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 11:sc= 0.414! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -12.7! C(o=-12!,f=-12!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.2! C(o=-15!,f=-16!) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -4.82! USER MOD Set 3.1: A 32 CYS SG : rot -63:sc= -5.22! USER MOD Set 3.2: A 41 CYS SG : rot 27:sc= -6.48! USER MOD Set 4.1: A 6 CYS SG : rot 175:sc= -3.46! USER MOD Set 4.2: A 11 ASN :FLIP amide:sc= -0.147 F(o=-5.3,f=-4.3) USER MOD Set 4.3: A 14 CYS SG : rot -144:sc= -1.13! USER MOD Set 4.4: A 19 CYS SG : rot 30:sc= -0.537! USER MOD Set 4.5: A 28 ASN :FLIP amide:sc= -0.0223 F(o=-6.4,f=-4.3) USER MOD Set 4.6: A 30 CYS SG : rot -161:sc= 1.02! USER MOD Single : A 2 SER OG : rot 16:sc= -1.69! USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0159 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 -108:sc= 0.0536 USER MOD Single : A 18 GLN : amide:sc= -0.0997 X(o=-0.1,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 53:sc= 0.0254 USER MOD Single : A 27 GLN : amide:sc= -11.8! C(o=-12!,f=-21!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -8.215 11.127 -4.526 1.00 0.00 N ATOM 20 CA SER A 2 -7.411 12.067 -3.695 1.00 0.00 C ATOM 21 C SER A 2 -6.478 11.283 -2.768 1.00 0.00 C ATOM 22 O SER A 2 -6.833 10.943 -1.656 1.00 0.00 O ATOM 23 CB SER A 2 -8.437 12.857 -2.887 1.00 0.00 C ATOM 24 OG SER A 2 -9.097 11.983 -1.981 1.00 0.00 O ATOM 0 HA SER A 2 -6.781 12.721 -4.298 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.945 13.661 -2.340 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.162 13.322 -3.555 1.00 0.00 H new ATOM 0 HG SER A 2 -8.588 11.149 -1.901 1.00 0.00 H new ATOM 30 N ILE A 3 -5.289 10.993 -3.219 1.00 0.00 N ATOM 31 CA ILE A 3 -4.331 10.228 -2.371 1.00 0.00 C ATOM 32 C ILE A 3 -2.911 10.778 -2.554 1.00 0.00 C ATOM 33 O ILE A 3 -2.657 11.581 -3.430 1.00 0.00 O ATOM 34 CB ILE A 3 -4.445 8.781 -2.865 1.00 0.00 C ATOM 35 CG1 ILE A 3 -4.039 7.833 -1.737 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.535 8.558 -4.077 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.494 6.411 -2.073 1.00 0.00 C ATOM 0 H ILE A 3 -4.938 11.253 -4.141 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.551 10.304 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.475 8.585 -3.162 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.958 7.857 -1.600 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.487 8.157 -0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.627 7.526 -4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.829 9.232 -4.882 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.501 8.757 -3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.204 5.736 -1.268 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.578 6.393 -2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.025 6.089 -3.003 1.00 0.00 H new ATOM 49 N THR A 4 -1.990 10.359 -1.731 1.00 0.00 N ATOM 50 CA THR A 4 -0.593 10.870 -1.857 1.00 0.00 C ATOM 51 C THR A 4 0.413 9.746 -1.593 1.00 0.00 C ATOM 52 O THR A 4 0.065 8.691 -1.103 1.00 0.00 O ATOM 53 CB THR A 4 -0.478 11.950 -0.784 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.666 12.729 -0.768 1.00 0.00 O ATOM 55 CG2 THR A 4 0.722 12.850 -1.084 1.00 0.00 C ATOM 0 H THR A 4 -2.142 9.687 -0.979 1.00 0.00 H new ATOM 0 HA THR A 4 -0.381 11.254 -2.855 1.00 0.00 H new ATOM 0 HB THR A 4 -0.339 11.479 0.189 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.594 13.422 -0.078 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.801 13.619 -0.316 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.633 12.251 -1.092 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.589 13.321 -2.058 1.00 0.00 H new ATOM 63 N LYS A 5 1.659 9.965 -1.911 1.00 0.00 N ATOM 64 CA LYS A 5 2.687 8.911 -1.675 1.00 0.00 C ATOM 65 C LYS A 5 3.131 8.926 -0.210 1.00 0.00 C ATOM 66 O LYS A 5 2.546 9.594 0.619 1.00 0.00 O ATOM 67 CB LYS A 5 3.852 9.282 -2.594 1.00 0.00 C ATOM 68 CG LYS A 5 4.503 8.007 -3.135 1.00 0.00 C ATOM 69 CD LYS A 5 4.010 7.746 -4.560 1.00 0.00 C ATOM 70 CE LYS A 5 5.114 7.058 -5.365 1.00 0.00 C ATOM 71 NZ LYS A 5 4.397 6.272 -6.408 1.00 0.00 N ATOM 0 H LYS A 5 2.010 10.829 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 5 2.309 7.910 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.496 9.899 -3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.586 9.874 -2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.588 8.109 -3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.258 7.161 -2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.118 7.120 -4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.729 8.685 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.788 7.787 -5.814 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.721 6.412 -4.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.088 5.771 -7.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.768 5.581 -5.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.833 6.914 -7.001 1.00 0.00 H new ATOM 85 N CYS A 6 4.162 8.194 0.116 1.00 0.00 N ATOM 86 CA CYS A 6 4.641 8.167 1.529 1.00 0.00 C ATOM 87 C CYS A 6 6.055 8.750 1.621 1.00 0.00 C ATOM 88 O CYS A 6 6.684 9.037 0.622 1.00 0.00 O ATOM 89 CB CYS A 6 4.644 6.690 1.919 1.00 0.00 C ATOM 90 SG CYS A 6 2.939 6.095 2.041 1.00 0.00 S ATOM 0 H CYS A 6 4.693 7.614 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 6 4.010 8.761 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.191 6.108 1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.157 6.555 2.872 1.00 0.00 H new ATOM 0 HG CYS A 6 2.941 4.815 2.265 1.00 0.00 H new ATOM 95 N SER A 7 6.555 8.930 2.813 1.00 0.00 N ATOM 96 CA SER A 7 7.927 9.495 2.969 1.00 0.00 C ATOM 97 C SER A 7 8.884 8.427 3.506 1.00 0.00 C ATOM 98 O SER A 7 8.706 7.248 3.275 1.00 0.00 O ATOM 99 CB SER A 7 7.773 10.633 3.978 1.00 0.00 C ATOM 100 OG SER A 7 8.784 11.605 3.748 1.00 0.00 O ATOM 0 H SER A 7 6.074 8.711 3.685 1.00 0.00 H new ATOM 0 HA SER A 7 8.340 9.842 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.787 11.088 3.883 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.849 10.246 4.994 1.00 0.00 H new ATOM 0 HG SER A 7 8.687 12.337 4.392 1.00 0.00 H new ATOM 106 N SER A 8 9.898 8.833 4.219 1.00 0.00 N ATOM 107 CA SER A 8 10.868 7.842 4.770 1.00 0.00 C ATOM 108 C SER A 8 10.354 7.276 6.097 1.00 0.00 C ATOM 109 O SER A 8 9.362 7.727 6.632 1.00 0.00 O ATOM 110 CB SER A 8 12.158 8.631 4.989 1.00 0.00 C ATOM 111 OG SER A 8 12.808 8.824 3.740 1.00 0.00 O ATOM 0 H SER A 8 10.098 9.807 4.444 1.00 0.00 H new ATOM 0 HA SER A 8 11.016 6.995 4.101 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.935 9.594 5.449 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.814 8.095 5.674 1.00 0.00 H new ATOM 0 HG SER A 8 13.635 9.331 3.877 1.00 0.00 H new ATOM 117 N ASP A 9 11.024 6.290 6.629 1.00 0.00 N ATOM 118 CA ASP A 9 10.575 5.695 7.920 1.00 0.00 C ATOM 119 C ASP A 9 9.062 5.463 7.900 1.00 0.00 C ATOM 120 O ASP A 9 8.416 5.419 8.927 1.00 0.00 O ATOM 121 CB ASP A 9 10.945 6.730 8.984 1.00 0.00 C ATOM 122 CG ASP A 9 11.724 6.049 10.110 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.779 5.504 9.828 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.254 6.085 11.236 1.00 0.00 O ATOM 0 H ASP A 9 11.862 5.871 6.226 1.00 0.00 H new ATOM 0 HA ASP A 9 11.041 4.728 8.112 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.546 7.524 8.541 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.044 7.196 9.382 1.00 0.00 H new ATOM 129 N MET A 10 8.491 5.314 6.735 1.00 0.00 N ATOM 130 CA MET A 10 7.021 5.085 6.650 1.00 0.00 C ATOM 131 C MET A 10 6.732 3.761 5.935 1.00 0.00 C ATOM 132 O MET A 10 5.593 3.396 5.724 1.00 0.00 O ATOM 133 CB MET A 10 6.483 6.263 5.838 1.00 0.00 C ATOM 134 CG MET A 10 5.090 6.639 6.345 1.00 0.00 C ATOM 135 SD MET A 10 5.000 8.430 6.591 1.00 0.00 S ATOM 136 CE MET A 10 4.034 8.401 8.121 1.00 0.00 C ATOM 0 H MET A 10 8.979 5.341 5.840 1.00 0.00 H new ATOM 0 HA MET A 10 6.555 5.022 7.633 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.156 7.116 5.926 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.438 6.000 4.781 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.333 6.321 5.628 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.880 6.122 7.281 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.858 9.422 8.459 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.079 7.909 7.939 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.583 7.854 8.888 1.00 0.00 H new ATOM 146 N ASN A 11 7.755 3.041 5.564 1.00 0.00 N ATOM 147 CA ASN A 11 7.536 1.742 4.865 1.00 0.00 C ATOM 148 C ASN A 11 7.777 0.577 5.830 1.00 0.00 C ATOM 149 O ASN A 11 8.798 -0.079 5.784 1.00 0.00 O ATOM 150 CB ASN A 11 8.563 1.721 3.733 1.00 0.00 C ATOM 151 CG ASN A 11 7.894 2.157 2.428 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.724 1.670 2.114 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 8.441 2.949 1.687 1.00 0.00 N flip ATOM 0 H ASN A 11 8.731 3.295 5.714 1.00 0.00 H new ATOM 0 HA ASN A 11 6.517 1.641 4.491 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.393 2.387 3.969 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.979 0.719 3.624 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.355 3.329 1.932 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.986 3.234 0.819 1.00 0.00 H new ATOM 160 N GLY A 12 6.844 0.317 6.706 1.00 0.00 N ATOM 161 CA GLY A 12 7.022 -0.803 7.672 1.00 0.00 C ATOM 162 C GLY A 12 5.731 -1.620 7.753 1.00 0.00 C ATOM 163 O GLY A 12 5.434 -2.231 8.760 1.00 0.00 O ATOM 0 H GLY A 12 5.968 0.832 6.794 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.849 -1.440 7.357 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.279 -0.411 8.656 1.00 0.00 H new ATOM 167 N TYR A 13 4.961 -1.637 6.699 1.00 0.00 N ATOM 168 CA TYR A 13 3.690 -2.417 6.717 1.00 0.00 C ATOM 169 C TYR A 13 3.535 -3.205 5.414 1.00 0.00 C ATOM 170 O TYR A 13 3.458 -4.417 5.416 1.00 0.00 O ATOM 171 CB TYR A 13 2.583 -1.370 6.846 1.00 0.00 C ATOM 172 CG TYR A 13 1.250 -2.010 6.540 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.696 -2.937 7.433 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.567 -1.678 5.364 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.541 -3.530 7.150 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.669 -2.271 5.080 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.223 -3.197 5.973 1.00 0.00 C ATOM 178 OH TYR A 13 -2.441 -3.782 5.693 1.00 0.00 O ATOM 0 H TYR A 13 5.157 -1.145 5.827 1.00 0.00 H new ATOM 0 HA TYR A 13 3.662 -3.141 7.531 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.576 -0.954 7.853 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.768 -0.543 6.161 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.223 -3.194 8.340 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.994 -0.964 4.675 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.969 -4.243 7.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.195 -2.014 4.172 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.336 -4.421 4.957 1.00 0.00 H new ATOM 188 N CYS A 14 3.486 -2.524 4.302 1.00 0.00 N ATOM 189 CA CYS A 14 3.335 -3.236 3.000 1.00 0.00 C ATOM 190 C CYS A 14 4.711 -3.544 2.405 1.00 0.00 C ATOM 191 O CYS A 14 5.499 -2.656 2.143 1.00 0.00 O ATOM 192 CB CYS A 14 2.565 -2.266 2.104 1.00 0.00 C ATOM 193 SG CYS A 14 3.498 -0.722 1.945 1.00 0.00 S ATOM 0 H CYS A 14 3.544 -1.508 4.238 1.00 0.00 H new ATOM 0 HA CYS A 14 2.816 -4.188 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.406 -2.710 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.580 -2.067 2.527 1.00 0.00 H new ATOM 0 HG CYS A 14 2.673 0.281 1.903 1.00 0.00 H new ATOM 198 N LEU A 15 5.008 -4.796 2.190 1.00 0.00 N ATOM 199 CA LEU A 15 6.335 -5.159 1.611 1.00 0.00 C ATOM 200 C LEU A 15 6.261 -5.195 0.082 1.00 0.00 C ATOM 201 O LEU A 15 7.154 -4.740 -0.603 1.00 0.00 O ATOM 202 CB LEU A 15 6.647 -6.557 2.157 1.00 0.00 C ATOM 203 CG LEU A 15 6.521 -6.579 3.683 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.279 -7.787 4.236 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.112 -5.296 4.276 1.00 0.00 C ATOM 0 H LEU A 15 4.391 -5.583 2.389 1.00 0.00 H new ATOM 0 HA LEU A 15 7.104 -4.434 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.964 -7.285 1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.655 -6.851 1.865 1.00 0.00 H new ATOM 0 HG LEU A 15 5.467 -6.647 3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.191 -7.805 5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.856 -8.702 3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.331 -7.715 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.018 -5.320 5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.165 -5.221 4.004 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.574 -4.433 3.884 1.00 0.00 H new ATOM 217 N HIS A 16 5.205 -5.741 -0.457 1.00 0.00 N ATOM 218 CA HIS A 16 5.079 -5.819 -1.944 1.00 0.00 C ATOM 219 C HIS A 16 3.912 -4.951 -2.419 1.00 0.00 C ATOM 220 O HIS A 16 2.808 -5.422 -2.602 1.00 0.00 O ATOM 221 CB HIS A 16 4.808 -7.299 -2.239 1.00 0.00 C ATOM 222 CG HIS A 16 5.706 -8.148 -1.381 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.419 -8.405 -0.052 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.899 -8.779 -1.636 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.415 -9.156 0.443 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.345 -9.416 -0.482 1.00 0.00 N ATOM 0 H HIS A 16 4.424 -6.137 0.066 1.00 0.00 H new ATOM 0 HA HIS A 16 5.971 -5.459 -2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.763 -7.536 -2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.987 -7.510 -3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.412 -8.781 -2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.460 -9.507 1.463 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.198 -9.963 -0.367 1.00 0.00 H new ATOM 234 N GLY A 17 4.150 -3.684 -2.619 1.00 0.00 N ATOM 235 CA GLY A 17 3.053 -2.787 -3.080 1.00 0.00 C ATOM 236 C GLY A 17 3.532 -1.334 -3.047 1.00 0.00 C ATOM 237 O GLY A 17 4.643 -1.045 -2.652 1.00 0.00 O ATOM 0 H GLY A 17 5.054 -3.232 -2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.749 -3.058 -4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.178 -2.907 -2.441 1.00 0.00 H new ATOM 241 N GLN A 18 2.698 -0.417 -3.458 1.00 0.00 N ATOM 242 CA GLN A 18 3.104 1.018 -3.449 1.00 0.00 C ATOM 243 C GLN A 18 2.527 1.722 -2.216 1.00 0.00 C ATOM 244 O GLN A 18 1.406 1.477 -1.819 1.00 0.00 O ATOM 245 CB GLN A 18 2.512 1.604 -4.730 1.00 0.00 C ATOM 246 CG GLN A 18 3.159 0.934 -5.944 1.00 0.00 C ATOM 247 CD GLN A 18 2.154 0.882 -7.096 1.00 0.00 C ATOM 248 OE1 GLN A 18 2.067 -0.105 -7.799 1.00 0.00 O ATOM 249 NE2 GLN A 18 1.385 1.912 -7.321 1.00 0.00 N ATOM 0 H GLN A 18 1.754 -0.599 -3.799 1.00 0.00 H new ATOM 0 HA GLN A 18 4.186 1.143 -3.407 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.433 1.450 -4.748 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.681 2.680 -4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.047 1.488 -6.248 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.484 -0.074 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.457 2.741 -6.731 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.711 1.888 -8.087 1.00 0.00 H new ATOM 258 N CYS A 19 3.287 2.592 -1.608 1.00 0.00 N ATOM 259 CA CYS A 19 2.783 3.307 -0.400 1.00 0.00 C ATOM 260 C CYS A 19 1.981 4.545 -0.812 1.00 0.00 C ATOM 261 O CYS A 19 2.392 5.309 -1.662 1.00 0.00 O ATOM 262 CB CYS A 19 4.040 3.715 0.370 1.00 0.00 C ATOM 263 SG CYS A 19 3.853 3.258 2.112 1.00 0.00 S ATOM 0 H CYS A 19 4.234 2.839 -1.895 1.00 0.00 H new ATOM 0 HA CYS A 19 2.119 2.685 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.915 3.223 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.203 4.789 0.280 1.00 0.00 H new ATOM 0 HG CYS A 19 3.090 2.210 2.206 1.00 0.00 H new ATOM 268 N ILE A 20 0.839 4.749 -0.215 1.00 0.00 N ATOM 269 CA ILE A 20 0.008 5.940 -0.572 1.00 0.00 C ATOM 270 C ILE A 20 -0.598 6.545 0.702 1.00 0.00 C ATOM 271 O ILE A 20 -0.295 6.122 1.801 1.00 0.00 O ATOM 272 CB ILE A 20 -1.105 5.432 -1.508 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.712 4.096 -2.165 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.353 6.473 -2.603 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.445 4.316 -3.143 1.00 0.00 C ATOM 0 H ILE A 20 0.443 4.144 0.505 1.00 0.00 H new ATOM 0 HA ILE A 20 0.602 6.714 -1.059 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.007 5.275 -0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.421 3.376 -1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.568 3.674 -2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.140 6.120 -3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.659 7.415 -2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.437 6.627 -3.173 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.717 3.367 -3.604 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.139 5.020 -3.917 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.304 4.718 -2.606 1.00 0.00 H new ATOM 287 N TYR A 21 -1.449 7.531 0.572 1.00 0.00 N ATOM 288 CA TYR A 21 -2.058 8.151 1.785 1.00 0.00 C ATOM 289 C TYR A 21 -3.465 8.671 1.473 1.00 0.00 C ATOM 290 O TYR A 21 -3.658 9.469 0.577 1.00 0.00 O ATOM 291 CB TYR A 21 -1.127 9.310 2.145 1.00 0.00 C ATOM 292 CG TYR A 21 -1.811 10.217 3.139 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.703 11.199 2.692 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.553 10.077 4.508 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.337 12.041 3.613 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.188 10.919 5.430 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.080 11.900 4.982 1.00 0.00 C ATOM 298 OH TYR A 21 -3.705 12.730 5.890 1.00 0.00 O ATOM 0 H TYR A 21 -1.747 7.931 -0.318 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.161 7.438 2.603 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.198 8.926 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.863 9.870 1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.902 11.307 1.636 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.864 9.320 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.024 12.799 3.268 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.989 10.811 6.486 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.417 12.498 6.797 1.00 0.00 H new ATOM 308 N LEU A 22 -4.450 8.222 2.204 1.00 0.00 N ATOM 309 CA LEU A 22 -5.847 8.685 1.949 1.00 0.00 C ATOM 310 C LEU A 22 -6.087 10.067 2.565 1.00 0.00 C ATOM 311 O LEU A 22 -5.771 10.308 3.713 1.00 0.00 O ATOM 312 CB LEU A 22 -6.727 7.646 2.640 1.00 0.00 C ATOM 313 CG LEU A 22 -6.791 6.386 1.793 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.780 5.409 2.426 1.00 0.00 C ATOM 315 CD2 LEU A 22 -7.246 6.743 0.380 1.00 0.00 C ATOM 0 H LEU A 22 -4.348 7.554 2.968 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.057 8.777 0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.326 7.413 3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.730 8.046 2.790 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.805 5.924 1.742 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.831 4.502 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.449 5.157 3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.767 5.870 2.473 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.292 5.839 -0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.233 7.203 0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.538 7.443 -0.064 1.00 0.00 H new ATOM 327 N VAL A 23 -6.657 10.973 1.814 1.00 0.00 N ATOM 328 CA VAL A 23 -6.932 12.331 2.367 1.00 0.00 C ATOM 329 C VAL A 23 -8.324 12.361 3.005 1.00 0.00 C ATOM 330 O VAL A 23 -8.550 13.034 3.991 1.00 0.00 O ATOM 331 CB VAL A 23 -6.863 13.279 1.172 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.070 13.047 0.266 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.875 14.724 1.675 1.00 0.00 C ATOM 0 H VAL A 23 -6.943 10.832 0.845 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.218 12.614 3.141 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.948 13.093 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.020 13.724 -0.587 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.066 12.016 -0.088 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.986 13.235 0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.826 15.405 0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.792 14.907 2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.015 14.891 2.324 1.00 0.00 H new ATOM 343 N ASP A 24 -9.254 11.619 2.463 1.00 0.00 N ATOM 344 CA ASP A 24 -10.621 11.592 3.057 1.00 0.00 C ATOM 345 C ASP A 24 -10.599 10.687 4.289 1.00 0.00 C ATOM 346 O ASP A 24 -11.426 10.787 5.173 1.00 0.00 O ATOM 347 CB ASP A 24 -11.520 11.006 1.968 1.00 0.00 C ATOM 348 CG ASP A 24 -11.040 9.598 1.614 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.137 9.488 0.801 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.582 8.653 2.164 1.00 0.00 O ATOM 0 H ASP A 24 -9.126 11.033 1.638 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.974 12.575 3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.553 10.973 2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.499 11.642 1.083 1.00 0.00 H new ATOM 355 N MET A 25 -9.626 9.821 4.351 1.00 0.00 N ATOM 356 CA MET A 25 -9.486 8.911 5.517 1.00 0.00 C ATOM 357 C MET A 25 -8.025 8.939 5.962 1.00 0.00 C ATOM 358 O MET A 25 -7.339 7.938 5.935 1.00 0.00 O ATOM 359 CB MET A 25 -9.873 7.525 4.998 1.00 0.00 C ATOM 360 CG MET A 25 -10.738 6.814 6.038 1.00 0.00 C ATOM 361 SD MET A 25 -12.476 7.252 5.778 1.00 0.00 S ATOM 362 CE MET A 25 -13.118 6.556 7.321 1.00 0.00 C ATOM 0 H MET A 25 -8.913 9.705 3.631 1.00 0.00 H new ATOM 0 HA MET A 25 -10.108 9.192 6.367 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.417 7.616 4.058 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.977 6.939 4.792 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.608 5.735 5.958 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.426 7.099 7.043 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.195 6.716 7.372 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.908 5.487 7.353 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.638 7.045 8.168 1.00 0.00 H new ATOM 372 N SER A 26 -7.552 10.103 6.336 1.00 0.00 N ATOM 373 CA SER A 26 -6.128 10.268 6.761 1.00 0.00 C ATOM 374 C SER A 26 -5.572 8.984 7.378 1.00 0.00 C ATOM 375 O SER A 26 -5.641 8.768 8.572 1.00 0.00 O ATOM 376 CB SER A 26 -6.152 11.393 7.793 1.00 0.00 C ATOM 377 OG SER A 26 -7.286 11.235 8.636 1.00 0.00 O ATOM 0 H SER A 26 -8.104 10.961 6.365 1.00 0.00 H new ATOM 0 HA SER A 26 -5.483 10.496 5.912 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.238 11.376 8.387 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.189 12.360 7.292 1.00 0.00 H new ATOM 0 HG SER A 26 -7.293 10.328 9.008 1.00 0.00 H new ATOM 383 N GLN A 27 -5.015 8.137 6.560 1.00 0.00 N ATOM 384 CA GLN A 27 -4.437 6.863 7.067 1.00 0.00 C ATOM 385 C GLN A 27 -3.438 6.314 6.044 1.00 0.00 C ATOM 386 O GLN A 27 -3.340 6.805 4.935 1.00 0.00 O ATOM 387 CB GLN A 27 -5.631 5.917 7.240 1.00 0.00 C ATOM 388 CG GLN A 27 -6.020 5.311 5.889 1.00 0.00 C ATOM 389 CD GLN A 27 -7.539 5.146 5.822 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.270 5.864 6.476 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.050 4.222 5.054 1.00 0.00 N ATOM 0 H GLN A 27 -4.935 8.274 5.552 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.897 6.988 8.006 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.378 5.124 7.944 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.477 6.460 7.661 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.677 5.954 5.078 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.533 4.345 5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.437 3.619 4.505 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.062 4.103 5.003 1.00 0.00 H new ATOM 400 N ASN A 28 -2.696 5.306 6.405 1.00 0.00 N ATOM 401 CA ASN A 28 -1.703 4.738 5.450 1.00 0.00 C ATOM 402 C ASN A 28 -2.388 3.785 4.468 1.00 0.00 C ATOM 403 O ASN A 28 -2.914 2.758 4.846 1.00 0.00 O ATOM 404 CB ASN A 28 -0.700 3.981 6.321 1.00 0.00 C ATOM 405 CG ASN A 28 0.659 3.946 5.620 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.714 4.069 4.322 1.00 0.00 O flip ATOM 407 ND2 ASN A 28 1.682 3.805 6.260 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.733 4.851 7.317 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.222 5.512 4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.608 4.466 7.293 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.053 2.966 6.503 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.640 3.709 7.275 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.583 3.783 5.783 1.00 0.00 H new ATOM 414 N TYR A 29 -2.376 4.118 3.207 1.00 0.00 N ATOM 415 CA TYR A 29 -3.017 3.234 2.193 1.00 0.00 C ATOM 416 C TYR A 29 -1.937 2.585 1.327 1.00 0.00 C ATOM 417 O TYR A 29 -1.359 3.213 0.464 1.00 0.00 O ATOM 418 CB TYR A 29 -3.895 4.169 1.358 1.00 0.00 C ATOM 419 CG TYR A 29 -4.693 3.367 0.355 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.042 2.670 -0.674 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.087 3.323 0.454 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.788 1.931 -1.599 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.833 2.583 -0.472 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.183 1.887 -1.498 1.00 0.00 C ATOM 425 OH TYR A 29 -6.919 1.157 -2.410 1.00 0.00 O ATOM 0 H TYR A 29 -1.949 4.966 2.834 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.599 2.428 2.639 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.568 4.727 2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.274 4.900 0.840 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.965 2.704 -0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.589 3.860 1.245 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.287 1.394 -2.391 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.910 2.549 -0.394 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.872 1.232 -2.196 1.00 0.00 H new ATOM 435 N CYS A 30 -1.652 1.334 1.557 1.00 0.00 N ATOM 436 CA CYS A 30 -0.603 0.653 0.749 1.00 0.00 C ATOM 437 C CYS A 30 -1.240 -0.352 -0.214 1.00 0.00 C ATOM 438 O CYS A 30 -1.818 -1.338 0.197 1.00 0.00 O ATOM 439 CB CYS A 30 0.276 -0.071 1.770 1.00 0.00 C ATOM 440 SG CYS A 30 1.280 1.139 2.667 1.00 0.00 S ATOM 0 H CYS A 30 -2.099 0.755 2.268 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.033 1.356 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.345 -0.633 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.920 -0.791 1.266 1.00 0.00 H new ATOM 0 HG CYS A 30 2.287 0.537 3.228 1.00 0.00 H new ATOM 445 N ARG A 31 -1.130 -0.115 -1.493 1.00 0.00 N ATOM 446 CA ARG A 31 -1.723 -1.069 -2.475 1.00 0.00 C ATOM 447 C ARG A 31 -0.792 -2.270 -2.642 1.00 0.00 C ATOM 448 O ARG A 31 0.356 -2.128 -3.016 1.00 0.00 O ATOM 449 CB ARG A 31 -1.833 -0.287 -3.787 1.00 0.00 C ATOM 450 CG ARG A 31 -2.040 -1.263 -4.947 1.00 0.00 C ATOM 451 CD ARG A 31 -3.248 -2.156 -4.654 1.00 0.00 C ATOM 452 NE ARG A 31 -4.425 -1.252 -4.760 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.239 -1.356 -5.775 1.00 0.00 C ATOM 454 NH1 ARG A 31 -4.899 -0.868 -6.936 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.393 -1.947 -5.627 1.00 0.00 N ATOM 0 H ARG A 31 -0.658 0.693 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.694 -1.448 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.665 0.415 -3.736 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.930 0.301 -3.949 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.197 -0.713 -5.875 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.148 -1.874 -5.086 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.315 -2.977 -5.367 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.179 -2.601 -3.661 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.596 -0.551 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.997 -0.405 -7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.535 -0.949 -7.729 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.658 -2.327 -4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.030 -2.029 -6.420 1.00 0.00 H new ATOM 469 N CYS A 32 -1.268 -3.451 -2.359 1.00 0.00 N ATOM 470 CA CYS A 32 -0.395 -4.653 -2.494 1.00 0.00 C ATOM 471 C CYS A 32 -0.291 -5.077 -3.961 1.00 0.00 C ATOM 472 O CYS A 32 -0.979 -4.560 -4.818 1.00 0.00 O ATOM 473 CB CYS A 32 -1.079 -5.744 -1.667 1.00 0.00 C ATOM 474 SG CYS A 32 -1.044 -5.283 0.084 1.00 0.00 S ATOM 0 H CYS A 32 -2.219 -3.636 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 32 0.621 -4.459 -2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.109 -5.876 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.572 -6.698 -1.813 1.00 0.00 H new ATOM 0 HG CYS A 32 0.189 -5.219 0.491 1.00 0.00 H new ATOM 479 N GLU A 33 0.568 -6.013 -4.253 1.00 0.00 N ATOM 480 CA GLU A 33 0.724 -6.470 -5.662 1.00 0.00 C ATOM 481 C GLU A 33 -0.403 -7.437 -6.027 1.00 0.00 C ATOM 482 O GLU A 33 -0.576 -8.468 -5.408 1.00 0.00 O ATOM 483 CB GLU A 33 2.079 -7.182 -5.697 1.00 0.00 C ATOM 484 CG GLU A 33 2.160 -8.080 -6.933 1.00 0.00 C ATOM 485 CD GLU A 33 3.597 -8.574 -7.115 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.949 -9.559 -6.486 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.321 -7.959 -7.880 1.00 0.00 O ATOM 0 H GLU A 33 1.170 -6.482 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 33 0.679 -5.647 -6.375 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.885 -6.449 -5.715 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.211 -7.778 -4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.484 -8.928 -6.824 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.839 -7.529 -7.817 1.00 0.00 H new ATOM 494 N VAL A 34 -1.171 -7.114 -7.031 1.00 0.00 N ATOM 495 CA VAL A 34 -2.284 -8.019 -7.436 1.00 0.00 C ATOM 496 C VAL A 34 -1.746 -9.436 -7.650 1.00 0.00 C ATOM 497 O VAL A 34 -1.100 -9.723 -8.638 1.00 0.00 O ATOM 498 CB VAL A 34 -2.817 -7.437 -8.746 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.065 -8.208 -9.176 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.179 -5.964 -8.544 1.00 0.00 C ATOM 0 H VAL A 34 -1.077 -6.264 -7.588 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.066 -8.084 -6.680 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.050 -7.522 -9.516 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.445 -7.793 -10.110 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.812 -9.258 -9.322 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.829 -8.123 -8.404 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.559 -5.551 -9.479 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.945 -5.880 -7.773 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.292 -5.410 -8.237 1.00 0.00 H new ATOM 510 N GLY A 35 -2.006 -10.323 -6.730 1.00 0.00 N ATOM 511 CA GLY A 35 -1.506 -11.719 -6.880 1.00 0.00 C ATOM 512 C GLY A 35 -1.127 -12.280 -5.506 1.00 0.00 C ATOM 513 O GLY A 35 -0.882 -13.460 -5.356 1.00 0.00 O ATOM 0 H GLY A 35 -2.542 -10.142 -5.882 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.272 -12.343 -7.340 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.641 -11.737 -7.542 1.00 0.00 H new ATOM 517 N TYR A 36 -1.080 -11.446 -4.502 1.00 0.00 N ATOM 518 CA TYR A 36 -0.721 -11.939 -3.141 1.00 0.00 C ATOM 519 C TYR A 36 -1.936 -12.606 -2.493 1.00 0.00 C ATOM 520 O TYR A 36 -3.029 -12.559 -3.021 1.00 0.00 O ATOM 521 CB TYR A 36 -0.301 -10.688 -2.366 1.00 0.00 C ATOM 522 CG TYR A 36 1.195 -10.710 -2.164 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.043 -10.133 -3.119 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.735 -11.317 -1.025 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.429 -10.165 -2.933 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.121 -11.350 -0.841 1.00 0.00 C ATOM 527 CZ TYR A 36 3.968 -10.774 -1.795 1.00 0.00 C ATOM 528 OH TYR A 36 5.335 -10.810 -1.612 1.00 0.00 O ATOM 0 H TYR A 36 -1.274 -10.447 -4.565 1.00 0.00 H new ATOM 0 HA TYR A 36 0.074 -12.684 -3.159 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.593 -9.791 -2.913 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.810 -10.654 -1.403 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.627 -9.664 -3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.082 -11.760 -0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.083 -9.719 -3.668 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.538 -11.820 0.037 1.00 0.00 H new ATOM 0 HH TYR A 36 5.613 -11.726 -1.400 1.00 0.00 H new ATOM 538 N THR A 37 -1.764 -13.237 -1.362 1.00 0.00 N ATOM 539 CA THR A 37 -2.935 -13.911 -0.719 1.00 0.00 C ATOM 540 C THR A 37 -3.307 -13.228 0.601 1.00 0.00 C ATOM 541 O THR A 37 -3.791 -13.858 1.519 1.00 0.00 O ATOM 542 CB THR A 37 -2.504 -15.363 -0.475 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.293 -15.920 0.566 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.026 -15.422 -0.083 1.00 0.00 C ATOM 0 H THR A 37 -0.879 -13.316 -0.860 1.00 0.00 H new ATOM 0 HA THR A 37 -3.818 -13.857 -1.355 1.00 0.00 H new ATOM 0 HB THR A 37 -2.647 -15.933 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.037 -15.316 0.771 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.736 -16.459 0.087 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.420 -15.002 -0.886 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.868 -14.847 0.830 1.00 0.00 H new ATOM 552 N GLY A 38 -3.100 -11.946 0.702 1.00 0.00 N ATOM 553 CA GLY A 38 -3.456 -11.240 1.965 1.00 0.00 C ATOM 554 C GLY A 38 -3.590 -9.740 1.700 1.00 0.00 C ATOM 555 O GLY A 38 -3.009 -9.208 0.776 1.00 0.00 O ATOM 0 H GLY A 38 -2.702 -11.358 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.392 -11.634 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.690 -11.418 2.720 1.00 0.00 H new ATOM 559 N VAL A 39 -4.346 -9.051 2.514 1.00 0.00 N ATOM 560 CA VAL A 39 -4.507 -7.581 2.320 1.00 0.00 C ATOM 561 C VAL A 39 -3.363 -6.846 3.020 1.00 0.00 C ATOM 562 O VAL A 39 -3.564 -5.854 3.692 1.00 0.00 O ATOM 563 CB VAL A 39 -5.847 -7.240 2.975 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.723 -7.380 4.493 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.233 -5.800 2.627 1.00 0.00 C ATOM 0 H VAL A 39 -4.858 -9.443 3.304 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.486 -7.289 1.270 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.614 -7.922 2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.677 -7.137 4.960 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.447 -8.405 4.743 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.956 -6.698 4.860 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.188 -5.556 3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.465 -5.119 2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.321 -5.698 1.545 1.00 0.00 H new ATOM 575 N ARG A 40 -2.166 -7.340 2.874 1.00 0.00 N ATOM 576 CA ARG A 40 -0.999 -6.695 3.533 1.00 0.00 C ATOM 577 C ARG A 40 0.290 -7.062 2.783 1.00 0.00 C ATOM 578 O ARG A 40 1.379 -6.955 3.308 1.00 0.00 O ATOM 579 CB ARG A 40 -1.010 -7.266 4.952 1.00 0.00 C ATOM 580 CG ARG A 40 0.196 -6.743 5.740 1.00 0.00 C ATOM 581 CD ARG A 40 0.982 -7.906 6.359 1.00 0.00 C ATOM 582 NE ARG A 40 0.913 -9.026 5.376 1.00 0.00 N ATOM 583 CZ ARG A 40 0.766 -10.253 5.801 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.730 -10.834 6.462 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.344 -10.897 5.566 1.00 0.00 N ATOM 0 H ARG A 40 -1.945 -8.169 2.322 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.048 -5.606 3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.934 -6.986 5.458 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.985 -8.355 4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.846 -6.168 5.081 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.141 -6.066 6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.016 -7.619 6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.551 -8.201 7.316 1.00 0.00 H new ATOM 0 HE ARG A 40 0.980 -8.835 4.376 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.598 -10.330 6.647 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.616 -11.792 6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.098 -10.443 5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.458 -11.855 5.898 1.00 0.00 H new ATOM 599 N CYS A 41 0.159 -7.482 1.545 1.00 0.00 N ATOM 600 CA CYS A 41 1.347 -7.859 0.713 1.00 0.00 C ATOM 601 C CYS A 41 2.513 -8.344 1.581 1.00 0.00 C ATOM 602 O CYS A 41 3.345 -7.572 2.012 1.00 0.00 O ATOM 603 CB CYS A 41 1.735 -6.588 -0.052 1.00 0.00 C ATOM 604 SG CYS A 41 1.774 -5.170 1.071 1.00 0.00 S ATOM 0 H CYS A 41 -0.738 -7.581 1.069 1.00 0.00 H new ATOM 0 HA CYS A 41 1.108 -8.683 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.712 -6.719 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.021 -6.406 -0.855 1.00 0.00 H new ATOM 0 HG CYS A 41 2.040 -5.578 2.276 1.00 0.00 H new ATOM 609 N GLU A 42 2.576 -9.621 1.831 1.00 0.00 N ATOM 610 CA GLU A 42 3.688 -10.171 2.661 1.00 0.00 C ATOM 611 C GLU A 42 3.924 -11.644 2.319 1.00 0.00 C ATOM 612 O GLU A 42 5.045 -12.112 2.299 1.00 0.00 O ATOM 613 CB GLU A 42 3.225 -10.026 4.108 1.00 0.00 C ATOM 614 CG GLU A 42 4.419 -10.220 5.047 1.00 0.00 C ATOM 615 CD GLU A 42 4.638 -11.714 5.292 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.797 -12.493 4.873 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.643 -12.054 5.894 1.00 0.00 O ATOM 0 H GLU A 42 1.904 -10.312 1.496 1.00 0.00 H new ATOM 0 HA GLU A 42 4.627 -9.647 2.484 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.783 -9.042 4.263 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.451 -10.761 4.329 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.314 -9.777 4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.239 -9.708 5.992 1.00 0.00 H new ATOM 624 N HIS A 43 2.880 -12.382 2.039 1.00 0.00 N ATOM 625 CA HIS A 43 3.069 -13.817 1.689 1.00 0.00 C ATOM 626 C HIS A 43 2.524 -14.107 0.285 1.00 0.00 C ATOM 627 O HIS A 43 1.351 -13.924 -0.006 1.00 0.00 O ATOM 628 CB HIS A 43 2.318 -14.621 2.759 1.00 0.00 C ATOM 629 CG HIS A 43 0.874 -14.202 2.827 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.158 -15.075 2.528 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.275 -13.023 3.192 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.315 -14.416 2.721 1.00 0.00 C ATOM 633 NE2 HIS A 43 -1.108 -13.160 3.124 1.00 0.00 N ATOM 0 H HIS A 43 1.914 -12.054 2.038 1.00 0.00 H new ATOM 0 HA HIS A 43 4.124 -14.089 1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.382 -15.685 2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.790 -14.473 3.730 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.059 -16.042 2.218 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.797 -12.125 3.487 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.292 -14.850 2.569 1.00 0.00 H new ATOM 641 N PHE A 44 3.389 -14.552 -0.588 1.00 0.00 N ATOM 642 CA PHE A 44 2.977 -14.863 -1.987 1.00 0.00 C ATOM 643 C PHE A 44 2.363 -16.263 -2.054 1.00 0.00 C ATOM 644 O PHE A 44 3.024 -17.255 -1.817 1.00 0.00 O ATOM 645 CB PHE A 44 4.283 -14.804 -2.784 1.00 0.00 C ATOM 646 CG PHE A 44 4.005 -14.986 -4.258 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.152 -14.101 -4.926 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.608 -16.039 -4.956 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.902 -14.268 -6.294 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.357 -16.207 -6.323 1.00 0.00 C ATOM 651 CZ PHE A 44 3.505 -15.321 -6.993 1.00 0.00 C ATOM 0 H PHE A 44 4.376 -14.715 -0.388 1.00 0.00 H new ATOM 0 HA PHE A 44 2.226 -14.174 -2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.777 -13.847 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.965 -15.580 -2.437 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.686 -13.289 -4.387 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.267 -16.722 -4.440 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.244 -13.584 -6.810 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.821 -17.021 -6.861 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.313 -15.449 -8.048 1.00 0.00 H new ATOM 661 N PHE A 45 1.101 -16.349 -2.368 1.00 0.00 N ATOM 662 CA PHE A 45 0.436 -17.681 -2.445 1.00 0.00 C ATOM 663 C PHE A 45 0.805 -18.380 -3.762 1.00 0.00 C ATOM 664 O PHE A 45 0.945 -19.585 -3.817 1.00 0.00 O ATOM 665 CB PHE A 45 -1.065 -17.355 -2.356 1.00 0.00 C ATOM 666 CG PHE A 45 -1.846 -18.048 -3.452 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.876 -19.445 -3.520 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.536 -17.285 -4.398 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.598 -20.080 -4.538 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.259 -17.919 -5.417 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.290 -19.316 -5.487 1.00 0.00 C ATOM 0 H PHE A 45 0.499 -15.552 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 45 0.741 -18.368 -1.655 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.449 -17.663 -1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.210 -16.277 -2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.343 -20.033 -2.788 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.512 -16.207 -4.344 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.621 -21.158 -4.592 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.792 -17.330 -6.148 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.847 -19.805 -6.272 1.00 0.00 H new ATOM 681 N LEU A 46 0.957 -17.631 -4.819 1.00 0.00 N ATOM 682 CA LEU A 46 1.310 -18.253 -6.128 1.00 0.00 C ATOM 683 C LEU A 46 2.811 -18.544 -6.191 1.00 0.00 C ATOM 684 O LEU A 46 3.330 -18.636 -7.291 1.00 0.00 O ATOM 685 CB LEU A 46 0.919 -17.212 -7.175 1.00 0.00 C ATOM 686 CG LEU A 46 -0.604 -17.069 -7.207 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.975 -15.587 -7.280 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.156 -17.797 -8.433 1.00 0.00 C ATOM 689 OXT LEU A 46 3.415 -18.669 -5.139 1.00 0.00 O ATOM 0 H LEU A 46 0.852 -16.616 -4.834 1.00 0.00 H new ATOM 0 HA LEU A 46 0.799 -19.203 -6.286 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.380 -16.253 -6.940 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.288 -17.511 -8.156 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.031 -17.504 -6.304 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.060 -15.484 -7.303 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.580 -15.070 -6.406 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.550 -15.150 -8.183 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.241 -17.696 -8.458 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.730 -17.361 -9.337 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.891 -18.853 -8.379 1.00 0.00 H new