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 -104:sc= 1.15 USER MOD Set 1.2: A 43 HIS :FLIP no HE2:sc= -7.48! C(o=-9.2!,f=-6.3!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -6.47! C(o=-7.8!,f=-12!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -1.36 USER MOD Set 3.1: A 32 CYS SG : rot -67:sc= -2.24! USER MOD Set 3.2: A 41 CYS SG : rot 19:sc= -5.71! USER MOD Set 4.1: A 6 CYS SG : rot 119:sc= 0.972 USER MOD Set 4.2: A 11 ASN :FLIP amide:sc= 0.509 F(o=-2.3,f=-1) USER MOD Set 4.3: A 14 CYS SG : rot -153:sc= -1.4! USER MOD Set 4.4: A 19 CYS SG : rot -84:sc= -1.45! USER MOD Set 4.5: A 28 ASN : amide:sc= -0.0359 K(o=-1,f=-2.2) USER MOD Set 4.6: A 30 CYS SG : rot -140:sc= 0.396! USER MOD Single : A 2 SER OG : rot 180:sc= -0.441 USER MOD Single : A 4 THR OG1 : rot 138:sc= 0.124! USER MOD Single : A 5 LYS NZ :NH3+ -156:sc= -0.106 (180deg=-0.975) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0254 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 -118:sc= 1.16 USER MOD Single : A 18 GLN : amide:sc= -0.222 X(o=-0.22,f=-0.22) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.27 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 59:sc= 0.446 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -8.509 11.639 -3.954 1.00 0.00 N ATOM 20 CA SER A 2 -7.108 12.100 -4.157 1.00 0.00 C ATOM 21 C SER A 2 -6.150 11.229 -3.343 1.00 0.00 C ATOM 22 O SER A 2 -6.560 10.338 -2.626 1.00 0.00 O ATOM 23 CB SER A 2 -7.089 13.543 -3.652 1.00 0.00 C ATOM 24 OG SER A 2 -5.974 13.727 -2.789 1.00 0.00 O ATOM 0 HA SER A 2 -6.793 12.033 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.029 14.234 -4.493 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.014 13.766 -3.121 1.00 0.00 H new ATOM 0 HG SER A 2 -5.960 14.652 -2.466 1.00 0.00 H new ATOM 30 N ILE A 3 -4.877 11.479 -3.452 1.00 0.00 N ATOM 31 CA ILE A 3 -3.889 10.666 -2.688 1.00 0.00 C ATOM 32 C ILE A 3 -2.596 11.461 -2.482 1.00 0.00 C ATOM 33 O ILE A 3 -2.362 12.463 -3.128 1.00 0.00 O ATOM 34 CB ILE A 3 -3.636 9.439 -3.564 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.930 8.360 -2.738 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.755 9.827 -4.753 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.720 7.054 -2.822 1.00 0.00 C ATOM 0 H ILE A 3 -4.476 12.212 -4.037 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.250 10.393 -1.697 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.588 9.055 -3.930 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.916 8.209 -3.109 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.845 8.680 -1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.577 8.950 -5.375 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.257 10.594 -5.343 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.803 10.214 -4.390 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.217 6.286 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.725 7.211 -2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.782 6.732 -3.862 1.00 0.00 H new ATOM 49 N THR A 4 -1.752 11.019 -1.591 1.00 0.00 N ATOM 50 CA THR A 4 -0.473 11.746 -1.347 1.00 0.00 C ATOM 51 C THR A 4 0.658 10.746 -1.091 1.00 0.00 C ATOM 52 O THR A 4 0.424 9.578 -0.855 1.00 0.00 O ATOM 53 CB THR A 4 -0.727 12.600 -0.104 1.00 0.00 C ATOM 54 OG1 THR A 4 -2.041 13.140 -0.162 1.00 0.00 O ATOM 55 CG2 THR A 4 0.291 13.740 -0.049 1.00 0.00 C ATOM 0 H THR A 4 -1.892 10.185 -1.021 1.00 0.00 H new ATOM 0 HA THR A 4 -0.175 12.355 -2.201 1.00 0.00 H new ATOM 0 HB THR A 4 -0.626 11.982 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.460 13.077 0.722 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.109 14.348 0.837 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.298 13.326 -0.005 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.192 14.359 -0.940 1.00 0.00 H new ATOM 63 N LYS A 5 1.881 11.196 -1.137 1.00 0.00 N ATOM 64 CA LYS A 5 3.024 10.268 -0.897 1.00 0.00 C ATOM 65 C LYS A 5 3.306 10.151 0.603 1.00 0.00 C ATOM 66 O LYS A 5 2.868 10.964 1.393 1.00 0.00 O ATOM 67 CB LYS A 5 4.212 10.904 -1.618 1.00 0.00 C ATOM 68 CG LYS A 5 5.385 9.923 -1.634 1.00 0.00 C ATOM 69 CD LYS A 5 6.170 10.086 -2.937 1.00 0.00 C ATOM 70 CE LYS A 5 7.379 10.992 -2.695 1.00 0.00 C ATOM 71 NZ LYS A 5 6.817 12.370 -2.632 1.00 0.00 N ATOM 0 H LYS A 5 2.139 12.164 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 5 2.819 9.261 -1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.932 11.169 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.503 11.827 -1.117 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.037 10.105 -0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.019 8.900 -1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.499 9.112 -3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.530 10.514 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.890 10.731 -1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.110 10.899 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.558 13.058 -2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.030 12.455 -3.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.470 12.560 -1.670 1.00 0.00 H new ATOM 85 N CYS A 6 4.034 9.144 1.002 1.00 0.00 N ATOM 86 CA CYS A 6 4.344 8.973 2.450 1.00 0.00 C ATOM 87 C CYS A 6 5.688 9.623 2.783 1.00 0.00 C ATOM 88 O CYS A 6 6.054 10.639 2.227 1.00 0.00 O ATOM 89 CB CYS A 6 4.412 7.460 2.665 1.00 0.00 C ATOM 90 SG CYS A 6 2.964 6.675 1.914 1.00 0.00 S ATOM 0 H CYS A 6 4.428 8.432 0.387 1.00 0.00 H new ATOM 0 HA CYS A 6 3.597 9.442 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.325 7.060 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.448 7.235 3.731 1.00 0.00 H new ATOM 0 HG CYS A 6 3.350 5.845 0.991 1.00 0.00 H new ATOM 95 N SER A 7 6.428 9.043 3.689 1.00 0.00 N ATOM 96 CA SER A 7 7.749 9.625 4.059 1.00 0.00 C ATOM 97 C SER A 7 8.693 8.521 4.544 1.00 0.00 C ATOM 98 O SER A 7 8.598 7.384 4.127 1.00 0.00 O ATOM 99 CB SER A 7 7.447 10.607 5.189 1.00 0.00 C ATOM 100 OG SER A 7 8.453 11.611 5.222 1.00 0.00 O ATOM 0 H SER A 7 6.174 8.191 4.189 1.00 0.00 H new ATOM 0 HA SER A 7 8.237 10.114 3.216 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.468 11.062 5.039 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.411 10.081 6.143 1.00 0.00 H new ATOM 0 HG SER A 7 8.260 12.243 5.945 1.00 0.00 H new ATOM 106 N SER A 8 9.601 8.847 5.423 1.00 0.00 N ATOM 107 CA SER A 8 10.546 7.812 5.933 1.00 0.00 C ATOM 108 C SER A 8 9.908 7.037 7.089 1.00 0.00 C ATOM 109 O SER A 8 8.877 7.419 7.608 1.00 0.00 O ATOM 110 CB SER A 8 11.765 8.596 6.420 1.00 0.00 C ATOM 111 OG SER A 8 12.916 8.166 5.703 1.00 0.00 O ATOM 0 H SER A 8 9.730 9.782 5.809 1.00 0.00 H new ATOM 0 HA SER A 8 10.810 7.081 5.169 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.608 9.664 6.272 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.909 8.440 7.489 1.00 0.00 H new ATOM 0 HG SER A 8 13.700 8.668 6.011 1.00 0.00 H new ATOM 117 N ASP A 9 10.511 5.953 7.497 1.00 0.00 N ATOM 118 CA ASP A 9 9.937 5.156 8.620 1.00 0.00 C ATOM 119 C ASP A 9 8.418 5.045 8.468 1.00 0.00 C ATOM 120 O ASP A 9 7.696 4.894 9.434 1.00 0.00 O ATOM 121 CB ASP A 9 10.294 5.937 9.885 1.00 0.00 C ATOM 122 CG ASP A 9 11.213 5.089 10.766 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.064 3.878 10.751 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.049 5.665 11.442 1.00 0.00 O ATOM 0 H ASP A 9 11.376 5.585 7.102 1.00 0.00 H new ATOM 0 HA ASP A 9 10.328 4.139 8.646 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.788 6.872 9.621 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.388 6.198 10.432 1.00 0.00 H new ATOM 129 N MET A 10 7.926 5.118 7.262 1.00 0.00 N ATOM 130 CA MET A 10 6.454 5.018 7.049 1.00 0.00 C ATOM 131 C MET A 10 6.134 3.862 6.096 1.00 0.00 C ATOM 132 O MET A 10 4.987 3.554 5.843 1.00 0.00 O ATOM 133 CB MET A 10 6.052 6.356 6.425 1.00 0.00 C ATOM 134 CG MET A 10 4.864 6.941 7.190 1.00 0.00 C ATOM 135 SD MET A 10 3.864 7.952 6.070 1.00 0.00 S ATOM 136 CE MET A 10 3.620 9.354 7.187 1.00 0.00 C ATOM 0 H MET A 10 8.480 5.243 6.414 1.00 0.00 H new ATOM 0 HA MET A 10 5.915 4.823 7.976 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.893 7.049 6.453 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.789 6.216 5.377 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.258 6.139 7.611 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.218 7.546 8.025 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.016 10.114 6.691 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.109 9.016 8.089 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.588 9.778 7.456 1.00 0.00 H new ATOM 146 N ASN A 11 7.140 3.221 5.567 1.00 0.00 N ATOM 147 CA ASN A 11 6.894 2.087 4.631 1.00 0.00 C ATOM 148 C ASN A 11 7.447 0.785 5.220 1.00 0.00 C ATOM 149 O ASN A 11 8.419 0.240 4.739 1.00 0.00 O ATOM 150 CB ASN A 11 7.643 2.457 3.351 1.00 0.00 C ATOM 151 CG ASN A 11 7.273 1.473 2.239 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.570 1.892 1.223 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 7.627 0.313 2.296 1.00 0.00 N flip ATOM 0 H ASN A 11 8.122 3.433 5.742 1.00 0.00 H new ATOM 0 HA ASN A 11 5.831 1.927 4.448 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.390 3.474 3.050 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.718 2.435 3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.177 -0.014 3.091 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.375 -0.334 1.549 1.00 0.00 H new ATOM 160 N GLY A 12 6.833 0.283 6.257 1.00 0.00 N ATOM 161 CA GLY A 12 7.325 -0.981 6.873 1.00 0.00 C ATOM 162 C GLY A 12 6.159 -1.958 7.039 1.00 0.00 C ATOM 163 O GLY A 12 6.148 -2.778 7.936 1.00 0.00 O ATOM 0 H GLY A 12 6.013 0.693 6.703 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.099 -1.425 6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.779 -0.773 7.842 1.00 0.00 H new ATOM 167 N TYR A 13 5.179 -1.877 6.182 1.00 0.00 N ATOM 168 CA TYR A 13 4.015 -2.803 6.293 1.00 0.00 C ATOM 169 C TYR A 13 3.812 -3.561 4.978 1.00 0.00 C ATOM 170 O TYR A 13 3.817 -4.775 4.942 1.00 0.00 O ATOM 171 CB TYR A 13 2.814 -1.899 6.578 1.00 0.00 C ATOM 172 CG TYR A 13 1.539 -2.688 6.406 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.201 -3.686 7.328 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.693 -2.422 5.323 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.018 -4.417 7.166 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.489 -3.153 5.161 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.827 -4.150 6.083 1.00 0.00 C ATOM 178 OH TYR A 13 -1.994 -4.870 5.924 1.00 0.00 O ATOM 0 H TYR A 13 5.133 -1.211 5.411 1.00 0.00 H new ATOM 0 HA TYR A 13 4.158 -3.551 7.073 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.876 -1.503 7.592 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.820 -1.044 5.901 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.853 -3.892 8.164 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.953 -1.652 4.612 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.242 -5.187 7.877 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.140 -2.948 4.324 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.960 -5.366 5.080 1.00 0.00 H new ATOM 188 N CYS A 14 3.631 -2.852 3.898 1.00 0.00 N ATOM 189 CA CYS A 14 3.426 -3.531 2.585 1.00 0.00 C ATOM 190 C CYS A 14 4.767 -3.727 1.872 1.00 0.00 C ATOM 191 O CYS A 14 5.491 -2.785 1.620 1.00 0.00 O ATOM 192 CB CYS A 14 2.529 -2.585 1.786 1.00 0.00 C ATOM 193 SG CYS A 14 3.351 -0.981 1.609 1.00 0.00 S ATOM 0 H CYS A 14 3.616 -1.833 3.867 1.00 0.00 H new ATOM 0 HA CYS A 14 2.980 -4.519 2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.319 -3.009 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.571 -2.461 2.291 1.00 0.00 H new ATOM 0 HG CYS A 14 2.456 -0.047 1.477 1.00 0.00 H new ATOM 198 N LEU A 15 5.102 -4.946 1.544 1.00 0.00 N ATOM 199 CA LEU A 15 6.396 -5.199 0.844 1.00 0.00 C ATOM 200 C LEU A 15 6.198 -5.138 -0.675 1.00 0.00 C ATOM 201 O LEU A 15 6.974 -4.534 -1.388 1.00 0.00 O ATOM 202 CB LEU A 15 6.824 -6.609 1.270 1.00 0.00 C ATOM 203 CG LEU A 15 6.737 -6.764 2.795 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.657 -7.900 3.239 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.171 -5.465 3.485 1.00 0.00 C ATOM 0 H LEU A 15 4.538 -5.776 1.729 1.00 0.00 H new ATOM 0 HA LEU A 15 7.149 -4.454 1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.186 -7.350 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.844 -6.801 0.937 1.00 0.00 H new ATOM 0 HG LEU A 15 5.707 -6.988 3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.598 -8.014 4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.347 -8.828 2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.683 -7.670 2.953 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.105 -5.588 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.199 -5.232 3.208 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.518 -4.651 3.172 1.00 0.00 H new ATOM 217 N HIS A 16 5.166 -5.765 -1.173 1.00 0.00 N ATOM 218 CA HIS A 16 4.921 -5.747 -2.646 1.00 0.00 C ATOM 219 C HIS A 16 3.702 -4.881 -2.967 1.00 0.00 C ATOM 220 O HIS A 16 2.590 -5.365 -3.053 1.00 0.00 O ATOM 221 CB HIS A 16 4.650 -7.206 -3.026 1.00 0.00 C ATOM 222 CG HIS A 16 5.623 -8.103 -2.313 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.489 -8.408 -0.970 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.752 -8.760 -2.737 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.509 -9.214 -0.632 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.311 -9.462 -1.672 1.00 0.00 N ATOM 0 H HIS A 16 4.483 -6.288 -0.625 1.00 0.00 H new ATOM 0 HA HIS A 16 5.765 -5.332 -3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.628 -7.477 -2.761 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.744 -7.335 -4.104 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.146 -8.736 -3.742 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.662 -9.613 0.360 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.151 -10.040 -1.683 1.00 0.00 H new ATOM 234 N GLY A 17 3.897 -3.605 -3.146 1.00 0.00 N ATOM 235 CA GLY A 17 2.746 -2.715 -3.461 1.00 0.00 C ATOM 236 C GLY A 17 3.230 -1.269 -3.573 1.00 0.00 C ATOM 237 O GLY A 17 4.410 -0.991 -3.491 1.00 0.00 O ATOM 0 H GLY A 17 4.803 -3.140 -3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.278 -3.026 -4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.987 -2.796 -2.682 1.00 0.00 H new ATOM 241 N GLN A 18 2.329 -0.344 -3.759 1.00 0.00 N ATOM 242 CA GLN A 18 2.738 1.084 -3.877 1.00 0.00 C ATOM 243 C GLN A 18 2.332 1.857 -2.620 1.00 0.00 C ATOM 244 O GLN A 18 1.248 1.685 -2.096 1.00 0.00 O ATOM 245 CB GLN A 18 1.986 1.611 -5.099 1.00 0.00 C ATOM 246 CG GLN A 18 2.499 0.910 -6.357 1.00 0.00 C ATOM 247 CD GLN A 18 3.997 1.183 -6.518 1.00 0.00 C ATOM 248 OE1 GLN A 18 4.809 0.293 -6.366 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.398 2.388 -6.820 1.00 0.00 N ATOM 0 H GLN A 18 1.326 -0.516 -3.834 1.00 0.00 H new ATOM 0 HA GLN A 18 3.817 1.197 -3.983 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.916 1.437 -4.984 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.126 2.688 -5.188 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.319 -0.163 -6.287 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.957 1.268 -7.232 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.716 3.135 -6.948 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.393 2.582 -6.928 1.00 0.00 H new ATOM 258 N CYS A 19 3.193 2.709 -2.132 1.00 0.00 N ATOM 259 CA CYS A 19 2.854 3.493 -0.908 1.00 0.00 C ATOM 260 C CYS A 19 2.100 4.769 -1.289 1.00 0.00 C ATOM 261 O CYS A 19 2.420 5.425 -2.261 1.00 0.00 O ATOM 262 CB CYS A 19 4.202 3.837 -0.273 1.00 0.00 C ATOM 263 SG CYS A 19 4.017 3.912 1.527 1.00 0.00 S ATOM 0 H CYS A 19 4.115 2.896 -2.527 1.00 0.00 H new ATOM 0 HA CYS A 19 2.211 2.936 -0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.945 3.087 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.562 4.793 -0.653 1.00 0.00 H new ATOM 0 HG CYS A 19 3.578 5.087 1.870 1.00 0.00 H new ATOM 268 N ILE A 20 1.099 5.125 -0.532 1.00 0.00 N ATOM 269 CA ILE A 20 0.324 6.359 -0.849 1.00 0.00 C ATOM 270 C ILE A 20 -0.381 6.872 0.411 1.00 0.00 C ATOM 271 O ILE A 20 -0.171 6.371 1.497 1.00 0.00 O ATOM 272 CB ILE A 20 -0.697 5.921 -1.899 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.453 4.702 -1.387 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.023 5.560 -3.201 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.557 4.333 -2.378 1.00 0.00 C ATOM 0 H ILE A 20 0.784 4.615 0.293 1.00 0.00 H new ATOM 0 HA ILE A 20 0.957 7.169 -1.211 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.395 6.737 -2.087 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.768 3.863 -1.260 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.884 4.913 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.708 5.248 -3.947 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.568 6.429 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.723 4.745 -3.016 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.098 3.461 -2.012 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.247 5.170 -2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.114 4.105 -3.347 1.00 0.00 H new ATOM 287 N TYR A 21 -1.213 7.870 0.277 1.00 0.00 N ATOM 288 CA TYR A 21 -1.921 8.412 1.473 1.00 0.00 C ATOM 289 C TYR A 21 -3.341 8.858 1.095 1.00 0.00 C ATOM 290 O TYR A 21 -3.539 9.597 0.153 1.00 0.00 O ATOM 291 CB TYR A 21 -1.074 9.610 1.916 1.00 0.00 C ATOM 292 CG TYR A 21 -1.896 10.527 2.793 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.712 11.503 2.211 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.839 10.402 4.186 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.473 12.354 3.020 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.600 11.253 4.997 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.417 12.229 4.414 1.00 0.00 C ATOM 298 OH TYR A 21 -4.168 13.068 5.214 1.00 0.00 O ATOM 0 H TYR A 21 -1.433 8.332 -0.605 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.028 7.672 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.195 9.264 2.460 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.714 10.154 1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.755 11.600 1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.208 9.649 4.635 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.103 13.107 2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.557 11.156 6.072 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.984 13.330 4.738 1.00 0.00 H new ATOM 308 N LEU A 22 -4.327 8.405 1.822 1.00 0.00 N ATOM 309 CA LEU A 22 -5.731 8.794 1.507 1.00 0.00 C ATOM 310 C LEU A 22 -6.041 10.194 2.046 1.00 0.00 C ATOM 311 O LEU A 22 -5.743 10.513 3.180 1.00 0.00 O ATOM 312 CB LEU A 22 -6.585 7.754 2.228 1.00 0.00 C ATOM 313 CG LEU A 22 -6.598 6.457 1.435 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.618 5.507 2.057 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.978 6.745 -0.016 1.00 0.00 C ATOM 0 H LEU A 22 -4.220 7.781 2.622 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.918 8.823 0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.189 7.575 3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.602 8.127 2.350 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.609 6.000 1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.635 4.573 1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.342 5.303 3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.607 5.965 2.029 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.986 5.813 -0.582 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.968 7.199 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.251 7.429 -0.454 1.00 0.00 H new ATOM 327 N VAL A 23 -6.650 11.027 1.245 1.00 0.00 N ATOM 328 CA VAL A 23 -6.991 12.399 1.720 1.00 0.00 C ATOM 329 C VAL A 23 -8.378 12.397 2.367 1.00 0.00 C ATOM 330 O VAL A 23 -8.647 13.148 3.282 1.00 0.00 O ATOM 331 CB VAL A 23 -6.979 13.279 0.472 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.110 12.854 -0.465 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.180 14.737 0.888 1.00 0.00 C ATOM 0 H VAL A 23 -6.925 10.818 0.285 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.287 12.762 2.469 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.025 13.172 -0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.101 13.483 -1.355 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.970 11.813 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.066 12.963 0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.173 15.372 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.136 14.840 1.401 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.375 15.039 1.558 1.00 0.00 H new ATOM 343 N ASP A 24 -9.258 11.545 1.911 1.00 0.00 N ATOM 344 CA ASP A 24 -10.618 11.488 2.519 1.00 0.00 C ATOM 345 C ASP A 24 -10.535 10.711 3.832 1.00 0.00 C ATOM 346 O ASP A 24 -11.374 10.831 4.702 1.00 0.00 O ATOM 347 CB ASP A 24 -11.482 10.741 1.502 1.00 0.00 C ATOM 348 CG ASP A 24 -11.400 11.445 0.146 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.698 12.627 0.095 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.042 10.789 -0.819 1.00 0.00 O ATOM 0 H ASP A 24 -9.094 10.889 1.147 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.031 12.473 2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.143 9.709 1.409 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.517 10.707 1.844 1.00 0.00 H new ATOM 355 N MET A 25 -9.501 9.930 3.981 1.00 0.00 N ATOM 356 CA MET A 25 -9.307 9.150 5.228 1.00 0.00 C ATOM 357 C MET A 25 -7.837 9.249 5.629 1.00 0.00 C ATOM 358 O MET A 25 -7.131 8.264 5.663 1.00 0.00 O ATOM 359 CB MET A 25 -9.678 7.711 4.867 1.00 0.00 C ATOM 360 CG MET A 25 -11.041 7.368 5.471 1.00 0.00 C ATOM 361 SD MET A 25 -11.198 5.571 5.629 1.00 0.00 S ATOM 362 CE MET A 25 -12.624 5.370 4.534 1.00 0.00 C ATOM 0 H MET A 25 -8.773 9.800 3.278 1.00 0.00 H new ATOM 0 HA MET A 25 -9.911 9.509 6.062 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.708 7.593 3.784 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.919 7.024 5.241 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.147 7.840 6.448 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.839 7.759 4.840 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.898 4.316 4.483 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.465 5.945 4.922 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.370 5.727 3.536 1.00 0.00 H new ATOM 372 N SER A 26 -7.382 10.449 5.899 1.00 0.00 N ATOM 373 CA SER A 26 -5.949 10.679 6.273 1.00 0.00 C ATOM 374 C SER A 26 -5.350 9.459 6.977 1.00 0.00 C ATOM 375 O SER A 26 -5.361 9.351 8.186 1.00 0.00 O ATOM 376 CB SER A 26 -5.980 11.882 7.215 1.00 0.00 C ATOM 377 OG SER A 26 -6.905 11.633 8.265 1.00 0.00 O ATOM 0 H SER A 26 -7.953 11.294 5.876 1.00 0.00 H new ATOM 0 HA SER A 26 -5.327 10.853 5.395 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.987 12.063 7.625 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.267 12.780 6.667 1.00 0.00 H new ATOM 0 HG SER A 26 -6.639 10.825 8.751 1.00 0.00 H new ATOM 383 N GLN A 27 -4.825 8.542 6.212 1.00 0.00 N ATOM 384 CA GLN A 27 -4.218 7.320 6.799 1.00 0.00 C ATOM 385 C GLN A 27 -3.281 6.679 5.772 1.00 0.00 C ATOM 386 O GLN A 27 -3.504 6.765 4.578 1.00 0.00 O ATOM 387 CB GLN A 27 -5.401 6.401 7.106 1.00 0.00 C ATOM 388 CG GLN A 27 -4.897 4.974 7.318 1.00 0.00 C ATOM 389 CD GLN A 27 -5.492 4.408 8.609 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.673 4.129 8.676 1.00 0.00 O ATOM 391 NE2 GLN A 27 -4.719 4.223 9.645 1.00 0.00 N ATOM 0 H GLN A 27 -4.792 8.590 5.194 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.629 7.524 7.693 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.924 6.749 7.997 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.118 6.427 6.285 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.178 4.348 6.471 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.808 4.966 7.373 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.728 4.457 9.590 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.106 3.845 10.509 1.00 0.00 H new ATOM 400 N ASN A 28 -2.233 6.047 6.219 1.00 0.00 N ATOM 401 CA ASN A 28 -1.286 5.414 5.258 1.00 0.00 C ATOM 402 C ASN A 28 -1.994 4.315 4.460 1.00 0.00 C ATOM 403 O ASN A 28 -2.415 3.312 4.999 1.00 0.00 O ATOM 404 CB ASN A 28 -0.176 4.820 6.125 1.00 0.00 C ATOM 405 CG ASN A 28 1.120 4.745 5.314 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.827 5.726 5.185 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.464 3.616 4.760 1.00 0.00 N ATOM 0 H ASN A 28 -1.991 5.941 7.204 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.896 6.129 4.533 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.026 5.433 7.014 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.461 3.825 6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.326 3.556 4.218 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.871 2.793 4.868 1.00 0.00 H new ATOM 414 N TYR A 29 -2.124 4.502 3.177 1.00 0.00 N ATOM 415 CA TYR A 29 -2.800 3.477 2.333 1.00 0.00 C ATOM 416 C TYR A 29 -1.759 2.731 1.495 1.00 0.00 C ATOM 417 O TYR A 29 -1.023 3.323 0.733 1.00 0.00 O ATOM 418 CB TYR A 29 -3.745 4.278 1.442 1.00 0.00 C ATOM 419 CG TYR A 29 -4.488 3.352 0.507 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.802 2.666 -0.505 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.867 3.183 0.654 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.500 1.813 -1.368 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.566 2.328 -0.208 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.882 1.643 -1.219 1.00 0.00 C ATOM 425 OH TYR A 29 -6.569 0.801 -2.070 1.00 0.00 O ATOM 0 H TYR A 29 -1.790 5.324 2.674 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.332 2.727 2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.454 4.832 2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.180 5.012 0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.736 2.796 -0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.395 3.712 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.972 1.286 -2.149 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.632 2.198 -0.093 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.519 0.796 -1.829 1.00 0.00 H new ATOM 435 N CYS A 30 -1.683 1.436 1.635 1.00 0.00 N ATOM 436 CA CYS A 30 -0.679 0.665 0.850 1.00 0.00 C ATOM 437 C CYS A 30 -1.377 -0.325 -0.087 1.00 0.00 C ATOM 438 O CYS A 30 -1.982 -1.285 0.348 1.00 0.00 O ATOM 439 CB CYS A 30 0.149 -0.082 1.895 1.00 0.00 C ATOM 440 SG CYS A 30 1.388 1.036 2.594 1.00 0.00 S ATOM 0 H CYS A 30 -2.271 0.880 2.257 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.064 1.311 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.499 -0.463 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.637 -0.944 1.440 1.00 0.00 H new ATOM 0 HG CYS A 30 2.510 0.398 2.750 1.00 0.00 H new ATOM 445 N ARG A 31 -1.292 -0.104 -1.371 1.00 0.00 N ATOM 446 CA ARG A 31 -1.944 -1.043 -2.330 1.00 0.00 C ATOM 447 C ARG A 31 -1.039 -2.254 -2.559 1.00 0.00 C ATOM 448 O ARG A 31 0.066 -2.130 -3.046 1.00 0.00 O ATOM 449 CB ARG A 31 -2.114 -0.247 -3.626 1.00 0.00 C ATOM 450 CG ARG A 31 -2.410 -1.207 -4.781 1.00 0.00 C ATOM 451 CD ARG A 31 -3.603 -2.095 -4.419 1.00 0.00 C ATOM 452 NE ARG A 31 -4.802 -1.247 -4.663 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.749 -1.667 -5.456 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.687 -1.420 -6.735 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.759 -2.336 -4.968 1.00 0.00 N ATOM 0 H ARG A 31 -0.802 0.683 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.900 -1.415 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.926 0.472 -3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.209 0.323 -3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.626 -0.644 -5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.535 -1.823 -4.988 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.625 -2.996 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.553 -2.418 -3.379 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.883 -0.337 -4.210 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.898 -0.898 -7.116 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.428 -1.749 -7.354 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.807 -2.530 -3.968 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.500 -2.665 -5.587 1.00 0.00 H new ATOM 469 N CYS A 32 -1.494 -3.424 -2.203 1.00 0.00 N ATOM 470 CA CYS A 32 -0.646 -4.640 -2.394 1.00 0.00 C ATOM 471 C CYS A 32 -0.696 -5.104 -3.850 1.00 0.00 C ATOM 472 O CYS A 32 -1.475 -4.615 -4.644 1.00 0.00 O ATOM 473 CB CYS A 32 -1.240 -5.711 -1.472 1.00 0.00 C ATOM 474 SG CYS A 32 -0.847 -5.310 0.249 1.00 0.00 S ATOM 0 H CYS A 32 -2.411 -3.593 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 32 0.399 -4.440 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.320 -5.764 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.838 -6.691 -1.729 1.00 0.00 H new ATOM 0 HG CYS A 32 0.434 -5.423 0.439 1.00 0.00 H new ATOM 479 N GLU A 33 0.137 -6.043 -4.207 1.00 0.00 N ATOM 480 CA GLU A 33 0.145 -6.541 -5.610 1.00 0.00 C ATOM 481 C GLU A 33 -1.002 -7.529 -5.826 1.00 0.00 C ATOM 482 O GLU A 33 -1.019 -8.610 -5.270 1.00 0.00 O ATOM 483 CB GLU A 33 1.496 -7.238 -5.775 1.00 0.00 C ATOM 484 CG GLU A 33 1.462 -8.143 -7.008 1.00 0.00 C ATOM 485 CD GLU A 33 2.800 -8.871 -7.146 1.00 0.00 C ATOM 486 OE1 GLU A 33 3.526 -8.928 -6.166 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.077 -9.361 -8.228 1.00 0.00 O ATOM 0 H GLU A 33 0.813 -6.487 -3.586 1.00 0.00 H new ATOM 0 HA GLU A 33 0.011 -5.738 -6.335 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.288 -6.497 -5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.723 -7.826 -4.886 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.651 -8.865 -6.919 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.265 -7.550 -7.901 1.00 0.00 H new ATOM 494 N VAL A 34 -1.957 -7.165 -6.632 1.00 0.00 N ATOM 495 CA VAL A 34 -3.104 -8.079 -6.889 1.00 0.00 C ATOM 496 C VAL A 34 -2.590 -9.480 -7.225 1.00 0.00 C ATOM 497 O VAL A 34 -2.071 -9.721 -8.296 1.00 0.00 O ATOM 498 CB VAL A 34 -3.836 -7.470 -8.084 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.082 -8.300 -8.394 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.252 -6.036 -7.751 1.00 0.00 C ATOM 0 H VAL A 34 -1.994 -6.273 -7.125 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.759 -8.180 -6.023 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.175 -7.466 -8.951 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.605 -7.867 -9.246 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.788 -9.323 -8.630 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.742 -8.303 -7.527 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.774 -5.601 -8.603 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.913 -6.041 -6.884 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.365 -5.443 -7.528 1.00 0.00 H new ATOM 510 N GLY A 35 -2.729 -10.405 -6.316 1.00 0.00 N ATOM 511 CA GLY A 35 -2.245 -11.787 -6.581 1.00 0.00 C ATOM 512 C GLY A 35 -1.667 -12.384 -5.297 1.00 0.00 C ATOM 513 O GLY A 35 -1.393 -13.564 -5.219 1.00 0.00 O ATOM 0 H GLY A 35 -3.157 -10.263 -5.401 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.065 -12.406 -6.945 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.485 -11.773 -7.362 1.00 0.00 H new ATOM 517 N TYR A 36 -1.480 -11.578 -4.286 1.00 0.00 N ATOM 518 CA TYR A 36 -0.920 -12.108 -3.010 1.00 0.00 C ATOM 519 C TYR A 36 -2.018 -12.806 -2.208 1.00 0.00 C ATOM 520 O TYR A 36 -3.165 -12.829 -2.610 1.00 0.00 O ATOM 521 CB TYR A 36 -0.389 -10.884 -2.266 1.00 0.00 C ATOM 522 CG TYR A 36 1.110 -10.972 -2.210 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.715 -11.797 -1.260 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.895 -10.248 -3.116 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.109 -11.900 -1.212 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.290 -10.348 -3.067 1.00 0.00 C ATOM 527 CZ TYR A 36 3.897 -11.176 -2.114 1.00 0.00 C ATOM 528 OH TYR A 36 5.273 -11.278 -2.066 1.00 0.00 O ATOM 0 H TYR A 36 -1.690 -10.580 -4.289 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.134 -12.845 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.696 -9.970 -2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.804 -10.844 -1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.107 -12.355 -0.563 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.424 -9.613 -3.852 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.578 -12.539 -0.478 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.897 -9.788 -3.763 1.00 0.00 H new ATOM 0 HH TYR A 36 5.619 -11.463 -2.964 1.00 0.00 H new ATOM 538 N THR A 37 -1.690 -13.382 -1.082 1.00 0.00 N ATOM 539 CA THR A 37 -2.756 -14.079 -0.292 1.00 0.00 C ATOM 540 C THR A 37 -3.075 -13.320 0.997 1.00 0.00 C ATOM 541 O THR A 37 -4.223 -13.161 1.360 1.00 0.00 O ATOM 542 CB THR A 37 -2.218 -15.481 0.028 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.770 -15.923 1.260 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.691 -15.461 0.134 1.00 0.00 C ATOM 0 H THR A 37 -0.753 -13.403 -0.679 1.00 0.00 H new ATOM 0 HA THR A 37 -3.684 -14.131 -0.862 1.00 0.00 H new ATOM 0 HB THR A 37 -2.503 -16.160 -0.776 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.094 -15.852 1.966 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.329 -16.464 0.361 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.265 -15.127 -0.812 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.390 -14.778 0.928 1.00 0.00 H new ATOM 552 N GLY A 38 -2.081 -12.852 1.692 1.00 0.00 N ATOM 553 CA GLY A 38 -2.356 -12.109 2.953 1.00 0.00 C ATOM 554 C GLY A 38 -2.767 -10.677 2.615 1.00 0.00 C ATOM 555 O GLY A 38 -2.475 -10.174 1.548 1.00 0.00 O ATOM 0 H GLY A 38 -1.096 -12.949 1.446 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.148 -12.604 3.515 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.470 -12.105 3.587 1.00 0.00 H new ATOM 559 N VAL A 39 -3.440 -10.013 3.515 1.00 0.00 N ATOM 560 CA VAL A 39 -3.860 -8.607 3.244 1.00 0.00 C ATOM 561 C VAL A 39 -2.717 -7.655 3.599 1.00 0.00 C ATOM 562 O VAL A 39 -2.914 -6.636 4.231 1.00 0.00 O ATOM 563 CB VAL A 39 -5.064 -8.369 4.157 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.496 -6.905 4.059 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.220 -9.272 3.721 1.00 0.00 C ATOM 0 H VAL A 39 -3.717 -10.382 4.425 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.110 -8.437 2.197 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.791 -8.599 5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.354 -6.735 4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.673 -6.261 4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.770 -6.675 3.029 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.079 -9.103 4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.493 -9.041 2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.912 -10.315 3.790 1.00 0.00 H new ATOM 575 N ARG A 40 -1.520 -7.992 3.206 1.00 0.00 N ATOM 576 CA ARG A 40 -0.351 -7.129 3.522 1.00 0.00 C ATOM 577 C ARG A 40 0.806 -7.459 2.568 1.00 0.00 C ATOM 578 O ARG A 40 1.962 -7.271 2.884 1.00 0.00 O ATOM 579 CB ARG A 40 -0.019 -7.479 4.974 1.00 0.00 C ATOM 580 CG ARG A 40 1.336 -6.879 5.367 1.00 0.00 C ATOM 581 CD ARG A 40 2.366 -7.986 5.648 1.00 0.00 C ATOM 582 NE ARG A 40 1.938 -9.185 4.869 1.00 0.00 N ATOM 583 CZ ARG A 40 1.832 -10.342 5.463 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.640 -10.652 6.441 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.919 -11.192 5.078 1.00 0.00 N ATOM 0 H ARG A 40 -1.302 -8.835 2.675 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.543 -6.063 3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.798 -7.099 5.635 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.005 -8.562 5.098 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.699 -6.234 4.566 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.218 -6.253 6.252 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.365 -7.668 5.350 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.408 -8.213 6.713 1.00 0.00 H new ATOM 0 HE ARG A 40 1.729 -9.100 3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.355 -9.989 6.741 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.556 -11.557 6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.289 -10.952 4.313 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.836 -12.096 5.542 1.00 0.00 H new ATOM 599 N CYS A 41 0.487 -7.950 1.393 1.00 0.00 N ATOM 600 CA CYS A 41 1.538 -8.303 0.385 1.00 0.00 C ATOM 601 C CYS A 41 2.834 -8.749 1.065 1.00 0.00 C ATOM 602 O CYS A 41 3.681 -7.946 1.400 1.00 0.00 O ATOM 603 CB CYS A 41 1.770 -7.030 -0.439 1.00 0.00 C ATOM 604 SG CYS A 41 2.100 -5.626 0.656 1.00 0.00 S ATOM 0 H CYS A 41 -0.470 -8.123 1.086 1.00 0.00 H new ATOM 0 HA CYS A 41 1.218 -9.137 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.610 -7.176 -1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.895 -6.822 -1.055 1.00 0.00 H new ATOM 0 HG CYS A 41 2.468 -6.063 1.824 1.00 0.00 H new ATOM 609 N GLU A 42 2.993 -10.027 1.268 1.00 0.00 N ATOM 610 CA GLU A 42 4.234 -10.529 1.922 1.00 0.00 C ATOM 611 C GLU A 42 4.431 -12.015 1.621 1.00 0.00 C ATOM 612 O GLU A 42 5.526 -12.458 1.339 1.00 0.00 O ATOM 613 CB GLU A 42 4.012 -10.321 3.417 1.00 0.00 C ATOM 614 CG GLU A 42 5.322 -10.569 4.168 1.00 0.00 C ATOM 615 CD GLU A 42 5.360 -12.013 4.669 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.393 -12.723 4.445 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.355 -12.386 5.270 1.00 0.00 O ATOM 0 H GLU A 42 2.317 -10.746 1.009 1.00 0.00 H new ATOM 0 HA GLU A 42 5.121 -10.008 1.563 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.659 -9.307 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.239 -11.000 3.778 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.171 -10.379 3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.408 -9.880 5.008 1.00 0.00 H new ATOM 624 N HIS A 43 3.383 -12.792 1.682 1.00 0.00 N ATOM 625 CA HIS A 43 3.535 -14.245 1.401 1.00 0.00 C ATOM 626 C HIS A 43 2.660 -14.665 0.208 1.00 0.00 C ATOM 627 O HIS A 43 1.517 -14.256 0.063 1.00 0.00 O ATOM 628 CB HIS A 43 3.154 -14.943 2.721 1.00 0.00 C ATOM 629 CG HIS A 43 1.810 -15.618 2.645 1.00 0.00 C ATOM 630 ND1 HIS A 43 1.446 -16.903 2.327 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.638 -14.966 2.991 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 0.071 -17.050 2.480 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.366 -15.853 2.880 1.00 0.00 N flip ATOM 0 H HIS A 43 2.438 -12.486 1.912 1.00 0.00 H new ATOM 0 HA HIS A 43 4.547 -14.521 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.915 -15.682 2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.144 -14.210 3.527 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.086 -17.638 2.025 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.547 -13.934 3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.517 -17.940 2.312 1.00 0.00 H new ATOM 641 N PHE A 44 3.223 -15.466 -0.659 1.00 0.00 N ATOM 642 CA PHE A 44 2.490 -15.928 -1.873 1.00 0.00 C ATOM 643 C PHE A 44 1.889 -17.315 -1.630 1.00 0.00 C ATOM 644 O PHE A 44 2.519 -18.184 -1.059 1.00 0.00 O ATOM 645 CB PHE A 44 3.574 -15.981 -2.952 1.00 0.00 C ATOM 646 CG PHE A 44 2.967 -16.329 -4.291 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.140 -15.411 -4.946 1.00 0.00 C ATOM 648 CD2 PHE A 44 3.245 -17.567 -4.883 1.00 0.00 C ATOM 649 CE1 PHE A 44 1.590 -15.730 -6.194 1.00 0.00 C ATOM 650 CE2 PHE A 44 2.693 -17.887 -6.129 1.00 0.00 C ATOM 651 CZ PHE A 44 1.866 -16.968 -6.785 1.00 0.00 C ATOM 0 H PHE A 44 4.174 -15.824 -0.575 1.00 0.00 H new ATOM 0 HA PHE A 44 1.659 -15.279 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.081 -15.018 -3.015 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.328 -16.721 -2.684 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.925 -14.456 -4.490 1.00 0.00 H new ATOM 0 HD2 PHE A 44 3.885 -18.275 -4.378 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.953 -15.020 -6.700 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.905 -18.843 -6.584 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.441 -17.214 -7.747 1.00 0.00 H new ATOM 661 N PHE A 45 0.671 -17.525 -2.047 1.00 0.00 N ATOM 662 CA PHE A 45 0.028 -18.853 -1.827 1.00 0.00 C ATOM 663 C PHE A 45 -0.399 -19.477 -3.168 1.00 0.00 C ATOM 664 O PHE A 45 -1.143 -20.436 -3.206 1.00 0.00 O ATOM 665 CB PHE A 45 -1.175 -18.531 -0.922 1.00 0.00 C ATOM 666 CG PHE A 45 -2.471 -19.062 -1.502 1.00 0.00 C ATOM 667 CD1 PHE A 45 -3.121 -18.357 -2.521 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.018 -20.256 -1.018 1.00 0.00 C ATOM 669 CE1 PHE A 45 -4.318 -18.845 -3.058 1.00 0.00 C ATOM 670 CE2 PHE A 45 -4.216 -20.745 -1.554 1.00 0.00 C ATOM 671 CZ PHE A 45 -4.865 -20.038 -2.574 1.00 0.00 C ATOM 0 H PHE A 45 0.093 -16.837 -2.530 1.00 0.00 H new ATOM 0 HA PHE A 45 0.692 -19.587 -1.371 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.014 -18.964 0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.251 -17.452 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.699 -17.435 -2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.516 -20.800 -0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.819 -18.301 -3.845 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.639 -21.666 -1.181 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.789 -20.414 -2.987 1.00 0.00 H new ATOM 681 N LEU A 46 0.065 -18.944 -4.265 1.00 0.00 N ATOM 682 CA LEU A 46 -0.324 -19.513 -5.588 1.00 0.00 C ATOM 683 C LEU A 46 0.911 -20.044 -6.322 1.00 0.00 C ATOM 684 O LEU A 46 1.821 -20.504 -5.653 1.00 0.00 O ATOM 685 CB LEU A 46 -0.946 -18.345 -6.353 1.00 0.00 C ATOM 686 CG LEU A 46 -2.357 -18.084 -5.825 1.00 0.00 C ATOM 687 CD1 LEU A 46 -2.616 -16.576 -5.785 1.00 0.00 C ATOM 688 CD2 LEU A 46 -3.378 -18.750 -6.751 1.00 0.00 C ATOM 689 OXT LEU A 46 0.924 -19.981 -7.540 1.00 0.00 O ATOM 0 H LEU A 46 0.694 -18.142 -4.304 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.016 -20.350 -5.491 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.332 -17.452 -6.237 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.981 -18.572 -7.419 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.451 -18.497 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.622 -16.389 -5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.889 -16.099 -5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.522 -16.164 -6.790 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.385 -18.565 -6.376 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.283 -18.336 -7.755 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.194 -19.824 -6.782 1.00 0.00 H new