USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 325 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 37 THR OG1 : rot -136:sc= -1.44! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -9.46! C(o=-11!,f=-17!) USER MOD Set 2.1: A 16 HIS : no HE2:sc= -6.52! C(o=-8.6!,f=-10!) USER MOD Set 2.2: A 36 TYR OH : rot 160:sc= -2.07! USER MOD Set 3.1: A 32 CYS SG : rot -86:sc= -0.688 USER MOD Set 3.2: A 41 CYS SG : rot -120:sc= -7.93! USER MOD Set 4.1: A 6 CYS SG : rot 171:sc= -1.09! USER MOD Set 4.2: A 11 ASN : amide:sc= -2.47! C(o=-6.9!,f=-13!) USER MOD Set 4.3: A 14 CYS SG : rot -120:sc= -0.903! USER MOD Set 4.4: A 19 CYS SG : rot -82:sc= -2.16! USER MOD Set 4.5: A 30 CYS SG : rot 25:sc= -0.296 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.072 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 122:sc= -0.783! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -122:sc= -3.04! USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0312 F(o=-1.6,f=-0.031) USER MOD Single : A 21 TYR OH : rot 180:sc=-0.00187 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 58:sc= 0.486 USER MOD Single : A 27 GLN : amide:sc= -4.56! C(o=-4.6!,f=-7.1!) USER MOD Single : A 28 ASN : amide:sc= -0.613 K(o=-0.61,f=-4.3!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.736 11.181 -4.751 1.00 0.00 N ATOM 20 CA SER A 2 -6.788 12.215 -4.246 1.00 0.00 C ATOM 21 C SER A 2 -5.816 11.595 -3.238 1.00 0.00 C ATOM 22 O SER A 2 -5.617 12.109 -2.155 1.00 0.00 O ATOM 23 CB SER A 2 -7.669 13.261 -3.565 1.00 0.00 C ATOM 24 OG SER A 2 -7.706 14.436 -4.365 1.00 0.00 O ATOM 0 HA SER A 2 -6.185 12.647 -5.045 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.677 12.870 -3.426 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.278 13.494 -2.574 1.00 0.00 H new ATOM 0 HG SER A 2 -8.272 15.109 -3.932 1.00 0.00 H new ATOM 30 N ILE A 3 -5.211 10.494 -3.587 1.00 0.00 N ATOM 31 CA ILE A 3 -4.253 9.841 -2.650 1.00 0.00 C ATOM 32 C ILE A 3 -2.870 10.495 -2.766 1.00 0.00 C ATOM 33 O ILE A 3 -2.602 11.239 -3.689 1.00 0.00 O ATOM 34 CB ILE A 3 -4.220 8.372 -3.086 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.823 7.504 -1.893 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.212 8.173 -4.223 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.091 6.033 -2.218 1.00 0.00 C ATOM 0 H ILE A 3 -5.338 10.018 -4.480 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.549 9.940 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.209 8.085 -3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.768 7.649 -1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.389 7.801 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.201 7.124 -4.520 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.499 8.789 -5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.218 8.464 -3.883 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.807 5.415 -1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.151 5.895 -2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.506 5.740 -3.090 1.00 0.00 H new ATOM 49 N THR A 4 -1.995 10.230 -1.836 1.00 0.00 N ATOM 50 CA THR A 4 -0.637 10.845 -1.894 1.00 0.00 C ATOM 51 C THR A 4 0.434 9.817 -1.526 1.00 0.00 C ATOM 52 O THR A 4 0.144 8.769 -0.988 1.00 0.00 O ATOM 53 CB THR A 4 -0.671 11.963 -0.855 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.910 12.653 -0.943 1.00 0.00 O ATOM 55 CG2 THR A 4 0.480 12.938 -1.109 1.00 0.00 C ATOM 0 H THR A 4 -2.160 9.615 -1.039 1.00 0.00 H new ATOM 0 HA THR A 4 -0.396 11.211 -2.892 1.00 0.00 H new ATOM 0 HB THR A 4 -0.564 11.535 0.142 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.933 13.370 -0.275 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.453 13.735 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.429 12.407 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.379 13.368 -2.106 1.00 0.00 H new ATOM 63 N LYS A 5 1.671 10.112 -1.808 1.00 0.00 N ATOM 64 CA LYS A 5 2.762 9.152 -1.472 1.00 0.00 C ATOM 65 C LYS A 5 3.327 9.458 -0.081 1.00 0.00 C ATOM 66 O LYS A 5 3.256 10.573 0.396 1.00 0.00 O ATOM 67 CB LYS A 5 3.830 9.373 -2.544 1.00 0.00 C ATOM 68 CG LYS A 5 4.869 8.251 -2.469 1.00 0.00 C ATOM 69 CD LYS A 5 5.515 8.061 -3.843 1.00 0.00 C ATOM 70 CE LYS A 5 6.564 6.949 -3.766 1.00 0.00 C ATOM 71 NZ LYS A 5 6.902 6.641 -5.184 1.00 0.00 N ATOM 0 H LYS A 5 1.976 10.976 -2.257 1.00 0.00 H new ATOM 0 HA LYS A 5 2.411 8.120 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.370 9.392 -3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.312 10.340 -2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.630 8.495 -1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.396 7.324 -2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.755 7.808 -4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.979 8.991 -4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.444 7.274 -3.212 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.172 6.071 -3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.617 5.886 -5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.046 6.328 -5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.279 7.494 -5.644 1.00 0.00 H new ATOM 85 N CYS A 6 3.885 8.476 0.571 1.00 0.00 N ATOM 86 CA CYS A 6 4.453 8.712 1.930 1.00 0.00 C ATOM 87 C CYS A 6 5.934 9.085 1.828 1.00 0.00 C ATOM 88 O CYS A 6 6.342 9.807 0.939 1.00 0.00 O ATOM 89 CB CYS A 6 4.285 7.382 2.665 1.00 0.00 C ATOM 90 SG CYS A 6 2.542 6.891 2.635 1.00 0.00 S ATOM 0 H CYS A 6 3.973 7.521 0.223 1.00 0.00 H new ATOM 0 HA CYS A 6 3.955 9.531 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.898 6.614 2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.629 7.477 3.695 1.00 0.00 H new ATOM 0 HG CYS A 6 2.425 5.677 3.085 1.00 0.00 H new ATOM 95 N SER A 7 6.741 8.601 2.732 1.00 0.00 N ATOM 96 CA SER A 7 8.194 8.928 2.689 1.00 0.00 C ATOM 97 C SER A 7 8.988 7.888 3.486 1.00 0.00 C ATOM 98 O SER A 7 8.553 6.767 3.661 1.00 0.00 O ATOM 99 CB SER A 7 8.300 10.310 3.335 1.00 0.00 C ATOM 100 OG SER A 7 8.844 10.179 4.642 1.00 0.00 O ATOM 0 H SER A 7 6.456 7.992 3.499 1.00 0.00 H new ATOM 0 HA SER A 7 8.598 8.922 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.932 10.959 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.317 10.778 3.383 1.00 0.00 H new ATOM 0 HG SER A 7 9.662 10.714 4.711 1.00 0.00 H new ATOM 106 N SER A 8 10.145 8.245 3.973 1.00 0.00 N ATOM 107 CA SER A 8 10.954 7.268 4.757 1.00 0.00 C ATOM 108 C SER A 8 10.418 7.179 6.190 1.00 0.00 C ATOM 109 O SER A 8 9.635 8.003 6.621 1.00 0.00 O ATOM 110 CB SER A 8 12.375 7.831 4.749 1.00 0.00 C ATOM 111 OG SER A 8 13.267 6.844 4.249 1.00 0.00 O ATOM 0 H SER A 8 10.564 9.168 3.863 1.00 0.00 H new ATOM 0 HA SER A 8 10.915 6.263 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.420 8.727 4.129 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.668 8.126 5.757 1.00 0.00 H new ATOM 0 HG SER A 8 14.179 7.202 4.241 1.00 0.00 H new ATOM 117 N ASP A 9 10.828 6.186 6.932 1.00 0.00 N ATOM 118 CA ASP A 9 10.334 6.051 8.332 1.00 0.00 C ATOM 119 C ASP A 9 8.805 6.131 8.363 1.00 0.00 C ATOM 120 O ASP A 9 8.209 6.419 9.383 1.00 0.00 O ATOM 121 CB ASP A 9 10.948 7.233 9.083 1.00 0.00 C ATOM 122 CG ASP A 9 12.474 7.140 9.025 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.003 6.134 9.467 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.085 8.076 8.538 1.00 0.00 O ATOM 0 H ASP A 9 11.482 5.464 6.630 1.00 0.00 H new ATOM 0 HA ASP A 9 10.611 5.096 8.778 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.614 8.171 8.641 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.613 7.232 10.120 1.00 0.00 H new ATOM 129 N MET A 10 8.164 5.879 7.254 1.00 0.00 N ATOM 130 CA MET A 10 6.674 5.944 7.221 1.00 0.00 C ATOM 131 C MET A 10 6.103 4.672 6.587 1.00 0.00 C ATOM 132 O MET A 10 4.946 4.615 6.223 1.00 0.00 O ATOM 133 CB MET A 10 6.349 7.163 6.357 1.00 0.00 C ATOM 134 CG MET A 10 5.053 7.811 6.850 1.00 0.00 C ATOM 135 SD MET A 10 5.375 8.714 8.385 1.00 0.00 S ATOM 136 CE MET A 10 4.283 10.119 8.054 1.00 0.00 C ATOM 0 H MET A 10 8.607 5.631 6.369 1.00 0.00 H new ATOM 0 HA MET A 10 6.243 6.024 8.219 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.167 7.882 6.402 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.244 6.865 5.314 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.662 8.489 6.092 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.293 7.048 7.017 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.326 10.818 8.889 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.605 10.623 7.143 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.260 9.764 7.930 1.00 0.00 H new ATOM 146 N ASN A 11 6.907 3.653 6.449 1.00 0.00 N ATOM 147 CA ASN A 11 6.408 2.389 5.836 1.00 0.00 C ATOM 148 C ASN A 11 6.508 1.235 6.837 1.00 0.00 C ATOM 149 O ASN A 11 6.253 1.397 8.013 1.00 0.00 O ATOM 150 CB ASN A 11 7.326 2.143 4.639 1.00 0.00 C ATOM 151 CG ASN A 11 7.317 3.372 3.729 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.660 4.352 4.018 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.025 3.362 2.632 1.00 0.00 N ATOM 0 H ASN A 11 7.886 3.641 6.734 1.00 0.00 H new ATOM 0 HA ASN A 11 5.361 2.459 5.541 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.340 1.938 4.981 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.993 1.265 4.086 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.026 4.177 2.018 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.577 2.539 2.389 1.00 0.00 H new ATOM 160 N GLY A 12 6.874 0.069 6.378 1.00 0.00 N ATOM 161 CA GLY A 12 6.986 -1.095 7.302 1.00 0.00 C ATOM 162 C GLY A 12 5.651 -1.840 7.340 1.00 0.00 C ATOM 163 O GLY A 12 5.121 -2.133 8.394 1.00 0.00 O ATOM 0 H GLY A 12 7.100 -0.128 5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.779 -1.764 6.968 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.255 -0.755 8.302 1.00 0.00 H new ATOM 167 N TYR A 13 5.102 -2.146 6.197 1.00 0.00 N ATOM 168 CA TYR A 13 3.798 -2.869 6.162 1.00 0.00 C ATOM 169 C TYR A 13 3.664 -3.641 4.846 1.00 0.00 C ATOM 170 O TYR A 13 3.723 -4.853 4.822 1.00 0.00 O ATOM 171 CB TYR A 13 2.740 -1.767 6.272 1.00 0.00 C ATOM 172 CG TYR A 13 1.387 -2.297 5.876 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.900 -3.474 6.453 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.607 -1.599 4.944 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.363 -3.956 6.098 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.658 -2.081 4.591 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.144 -3.260 5.167 1.00 0.00 C ATOM 178 OH TYR A 13 -2.392 -3.731 4.824 1.00 0.00 O ATOM 0 H TYR A 13 5.500 -1.927 5.284 1.00 0.00 H new ATOM 0 HA TYR A 13 3.697 -3.602 6.962 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.705 -1.389 7.294 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.011 -0.928 5.631 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.500 -4.011 7.173 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.982 -0.690 4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.737 -4.866 6.542 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.260 -1.543 3.874 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.428 -3.887 3.857 1.00 0.00 H new ATOM 188 N CYS A 14 3.493 -2.953 3.750 1.00 0.00 N ATOM 189 CA CYS A 14 3.363 -3.659 2.442 1.00 0.00 C ATOM 190 C CYS A 14 4.746 -3.889 1.821 1.00 0.00 C ATOM 191 O CYS A 14 5.519 -2.968 1.648 1.00 0.00 O ATOM 192 CB CYS A 14 2.528 -2.723 1.565 1.00 0.00 C ATOM 193 SG CYS A 14 3.347 -1.112 1.442 1.00 0.00 S ATOM 0 H CYS A 14 3.438 -1.936 3.703 1.00 0.00 H new ATOM 0 HA CYS A 14 2.898 -4.639 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.402 -3.155 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.531 -2.604 1.989 1.00 0.00 H new ATOM 0 HG CYS A 14 2.557 -0.188 1.902 1.00 0.00 H new ATOM 198 N LEU A 15 5.062 -5.111 1.481 1.00 0.00 N ATOM 199 CA LEU A 15 6.394 -5.392 0.867 1.00 0.00 C ATOM 200 C LEU A 15 6.307 -5.276 -0.657 1.00 0.00 C ATOM 201 O LEU A 15 7.115 -4.626 -1.288 1.00 0.00 O ATOM 202 CB LEU A 15 6.748 -6.831 1.269 1.00 0.00 C ATOM 203 CG LEU A 15 6.481 -7.066 2.763 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.363 -8.215 3.258 1.00 0.00 C ATOM 205 CD2 LEU A 15 6.808 -5.803 3.567 1.00 0.00 C ATOM 0 H LEU A 15 4.458 -5.924 1.601 1.00 0.00 H new ATOM 0 HA LEU A 15 7.150 -4.684 1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.161 -7.533 0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.797 -7.026 1.048 1.00 0.00 H new ATOM 0 HG LEU A 15 5.428 -7.314 2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.177 -8.386 4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.129 -9.121 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.412 -7.958 3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.614 -5.984 4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.858 -5.546 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.185 -4.979 3.220 1.00 0.00 H new ATOM 217 N HIS A 16 5.331 -5.907 -1.254 1.00 0.00 N ATOM 218 CA HIS A 16 5.194 -5.836 -2.739 1.00 0.00 C ATOM 219 C HIS A 16 4.043 -4.902 -3.117 1.00 0.00 C ATOM 220 O HIS A 16 2.966 -5.337 -3.470 1.00 0.00 O ATOM 221 CB HIS A 16 4.885 -7.270 -3.182 1.00 0.00 C ATOM 222 CG HIS A 16 5.789 -8.226 -2.455 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.569 -8.583 -1.136 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.923 -8.898 -2.841 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.546 -9.430 -0.774 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.400 -9.658 -1.776 1.00 0.00 N ATOM 0 H HIS A 16 4.624 -6.468 -0.779 1.00 0.00 H new ATOM 0 HA HIS A 16 6.093 -5.447 -3.217 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.842 -7.509 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.026 -7.367 -4.258 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.803 -8.261 -0.545 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.375 -8.845 -3.820 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.631 -9.873 0.207 1.00 0.00 H new ATOM 234 N GLY A 17 4.263 -3.619 -3.041 1.00 0.00 N ATOM 235 CA GLY A 17 3.181 -2.658 -3.393 1.00 0.00 C ATOM 236 C GLY A 17 3.717 -1.229 -3.293 1.00 0.00 C ATOM 237 O GLY A 17 4.872 -1.010 -2.985 1.00 0.00 O ATOM 0 H GLY A 17 5.144 -3.195 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.821 -2.853 -4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.332 -2.787 -2.722 1.00 0.00 H new ATOM 241 N GLN A 18 2.889 -0.255 -3.550 1.00 0.00 N ATOM 242 CA GLN A 18 3.356 1.159 -3.465 1.00 0.00 C ATOM 243 C GLN A 18 2.745 1.845 -2.241 1.00 0.00 C ATOM 244 O GLN A 18 1.591 1.644 -1.918 1.00 0.00 O ATOM 245 CB GLN A 18 2.860 1.819 -4.753 1.00 0.00 C ATOM 246 CG GLN A 18 3.537 1.165 -5.958 1.00 0.00 C ATOM 247 CD GLN A 18 2.535 0.260 -6.678 1.00 0.00 C ATOM 248 OE1 GLN A 18 2.462 -1.001 -6.350 1.00 0.00 O flip ATOM 249 NE2 GLN A 18 1.811 0.705 -7.546 1.00 0.00 N flip ATOM 0 H GLN A 18 1.911 -0.375 -3.815 1.00 0.00 H new ATOM 0 HA GLN A 18 4.439 1.230 -3.362 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.778 1.718 -4.832 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.080 2.886 -4.735 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.907 1.930 -6.640 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.400 0.584 -5.633 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.868 1.691 -7.802 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.146 0.093 -8.019 1.00 0.00 H new ATOM 258 N CYS A 19 3.506 2.655 -1.559 1.00 0.00 N ATOM 259 CA CYS A 19 2.964 3.354 -0.359 1.00 0.00 C ATOM 260 C CYS A 19 2.132 4.563 -0.794 1.00 0.00 C ATOM 261 O CYS A 19 2.410 5.189 -1.798 1.00 0.00 O ATOM 262 CB CYS A 19 4.194 3.803 0.430 1.00 0.00 C ATOM 263 SG CYS A 19 3.709 4.195 2.129 1.00 0.00 S ATOM 0 H CYS A 19 4.480 2.864 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 19 2.314 2.714 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.948 3.016 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.644 4.677 -0.042 1.00 0.00 H new ATOM 0 HG CYS A 19 3.224 5.400 2.175 1.00 0.00 H new ATOM 268 N ILE A 20 1.112 4.895 -0.053 1.00 0.00 N ATOM 269 CA ILE A 20 0.264 6.063 -0.438 1.00 0.00 C ATOM 270 C ILE A 20 -0.414 6.652 0.806 1.00 0.00 C ATOM 271 O ILE A 20 -0.097 6.297 1.924 1.00 0.00 O ATOM 272 CB ILE A 20 -0.795 5.524 -1.420 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.379 4.159 -1.986 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.953 6.506 -2.583 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.470 3.644 -2.926 1.00 0.00 C ATOM 0 H ILE A 20 0.828 4.412 0.799 1.00 0.00 H new ATOM 0 HA ILE A 20 0.858 6.854 -0.895 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.735 5.412 -0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.566 4.248 -2.522 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.219 3.450 -1.174 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.701 6.128 -3.279 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.271 7.476 -2.200 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.001 6.615 -3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.176 2.675 -3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.405 3.540 -2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.608 4.350 -3.745 1.00 0.00 H new ATOM 287 N TYR A 21 -1.345 7.552 0.622 1.00 0.00 N ATOM 288 CA TYR A 21 -2.042 8.163 1.793 1.00 0.00 C ATOM 289 C TYR A 21 -3.489 8.504 1.418 1.00 0.00 C ATOM 290 O TYR A 21 -3.743 9.146 0.419 1.00 0.00 O ATOM 291 CB TYR A 21 -1.250 9.433 2.106 1.00 0.00 C ATOM 292 CG TYR A 21 -2.059 10.324 3.015 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.032 11.174 2.475 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.837 10.303 4.398 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.781 12.002 3.318 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.587 11.132 5.240 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.559 11.981 4.701 1.00 0.00 C ATOM 298 OH TYR A 21 -4.299 12.799 5.530 1.00 0.00 O ATOM 0 H TYR A 21 -1.653 7.891 -0.290 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.085 7.492 2.651 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.304 9.175 2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.010 9.961 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.204 11.190 1.409 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.087 9.647 4.815 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.531 12.658 2.902 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.415 11.116 6.306 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.021 12.661 6.459 1.00 0.00 H new ATOM 308 N LEU A 22 -4.438 8.071 2.203 1.00 0.00 N ATOM 309 CA LEU A 22 -5.869 8.363 1.874 1.00 0.00 C ATOM 310 C LEU A 22 -6.282 9.748 2.387 1.00 0.00 C ATOM 311 O LEU A 22 -6.038 10.099 3.525 1.00 0.00 O ATOM 312 CB LEU A 22 -6.672 7.266 2.577 1.00 0.00 C ATOM 313 CG LEU A 22 -7.244 6.299 1.538 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.416 6.963 0.815 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.159 5.931 0.521 1.00 0.00 C ATOM 0 H LEU A 22 -4.289 7.530 3.055 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.041 8.372 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.034 6.727 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.480 7.710 3.159 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.589 5.395 2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.824 6.275 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.191 7.220 1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.070 7.869 0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.571 5.242 -0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.809 6.833 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.324 5.455 1.036 1.00 0.00 H new ATOM 327 N VAL A 23 -6.912 10.535 1.552 1.00 0.00 N ATOM 328 CA VAL A 23 -7.349 11.896 1.987 1.00 0.00 C ATOM 329 C VAL A 23 -8.766 11.847 2.567 1.00 0.00 C ATOM 330 O VAL A 23 -9.121 12.637 3.419 1.00 0.00 O ATOM 331 CB VAL A 23 -7.314 12.754 0.724 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.486 12.378 -0.183 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.423 14.229 1.116 1.00 0.00 C ATOM 0 H VAL A 23 -7.143 10.294 0.588 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.705 12.299 2.769 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.378 12.584 0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.460 12.991 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.411 11.326 -0.458 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.424 12.549 0.345 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.399 14.847 0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.361 14.396 1.646 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.588 14.496 1.763 1.00 0.00 H new ATOM 343 N ASP A 24 -9.575 10.920 2.130 1.00 0.00 N ATOM 344 CA ASP A 24 -10.959 10.828 2.683 1.00 0.00 C ATOM 345 C ASP A 24 -10.899 10.145 4.048 1.00 0.00 C ATOM 346 O ASP A 24 -11.822 10.206 4.836 1.00 0.00 O ATOM 347 CB ASP A 24 -11.738 9.973 1.681 1.00 0.00 C ATOM 348 CG ASP A 24 -11.000 8.652 1.450 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.001 7.831 2.351 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.449 8.486 0.375 1.00 0.00 O ATOM 0 H ASP A 24 -9.341 10.227 1.419 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.430 11.801 2.819 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.743 9.779 2.057 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.848 10.509 0.738 1.00 0.00 H new ATOM 355 N MET A 25 -9.794 9.514 4.333 1.00 0.00 N ATOM 356 CA MET A 25 -9.612 8.837 5.642 1.00 0.00 C ATOM 357 C MET A 25 -8.149 8.991 6.051 1.00 0.00 C ATOM 358 O MET A 25 -7.406 8.032 6.102 1.00 0.00 O ATOM 359 CB MET A 25 -9.958 7.369 5.390 1.00 0.00 C ATOM 360 CG MET A 25 -11.439 7.133 5.692 1.00 0.00 C ATOM 361 SD MET A 25 -11.605 6.309 7.295 1.00 0.00 S ATOM 362 CE MET A 25 -13.266 6.909 7.690 1.00 0.00 C ATOM 0 H MET A 25 -8.997 9.439 3.701 1.00 0.00 H new ATOM 0 HA MET A 25 -10.234 9.249 6.437 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.741 7.106 4.355 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.341 6.726 6.018 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.975 8.082 5.702 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.888 6.522 4.909 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.575 6.515 8.658 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.260 7.998 7.727 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.965 6.576 6.923 1.00 0.00 H new ATOM 372 N SER A 26 -7.738 10.210 6.304 1.00 0.00 N ATOM 373 CA SER A 26 -6.317 10.495 6.679 1.00 0.00 C ATOM 374 C SER A 26 -5.677 9.307 7.398 1.00 0.00 C ATOM 375 O SER A 26 -5.706 9.202 8.608 1.00 0.00 O ATOM 376 CB SER A 26 -6.389 11.709 7.601 1.00 0.00 C ATOM 377 OG SER A 26 -7.295 11.442 8.663 1.00 0.00 O ATOM 0 H SER A 26 -8.338 11.034 6.266 1.00 0.00 H new ATOM 0 HA SER A 26 -5.700 10.679 5.799 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.400 11.936 8.000 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.715 12.586 7.041 1.00 0.00 H new ATOM 0 HG SER A 26 -7.000 10.646 9.152 1.00 0.00 H new ATOM 383 N GLN A 27 -5.088 8.420 6.647 1.00 0.00 N ATOM 384 CA GLN A 27 -4.426 7.233 7.252 1.00 0.00 C ATOM 385 C GLN A 27 -3.382 6.680 6.277 1.00 0.00 C ATOM 386 O GLN A 27 -3.327 7.071 5.126 1.00 0.00 O ATOM 387 CB GLN A 27 -5.551 6.221 7.495 1.00 0.00 C ATOM 388 CG GLN A 27 -5.900 5.502 6.189 1.00 0.00 C ATOM 389 CD GLN A 27 -7.414 5.303 6.106 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.110 5.424 7.095 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.958 4.999 4.959 1.00 0.00 N ATOM 0 H GLN A 27 -5.037 8.468 5.629 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.904 7.467 8.180 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.242 5.496 8.248 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.432 6.731 7.886 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.552 6.085 5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.393 4.538 6.145 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.374 4.897 4.129 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.967 4.863 4.893 1.00 0.00 H new ATOM 400 N ASN A 28 -2.554 5.780 6.726 1.00 0.00 N ATOM 401 CA ASN A 28 -1.512 5.214 5.822 1.00 0.00 C ATOM 402 C ASN A 28 -2.126 4.185 4.871 1.00 0.00 C ATOM 403 O ASN A 28 -2.753 3.231 5.290 1.00 0.00 O ATOM 404 CB ASN A 28 -0.499 4.549 6.754 1.00 0.00 C ATOM 405 CG ASN A 28 0.188 5.616 7.608 1.00 0.00 C ATOM 406 OD1 ASN A 28 -0.324 6.707 7.766 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.332 5.344 8.174 1.00 0.00 N ATOM 0 H ASN A 28 -2.552 5.412 7.677 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.052 5.980 5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.000 3.823 7.394 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.242 4.002 6.171 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.796 6.047 8.749 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.762 4.428 8.041 1.00 0.00 H new ATOM 414 N TYR A 29 -1.944 4.370 3.594 1.00 0.00 N ATOM 415 CA TYR A 29 -2.508 3.405 2.609 1.00 0.00 C ATOM 416 C TYR A 29 -1.373 2.625 1.940 1.00 0.00 C ATOM 417 O TYR A 29 -0.239 3.059 1.920 1.00 0.00 O ATOM 418 CB TYR A 29 -3.245 4.270 1.586 1.00 0.00 C ATOM 419 CG TYR A 29 -4.115 3.395 0.717 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.576 2.785 -0.422 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.459 3.193 1.050 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.381 1.973 -1.228 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.266 2.381 0.243 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.727 1.771 -0.896 1.00 0.00 C ATOM 425 OH TYR A 29 -6.521 0.970 -1.691 1.00 0.00 O ATOM 0 H TYR A 29 -1.427 5.150 3.188 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.171 2.673 3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.856 5.015 2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.528 4.813 0.970 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.539 2.941 -0.678 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.874 3.663 1.929 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.965 1.502 -2.106 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.304 2.226 0.499 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.427 0.935 -1.319 1.00 0.00 H new ATOM 435 N CYS A 30 -1.664 1.477 1.393 1.00 0.00 N ATOM 436 CA CYS A 30 -0.593 0.679 0.730 1.00 0.00 C ATOM 437 C CYS A 30 -1.200 -0.302 -0.275 1.00 0.00 C ATOM 438 O CYS A 30 -1.816 -1.283 0.095 1.00 0.00 O ATOM 439 CB CYS A 30 0.099 -0.080 1.864 1.00 0.00 C ATOM 440 SG CYS A 30 1.450 0.926 2.526 1.00 0.00 S ATOM 0 H CYS A 30 -2.594 1.058 1.376 1.00 0.00 H new ATOM 0 HA CYS A 30 0.102 1.310 0.176 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.618 -0.310 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.485 -1.031 1.497 1.00 0.00 H new ATOM 0 HG CYS A 30 1.211 2.182 2.292 1.00 0.00 H new ATOM 445 N ARG A 31 -1.027 -0.049 -1.543 1.00 0.00 N ATOM 446 CA ARG A 31 -1.590 -0.974 -2.569 1.00 0.00 C ATOM 447 C ARG A 31 -0.656 -2.172 -2.750 1.00 0.00 C ATOM 448 O ARG A 31 0.468 -2.034 -3.190 1.00 0.00 O ATOM 449 CB ARG A 31 -1.668 -0.150 -3.857 1.00 0.00 C ATOM 450 CG ARG A 31 -1.858 -1.086 -5.052 1.00 0.00 C ATOM 451 CD ARG A 31 -3.040 -2.020 -4.786 1.00 0.00 C ATOM 452 NE ARG A 31 -4.249 -1.165 -4.938 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.332 -1.654 -5.479 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.256 -2.329 -6.594 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.489 -1.468 -4.906 1.00 0.00 N ATOM 0 H ARG A 31 -0.522 0.756 -1.913 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.567 -1.365 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.496 0.556 -3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.757 0.436 -3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.036 -0.506 -5.957 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.952 -1.668 -5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.053 -2.851 -5.492 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.985 -2.451 -3.787 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.231 -0.196 -4.619 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.351 -2.474 -7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.102 -2.711 -7.017 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.548 -0.940 -4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.335 -1.850 -5.329 1.00 0.00 H new ATOM 469 N CYS A 32 -1.108 -3.348 -2.408 1.00 0.00 N ATOM 470 CA CYS A 32 -0.236 -4.551 -2.554 1.00 0.00 C ATOM 471 C CYS A 32 -0.215 -5.025 -4.009 1.00 0.00 C ATOM 472 O CYS A 32 -0.912 -4.501 -4.855 1.00 0.00 O ATOM 473 CB CYS A 32 -0.857 -5.621 -1.653 1.00 0.00 C ATOM 474 SG CYS A 32 -0.626 -5.156 0.082 1.00 0.00 S ATOM 0 H CYS A 32 -2.040 -3.529 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 32 0.796 -4.336 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.919 -5.726 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.394 -6.588 -1.846 1.00 0.00 H new ATOM 0 HG CYS A 32 0.529 -5.585 0.496 1.00 0.00 H new ATOM 479 N GLU A 33 0.587 -6.012 -4.305 1.00 0.00 N ATOM 480 CA GLU A 33 0.663 -6.522 -5.701 1.00 0.00 C ATOM 481 C GLU A 33 -0.519 -7.449 -5.995 1.00 0.00 C ATOM 482 O GLU A 33 -0.681 -8.482 -5.376 1.00 0.00 O ATOM 483 CB GLU A 33 1.984 -7.290 -5.764 1.00 0.00 C ATOM 484 CG GLU A 33 1.981 -8.225 -6.974 1.00 0.00 C ATOM 485 CD GLU A 33 3.416 -8.441 -7.458 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.262 -8.734 -6.629 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.644 -8.308 -8.649 1.00 0.00 O ATOM 0 H GLU A 33 1.194 -6.487 -3.637 1.00 0.00 H new ATOM 0 HA GLU A 33 0.621 -5.721 -6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.818 -6.592 -5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.125 -7.865 -4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.529 -9.180 -6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.377 -7.799 -7.775 1.00 0.00 H new ATOM 494 N VAL A 34 -1.346 -7.087 -6.938 1.00 0.00 N ATOM 495 CA VAL A 34 -2.515 -7.947 -7.276 1.00 0.00 C ATOM 496 C VAL A 34 -2.056 -9.392 -7.485 1.00 0.00 C ATOM 497 O VAL A 34 -1.550 -9.748 -8.531 1.00 0.00 O ATOM 498 CB VAL A 34 -3.074 -7.367 -8.575 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.340 -8.129 -8.972 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.414 -5.889 -8.371 1.00 0.00 C ATOM 0 H VAL A 34 -1.262 -6.233 -7.489 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.264 -7.960 -6.484 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.328 -7.463 -9.364 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.738 -7.715 -9.898 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.100 -9.182 -9.119 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.085 -8.033 -8.182 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.813 -5.476 -9.298 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.159 -5.793 -7.581 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.513 -5.344 -8.089 1.00 0.00 H new ATOM 510 N GLY A 35 -2.226 -10.226 -6.497 1.00 0.00 N ATOM 511 CA GLY A 35 -1.796 -11.646 -6.639 1.00 0.00 C ATOM 512 C GLY A 35 -1.448 -12.217 -5.263 1.00 0.00 C ATOM 513 O GLY A 35 -1.367 -13.416 -5.082 1.00 0.00 O ATOM 0 H GLY A 35 -2.644 -9.986 -5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.592 -12.233 -7.097 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.932 -11.710 -7.300 1.00 0.00 H new ATOM 517 N TYR A 36 -1.242 -11.372 -4.290 1.00 0.00 N ATOM 518 CA TYR A 36 -0.901 -11.875 -2.929 1.00 0.00 C ATOM 519 C TYR A 36 -2.168 -12.340 -2.210 1.00 0.00 C ATOM 520 O TYR A 36 -3.267 -12.163 -2.697 1.00 0.00 O ATOM 521 CB TYR A 36 -0.272 -10.683 -2.208 1.00 0.00 C ATOM 522 CG TYR A 36 1.215 -10.902 -2.111 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.723 -11.768 -1.138 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.084 -10.253 -2.998 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.100 -11.988 -1.050 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.464 -10.472 -2.908 1.00 0.00 C ATOM 527 CZ TYR A 36 3.972 -11.340 -1.934 1.00 0.00 C ATOM 528 OH TYR A 36 5.331 -11.559 -1.844 1.00 0.00 O ATOM 0 H TYR A 36 -1.295 -10.357 -4.378 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.223 -12.728 -2.959 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.483 -9.761 -2.749 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.703 -10.574 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.051 -12.267 -0.455 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.690 -9.585 -3.750 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.492 -12.658 -0.300 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.136 -9.972 -3.589 1.00 0.00 H new ATOM 0 HH TYR A 36 5.759 -11.310 -2.690 1.00 0.00 H new ATOM 538 N THR A 37 -2.031 -12.941 -1.059 1.00 0.00 N ATOM 539 CA THR A 37 -3.250 -13.417 -0.331 1.00 0.00 C ATOM 540 C THR A 37 -3.445 -12.624 0.966 1.00 0.00 C ATOM 541 O THR A 37 -3.963 -13.121 1.945 1.00 0.00 O ATOM 542 CB THR A 37 -3.027 -14.916 -0.043 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.581 -15.249 1.221 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.533 -15.258 -0.045 1.00 0.00 C ATOM 0 H THR A 37 -1.142 -13.123 -0.593 1.00 0.00 H new ATOM 0 HA THR A 37 -4.152 -13.269 -0.924 1.00 0.00 H new ATOM 0 HB THR A 37 -3.519 -15.491 -0.828 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.954 -15.820 1.713 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.403 -16.320 0.160 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.107 -15.022 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.025 -14.675 0.723 1.00 0.00 H new ATOM 552 N GLY A 38 -3.046 -11.385 0.974 1.00 0.00 N ATOM 553 CA GLY A 38 -3.220 -10.560 2.201 1.00 0.00 C ATOM 554 C GLY A 38 -3.147 -9.076 1.838 1.00 0.00 C ATOM 555 O GLY A 38 -2.669 -8.707 0.785 1.00 0.00 O ATOM 0 H GLY A 38 -2.608 -10.908 0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.179 -10.783 2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.446 -10.805 2.929 1.00 0.00 H new ATOM 559 N VAL A 39 -3.612 -8.222 2.709 1.00 0.00 N ATOM 560 CA VAL A 39 -3.563 -6.758 2.424 1.00 0.00 C ATOM 561 C VAL A 39 -2.192 -6.201 2.815 1.00 0.00 C ATOM 562 O VAL A 39 -2.004 -5.007 2.931 1.00 0.00 O ATOM 563 CB VAL A 39 -4.667 -6.140 3.292 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.913 -7.022 3.250 1.00 0.00 C ATOM 565 CG2 VAL A 39 -4.190 -6.017 4.744 1.00 0.00 C ATOM 0 H VAL A 39 -4.024 -8.475 3.607 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.713 -6.534 1.368 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.903 -5.150 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.694 -6.579 3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.266 -7.104 2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.669 -8.014 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -4.981 -5.577 5.351 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.943 -7.006 5.131 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.306 -5.381 4.784 1.00 0.00 H new ATOM 575 N ARG A 40 -1.237 -7.062 3.026 1.00 0.00 N ATOM 576 CA ARG A 40 0.121 -6.596 3.422 1.00 0.00 C ATOM 577 C ARG A 40 1.175 -7.218 2.498 1.00 0.00 C ATOM 578 O ARG A 40 2.348 -7.240 2.802 1.00 0.00 O ATOM 579 CB ARG A 40 0.282 -7.066 4.872 1.00 0.00 C ATOM 580 CG ARG A 40 1.698 -6.762 5.370 1.00 0.00 C ATOM 581 CD ARG A 40 2.385 -8.050 5.844 1.00 0.00 C ATOM 582 NE ARG A 40 1.876 -9.142 4.964 1.00 0.00 N ATOM 583 CZ ARG A 40 1.481 -10.270 5.490 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.130 -10.781 6.501 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.437 -10.887 5.006 1.00 0.00 N ATOM 0 H ARG A 40 -1.339 -8.073 2.941 1.00 0.00 H new ATOM 0 HA ARG A 40 0.247 -5.516 3.340 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.450 -6.568 5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.086 -8.136 4.939 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.281 -6.304 4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.656 -6.042 6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.469 -7.963 5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.153 -8.253 6.890 1.00 0.00 H new ATOM 0 HE ARG A 40 1.837 -9.008 3.954 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.945 -10.299 6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.822 -11.662 6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.071 -10.488 4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.129 -11.768 5.417 1.00 0.00 H new ATOM 599 N CYS A 41 0.748 -7.707 1.357 1.00 0.00 N ATOM 600 CA CYS A 41 1.693 -8.328 0.373 1.00 0.00 C ATOM 601 C CYS A 41 2.923 -8.909 1.072 1.00 0.00 C ATOM 602 O CYS A 41 3.913 -8.235 1.275 1.00 0.00 O ATOM 603 CB CYS A 41 2.099 -7.208 -0.598 1.00 0.00 C ATOM 604 SG CYS A 41 2.317 -5.640 0.283 1.00 0.00 S ATOM 0 H CYS A 41 -0.228 -7.702 1.062 1.00 0.00 H new ATOM 0 HA CYS A 41 1.217 -9.157 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.026 -7.478 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.336 -7.094 -1.368 1.00 0.00 H new ATOM 0 HG CYS A 41 1.494 -4.755 -0.196 1.00 0.00 H new ATOM 609 N GLU A 42 2.864 -10.154 1.441 1.00 0.00 N ATOM 610 CA GLU A 42 4.030 -10.786 2.123 1.00 0.00 C ATOM 611 C GLU A 42 3.990 -12.303 1.944 1.00 0.00 C ATOM 612 O GLU A 42 5.008 -12.942 1.769 1.00 0.00 O ATOM 613 CB GLU A 42 3.888 -10.417 3.596 1.00 0.00 C ATOM 614 CG GLU A 42 5.211 -10.679 4.317 1.00 0.00 C ATOM 615 CD GLU A 42 5.383 -12.183 4.539 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.422 -12.815 4.943 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.473 -12.676 4.299 1.00 0.00 O ATOM 0 H GLU A 42 2.059 -10.765 1.301 1.00 0.00 H new ATOM 0 HA GLU A 42 4.979 -10.442 1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.610 -9.368 3.694 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.090 -11.002 4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.042 -10.290 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.226 -10.156 5.273 1.00 0.00 H new ATOM 624 N HIS A 43 2.823 -12.892 1.982 1.00 0.00 N ATOM 625 CA HIS A 43 2.744 -14.368 1.809 1.00 0.00 C ATOM 626 C HIS A 43 1.993 -14.719 0.517 1.00 0.00 C ATOM 627 O HIS A 43 0.907 -14.233 0.246 1.00 0.00 O ATOM 628 CB HIS A 43 2.045 -14.891 3.074 1.00 0.00 C ATOM 629 CG HIS A 43 0.562 -15.052 2.878 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.338 -14.051 3.199 1.00 0.00 N ATOM 631 CD2 HIS A 43 -0.192 -16.121 2.468 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.575 -14.536 2.986 1.00 0.00 C ATOM 633 NE2 HIS A 43 -1.544 -15.795 2.541 1.00 0.00 N ATOM 0 H HIS A 43 1.931 -12.418 2.124 1.00 0.00 H new ATOM 0 HA HIS A 43 3.724 -14.833 1.702 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.479 -15.850 3.357 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.228 -14.203 3.899 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.106 -13.116 3.536 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.202 -17.071 2.139 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.483 -13.975 3.154 1.00 0.00 H new ATOM 641 N PHE A 44 2.599 -15.548 -0.289 1.00 0.00 N ATOM 642 CA PHE A 44 1.984 -15.950 -1.585 1.00 0.00 C ATOM 643 C PHE A 44 1.055 -17.147 -1.370 1.00 0.00 C ATOM 644 O PHE A 44 1.439 -18.155 -0.813 1.00 0.00 O ATOM 645 CB PHE A 44 3.188 -16.321 -2.458 1.00 0.00 C ATOM 646 CG PHE A 44 2.797 -16.476 -3.914 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.088 -15.464 -4.579 1.00 0.00 C ATOM 648 CD2 PHE A 44 3.172 -17.633 -4.608 1.00 0.00 C ATOM 649 CE1 PHE A 44 1.758 -15.613 -5.931 1.00 0.00 C ATOM 650 CE2 PHE A 44 2.838 -17.780 -5.960 1.00 0.00 C ATOM 651 CZ PHE A 44 2.133 -16.769 -6.622 1.00 0.00 C ATOM 0 H PHE A 44 3.508 -15.970 -0.100 1.00 0.00 H new ATOM 0 HA PHE A 44 1.373 -15.171 -2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.955 -15.552 -2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 44 3.626 -17.252 -2.098 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.797 -14.570 -4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.720 -18.413 -4.100 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.212 -14.833 -6.442 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.125 -18.675 -6.492 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.879 -16.881 -7.666 1.00 0.00 H new ATOM 661 N PHE A 45 -0.170 -17.032 -1.799 1.00 0.00 N ATOM 662 CA PHE A 45 -1.141 -18.146 -1.615 1.00 0.00 C ATOM 663 C PHE A 45 -1.006 -19.154 -2.765 1.00 0.00 C ATOM 664 O PHE A 45 -1.838 -20.020 -2.949 1.00 0.00 O ATOM 665 CB PHE A 45 -2.508 -17.439 -1.604 1.00 0.00 C ATOM 666 CG PHE A 45 -3.487 -18.103 -2.551 1.00 0.00 C ATOM 667 CD1 PHE A 45 -4.163 -19.265 -2.158 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.715 -17.555 -3.818 1.00 0.00 C ATOM 669 CE1 PHE A 45 -5.068 -19.878 -3.035 1.00 0.00 C ATOM 670 CE2 PHE A 45 -4.620 -18.168 -4.694 1.00 0.00 C ATOM 671 CZ PHE A 45 -5.296 -19.330 -4.302 1.00 0.00 C ATOM 0 H PHE A 45 -0.543 -16.209 -2.272 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.985 -18.725 -0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.915 -17.449 -0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.380 -16.394 -1.886 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -3.987 -19.688 -1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.193 -16.659 -4.121 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -5.590 -20.774 -2.733 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.796 -17.744 -5.672 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.993 -19.803 -4.978 1.00 0.00 H new ATOM 681 N LEU A 46 0.036 -19.045 -3.538 1.00 0.00 N ATOM 682 CA LEU A 46 0.222 -19.988 -4.674 1.00 0.00 C ATOM 683 C LEU A 46 1.622 -20.607 -4.630 1.00 0.00 C ATOM 684 O LEU A 46 2.377 -20.251 -3.742 1.00 0.00 O ATOM 685 CB LEU A 46 0.054 -19.121 -5.918 1.00 0.00 C ATOM 686 CG LEU A 46 -1.432 -18.885 -6.184 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.635 -17.462 -6.707 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.929 -19.888 -7.226 1.00 0.00 C ATOM 689 OXT LEU A 46 1.913 -21.426 -5.487 1.00 0.00 O ATOM 0 H LEU A 46 0.768 -18.343 -3.432 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.484 -20.818 -4.650 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.565 -18.168 -5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.514 -19.608 -6.778 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.993 -19.016 -5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.695 -17.292 -6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.281 -16.747 -5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.075 -17.331 -7.633 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.989 -19.720 -7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.369 -19.758 -8.152 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.783 -20.902 -6.853 1.00 0.00 H new