942 2.005 1.00 0.00 O ATOM 224 OD2 ASP A 16 -14.241 5.957 -0.183 1.00 0.00 O ATOM 0 H ASP A 16 -9.429 5.712 0.971 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.860 4.500 2.126 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -11.853 7.040 1.556 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.812 6.535 -0.122 1.00 0.00 H new ATOM 229 N LYS A 17 -10.567 2.926 0.242 1.00 0.00 N ATOM 230 CA LYS A 17 -10.619 1.826 -0.703 1.00 0.00 C ATOM 231 C LYS A 17 -10.713 0.502 0.046 1.00 0.00 C ATOM 232 O LYS A 17 -10.606 0.467 1.273 1.00 0.00 O ATOM 233 CB LYS A 17 -9.397 1.839 -1.624 1.00 0.00 C ATOM 234 CG LYS A 17 -9.727 2.211 -3.060 1.00 0.00 C ATOM 235 CD LYS A 17 -10.763 1.269 -3.657 1.00 0.00 C ATOM 236 CE LYS A 17 -11.107 1.643 -5.091 1.00 0.00 C ATOM 237 NZ LYS A 17 -12.423 2.330 -5.187 1.00 0.00 N ATOM 0 H LYS A 17 -9.880 2.812 0.988 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.507 1.943 -1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.664 2.545 -1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.930 0.854 -1.610 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.101 3.234 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.819 2.183 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.384 0.247 -3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.667 1.291 -3.049 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.329 2.292 -5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.122 0.744 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.619 2.567 -6.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.170 1.702 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.402 3.202 -4.620 1.00 0.00 H new ATOM 251 N LYS A 18 -10.931 -0.579 -0.695 1.00 0.00 N ATOM 252 CA LYS A 18 -11.020 -1.912 -0.103 1.00 0.00 C ATOM 253 C LYS A 18 -9.626 -2.461 0.166 1.00 0.00 C ATOM 254 O LYS A 18 -9.440 -3.350 0.995 1.00 0.00 O ATOM 255 CB LYS A 18 -11.782 -2.863 -1.030 1.00 0.00 C ATOM 256 CG LYS A 18 -12.997 -2.236 -1.693 1.00 0.00 C ATOM 257 CD LYS A 18 -12.802 -2.101 -3.191 1.00 0.00 C ATOM 258 CE LYS A 18 -14.127 -2.144 -3.933 1.00 0.00 C ATOM 259 NZ LYS A 18 -14.556 -3.536 -4.226 1.00 0.00 N ATOM 0 H LYS A 18 -11.050 -0.560 -1.708 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.562 -1.833 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.103 -3.222 -1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.102 -3.734 -0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.878 -2.846 -1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.184 -1.254 -1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.292 -1.162 -3.409 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.158 -2.904 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.892 -1.647 -3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.038 -1.588 -4.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.516 -3.703 -5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.923 -4.204 -3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.530 -3.677 -3.890 1.00 0.00 H new ATOM 273 N CYS A 19 -8.656 -1.913 -0.547 1.00 0.00 N ATOM 274 CA CYS A 19 -7.269 -2.309 -0.409 1.00 0.00 C ATOM 275 C CYS A 19 -6.378 -1.109 -0.705 1.00 0.00 C ATOM 276 O CYS A 19 -6.641 -0.348 -1.643 1.00 0.00 O ATOM 277 CB CYS A 19 -6.963 -3.467 -1.356 1.00 0.00 C ATOM 278 SG CYS A 19 -5.651 -4.580 -0.768 1.00 0.00 S ATOM 0 H CYS A 19 -8.811 -1.180 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.076 -2.647 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.873 -4.046 -1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.674 -3.062 -2.326 1.00 0.00 H new ATOM 283 N GLN A 20 -5.328 -0.937 0.088 1.00 0.00 N ATOM 284 CA GLN A 20 -4.562 0.301 0.062 1.00 0.00 C ATOM 285 C GLN A 20 -3.064 0.050 -0.052 1.00 0.00 C ATOM 286 O GLN A 20 -2.561 -0.987 0.379 1.00 0.00 O ATOM 287 CB GLN A 20 -4.838 1.130 1.323 1.00 0.00 C ATOM 288 CG GLN A 20 -5.764 0.466 2.341 1.00 0.00 C ATOM 289 CD GLN A 20 -7.240 0.629 2.013 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.606 1.186 0.981 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.099 0.137 2.892 1.00 0.00 N ATOM 0 H GLN A 20 -4.990 -1.633 0.752 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.883 0.850 -0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.888 1.352 1.809 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.274 2.083 1.025 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.527 -0.597 2.397 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.570 0.888 3.327 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.758 -0.319 3.738 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.102 0.214 2.723 1.00 0.00 H new ATOM 300 N CYS A 21 -2.354 1.010 -0.645 1.00 0.00 N ATOM 301 CA CYS A 21 -0.896 0.981 -0.673 1.00 0.00 C ATOM 302 C CYS A 21 -0.330 2.385 -0.515 1.00 0.00 C ATOM 303 O CYS A 21 -0.629 3.275 -1.300 1.00 0.00 O ATOM 304 CB CYS A 21 -0.396 0.393 -1.994 1.00 0.00 C ATOM 305 SG CYS A 21 -0.504 -1.420 -2.084 1.00 0.00 S ATOM 0 H CYS A 21 -2.768 1.817 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.559 0.357 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.974 0.822 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.641 0.693 -2.144 1.00 0.00 H new ATOM 310 N ASP A 22 0.455 2.590 0.523 1.00 0.00 N ATOM 311 CA ASP A 22 1.218 3.818 0.670 1.00 0.00 C ATOM 312 C ASP A 22 2.441 3.552 1.526 1.00 0.00 C ATOM 313 O ASP A 22 2.637 2.433 1.997 1.00 0.00 O ATOM 314 CB ASP A 22 0.366 4.920 1.296 1.00 0.00 C ATOM 315 CG ASP A 22 0.992 6.291 1.148 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.678 6.534 0.135 1.00 0.00 O ATOM 317 OD2 ASP A 22 0.829 7.115 2.064 1.00 0.00 O ATOM 0 H ASP A 22 0.583 1.920 1.282 1.00 0.00 H new ATOM 0 HA ASP A 22 1.531 4.156 -0.318 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.619 4.922 0.830 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.218 4.704 2.354 1.00 0.00 H new ATOM 322 N GLU A 23 3.238 4.579 1.762 1.00 0.00 N ATOM 323 CA GLU A 23 4.272 4.510 2.779 1.00 0.00 C ATOM 324 C GLU A 23 3.611 4.432 4.154 1.00 0.00 C ATOM 325 O GLU A 23 4.199 3.950 5.122 1.00 0.00 O ATOM 326 CB GLU A 23 5.192 5.729 2.698 1.00 0.00 C ATOM 327 CG GLU A 23 4.446 7.051 2.591 1.00 0.00 C ATOM 328 CD GLU A 23 5.377 8.230 2.420 1.00 0.00 C ATOM 329 OE1 GLU A 23 6.458 8.234 3.038 1.00 0.00 O ATOM 330 OE2 GLU A 23 5.033 9.160 1.663 1.00 0.00 O ATOM 0 H GLU A 23 3.189 5.468 1.265 1.00 0.00 H new ATOM 0 HA GLU A 23 4.881 3.621 2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.829 5.752 3.582 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.848 5.621 1.835 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.759 7.009 1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.841 7.197 3.486 1.00 0.00 H new ATOM 337 N LEU A 24 2.364 4.900 4.217 1.00 0.00 N ATOM 338 CA LEU A 24 1.566 4.840 5.437 1.00 0.00 C ATOM 339 C LEU A 24 0.853 3.497 5.562 1.00 0.00 C ATOM 340 O LEU A 24 -0.065 3.347 6.370 1.00 0.00 O ATOM 341 CB LEU A 24 0.527 5.961 5.457 1.00 0.00 C ATOM 342 CG LEU A 24 1.097 7.376 5.415 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.003 8.372 5.083 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.756 7.726 6.739 1.00 0.00 C ATOM 0 H LEU A 24 1.883 5.329 3.427 1.00 0.00 H new ATOM 0 HA LEU A 24 2.248 4.960 6.279 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.141 5.830 4.606 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.079 5.857 6.357 1.00 0.00 H new ATOM 0 HG LEU A 24 1.856 7.422 4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.422 9.378 5.056 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.425 8.131 4.110 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.776 8.324 5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.156 8.739 6.690 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.019 7.666 7.540 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.566 7.025 6.939 1.00 0.00 H new ATOM 356 N CYS A 25 1.270 2.525 4.761 1.00 0.00 N ATOM 357 CA CYS A 25 0.682 1.194 4.812 1.00 0.00 C ATOM 358 C CYS A 25 0.894 0.575 6.190 1.00 0.00 C ATOM 359 O CYS A 25 -0.002 -0.068 6.731 1.00 0.00 O ATOM 360 CB CYS A 25 1.274 0.303 3.713 1.00 0.00 C ATOM 361 SG CYS A 25 2.081 -1.219 4.308 1.00 0.00 S ATOM 0 H CYS A 25 2.012 2.634 4.070 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.391 1.278 4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.478 0.028 3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.001 0.885 3.147 1.00 0.00 H new ATOM 366 N SER A 26 2.073 0.801 6.757 1.00 0.00 N ATOM 367 CA SER A 26 2.404 0.316 8.088 1.00 0.00 C ATOM 368 C SER A 26 1.692 1.139 9.157 1.00 0.00 C ATOM 369 O SER A 26 1.431 0.654 10.257 1.00 0.00 O ATOM 370 CB SER A 26 3.916 0.393 8.278 1.00 0.00 C ATOM 371 OG SER A 26 4.521 1.031 7.162 1.00 0.00 O ATOM 0 H SER A 26 2.824 1.325 6.307 1.00 0.00 H new ATOM 0 HA SER A 26 2.072 -0.717 8.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.147 0.944 9.190 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.326 -0.610 8.399 1.00 0.00 H new ATOM 0 HG SER A 26 5.491 1.076 7.297 1.00 0.00 H new ATOM 377 N TYR A 27 1.379 2.385 8.808 1.00 0.00 N ATOM 378 CA TYR A 27 0.718 3.310 9.721 1.00 0.00 C ATOM 379 C TYR A 27 -0.706 2.852 10.016 1.00 0.00 C ATOM 380 O TYR A 27 -1.126 2.809 11.171 1.00 0.00 O ATOM 381 CB TYR A 27 0.717 4.716 9.112 1.00 0.00 C ATOM 382 CG TYR A 27 -0.125 5.736 9.852 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.281 6.249 11.074 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.319 6.196 9.313 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.477 7.194 11.740 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.087 7.137 9.971 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.661 7.633 11.185 1.00 0.00 C ATOM 388 OH TYR A 27 -2.413 8.581 11.845 1.00 0.00 O ATOM 0 H TYR A 27 1.576 2.779 7.888 1.00 0.00 H new ATOM 0 HA TYR A 27 1.265 3.329 10.664 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.744 5.078 9.070 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.360 4.650 8.084 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.205 5.905 11.513 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.654 5.811 8.361 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.144 7.586 12.690 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.014 7.482 9.538 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.216 8.784 11.322 1.00 0.00 H new ATOM 398 N TYR A 28 -1.445 2.511 8.967 1.00 0.00 N ATOM 399 CA TYR A 28 -2.810 2.031 9.125 1.00 0.00 C ATOM 400 C TYR A 28 -2.832 0.515 9.278 1.00 0.00 C ATOM 401 O TYR A 28 -3.828 -0.056 9.719 1.00 0.00 O ATOM 402 CB TYR A 28 -3.667 2.416 7.914 1.00 0.00 C ATOM 403 CG TYR A 28 -3.931 3.900 7.767 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.908 4.533 8.525 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.219 4.661 6.851 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.163 5.885 8.376 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.466 6.013 6.697 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.439 6.620 7.461 1.00 0.00 C ATOM 409 OH TYR A 28 -4.688 7.966 7.308 1.00 0.00 O ATOM 0 H TYR A 28 -1.122 2.558 8.001 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.219 2.496 10.022 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.175 2.058 7.010 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.623 1.897 7.983 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.478 3.961 9.242 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.458 4.189 6.247 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.926 6.362 8.974 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.899 6.590 5.982 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.090 8.334 6.624 1.00 0.00 H new ATOM 419 N GLN A 29 -1.717 -0.124 8.917 1.00 0.00 N ATOM 420 CA GLN A 29 -1.631 -1.584 8.863 1.00 0.00 C ATOM 421 C GLN A 29 -2.673 -2.135 7.893 1.00 0.00 C ATOM 422 O GLN A 29 -3.444 -3.039 8.223 1.00 0.00 O ATOM 423 CB GLN A 29 -1.813 -2.200 10.254 1.00 0.00 C ATOM 424 CG GLN A 29 -0.684 -1.891 11.224 1.00 0.00 C ATOM 425 CD GLN A 29 -0.628 -2.876 12.379 1.00 0.00 C ATOM 426 OE1 GLN A 29 0.410 -3.486 12.639 1.00 0.00 O ATOM 427 NE2 GLN A 29 -1.745 -3.041 13.075 1.00 0.00 N ATOM 0 H GLN A 29 -0.854 0.353 8.656 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.638 -1.855 8.506 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.750 -1.841 10.679 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.903 -3.281 10.151 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.266 -1.908 10.689 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.811 -0.882 11.616 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.583 -2.516 12.826 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.766 -3.693 13.859 1.00 0.00 H new ATOM 436 N SER A 30 -2.687 -1.571 6.696 1.00 0.00 N ATOM 437 CA SER A 30 -3.651 -1.938 5.676 1.00 0.00 C ATOM 438 C SER A 30 -3.016 -1.794 4.302 1.00 0.00 C ATOM 439 O SER A 30 -3.206 -0.790 3.617 1.00 0.00 O ATOM 440 CB SER A 30 -4.903 -1.057 5.769 1.00 0.00 C ATOM 441 OG SER A 30 -5.086 -0.544 7.083 1.00 0.00 O ATOM 0 H SER A 30 -2.030 -0.847 6.406 1.00 0.00 H new ATOM 0 HA SER A 30 -3.950 -2.974 5.833 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.820 -0.230 5.063 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.779 -1.637 5.479 1.00 0.00 H new ATOM 0 HG SER A 30 -5.891 0.014 7.107 1.00 0.00 H new ATOM 447 N CYS A 31 -2.205 -2.767 3.936 1.00 0.00 N ATOM 448 CA CYS A 31 -1.615 -2.806 2.611 1.00 0.00 C ATOM 449 C CYS A 31 -1.871 -4.159 1.957 1.00 0.00 C ATOM 450 O CYS A 31 -1.942 -5.182 2.640 1.00 0.00 O ATOM 451 CB CYS A 31 -0.110 -2.539 2.684 1.00 0.00 C ATOM 452 SG CYS A 31 0.574 -2.575 4.374 1.00 0.00 S ATOM 0 H CYS A 31 -1.938 -3.545 4.540 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.079 -2.027 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.409 -3.281 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.097 -1.565 2.241 1.00 0.00 H new ATOM 457 N CYS A 32 -2.019 -4.162 0.640 1.00 0.00 N ATOM 458 CA CYS A 32 -2.239 -5.399 -0.103 1.00 0.00 C ATOM 459 C CYS A 32 -0.962 -6.233 -0.205 1.00 0.00 C ATOM 460 O CYS A 32 0.132 -5.767 0.121 1.00 0.00 O ATOM 461 CB CYS A 32 -2.759 -5.079 -1.498 1.00 0.00 C ATOM 462 SG CYS A 32 -3.978 -3.734 -1.527 1.00 0.00 S ATOM 0 H CYS A 32 -1.991 -3.322 0.062 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.979 -5.987 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.918 -4.810 -2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.209 -5.976 -1.924 1.00 0.00 H new ATOM 467 N THR A 33 -1.112 -7.467 -0.669 1.00 0.00 N ATOM 468 CA THR A 33 0.008 -8.380 -0.821 1.00 0.00 C ATOM 469 C THR A 33 0.925 -7.954 -1.965 1.00 0.00 C ATOM 470 O THR A 33 2.126 -8.211 -1.937 1.00 0.00 O ATOM 471 CB THR A 33 -0.496 -9.810 -1.077 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.925 -9.854 -0.912 1.00 0.00 O ATOM 473 CG2 THR A 33 0.165 -10.796 -0.125 1.00 0.00 C ATOM 0 H THR A 33 -2.011 -7.860 -0.949 1.00 0.00 H new ATOM 0 HA THR A 33 0.578 -8.354 0.108 1.00 0.00 H new ATOM 0 HB THR A 33 -0.236 -10.093 -2.097 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.245 -10.765 -1.077 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.207 -11.801 -0.325 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.245 -10.774 -0.270 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.068 -10.521 0.904 1.00 0.00 H new ATOM 481 N ASP A 34 0.362 -7.278 -2.960 1.00 0.00 N ATOM 482 CA ASP A 34 1.145 -6.819 -4.101 1.00 0.00 C ATOM 483 C ASP A 34 1.714 -5.432 -3.842 1.00 0.00 C ATOM 484 O ASP A 34 2.160 -4.750 -4.768 1.00 0.00 O ATOM 485 CB ASP A 34 0.318 -6.809 -5.398 1.00 0.00 C ATOM 486 CG ASP A 34 -1.175 -6.605 -5.186 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.559 -5.822 -4.298 1.00 0.00 O ATOM 488 OD2 ASP A 34 -1.971 -7.231 -5.924 1.00 0.00 O ATOM 0 H ASP A 34 -0.628 -7.037 -3.000 1.00 0.00 H new ATOM 0 HA ASP A 34 1.965 -7.525 -4.229 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.692 -6.018 -6.048 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.473 -7.752 -5.922 1.00 0.00 H new ATOM 493 N TYR A 35 1.728 -5.029 -2.577 1.00 0.00 N ATOM 494 CA TYR A 35 2.270 -3.736 -2.192 1.00 0.00 C ATOM 495 C TYR A 35 3.771 -3.722 -2.429 1.00 0.00 C ATOM 496 O TYR A 35 4.318 -2.804 -3.037 1.00 0.00 O ATOM 497 CB TYR A 35 1.967 -3.451 -0.716 1.00 0.00 C ATOM 498 CG TYR A 35 2.740 -2.284 -0.140 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.597 -1.006 -0.664 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.622 -2.462 0.921 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.298 0.062 -0.144 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.326 -1.395 1.448 1.00 0.00 C ATOM 503 CZ TYR A 35 4.165 -0.138 0.907 1.00 0.00 C ATOM 504 OH TYR A 35 4.860 0.924 1.428 1.00 0.00 O ATOM 0 H TYR A 35 1.368 -5.583 -1.800 1.00 0.00 H new ATOM 0 HA TYR A 35 1.803 -2.959 -2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.900 -3.256 -0.606 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.189 -4.344 -0.132 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.925 -0.845 -1.494 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.759 -3.448 1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.168 1.050 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 35 4.999 -1.546 2.279 1.00 0.00 H new ATOM 0 HH TYR A 35 4.231 1.620 1.710 1.00 0.00 H new ATOM 514 N THR A 36 4.425 -4.764 -1.964 1.00 0.00 N ATOM 515 CA THR A 36 5.861 -4.886 -2.083 1.00 0.00 C ATOM 516 C THR A 36 6.261 -5.176 -3.526 1.00 0.00 C ATOM 517 O THR A 36 7.346 -4.797 -3.971 1.00 0.00 O ATOM 518 CB THR A 36 6.361 -6.001 -1.156 1.00 0.00 C ATOM 519 OG1 THR A 36 5.282 -6.908 -0.883 1.00 0.00 O ATOM 520 CG2 THR A 36 6.868 -5.412 0.145 1.00 0.00 C ATOM 0 H THR A 36 3.976 -5.550 -1.493 1.00 0.00 H new ATOM 0 HA THR A 36 6.320 -3.942 -1.789 1.00 0.00 H new ATOM 0 HB THR A 36 7.178 -6.533 -1.644 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.598 -7.623 -0.292 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.220 -6.213 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.689 -4.725 -0.062 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.060 -4.873 0.640 1.00 0.00 H new ATOM 528 N ALA A 37 5.375 -5.847 -4.246 1.00 0.00 N ATOM 529 CA ALA A 37 5.600 -6.159 -5.648 1.00 0.00 C ATOM 530 C ALA A 37 5.531 -4.904 -6.516 1.00 0.00 C ATOM 531 O ALA A 37 6.496 -4.566 -7.203 1.00 0.00 O ATOM 532 CB ALA A 37 4.585 -7.187 -6.123 1.00 0.00 C ATOM 0 H ALA A 37 4.487 -6.188 -3.878 1.00 0.00 H new ATOM 0 HA ALA A 37 6.603 -6.575 -5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.762 -7.414 -7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.686 -8.098 -5.533 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.578 -6.787 -6.003 1.00 0.00 H new ATOM 538 N GLU A 38 4.400 -4.207 -6.466 1.00 0.00 N ATOM 539 CA GLU A 38 4.160 -3.065 -7.346 1.00 0.00 C ATOM 540 C GLU A 38 4.874 -1.803 -6.859 1.00 0.00 C ATOM 541 O GLU A 38 5.460 -1.068 -7.658 1.00 0.00 O ATOM 542 CB GLU A 38 2.658 -2.800 -7.468 1.00 0.00 C ATOM 543 CG GLU A 38 1.975 -3.664 -8.512 1.00 0.00 C ATOM 544 CD GLU A 38 2.183 -3.153 -9.922 1.00 0.00 C ATOM 545 OE1 GLU A 38 2.090 -1.926 -10.137 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.442 -3.976 -10.825 1.00 0.00 O ATOM 0 H GLU A 38 3.634 -4.412 -5.825 1.00 0.00 H new ATOM 0 HA GLU A 38 4.568 -3.317 -8.325 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.187 -2.972 -6.500 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.501 -1.750 -7.717 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.356 -4.683 -8.440 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.907 -3.707 -8.300 1.00 0.00 H new ATOM 553 N CYS A 39 4.828 -1.554 -5.555 1.00 0.00 N ATOM 554 CA CYS A 39 5.382 -0.322 -4.998 1.00 0.00 C ATOM 555 C CYS A 39 6.882 -0.448 -4.754 1.00 0.00 C ATOM 556 O CYS A 39 7.662 0.350 -5.273 1.00 0.00 O ATOM 557 CB CYS A 39 4.667 0.041 -3.694 1.00 0.00 C ATOM 558 SG CYS A 39 4.784 1.799 -3.226 1.00 0.00 S ATOM 0 H CYS A 39 4.416 -2.183 -4.866 1.00 0.00 H new ATOM 0 HA CYS A 39 5.223 0.473 -5.726 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.615 -0.227 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.081 -0.564 -2.888 1.00 0.00 H new ATOM 563 N LYS A 40 7.277 -1.468 -3.983 1.00 0.00 N ATOM 564 CA LYS A 40 8.678 -1.658 -3.591 1.00 0.00 C ATOM 565 C LYS A 40 9.170 -0.463 -2.770 1.00 0.00 C ATOM 566 O LYS A 40 9.907 0.389 -3.266 1.00 0.00 O ATOM 567 CB LYS A 40 9.567 -1.868 -4.824 1.00 0.00 C ATOM 568 CG LYS A 40 10.186 -3.251 -4.903 1.00 0.00 C ATOM 569 CD LYS A 40 10.083 -3.819 -6.310 1.00 0.00 C ATOM 570 CE LYS A 40 9.778 -5.305 -6.295 1.00 0.00 C ATOM 571 NZ LYS A 40 8.964 -5.716 -7.472 1.00 0.00 N ATOM 0 H LYS A 40 6.642 -2.178 -3.617 1.00 0.00 H new ATOM 0 HA LYS A 40 8.741 -2.553 -2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.974 -1.693 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.363 -1.123 -4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.233 -3.202 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.685 -3.917 -4.201 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.302 -3.293 -6.858 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.018 -3.645 -6.842 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.712 -5.867 -6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.244 -5.557 -5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.097 -6.732 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.959 -5.527 -7.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.266 -5.177 -8.308 1.00 0.00 H new ATOM 585 N PRO A 41 8.762 -0.395 -1.491 1.00 0.00 N ATOM 586 CA PRO A 41 9.060 0.750 -0.625 1.00 0.00 C ATOM 587 C PRO A 41 10.509 0.784 -0.141 1.00 0.00 C ATOM 588 O PRO A 41 10.952 1.792 0.405 1.00 0.00 O ATOM 589 CB PRO A 41 8.112 0.550 0.555 1.00 0.00 C ATOM 590 CG PRO A 41 7.904 -0.924 0.628 1.00 0.00 C ATOM 591 CD PRO A 41 7.975 -1.429 -0.788 1.00 0.00 C ATOM 0 HA PRO A 41 8.928 1.694 -1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.543 0.935 1.479 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.170 1.076 0.399 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.667 -1.395 1.248 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.939 -1.159 1.077 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.458 -2.405 -0.841 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.982 -1.541 -1.223 1.00 0.00 H new ATOM 599 N GLN A 42 11.233 -0.319 -0.343 1.00 0.00 N ATOM 600 CA GLN A 42 12.629 -0.433 0.083 1.00 0.00 C ATOM 601 C GLN A 42 12.737 -0.364 1.603 1.00 0.00 C ATOM 602 O GLN A 42 13.212 0.626 2.161 1.00 0.00 O ATOM 603 CB GLN A 42 13.494 0.664 -0.552 1.00 0.00 C ATOM 604 CG GLN A 42 13.720 0.492 -2.045 1.00 0.00 C ATOM 605 CD GLN A 42 14.495 1.651 -2.640 1.00 0.00 C ATOM 606 OE1 GLN A 42 15.437 1.458 -3.409 1.00 0.00 O ATOM 607 NE2 GLN A 42 14.111 2.867 -2.279 1.00 0.00 N ATOM 0 H GLN A 42 10.871 -1.154 -0.804 1.00 0.00 H new ATOM 0 HA GLN A 42 12.998 -1.402 -0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 42 13.022 1.631 -0.376 1.00 0.00 H new ATOM 0 HB3 GLN A 42 14.461 0.685 -0.049 1.00 0.00 H new ATOM 0 HG2 GLN A 42 14.262 -0.437 -2.225 1.00 0.00 H new ATOM 0 HG3 GLN A 42 12.758 0.403 -2.549 1.00 0.00 H new ATOM 0 HE21 GLN A 42 13.325 2.985 -1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 42 14.601 3.685 -2.641 1.00 0.00 H new ATOM 616 N VAL A 43 12.290 -1.415 2.275 1.00 0.00 N ATOM 617 CA VAL A 43 12.337 -1.452 3.731 1.00 0.00 C ATOM 618 C VAL A 43 13.739 -1.797 4.218 1.00 0.00 C ATOM 619 O VAL A 43 14.056 -2.959 4.462 1.00 0.00 O ATOM 620 CB VAL A 43 11.338 -2.460 4.321 1.00 0.00 C ATOM 621 CG1 VAL A 43 11.067 -2.131 5.779 1.00 0.00 C ATOM 622 CG2 VAL A 43 10.044 -2.476 3.521 1.00 0.00 C ATOM 0 H VAL A 43 11.893 -2.248 1.840 1.00 0.00 H new ATOM 0 HA VAL A 43 12.060 -0.455 4.075 1.00 0.00 H new ATOM 0 HB VAL A 43 11.776 -3.456 4.263 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.358 -2.850 6.189 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.999 -2.179 6.342 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.649 -1.127 5.854 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.354 -3.197 3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.592 -1.484 3.540 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.257 -2.758 2.490 1.00 0.00 H new ATOM 632 N THR A 44 14.562 -0.771 4.347 1.00 0.00 N ATOM 633 CA THR A 44 15.952 -0.919 4.748 1.00 0.00 C ATOM 634 C THR A 44 16.111 -1.637 6.091 1.00 0.00 C ATOM 635 O THR A 44 16.454 -2.818 6.140 1.00 0.00 O ATOM 636 CB THR A 44 16.603 0.462 4.850 1.00 0.00 C ATOM 637 OG1 THR A 44 15.641 1.468 4.506 1.00 0.00 O ATOM 638 CG2 THR A 44 17.820 0.570 3.943 1.00 0.00 C ATOM 0 H THR A 44 14.284 0.195 4.175 1.00 0.00 H new ATOM 0 HA THR A 44 16.438 -1.529 3.987 1.00 0.00 H new ATOM 0 HB THR A 44 16.940 0.610 5.876 1.00 0.00 H new ATOM 0 HG1 THR A 44 15.519 1.486 3.534 1.00 0.00 H new ATOM 0 HG21 THR A 44 18.259 1.563 4.039 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.556 -0.181 4.230 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.519 0.405 2.909 1.00 0.00 H new ATOM 646 N ARG A 45 15.860 -0.917 7.182 1.00 0.00 N ATOM 647 CA ARG A 45 16.086 -1.456 8.521 1.00 0.00 C ATOM 648 C ARG A 45 14.942 -2.360 8.960 1.00 0.00 C ATOM 649 O ARG A 45 15.058 -3.086 9.949 1.00 0.00 O ATOM 650 CB ARG A 45 16.257 -0.321 9.529 1.00 0.00 C ATOM 651 CG ARG A 45 17.275 -0.626 10.616 1.00 0.00 C ATOM 652 CD ARG A 45 16.744 -0.274 11.999 1.00 0.00 C ATOM 653 NE ARG A 45 16.000 -1.377 12.611 1.00 0.00 N ATOM 654 CZ ARG A 45 16.551 -2.519 13.024 1.00 0.00 C ATOM 655 NH1 ARG A 45 17.863 -2.708 12.930 1.00 0.00 N ATOM 656 NH2 ARG A 45 15.784 -3.466 13.549 1.00 0.00 N ATOM 0 H ARG A 45 15.501 0.038 7.166 1.00 0.00 H new ATOM 0 HA ARG A 45 16.998 -2.051 8.485 1.00 0.00 H new ATOM 0 HB2 ARG A 45 16.561 0.582 9.000 1.00 0.00 H new ATOM 0 HB3 ARG A 45 15.294 -0.109 9.993 1.00 0.00 H new ATOM 0 HG2 ARG A 45 17.535 -1.684 10.584 1.00 0.00 H new ATOM 0 HG3 ARG A 45 18.191 -0.067 10.424 1.00 0.00 H new ATOM 0 HD2 ARG A 45 17.577 0.001 12.646 1.00 0.00 H new ATOM 0 HD3 ARG A 45 16.097 0.600 11.925 1.00 0.00 H new ATOM 0 HE ARG A 45 14.993 -1.264 12.729 1.00 0.00 H new ATOM 0 HH11 ARG A 45 18.457 -1.976 12.540 1.00 0.00 H new ATOM 0 HH12 ARG A 45 18.276 -3.585 13.248 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.778 -3.318 13.635 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.200 -4.341 13.867 1.00 0.00 H new ATOM 670 N GLY A 46 13.848 -2.321 8.221 1.00 0.00 N ATOM 671 CA GLY A 46 12.673 -3.076 8.607 1.00 0.00 C ATOM 672 C GLY A 46 11.928 -2.401 9.735 1.00 0.00 C ATOM 673 O GLY A 46 11.055 -1.563 9.498 1.00 0.00 O ATOM 0 H GLY A 46 13.750 -1.781 7.361 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.012 -3.187 7.748 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.968 -4.079 8.914 1.00 0.00 H new ATOM 677 N ASP A 47 12.288 -2.748 10.960 1.00 0.00 N ATOM 678 CA ASP A 47 11.712 -2.126 12.141 1.00 0.00 C ATOM 679 C ASP A 47 12.804 -1.895 13.173 1.00 0.00 C ATOM 680 O ASP A 47 13.239 -2.880 13.802 1.00 0.00 O ATOM 681 CB ASP A 47 10.608 -3.001 12.740 1.00 0.00 C ATOM 682 CG ASP A 47 10.115 -2.475 14.076 1.00 0.00 C ATOM 683 OD1 ASP A 47 9.640 -1.326 14.128 1.00 0.00 O ATOM 684 OD2 ASP A 47 10.189 -3.215 15.080 1.00 0.00 O ATOM 0 H ASP A 47 12.984 -3.465 11.163 1.00 0.00 H new ATOM 0 HA ASP A 47 11.270 -1.173 11.851 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.772 -3.055 12.043 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.982 -4.017 12.868 1.00 0.00 H new TER 689 ASP A 47