USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=12 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 Set 1.1: A 42 GLN : amide:sc= 1.08 K(o=2.3,f=-1) USER MOD Set 1.2: A 44 THR OG1 : rot -97:sc= 1.25 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -84:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= -2.07! C(o=-2.1!,f=-2.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.0117 (180deg=-0.194) USER MOD Single : A 20 GLN : amide:sc= -0.183 K(o=-0.18,f=-1.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.138 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=-0.078) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0333 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 40 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.546) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.283 -11.054 -0.741 1.00 0.00 N ATOM 2 CA ASP A 1 -10.164 -9.577 -0.760 1.00 0.00 C ATOM 3 C ASP A 1 -9.930 -9.081 -2.176 1.00 0.00 C ATOM 4 O ASP A 1 -8.874 -9.317 -2.763 1.00 0.00 O ATOM 5 CB ASP A 1 -9.021 -9.116 0.150 1.00 0.00 C ATOM 6 CG ASP A 1 -9.506 -8.759 1.537 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.638 -9.675 2.373 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.773 -7.568 1.797 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.443 -11.377 0.235 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.083 -11.345 -1.338 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.406 -11.478 -1.107 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.098 -9.156 -0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.273 -9.906 0.220 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.530 -8.251 -0.296 1.00 0.00 H new ATOM 15 N GLN A 2 -10.931 -8.420 -2.735 1.00 0.00 N ATOM 16 CA GLN A 2 -10.815 -7.870 -4.074 1.00 0.00 C ATOM 17 C GLN A 2 -10.107 -6.523 -4.013 1.00 0.00 C ATOM 18 O GLN A 2 -10.025 -5.926 -2.936 1.00 0.00 O ATOM 19 CB GLN A 2 -12.193 -7.719 -4.730 1.00 0.00 C ATOM 20 CG GLN A 2 -13.322 -8.422 -3.990 1.00 0.00 C ATOM 21 CD GLN A 2 -13.343 -9.920 -4.233 1.00 0.00 C ATOM 22 OE1 GLN A 2 -12.895 -10.704 -3.396 1.00 0.00 O ATOM 23 NE2 GLN A 2 -13.870 -10.329 -5.375 1.00 0.00 N ATOM 0 H GLN A 2 -11.830 -8.252 -2.283 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.230 -8.559 -4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.431 -6.658 -4.807 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.143 -8.109 -5.746 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.222 -8.234 -2.921 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.275 -7.995 -4.301 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.231 -9.648 -6.043 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -13.916 -11.326 -5.588 1.00 0.00 H new ATOM 32 N GLU A 3 -9.618 -6.062 -5.168 1.00 0.00 N ATOM 33 CA GLU A 3 -8.835 -4.827 -5.282 1.00 0.00 C ATOM 34 C GLU A 3 -7.387 -5.083 -4.878 1.00 0.00 C ATOM 35 O GLU A 3 -7.113 -5.665 -3.832 1.00 0.00 O ATOM 36 CB GLU A 3 -9.429 -3.683 -4.449 1.00 0.00 C ATOM 37 CG GLU A 3 -10.108 -2.610 -5.279 1.00 0.00 C ATOM 38 CD GLU A 3 -9.675 -1.210 -4.899 1.00 0.00 C ATOM 39 OE1 GLU A 3 -9.185 -1.016 -3.764 1.00 0.00 O ATOM 40 OE2 GLU A 3 -9.814 -0.295 -5.736 1.00 0.00 O ATOM 0 H GLU A 3 -9.756 -6.540 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.869 -4.515 -6.326 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.151 -4.096 -3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.635 -3.225 -3.859 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.888 -2.779 -6.333 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.188 -2.696 -5.161 1.00 0.00 H new ATOM 47 N SER A 4 -6.464 -4.663 -5.727 1.00 0.00 N ATOM 48 CA SER A 4 -5.046 -4.862 -5.482 1.00 0.00 C ATOM 49 C SER A 4 -4.279 -3.607 -5.871 1.00 0.00 C ATOM 50 O SER A 4 -4.853 -2.680 -6.444 1.00 0.00 O ATOM 51 CB SER A 4 -4.533 -6.068 -6.272 1.00 0.00 C ATOM 52 OG SER A 4 -5.599 -6.728 -6.944 1.00 0.00 O ATOM 0 H SER A 4 -6.674 -4.178 -6.599 1.00 0.00 H new ATOM 0 HA SER A 4 -4.892 -5.058 -4.421 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.788 -5.742 -6.997 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.037 -6.765 -5.597 1.00 0.00 H new ATOM 0 HG SER A 4 -5.246 -7.494 -7.443 1.00 0.00 H new ATOM 58 N CYS A 5 -2.999 -3.567 -5.543 1.00 0.00 N ATOM 59 CA CYS A 5 -2.177 -2.415 -5.863 1.00 0.00 C ATOM 60 C CYS A 5 -2.017 -2.254 -7.376 1.00 0.00 C ATOM 61 O CYS A 5 -2.120 -3.216 -8.139 1.00 0.00 O ATOM 62 CB CYS A 5 -0.804 -2.545 -5.206 1.00 0.00 C ATOM 63 SG CYS A 5 -0.835 -2.433 -3.388 1.00 0.00 S ATOM 0 H CYS A 5 -2.508 -4.317 -5.057 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.678 -1.528 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.365 -3.501 -5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.151 -1.764 -5.596 1.00 0.00 H new ATOM 68 N LYS A 6 -1.788 -1.025 -7.802 1.00 0.00 N ATOM 69 CA LYS A 6 -1.530 -0.734 -9.204 1.00 0.00 C ATOM 70 C LYS A 6 -0.655 0.507 -9.310 1.00 0.00 C ATOM 71 O LYS A 6 -0.733 1.266 -10.272 1.00 0.00 O ATOM 72 CB LYS A 6 -2.845 -0.542 -9.972 1.00 0.00 C ATOM 73 CG LYS A 6 -3.631 0.695 -9.568 1.00 0.00 C ATOM 74 CD LYS A 6 -4.347 1.308 -10.762 1.00 0.00 C ATOM 75 CE LYS A 6 -3.379 2.026 -11.695 1.00 0.00 C ATOM 76 NZ LYS A 6 -3.513 1.561 -13.099 1.00 0.00 N ATOM 0 H LYS A 6 -1.775 -0.206 -7.194 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.006 -1.578 -9.653 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.625 -0.486 -11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.471 -1.421 -9.822 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.359 0.432 -8.800 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.956 1.430 -9.129 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.870 0.526 -11.313 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.103 2.011 -10.411 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.561 3.100 -11.650 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.357 1.861 -11.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.837 2.074 -13.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.315 0.541 -13.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.481 1.742 -13.434 1.00 0.00 H new ATOM 90 N GLY A 7 0.191 0.693 -8.310 1.00 0.00 N ATOM 91 CA GLY A 7 0.986 1.895 -8.229 1.00 0.00 C ATOM 92 C GLY A 7 0.196 3.055 -7.657 1.00 0.00 C ATOM 93 O GLY A 7 0.420 4.206 -8.020 1.00 0.00 O ATOM 0 H GLY A 7 0.340 0.029 -7.551 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.862 1.710 -7.607 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.350 2.158 -9.222 1.00 0.00 H new ATOM 97 N ARG A 8 -0.720 2.750 -6.737 1.00 0.00 N ATOM 98 CA ARG A 8 -1.559 3.781 -6.122 1.00 0.00 C ATOM 99 C ARG A 8 -0.758 4.569 -5.091 1.00 0.00 C ATOM 100 O ARG A 8 -1.233 5.560 -4.546 1.00 0.00 O ATOM 101 CB ARG A 8 -2.817 3.187 -5.466 1.00 0.00 C ATOM 102 CG ARG A 8 -2.853 1.665 -5.403 1.00 0.00 C ATOM 103 CD ARG A 8 -4.145 1.164 -4.766 1.00 0.00 C ATOM 104 NE ARG A 8 -5.295 1.308 -5.662 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.487 0.742 -5.459 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.721 0.031 -4.363 1.00 0.00 N ATOM 107 NH2 ARG A 8 -7.455 0.904 -6.351 1.00 0.00 N ATOM 0 H ARG A 8 -0.900 1.803 -6.402 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.886 4.450 -6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.900 3.580 -4.453 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.693 3.534 -6.015 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.759 1.256 -6.409 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.999 1.303 -4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.030 0.116 -4.491 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.332 1.716 -3.845 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.177 1.880 -6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.986 -0.087 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.636 -0.397 -4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.288 1.460 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.367 0.473 -6.198 1.00 0.00 H new ATOM 121 N CYS A 9 0.476 4.136 -4.860 1.00 0.00 N ATOM 122 CA CYS A 9 1.381 4.810 -3.933 1.00 0.00 C ATOM 123 C CYS A 9 1.810 6.179 -4.475 1.00 0.00 C ATOM 124 O CYS A 9 2.604 6.888 -3.855 1.00 0.00 O ATOM 125 CB CYS A 9 2.611 3.932 -3.681 1.00 0.00 C ATOM 126 SG CYS A 9 2.222 2.217 -3.193 1.00 0.00 S ATOM 0 H CYS A 9 0.877 3.312 -5.307 1.00 0.00 H new ATOM 0 HA CYS A 9 0.853 4.972 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.219 3.911 -4.585 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.217 4.391 -2.900 1.00 0.00 H new ATOM 131 N THR A 10 1.284 6.543 -5.641 1.00 0.00 N ATOM 132 CA THR A 10 1.541 7.847 -6.230 1.00 0.00 C ATOM 133 C THR A 10 0.551 8.875 -5.693 1.00 0.00 C ATOM 134 O THR A 10 0.825 10.075 -5.677 1.00 0.00 O ATOM 135 CB THR A 10 1.424 7.788 -7.764 1.00 0.00 C ATOM 136 OG1 THR A 10 0.386 6.868 -8.136 1.00 0.00 O ATOM 137 CG2 THR A 10 2.741 7.358 -8.393 1.00 0.00 C ATOM 0 H THR A 10 0.673 5.946 -6.198 1.00 0.00 H new ATOM 0 HA THR A 10 2.556 8.141 -5.961 1.00 0.00 H new ATOM 0 HB THR A 10 1.178 8.785 -8.129 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.746 5.957 -8.150 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.632 7.324 -9.477 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.521 8.072 -8.129 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.015 6.369 -8.025 1.00 0.00 H new ATOM 145 N GLU A 11 -0.600 8.382 -5.244 1.00 0.00 N ATOM 146 CA GLU A 11 -1.663 9.236 -4.727 1.00 0.00 C ATOM 147 C GLU A 11 -1.621 9.268 -3.206 1.00 0.00 C ATOM 148 O GLU A 11 -2.355 10.022 -2.563 1.00 0.00 O ATOM 149 CB GLU A 11 -3.027 8.722 -5.201 1.00 0.00 C ATOM 150 CG GLU A 11 -3.060 8.355 -6.675 1.00 0.00 C ATOM 151 CD GLU A 11 -4.444 8.484 -7.279 1.00 0.00 C ATOM 152 OE1 GLU A 11 -5.427 8.607 -6.517 1.00 0.00 O ATOM 153 OE2 GLU A 11 -4.558 8.469 -8.522 1.00 0.00 O ATOM 0 H GLU A 11 -0.820 7.386 -5.228 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.513 10.248 -5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.301 7.847 -4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.781 9.486 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.369 8.997 -7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.708 7.331 -6.798 1.00 0.00 H new ATOM 160 N GLY A 12 -0.750 8.446 -2.642 1.00 0.00 N ATOM 161 CA GLY A 12 -0.660 8.331 -1.204 1.00 0.00 C ATOM 162 C GLY A 12 -1.604 7.274 -0.677 1.00 0.00 C ATOM 163 O GLY A 12 -2.137 6.473 -1.450 1.00 0.00 O ATOM 0 H GLY A 12 -0.100 7.853 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.363 8.082 -0.920 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.894 9.292 -0.745 1.00 0.00 H new ATOM 167 N PHE A 13 -1.814 7.258 0.627 1.00 0.00 N ATOM 168 CA PHE A 13 -2.723 6.300 1.226 1.00 0.00 C ATOM 169 C PHE A 13 -4.166 6.627 0.869 1.00 0.00 C ATOM 170 O PHE A 13 -4.736 7.605 1.362 1.00 0.00 O ATOM 171 CB PHE A 13 -2.557 6.273 2.745 1.00 0.00 C ATOM 172 CG PHE A 13 -3.144 5.045 3.382 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.510 4.945 3.586 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.333 3.992 3.764 1.00 0.00 C ATOM 175 CE1 PHE A 13 -5.060 3.821 4.161 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.874 2.858 4.340 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.241 2.772 4.539 1.00 0.00 C ATOM 0 H PHE A 13 -1.369 7.895 1.288 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.479 5.315 0.828 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.496 6.330 2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.030 7.157 3.172 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.153 5.760 3.290 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.266 4.056 3.611 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.127 3.759 4.316 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.232 2.041 4.634 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.668 1.888 4.989 1.00 0.00 H new ATOM 187 N ASN A 14 -4.751 5.809 0.009 1.00 0.00 N ATOM 188 CA ASN A 14 -6.146 5.974 -0.364 1.00 0.00 C ATOM 189 C ASN A 14 -7.056 5.430 0.729 1.00 0.00 C ATOM 190 O ASN A 14 -7.481 4.273 0.683 1.00 0.00 O ATOM 191 CB ASN A 14 -6.462 5.283 -1.700 1.00 0.00 C ATOM 192 CG ASN A 14 -5.726 3.966 -1.904 1.00 0.00 C ATOM 193 OD1 ASN A 14 -4.769 3.888 -2.669 1.00 0.00 O ATOM 194 ND2 ASN A 14 -6.163 2.921 -1.216 1.00 0.00 N ATOM 0 H ASN A 14 -4.282 5.025 -0.444 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.328 7.042 -0.486 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.535 5.101 -1.758 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.209 5.959 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.701 2.017 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.961 3.021 -0.589 1.00 0.00 H new ATOM 201 N VAL A 15 -7.359 6.268 1.714 1.00 0.00 N ATOM 202 CA VAL A 15 -8.260 5.887 2.797 1.00 0.00 C ATOM 203 C VAL A 15 -9.706 5.956 2.308 1.00 0.00 C ATOM 204 O VAL A 15 -10.547 6.666 2.864 1.00 0.00 O ATOM 205 CB VAL A 15 -8.092 6.777 4.052 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.864 5.919 5.288 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.958 7.784 3.881 1.00 0.00 C ATOM 0 H VAL A 15 -6.993 7.218 1.785 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.005 4.868 3.088 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.016 7.341 4.182 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.748 6.562 6.161 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.718 5.258 5.435 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.962 5.322 5.155 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.871 8.391 4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.022 7.252 3.710 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.170 8.429 3.029 1.00 0.00 H new ATOM 217 N ASP A 16 -9.966 5.218 1.241 1.00 0.00 N ATOM 218 CA ASP A 16 -11.261 5.209 0.577 1.00 0.00 C ATOM 219 C ASP A 16 -11.438 3.888 -0.160 1.00 0.00 C ATOM 220 O ASP A 16 -12.506 3.278 -0.133 1.00 0.00 O ATOM 221 CB ASP A 16 -11.364 6.394 -0.403 1.00 0.00 C ATOM 222 CG ASP A 16 -12.311 6.141 -1.567 1.00 0.00 C ATOM 223 OD1 ASP A 16 -11.901 5.479 -2.545 1.00 0.00 O ATOM 224 OD2 ASP A 16 -13.463 6.624 -1.523 1.00 0.00 O ATOM 0 H ASP A 16 -9.278 4.602 0.807 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.052 5.312 1.320 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -11.699 7.277 0.141 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.372 6.618 -0.795 1.00 0.00 H new ATOM 229 N LYS A 17 -10.361 3.443 -0.801 1.00 0.00 N ATOM 230 CA LYS A 17 -10.376 2.203 -1.561 1.00 0.00 C ATOM 231 C LYS A 17 -10.324 0.996 -0.631 1.00 0.00 C ATOM 232 O LYS A 17 -10.132 1.139 0.577 1.00 0.00 O ATOM 233 CB LYS A 17 -9.201 2.170 -2.543 1.00 0.00 C ATOM 234 CG LYS A 17 -9.125 3.399 -3.441 1.00 0.00 C ATOM 235 CD LYS A 17 -9.612 3.091 -4.852 1.00 0.00 C ATOM 236 CE LYS A 17 -11.080 2.690 -4.868 1.00 0.00 C ATOM 237 NZ LYS A 17 -11.917 3.646 -5.637 1.00 0.00 N ATOM 0 H LYS A 17 -9.464 3.928 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.308 2.158 -2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.271 2.082 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.283 1.279 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.728 4.201 -3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.097 3.759 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.467 3.966 -5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.011 2.287 -5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.178 1.695 -5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.449 2.629 -3.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.908 3.331 -5.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.846 4.591 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.584 3.686 -6.621 1.00 0.00 H new ATOM 251 N LYS A 18 -10.477 -0.191 -1.204 1.00 0.00 N ATOM 252 CA LYS A 18 -10.561 -1.413 -0.417 1.00 0.00 C ATOM 253 C LYS A 18 -9.175 -1.949 -0.111 1.00 0.00 C ATOM 254 O LYS A 18 -8.931 -2.485 0.969 1.00 0.00 O ATOM 255 CB LYS A 18 -11.382 -2.473 -1.150 1.00 0.00 C ATOM 256 CG LYS A 18 -12.882 -2.290 -0.991 1.00 0.00 C ATOM 257 CD LYS A 18 -13.442 -1.318 -2.018 1.00 0.00 C ATOM 258 CE LYS A 18 -13.238 -1.817 -3.439 1.00 0.00 C ATOM 259 NZ LYS A 18 -13.934 -3.107 -3.677 1.00 0.00 N ATOM 0 H LYS A 18 -10.545 -0.333 -2.212 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.059 -1.175 0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.131 -2.448 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.102 -3.459 -0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.379 -3.255 -1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.100 -1.925 0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.506 -1.169 -1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.959 -0.348 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.606 -1.070 -4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.172 -1.938 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.930 -3.321 -4.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.444 -3.866 -3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.916 -3.039 -3.342 1.00 0.00 H new ATOM 273 N CYS A 19 -8.276 -1.811 -1.070 1.00 0.00 N ATOM 274 CA CYS A 19 -6.888 -2.179 -0.860 1.00 0.00 C ATOM 275 C CYS A 19 -6.022 -0.929 -0.853 1.00 0.00 C ATOM 276 O CYS A 19 -6.215 -0.021 -1.664 1.00 0.00 O ATOM 277 CB CYS A 19 -6.410 -3.151 -1.938 1.00 0.00 C ATOM 278 SG CYS A 19 -5.234 -4.400 -1.334 1.00 0.00 S ATOM 0 H CYS A 19 -8.483 -1.447 -2.000 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.803 -2.680 0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.275 -3.658 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.942 -2.584 -2.743 1.00 0.00 H new ATOM 283 N GLN A 20 -5.065 -0.881 0.055 1.00 0.00 N ATOM 284 CA GLN A 20 -4.242 0.302 0.227 1.00 0.00 C ATOM 285 C GLN A 20 -2.766 -0.030 0.084 1.00 0.00 C ATOM 286 O GLN A 20 -2.298 -1.060 0.574 1.00 0.00 O ATOM 287 CB GLN A 20 -4.483 0.930 1.608 1.00 0.00 C ATOM 288 CG GLN A 20 -5.934 1.298 1.898 1.00 0.00 C ATOM 289 CD GLN A 20 -6.754 0.120 2.403 1.00 0.00 C ATOM 290 OE1 GLN A 20 -6.210 -0.876 2.875 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.069 0.226 2.300 1.00 0.00 N ATOM 0 H GLN A 20 -4.838 -1.649 0.686 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.523 1.011 -0.552 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.139 0.234 2.373 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.871 1.828 1.695 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.960 2.097 2.639 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.392 1.691 0.990 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.483 1.069 1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.669 -0.535 2.618 1.00 0.00 H new ATOM 300 N CYS A 21 -2.033 0.831 -0.603 1.00 0.00 N ATOM 301 CA CYS A 21 -0.587 0.757 -0.582 1.00 0.00 C ATOM 302 C CYS A 21 -0.002 2.158 -0.513 1.00 0.00 C ATOM 303 O CYS A 21 -0.214 2.979 -1.401 1.00 0.00 O ATOM 304 CB CYS A 21 -0.058 0.020 -1.814 1.00 0.00 C ATOM 305 SG CYS A 21 -1.328 -0.499 -3.014 1.00 0.00 S ATOM 0 H CYS A 21 -2.415 1.583 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.281 0.197 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.658 0.665 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.488 -0.863 -1.482 1.00 0.00 H new ATOM 310 N ASP A 22 0.704 2.418 0.575 1.00 0.00 N ATOM 311 CA ASP A 22 1.417 3.670 0.777 1.00 0.00 C ATOM 312 C ASP A 22 2.578 3.422 1.730 1.00 0.00 C ATOM 313 O ASP A 22 2.804 2.282 2.142 1.00 0.00 O ATOM 314 CB ASP A 22 0.470 4.741 1.339 1.00 0.00 C ATOM 315 CG ASP A 22 1.123 6.104 1.481 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.955 6.463 0.621 1.00 0.00 O ATOM 317 OD2 ASP A 22 0.829 6.798 2.472 1.00 0.00 O ATOM 0 H ASP A 22 0.800 1.761 1.350 1.00 0.00 H new ATOM 0 HA ASP A 22 1.801 4.034 -0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.398 4.828 0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.104 4.418 2.314 1.00 0.00 H new ATOM 322 N GLU A 23 3.298 4.472 2.083 1.00 0.00 N ATOM 323 CA GLU A 23 4.235 4.416 3.190 1.00 0.00 C ATOM 324 C GLU A 23 3.456 4.274 4.499 1.00 0.00 C ATOM 325 O GLU A 23 3.896 3.600 5.426 1.00 0.00 O ATOM 326 CB GLU A 23 5.102 5.679 3.210 1.00 0.00 C ATOM 327 CG GLU A 23 5.935 5.835 4.470 1.00 0.00 C ATOM 328 CD GLU A 23 7.403 5.538 4.249 1.00 0.00 C ATOM 329 OE1 GLU A 23 8.074 6.322 3.548 1.00 0.00 O ATOM 330 OE2 GLU A 23 7.901 4.534 4.794 1.00 0.00 O ATOM 0 H GLU A 23 3.251 5.378 1.616 1.00 0.00 H new ATOM 0 HA GLU A 23 4.893 3.555 3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.767 5.665 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.458 6.552 3.102 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.828 6.853 4.846 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.547 5.168 5.240 1.00 0.00 H new ATOM 337 N LEU A 24 2.266 4.884 4.543 1.00 0.00 N ATOM 338 CA LEU A 24 1.392 4.820 5.720 1.00 0.00 C ATOM 339 C LEU A 24 0.697 3.466 5.837 1.00 0.00 C ATOM 340 O LEU A 24 -0.263 3.314 6.596 1.00 0.00 O ATOM 341 CB LEU A 24 0.323 5.916 5.663 1.00 0.00 C ATOM 342 CG LEU A 24 0.817 7.337 5.934 1.00 0.00 C ATOM 343 CD1 LEU A 24 -0.358 8.299 6.035 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.658 7.384 7.202 1.00 0.00 C ATOM 0 H LEU A 24 1.884 5.431 3.771 1.00 0.00 H new ATOM 0 HA LEU A 24 2.029 4.966 6.592 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.142 5.894 4.677 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.455 5.677 6.388 1.00 0.00 H new ATOM 0 HG LEU A 24 1.445 7.646 5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.012 9.306 6.228 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.916 8.291 5.099 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.012 7.990 6.850 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.999 8.405 7.375 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.057 7.053 8.049 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.521 6.727 7.091 1.00 0.00 H new ATOM 356 N CYS A 25 1.177 2.485 5.090 1.00 0.00 N ATOM 357 CA CYS A 25 0.593 1.155 5.108 1.00 0.00 C ATOM 358 C CYS A 25 0.700 0.551 6.507 1.00 0.00 C ATOM 359 O CYS A 25 -0.225 -0.108 6.981 1.00 0.00 O ATOM 360 CB CYS A 25 1.277 0.265 4.063 1.00 0.00 C ATOM 361 SG CYS A 25 2.064 -1.239 4.727 1.00 0.00 S ATOM 0 H CYS A 25 1.973 2.586 4.461 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.464 1.224 4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.537 -0.029 3.318 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.034 0.854 3.545 1.00 0.00 H new ATOM 366 N SER A 26 1.822 0.811 7.168 1.00 0.00 N ATOM 367 CA SER A 26 2.056 0.336 8.524 1.00 0.00 C ATOM 368 C SER A 26 1.246 1.144 9.538 1.00 0.00 C ATOM 369 O SER A 26 0.899 0.648 10.609 1.00 0.00 O ATOM 370 CB SER A 26 3.545 0.437 8.829 1.00 0.00 C ATOM 371 OG SER A 26 4.236 0.958 7.704 1.00 0.00 O ATOM 0 H SER A 26 2.592 1.355 6.779 1.00 0.00 H new ATOM 0 HA SER A 26 1.733 -0.702 8.601 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.705 1.080 9.694 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.940 -0.546 9.086 1.00 0.00 H new ATOM 0 HG SER A 26 5.192 1.022 7.908 1.00 0.00 H new ATOM 377 N TYR A 27 0.939 2.389 9.181 1.00 0.00 N ATOM 378 CA TYR A 27 0.191 3.284 10.060 1.00 0.00 C ATOM 379 C TYR A 27 -1.225 2.758 10.289 1.00 0.00 C ATOM 380 O TYR A 27 -1.749 2.814 11.402 1.00 0.00 O ATOM 381 CB TYR A 27 0.148 4.699 9.457 1.00 0.00 C ATOM 382 CG TYR A 27 -0.764 5.668 10.187 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.415 6.187 11.427 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.977 6.062 9.634 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.245 7.067 12.094 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.814 6.942 10.297 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.443 7.440 11.526 1.00 0.00 C ATOM 388 OH TYR A 27 -3.276 8.314 12.190 1.00 0.00 O ATOM 0 H TYR A 27 1.198 2.802 8.285 1.00 0.00 H new ATOM 0 HA TYR A 27 0.697 3.327 11.025 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.159 5.107 9.449 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.176 4.628 8.419 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.523 5.897 11.878 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.271 5.674 8.670 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.956 7.461 13.057 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.753 7.237 9.853 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.079 8.474 11.651 1.00 0.00 H new ATOM 398 N TYR A 28 -1.840 2.249 9.229 1.00 0.00 N ATOM 399 CA TYR A 28 -3.186 1.695 9.320 1.00 0.00 C ATOM 400 C TYR A 28 -3.135 0.176 9.447 1.00 0.00 C ATOM 401 O TYR A 28 -4.133 -0.456 9.794 1.00 0.00 O ATOM 402 CB TYR A 28 -4.008 2.079 8.083 1.00 0.00 C ATOM 403 CG TYR A 28 -4.481 3.518 8.078 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.528 3.930 8.894 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.880 4.465 7.257 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.959 5.242 8.891 1.00 0.00 C ATOM 407 CE2 TYR A 28 -4.306 5.781 7.249 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.345 6.164 8.070 1.00 0.00 C ATOM 409 OH TYR A 28 -5.776 7.470 8.069 1.00 0.00 O ATOM 0 H TYR A 28 -1.429 2.208 8.296 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.662 2.109 10.209 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.407 1.902 7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.876 1.422 8.018 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.012 3.213 9.540 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.065 4.168 6.613 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.775 5.545 9.530 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.828 6.503 6.604 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.239 7.991 7.437 1.00 0.00 H new ATOM 419 N GLN A 29 -1.960 -0.394 9.179 1.00 0.00 N ATOM 420 CA GLN A 29 -1.778 -1.845 9.133 1.00 0.00 C ATOM 421 C GLN A 29 -2.757 -2.464 8.142 1.00 0.00 C ATOM 422 O GLN A 29 -3.462 -3.424 8.450 1.00 0.00 O ATOM 423 CB GLN A 29 -1.945 -2.473 10.522 1.00 0.00 C ATOM 424 CG GLN A 29 -0.770 -3.347 10.932 1.00 0.00 C ATOM 425 CD GLN A 29 -0.814 -4.729 10.307 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.630 -4.888 9.098 1.00 0.00 O ATOM 427 NE2 GLN A 29 -1.051 -5.737 11.131 1.00 0.00 N ATOM 0 H GLN A 29 -1.109 0.136 8.988 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.761 -2.050 8.799 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.073 -1.680 11.259 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.856 -3.071 10.536 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.159 -2.854 10.646 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.758 -3.445 12.018 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.198 -5.560 12.125 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.087 -6.691 10.772 1.00 0.00 H new ATOM 436 N SER A 30 -2.807 -1.886 6.951 1.00 0.00 N ATOM 437 CA SER A 30 -3.714 -2.340 5.914 1.00 0.00 C ATOM 438 C SER A 30 -3.102 -2.090 4.543 1.00 0.00 C ATOM 439 O SER A 30 -3.437 -1.126 3.858 1.00 0.00 O ATOM 440 CB SER A 30 -5.065 -1.628 6.040 1.00 0.00 C ATOM 441 OG SER A 30 -5.615 -1.810 7.336 1.00 0.00 O ATOM 0 H SER A 30 -2.223 -1.095 6.680 1.00 0.00 H new ATOM 0 HA SER A 30 -3.880 -3.411 6.032 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.940 -0.564 5.840 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.755 -2.014 5.290 1.00 0.00 H new ATOM 0 HG SER A 30 -6.476 -1.346 7.394 1.00 0.00 H new ATOM 447 N CYS A 31 -2.163 -2.936 4.175 1.00 0.00 N ATOM 448 CA CYS A 31 -1.543 -2.862 2.864 1.00 0.00 C ATOM 449 C CYS A 31 -1.759 -4.165 2.115 1.00 0.00 C ATOM 450 O CYS A 31 -1.890 -5.222 2.731 1.00 0.00 O ATOM 451 CB CYS A 31 -0.044 -2.582 2.995 1.00 0.00 C ATOM 452 SG CYS A 31 0.572 -2.615 4.714 1.00 0.00 S ATOM 0 H CYS A 31 -1.809 -3.688 4.767 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.004 -2.046 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.505 -3.319 2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.172 -1.605 2.562 1.00 0.00 H new ATOM 457 N CYS A 32 -1.809 -4.090 0.794 1.00 0.00 N ATOM 458 CA CYS A 32 -1.920 -5.286 -0.027 1.00 0.00 C ATOM 459 C CYS A 32 -0.613 -6.061 0.015 1.00 0.00 C ATOM 460 O CYS A 32 0.460 -5.462 0.076 1.00 0.00 O ATOM 461 CB CYS A 32 -2.257 -4.910 -1.468 1.00 0.00 C ATOM 462 SG CYS A 32 -3.426 -3.523 -1.607 1.00 0.00 S ATOM 0 H CYS A 32 -1.775 -3.216 0.269 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.721 -5.911 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.337 -4.652 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.677 -5.780 -1.972 1.00 0.00 H new ATOM 467 N THR A 33 -0.699 -7.383 -0.006 1.00 0.00 N ATOM 468 CA THR A 33 0.488 -8.221 0.027 1.00 0.00 C ATOM 469 C THR A 33 1.386 -7.958 -1.179 1.00 0.00 C ATOM 470 O THR A 33 2.608 -8.085 -1.097 1.00 0.00 O ATOM 471 CB THR A 33 0.105 -9.706 0.057 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.305 -9.831 0.281 1.00 0.00 O ATOM 473 CG2 THR A 33 0.865 -10.450 1.146 1.00 0.00 C ATOM 0 H THR A 33 -1.579 -7.897 -0.046 1.00 0.00 H new ATOM 0 HA THR A 33 1.036 -7.970 0.935 1.00 0.00 H new ATOM 0 HB THR A 33 0.370 -10.148 -0.904 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.551 -10.780 0.299 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.572 -11.500 1.142 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.936 -10.372 0.960 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.632 -10.012 2.117 1.00 0.00 H new ATOM 481 N ASP A 34 0.781 -7.562 -2.289 1.00 0.00 N ATOM 482 CA ASP A 34 1.530 -7.300 -3.509 1.00 0.00 C ATOM 483 C ASP A 34 1.956 -5.838 -3.584 1.00 0.00 C ATOM 484 O ASP A 34 2.088 -5.268 -4.665 1.00 0.00 O ATOM 485 CB ASP A 34 0.705 -7.678 -4.736 1.00 0.00 C ATOM 486 CG ASP A 34 1.066 -9.046 -5.275 1.00 0.00 C ATOM 487 OD1 ASP A 34 2.101 -9.610 -4.850 1.00 0.00 O ATOM 488 OD2 ASP A 34 0.307 -9.574 -6.117 1.00 0.00 O ATOM 0 H ASP A 34 -0.225 -7.415 -2.370 1.00 0.00 H new ATOM 0 HA ASP A 34 2.429 -7.916 -3.492 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.354 -7.660 -4.478 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.856 -6.932 -5.516 1.00 0.00 H new ATOM 493 N TYR A 35 2.193 -5.242 -2.423 1.00 0.00 N ATOM 494 CA TYR A 35 2.623 -3.856 -2.338 1.00 0.00 C ATOM 495 C TYR A 35 4.005 -3.710 -2.958 1.00 0.00 C ATOM 496 O TYR A 35 4.294 -2.751 -3.672 1.00 0.00 O ATOM 497 CB TYR A 35 2.645 -3.412 -0.871 1.00 0.00 C ATOM 498 CG TYR A 35 3.458 -2.165 -0.604 1.00 0.00 C ATOM 499 CD1 TYR A 35 3.096 -0.951 -1.161 1.00 0.00 C ATOM 500 CD2 TYR A 35 4.586 -2.206 0.205 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.826 0.192 -0.922 1.00 0.00 C ATOM 502 CE2 TYR A 35 5.324 -1.067 0.451 1.00 0.00 C ATOM 503 CZ TYR A 35 4.940 0.132 -0.113 1.00 0.00 C ATOM 504 OH TYR A 35 5.671 1.269 0.127 1.00 0.00 O ATOM 0 H TYR A 35 2.093 -5.704 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 35 1.924 -3.223 -2.885 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.620 -3.240 -0.542 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.042 -4.226 -0.264 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.224 -0.899 -1.796 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.890 -3.143 0.648 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.527 1.130 -1.366 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.199 -1.114 1.083 1.00 0.00 H new ATOM 0 HH TYR A 35 6.423 1.056 0.717 1.00 0.00 H new ATOM 514 N THR A 36 4.849 -4.685 -2.685 1.00 0.00 N ATOM 515 CA THR A 36 6.195 -4.693 -3.204 1.00 0.00 C ATOM 516 C THR A 36 6.195 -4.991 -4.699 1.00 0.00 C ATOM 517 O THR A 36 7.019 -4.470 -5.445 1.00 0.00 O ATOM 518 CB THR A 36 7.030 -5.735 -2.451 1.00 0.00 C ATOM 519 OG1 THR A 36 6.151 -6.686 -1.828 1.00 0.00 O ATOM 520 CG2 THR A 36 7.872 -5.063 -1.388 1.00 0.00 C ATOM 0 H THR A 36 4.619 -5.488 -2.100 1.00 0.00 H new ATOM 0 HA THR A 36 6.635 -3.707 -3.057 1.00 0.00 H new ATOM 0 HB THR A 36 7.688 -6.241 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.681 -7.355 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.460 -5.814 -0.861 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.541 -4.341 -1.856 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.222 -4.549 -0.680 1.00 0.00 H new ATOM 528 N ALA A 37 5.257 -5.824 -5.121 1.00 0.00 N ATOM 529 CA ALA A 37 5.116 -6.175 -6.526 1.00 0.00 C ATOM 530 C ALA A 37 4.577 -5.012 -7.361 1.00 0.00 C ATOM 531 O ALA A 37 5.196 -4.602 -8.342 1.00 0.00 O ATOM 532 CB ALA A 37 4.209 -7.389 -6.667 1.00 0.00 C ATOM 0 H ALA A 37 4.578 -6.272 -4.506 1.00 0.00 H new ATOM 0 HA ALA A 37 6.109 -6.413 -6.908 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.107 -7.647 -7.721 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.642 -8.231 -6.128 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.227 -7.160 -6.253 1.00 0.00 H new ATOM 538 N GLU A 38 3.429 -4.478 -6.955 1.00 0.00 N ATOM 539 CA GLU A 38 2.691 -3.525 -7.780 1.00 0.00 C ATOM 540 C GLU A 38 2.956 -2.067 -7.399 1.00 0.00 C ATOM 541 O GLU A 38 2.371 -1.158 -7.987 1.00 0.00 O ATOM 542 CB GLU A 38 1.196 -3.821 -7.701 1.00 0.00 C ATOM 543 CG GLU A 38 0.794 -5.077 -8.455 1.00 0.00 C ATOM 544 CD GLU A 38 -0.397 -5.786 -7.843 1.00 0.00 C ATOM 545 OE1 GLU A 38 -0.762 -5.479 -6.691 1.00 0.00 O ATOM 546 OE2 GLU A 38 -0.974 -6.663 -8.527 1.00 0.00 O ATOM 0 H GLU A 38 2.989 -4.689 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 38 3.047 -3.651 -8.803 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.908 -3.925 -6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.642 -2.972 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.561 -4.814 -9.487 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.641 -5.762 -8.484 1.00 0.00 H new ATOM 553 N CYS A 39 3.800 -1.836 -6.407 1.00 0.00 N ATOM 554 CA CYS A 39 4.210 -0.471 -6.080 1.00 0.00 C ATOM 555 C CYS A 39 5.731 -0.362 -6.060 1.00 0.00 C ATOM 556 O CYS A 39 6.285 0.656 -6.469 1.00 0.00 O ATOM 557 CB CYS A 39 3.610 -0.003 -4.750 1.00 0.00 C ATOM 558 SG CYS A 39 2.226 1.173 -4.937 1.00 0.00 S ATOM 0 H CYS A 39 4.212 -2.561 -5.819 1.00 0.00 H new ATOM 0 HA CYS A 39 3.825 0.188 -6.858 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.262 -0.873 -4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.393 0.465 -4.154 1.00 0.00 H new ATOM 563 N LYS A 40 6.392 -1.416 -5.581 1.00 0.00 N ATOM 564 CA LYS A 40 7.850 -1.532 -5.661 1.00 0.00 C ATOM 565 C LYS A 40 8.565 -0.394 -4.927 1.00 0.00 C ATOM 566 O LYS A 40 9.106 0.514 -5.557 1.00 0.00 O ATOM 567 CB LYS A 40 8.293 -1.571 -7.129 1.00 0.00 C ATOM 568 CG LYS A 40 8.946 -2.879 -7.538 1.00 0.00 C ATOM 569 CD LYS A 40 10.440 -2.706 -7.758 1.00 0.00 C ATOM 570 CE LYS A 40 11.245 -3.619 -6.846 1.00 0.00 C ATOM 571 NZ LYS A 40 12.398 -4.245 -7.546 1.00 0.00 N ATOM 0 H LYS A 40 5.936 -2.209 -5.129 1.00 0.00 H new ATOM 0 HA LYS A 40 8.130 -2.462 -5.167 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.426 -1.394 -7.765 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.992 -0.755 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.774 -3.630 -6.767 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.482 -3.249 -8.452 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.683 -2.922 -8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.719 -1.668 -7.574 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.609 -3.047 -5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.595 -4.400 -6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.706 -5.088 -7.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.113 -4.520 -8.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.183 -3.565 -7.599 1.00 0.00 H new ATOM 585 N PRO A 41 8.585 -0.433 -3.584 1.00 0.00 N ATOM 586 CA PRO A 41 9.294 0.571 -2.781 1.00 0.00 C ATOM 587 C PRO A 41 10.792 0.583 -3.080 1.00 0.00 C ATOM 588 O PRO A 41 11.329 1.582 -3.566 1.00 0.00 O ATOM 589 CB PRO A 41 9.030 0.139 -1.333 1.00 0.00 C ATOM 590 CG PRO A 41 8.599 -1.290 -1.419 1.00 0.00 C ATOM 591 CD PRO A 41 7.912 -1.437 -2.746 1.00 0.00 C ATOM 0 HA PRO A 41 8.950 1.583 -2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.927 0.243 -0.722 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.258 0.756 -0.873 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.455 -1.961 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.925 -1.544 -0.601 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.028 -2.443 -3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.842 -1.246 -2.669 1.00 0.00 H new ATOM 599 N GLN A 42 11.457 -0.534 -2.795 1.00 0.00 N ATOM 600 CA GLN A 42 12.874 -0.697 -3.078 1.00 0.00 C ATOM 601 C GLN A 42 13.296 -2.134 -2.805 1.00 0.00 C ATOM 602 O GLN A 42 12.830 -2.745 -1.844 1.00 0.00 O ATOM 603 CB GLN A 42 13.707 0.259 -2.221 1.00 0.00 C ATOM 604 CG GLN A 42 15.115 0.455 -2.741 1.00 0.00 C ATOM 605 CD GLN A 42 16.137 0.527 -1.625 1.00 0.00 C ATOM 606 OE1 GLN A 42 16.745 -0.476 -1.257 1.00 0.00 O ATOM 607 NE2 GLN A 42 16.329 1.718 -1.078 1.00 0.00 N ATOM 0 H GLN A 42 11.025 -1.350 -2.361 1.00 0.00 H new ATOM 0 HA GLN A 42 13.046 -0.464 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 42 13.206 1.226 -2.176 1.00 0.00 H new ATOM 0 HB3 GLN A 42 13.753 -0.124 -1.202 1.00 0.00 H new ATOM 0 HG2 GLN A 42 15.370 -0.366 -3.411 1.00 0.00 H new ATOM 0 HG3 GLN A 42 15.158 1.372 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 42 15.803 2.524 -1.414 1.00 0.00 H new ATOM 0 HE22 GLN A 42 17.003 1.829 -0.321 1.00 0.00 H new ATOM 616 N VAL A 43 14.145 -2.681 -3.669 1.00 0.00 N ATOM 617 CA VAL A 43 14.712 -4.006 -3.459 1.00 0.00 C ATOM 618 C VAL A 43 16.231 -3.934 -3.572 1.00 0.00 C ATOM 619 O VAL A 43 16.772 -3.522 -4.604 1.00 0.00 O ATOM 620 CB VAL A 43 14.154 -5.039 -4.473 1.00 0.00 C ATOM 621 CG1 VAL A 43 15.058 -6.262 -4.574 1.00 0.00 C ATOM 622 CG2 VAL A 43 12.741 -5.455 -4.089 1.00 0.00 C ATOM 0 H VAL A 43 14.456 -2.223 -4.526 1.00 0.00 H new ATOM 0 HA VAL A 43 14.429 -4.339 -2.461 1.00 0.00 H new ATOM 0 HB VAL A 43 14.125 -4.561 -5.452 1.00 0.00 H new ATOM 0 HG11 VAL A 43 14.639 -6.966 -5.293 1.00 0.00 H new ATOM 0 HG12 VAL A 43 16.050 -5.955 -4.904 1.00 0.00 H new ATOM 0 HG13 VAL A 43 15.132 -6.741 -3.598 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.366 -6.180 -4.812 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.751 -5.904 -3.096 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.092 -4.579 -4.084 1.00 0.00 H new ATOM 632 N THR A 44 16.909 -4.309 -2.502 1.00 0.00 N ATOM 633 CA THR A 44 18.359 -4.294 -2.470 1.00 0.00 C ATOM 634 C THR A 44 18.898 -5.701 -2.219 1.00 0.00 C ATOM 635 O THR A 44 18.186 -6.690 -2.415 1.00 0.00 O ATOM 636 CB THR A 44 18.869 -3.338 -1.377 1.00 0.00 C ATOM 637 OG1 THR A 44 17.771 -2.885 -0.573 1.00 0.00 O ATOM 638 CG2 THR A 44 19.577 -2.144 -1.996 1.00 0.00 C ATOM 0 H THR A 44 16.473 -4.630 -1.637 1.00 0.00 H new ATOM 0 HA THR A 44 18.717 -3.942 -3.437 1.00 0.00 H new ATOM 0 HB THR A 44 19.579 -3.878 -0.751 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.470 -2.009 -0.894 1.00 0.00 H new ATOM 0 HG21 THR A 44 19.930 -1.481 -1.206 1.00 0.00 H new ATOM 0 HG22 THR A 44 20.426 -2.490 -2.586 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.884 -1.604 -2.641 1.00 0.00 H new ATOM 646 N ARG A 45 20.151 -5.795 -1.788 1.00 0.00 N ATOM 647 CA ARG A 45 20.753 -7.084 -1.486 1.00 0.00 C ATOM 648 C ARG A 45 20.619 -7.388 0.000 1.00 0.00 C ATOM 649 O ARG A 45 20.348 -8.521 0.387 1.00 0.00 O ATOM 650 CB ARG A 45 22.226 -7.102 -1.901 1.00 0.00 C ATOM 651 CG ARG A 45 22.612 -8.329 -2.709 1.00 0.00 C ATOM 652 CD ARG A 45 22.216 -8.180 -4.169 1.00 0.00 C ATOM 653 NE ARG A 45 20.822 -8.553 -4.405 1.00 0.00 N ATOM 654 CZ ARG A 45 20.181 -8.373 -5.559 1.00 0.00 C ATOM 655 NH1 ARG A 45 20.796 -7.813 -6.591 1.00 0.00 N ATOM 656 NH2 ARG A 45 18.914 -8.751 -5.669 1.00 0.00 N ATOM 0 H ARG A 45 20.767 -4.995 -1.641 1.00 0.00 H new ATOM 0 HA ARG A 45 20.228 -7.853 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 45 22.441 -6.208 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 45 22.848 -7.055 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 45 23.688 -8.490 -2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 45 22.129 -9.211 -2.288 1.00 0.00 H new ATOM 0 HD2 ARG A 45 22.372 -7.148 -4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 45 22.866 -8.802 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 45 20.306 -8.979 -3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 45 21.768 -7.516 -6.506 1.00 0.00 H new ATOM 0 HH12 ARG A 45 20.297 -7.679 -7.471 1.00 0.00 H new ATOM 0 HH21 ARG A 45 18.438 -9.176 -4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 45 18.416 -8.617 -6.549 1.00 0.00 H new ATOM 670 N GLY A 46 20.802 -6.365 0.823 1.00 0.00 N ATOM 671 CA GLY A 46 20.655 -6.536 2.253 1.00 0.00 C ATOM 672 C GLY A 46 21.793 -5.900 3.022 1.00 0.00 C ATOM 673 O GLY A 46 22.778 -6.563 3.354 1.00 0.00 O ATOM 0 H GLY A 46 21.049 -5.421 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.711 -6.097 2.575 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.609 -7.599 2.488 1.00 0.00 H new ATOM 677 N ASP A 47 21.661 -4.613 3.294 1.00 0.00 N ATOM 678 CA ASP A 47 22.673 -3.871 4.033 1.00 0.00 C ATOM 679 C ASP A 47 22.112 -2.521 4.447 1.00 0.00 C ATOM 680 O ASP A 47 22.662 -1.484 4.025 1.00 0.00 O ATOM 681 CB ASP A 47 23.933 -3.678 3.186 1.00 0.00 C ATOM 682 CG ASP A 47 25.183 -3.513 4.027 1.00 0.00 C ATOM 683 OD1 ASP A 47 25.156 -3.858 5.230 1.00 0.00 O ATOM 684 OD2 ASP A 47 26.207 -3.051 3.483 1.00 0.00 O ATOM 0 H ASP A 47 20.856 -4.054 3.012 1.00 0.00 H new ATOM 0 HA ASP A 47 22.945 -4.440 4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 47 24.056 -4.535 2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 47 23.808 -2.801 2.551 1.00 0.00 H new TER 689 ASP A 47