USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 309 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -147:sc= 0.782 (180deg=0.192) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.243 F(o=-0.84,f=-0.24) USER MOD Single : A 7 SER OG : rot -47:sc= 0.0641 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -5.1! C(o=-5.1!,f=-8.4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.035 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.54 K(o=-1.5,f=-2.1) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 144:sc= -0.875 (180deg=-3.06!) USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.673 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN :FLIP amide:sc= 0.0394 F(o=-1.1,f=0.039) USER MOD Single : A 44 SER OG : rot 47:sc= 0.411 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.640 -3.707 3.695 1.00 0.00 N ATOM 2 CA CYS A 1 -11.198 -3.399 3.512 1.00 0.00 C ATOM 3 C CYS A 1 -10.871 -3.122 2.046 1.00 0.00 C ATOM 4 O CYS A 1 -11.763 -3.091 1.198 1.00 0.00 O ATOM 5 CB CYS A 1 -10.371 -4.582 4.026 1.00 0.00 C ATOM 6 SG CYS A 1 -11.034 -6.217 3.572 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.956 -3.354 4.621 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.191 -3.247 2.943 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.784 -4.736 3.650 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.954 -2.499 4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.356 -4.495 3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.305 -4.519 5.112 1.00 0.00 H new ATOM 11 N VAL A 2 -9.590 -2.918 1.760 1.00 0.00 N ATOM 12 CA VAL A 2 -9.142 -2.638 0.398 1.00 0.00 C ATOM 13 C VAL A 2 -8.676 -3.903 -0.298 1.00 0.00 C ATOM 14 O VAL A 2 -8.409 -4.916 0.344 1.00 0.00 O ATOM 15 CB VAL A 2 -8.000 -1.602 0.380 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.786 -1.063 -1.024 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.289 -0.468 1.352 1.00 0.00 C ATOM 0 H VAL A 2 -8.842 -2.941 2.453 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.999 -2.229 -0.136 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.083 -2.099 0.698 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.976 -0.334 -1.014 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.527 -1.884 -1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.701 -0.584 -1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.471 0.252 1.324 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.218 0.027 1.068 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.385 -0.869 2.361 1.00 0.00 H new ATOM 27 N ARG A 3 -8.587 -3.844 -1.620 1.00 0.00 N ATOM 28 CA ARG A 3 -8.161 -4.995 -2.393 1.00 0.00 C ATOM 29 C ARG A 3 -6.646 -5.160 -2.341 1.00 0.00 C ATOM 30 O ARG A 3 -5.974 -4.545 -1.514 1.00 0.00 O ATOM 31 CB ARG A 3 -8.628 -4.865 -3.846 1.00 0.00 C ATOM 32 CG ARG A 3 -10.070 -4.405 -3.983 1.00 0.00 C ATOM 33 CD ARG A 3 -10.447 -4.184 -5.439 1.00 0.00 C ATOM 34 NE ARG A 3 -11.849 -3.801 -5.588 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.375 -3.339 -6.719 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.621 -3.201 -7.802 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.660 -3.013 -6.767 1.00 0.00 N ATOM 0 H ARG A 3 -8.803 -3.015 -2.174 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.616 -5.883 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.980 -4.160 -4.365 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.514 -5.828 -4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.734 -5.149 -3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.213 -3.480 -3.424 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.812 -3.407 -5.864 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.258 -5.096 -6.005 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.461 -3.893 -4.777 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.632 -3.450 -7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.030 -2.846 -8.666 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.244 -3.117 -5.937 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.064 -2.659 -7.634 1.00 0.00 H new ATOM 51 N LEU A 4 -6.115 -5.999 -3.225 1.00 0.00 N ATOM 52 CA LEU A 4 -4.686 -6.255 -3.277 1.00 0.00 C ATOM 53 C LEU A 4 -3.916 -5.040 -3.780 1.00 0.00 C ATOM 54 O LEU A 4 -2.738 -4.868 -3.469 1.00 0.00 O ATOM 55 CB LEU A 4 -4.413 -7.450 -4.185 1.00 0.00 C ATOM 56 CG LEU A 4 -3.033 -8.068 -4.016 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.064 -9.173 -2.972 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.514 -8.596 -5.345 1.00 0.00 C ATOM 0 H LEU A 4 -6.659 -6.514 -3.917 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.345 -6.471 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.166 -8.215 -3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.533 -7.137 -5.222 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.351 -7.291 -3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.067 -9.602 -2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.385 -8.761 -2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.762 -9.950 -3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.526 -9.034 -5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.196 -9.356 -5.726 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.448 -7.777 -6.061 1.00 0.00 H new ATOM 70 N HIS A 5 -4.585 -4.197 -4.557 1.00 0.00 N ATOM 71 CA HIS A 5 -3.961 -3.005 -5.097 1.00 0.00 C ATOM 72 C HIS A 5 -4.997 -1.931 -5.412 1.00 0.00 C ATOM 73 O HIS A 5 -5.263 -1.631 -6.577 1.00 0.00 O ATOM 74 CB HIS A 5 -3.141 -3.336 -6.351 1.00 0.00 C ATOM 75 CG HIS A 5 -3.622 -4.550 -7.086 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.875 -5.013 -7.310 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -2.769 -5.452 -7.688 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -4.755 -6.173 -8.036 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -3.476 -6.415 -8.251 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.561 -4.321 -4.825 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.287 -2.614 -4.334 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.166 -2.481 -7.026 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.100 -3.485 -6.064 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.691 -5.382 -7.697 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.575 -6.788 -8.376 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.097 -7.211 -8.765 1.00 0.00 H new ATOM 88 N GLU A 6 -5.573 -1.350 -4.366 1.00 0.00 N ATOM 89 CA GLU A 6 -6.574 -0.301 -4.525 1.00 0.00 C ATOM 90 C GLU A 6 -6.373 0.794 -3.482 1.00 0.00 C ATOM 91 O GLU A 6 -5.742 0.571 -2.448 1.00 0.00 O ATOM 92 CB GLU A 6 -7.983 -0.888 -4.412 1.00 0.00 C ATOM 93 CG GLU A 6 -9.088 0.141 -4.582 1.00 0.00 C ATOM 94 CD GLU A 6 -9.055 0.810 -5.944 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.233 1.731 -6.133 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.851 0.411 -6.819 1.00 0.00 O ATOM 0 H GLU A 6 -5.364 -1.588 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.457 0.139 -5.515 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.104 -1.666 -5.165 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.091 -1.367 -3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.055 -0.342 -4.442 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.995 0.900 -3.806 1.00 0.00 H new ATOM 103 N SER A 7 -6.905 1.980 -3.762 1.00 0.00 N ATOM 104 CA SER A 7 -6.776 3.112 -2.850 1.00 0.00 C ATOM 105 C SER A 7 -7.760 3.002 -1.689 1.00 0.00 C ATOM 106 O SER A 7 -8.827 2.401 -1.819 1.00 0.00 O ATOM 107 CB SER A 7 -6.999 4.425 -3.602 1.00 0.00 C ATOM 108 OG SER A 7 -5.767 5.000 -4.001 1.00 0.00 O ATOM 0 H SER A 7 -7.430 2.182 -4.613 1.00 0.00 H new ATOM 0 HA SER A 7 -5.766 3.100 -2.441 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.620 4.244 -4.479 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.541 5.125 -2.966 1.00 0.00 H new ATOM 0 HG SER A 7 -5.144 4.997 -3.244 1.00 0.00 H new ATOM 114 N CYS A 8 -7.394 3.591 -0.554 1.00 0.00 N ATOM 115 CA CYS A 8 -8.242 3.566 0.636 1.00 0.00 C ATOM 116 C CYS A 8 -8.764 4.961 0.977 1.00 0.00 C ATOM 117 O CYS A 8 -9.658 5.104 1.811 1.00 0.00 O ATOM 118 CB CYS A 8 -7.467 2.999 1.826 1.00 0.00 C ATOM 119 SG CYS A 8 -6.066 4.033 2.363 1.00 0.00 S ATOM 0 H CYS A 8 -6.514 4.093 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.097 2.925 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.152 2.871 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.094 2.009 1.564 1.00 0.00 H new ATOM 124 N LEU A 9 -8.198 5.981 0.324 1.00 0.00 N ATOM 125 CA LEU A 9 -8.584 7.383 0.537 1.00 0.00 C ATOM 126 C LEU A 9 -9.146 7.626 1.939 1.00 0.00 C ATOM 127 O LEU A 9 -10.332 7.414 2.191 1.00 0.00 O ATOM 128 CB LEU A 9 -9.614 7.811 -0.512 1.00 0.00 C ATOM 129 CG LEU A 9 -10.613 6.727 -0.922 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.909 7.354 -1.408 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.015 5.832 -1.997 1.00 0.00 C ATOM 0 H LEU A 9 -7.459 5.860 -0.368 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.679 7.983 0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.168 8.667 -0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.084 8.150 -1.402 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.835 6.114 -0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.608 6.568 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.345 7.953 -0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.705 7.991 -2.269 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.739 5.066 -2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.764 6.432 -2.872 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.113 5.355 -1.613 1.00 0.00 H new ATOM 143 N GLY A 10 -8.280 8.075 2.843 1.00 0.00 N ATOM 144 CA GLY A 10 -8.698 8.341 4.209 1.00 0.00 C ATOM 145 C GLY A 10 -7.931 7.516 5.225 1.00 0.00 C ATOM 146 O GLY A 10 -8.102 7.693 6.431 1.00 0.00 O ATOM 0 H GLY A 10 -7.295 8.260 2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.560 9.400 4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.763 8.132 4.306 1.00 0.00 H new ATOM 150 N GLN A 11 -7.086 6.607 4.734 1.00 0.00 N ATOM 151 CA GLN A 11 -6.282 5.742 5.597 1.00 0.00 C ATOM 152 C GLN A 11 -7.138 5.028 6.642 1.00 0.00 C ATOM 153 O GLN A 11 -6.625 4.563 7.660 1.00 0.00 O ATOM 154 CB GLN A 11 -5.165 6.543 6.276 1.00 0.00 C ATOM 155 CG GLN A 11 -5.645 7.484 7.370 1.00 0.00 C ATOM 156 CD GLN A 11 -4.541 7.869 8.335 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.218 7.120 9.257 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.954 9.041 8.126 1.00 0.00 N ATOM 0 H GLN A 11 -6.941 6.451 3.736 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.832 4.978 4.963 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.443 5.847 6.703 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.639 7.124 5.519 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.055 8.385 6.914 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.456 7.009 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.254 9.630 7.349 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.203 9.352 8.742 1.00 0.00 H new ATOM 167 N GLN A 12 -8.440 4.930 6.383 1.00 0.00 N ATOM 168 CA GLN A 12 -9.348 4.256 7.303 1.00 0.00 C ATOM 169 C GLN A 12 -9.660 2.843 6.817 1.00 0.00 C ATOM 170 O GLN A 12 -10.030 1.972 7.604 1.00 0.00 O ATOM 171 CB GLN A 12 -10.652 5.050 7.490 1.00 0.00 C ATOM 172 CG GLN A 12 -10.993 6.005 6.354 1.00 0.00 C ATOM 173 CD GLN A 12 -11.675 5.307 5.193 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.484 4.401 5.390 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.355 5.730 3.976 1.00 0.00 N ATOM 0 H GLN A 12 -8.887 5.307 5.547 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.847 4.194 8.269 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.475 4.345 7.611 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.582 5.621 8.416 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.642 6.795 6.731 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.080 6.484 6.000 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.679 6.485 3.860 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.785 5.300 3.157 1.00 0.00 H new ATOM 184 N VAL A 13 -9.513 2.624 5.512 1.00 0.00 N ATOM 185 CA VAL A 13 -9.782 1.321 4.916 1.00 0.00 C ATOM 186 C VAL A 13 -8.492 0.533 4.682 1.00 0.00 C ATOM 187 O VAL A 13 -7.780 0.777 3.709 1.00 0.00 O ATOM 188 CB VAL A 13 -10.527 1.467 3.572 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.929 0.104 3.027 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.744 2.362 3.731 1.00 0.00 C ATOM 0 H VAL A 13 -9.208 3.335 4.847 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.409 0.777 5.623 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.850 1.933 2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.453 0.231 2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.037 -0.503 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.586 -0.394 3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.256 2.453 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.422 1.927 4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.428 3.349 4.069 1.00 0.00 H new ATOM 200 N PRO A 14 -8.175 -0.430 5.568 1.00 0.00 N ATOM 201 CA PRO A 14 -6.969 -1.249 5.434 1.00 0.00 C ATOM 202 C PRO A 14 -7.113 -2.309 4.352 1.00 0.00 C ATOM 203 O PRO A 14 -8.224 -2.650 3.947 1.00 0.00 O ATOM 204 CB PRO A 14 -6.832 -1.906 6.803 1.00 0.00 C ATOM 205 CG PRO A 14 -8.223 -1.978 7.334 1.00 0.00 C ATOM 206 CD PRO A 14 -8.963 -0.797 6.760 1.00 0.00 C ATOM 0 HA PRO A 14 -6.103 -0.655 5.143 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.388 -2.898 6.723 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.188 -1.321 7.460 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.701 -2.914 7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.224 -1.944 8.423 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.988 -1.057 6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.016 0.026 7.473 1.00 0.00 H new ATOM 214 N CYS A 15 -5.984 -2.826 3.885 1.00 0.00 N ATOM 215 CA CYS A 15 -5.988 -3.850 2.846 1.00 0.00 C ATOM 216 C CYS A 15 -6.630 -5.143 3.344 1.00 0.00 C ATOM 217 O CYS A 15 -6.495 -5.508 4.513 1.00 0.00 O ATOM 218 CB CYS A 15 -4.567 -4.128 2.355 1.00 0.00 C ATOM 219 SG CYS A 15 -4.494 -5.194 0.880 1.00 0.00 S ATOM 0 H CYS A 15 -5.055 -2.555 4.208 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.582 -3.471 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.078 -3.180 2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.000 -4.597 3.159 1.00 0.00 H new ATOM 224 N CYS A 16 -7.330 -5.829 2.446 1.00 0.00 N ATOM 225 CA CYS A 16 -8.002 -7.083 2.775 1.00 0.00 C ATOM 226 C CYS A 16 -7.006 -8.232 2.961 1.00 0.00 C ATOM 227 O CYS A 16 -7.396 -9.344 3.314 1.00 0.00 O ATOM 228 CB CYS A 16 -8.998 -7.450 1.671 1.00 0.00 C ATOM 229 SG CYS A 16 -10.504 -6.421 1.625 1.00 0.00 S ATOM 0 H CYS A 16 -7.448 -5.535 1.476 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.528 -6.933 3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.494 -7.375 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.291 -8.492 1.797 1.00 0.00 H new ATOM 234 N ASP A 17 -5.725 -7.972 2.701 1.00 0.00 N ATOM 235 CA ASP A 17 -4.702 -9.008 2.825 1.00 0.00 C ATOM 236 C ASP A 17 -3.944 -8.909 4.150 1.00 0.00 C ATOM 237 O ASP A 17 -3.605 -7.816 4.610 1.00 0.00 O ATOM 238 CB ASP A 17 -3.716 -8.912 1.658 1.00 0.00 C ATOM 239 CG ASP A 17 -3.343 -10.273 1.104 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.256 -11.097 0.890 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.136 -10.514 0.885 1.00 0.00 O ATOM 0 H ASP A 17 -5.374 -7.061 2.406 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.209 -9.973 2.803 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.154 -8.307 0.864 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.814 -8.398 1.989 1.00 0.00 H new ATOM 246 N PRO A 18 -3.650 -10.064 4.779 1.00 0.00 N ATOM 247 CA PRO A 18 -2.914 -10.105 6.044 1.00 0.00 C ATOM 248 C PRO A 18 -1.576 -9.387 5.935 1.00 0.00 C ATOM 249 O PRO A 18 -0.871 -9.518 4.934 1.00 0.00 O ATOM 250 CB PRO A 18 -2.705 -11.604 6.307 1.00 0.00 C ATOM 251 CG PRO A 18 -2.984 -12.276 5.006 1.00 0.00 C ATOM 252 CD PRO A 18 -3.989 -11.413 4.301 1.00 0.00 C ATOM 0 HA PRO A 18 -3.453 -9.604 6.848 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.688 -11.806 6.644 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.376 -11.964 7.087 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.073 -12.376 4.415 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.375 -13.282 5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.901 -11.492 3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.011 -11.689 4.559 1.00 0.00 H new ATOM 260 N CYS A 19 -1.237 -8.616 6.961 1.00 0.00 N ATOM 261 CA CYS A 19 0.012 -7.861 6.971 1.00 0.00 C ATOM 262 C CYS A 19 0.016 -6.790 5.877 1.00 0.00 C ATOM 263 O CYS A 19 1.048 -6.175 5.607 1.00 0.00 O ATOM 264 CB CYS A 19 1.209 -8.803 6.788 1.00 0.00 C ATOM 265 SG CYS A 19 2.832 -7.981 6.914 1.00 0.00 S ATOM 0 H CYS A 19 -1.809 -8.496 7.797 1.00 0.00 H new ATOM 0 HA CYS A 19 0.096 -7.365 7.938 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.154 -9.592 7.538 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.133 -9.284 5.813 1.00 0.00 H new ATOM 270 N ALA A 20 -1.140 -6.562 5.250 1.00 0.00 N ATOM 271 CA ALA A 20 -1.241 -5.559 4.198 1.00 0.00 C ATOM 272 C ALA A 20 -1.968 -4.318 4.701 1.00 0.00 C ATOM 273 O ALA A 20 -3.109 -4.393 5.157 1.00 0.00 O ATOM 274 CB ALA A 20 -1.948 -6.137 2.981 1.00 0.00 C ATOM 0 H ALA A 20 -2.010 -7.055 5.453 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.233 -5.266 3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.016 -5.376 2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.385 -6.991 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.951 -6.459 3.262 1.00 0.00 H new ATOM 280 N THR A 21 -1.300 -3.172 4.615 1.00 0.00 N ATOM 281 CA THR A 21 -1.880 -1.911 5.061 1.00 0.00 C ATOM 282 C THR A 21 -1.812 -0.867 3.955 1.00 0.00 C ATOM 283 O THR A 21 -1.039 -1.000 3.008 1.00 0.00 O ATOM 284 CB THR A 21 -1.152 -1.404 6.307 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.759 -0.219 6.795 1.00 0.00 O ATOM 286 CG2 THR A 21 0.311 -1.105 6.067 1.00 0.00 C ATOM 0 H THR A 21 -0.355 -3.091 4.240 1.00 0.00 H new ATOM 0 HA THR A 21 -2.927 -2.085 5.309 1.00 0.00 H new ATOM 0 HB THR A 21 -1.225 -2.214 7.033 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.281 0.089 7.593 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.766 -0.750 6.992 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.818 -2.012 5.738 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.404 -0.338 5.299 1.00 0.00 H new ATOM 294 N CYS A 22 -2.632 0.173 4.076 1.00 0.00 N ATOM 295 CA CYS A 22 -2.667 1.234 3.079 1.00 0.00 C ATOM 296 C CYS A 22 -1.414 2.099 3.149 1.00 0.00 C ATOM 297 O CYS A 22 -1.244 2.894 4.076 1.00 0.00 O ATOM 298 CB CYS A 22 -3.908 2.104 3.271 1.00 0.00 C ATOM 299 SG CYS A 22 -4.435 2.984 1.766 1.00 0.00 S ATOM 0 H CYS A 22 -3.279 0.302 4.854 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.706 0.765 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.729 1.477 3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.710 2.834 4.056 1.00 0.00 H new ATOM 304 N TYR A 23 -0.542 1.943 2.159 1.00 0.00 N ATOM 305 CA TYR A 23 0.694 2.713 2.098 1.00 0.00 C ATOM 306 C TYR A 23 0.516 3.944 1.215 1.00 0.00 C ATOM 307 O TYR A 23 -0.077 3.866 0.138 1.00 0.00 O ATOM 308 CB TYR A 23 1.835 1.844 1.562 1.00 0.00 C ATOM 309 CG TYR A 23 3.160 2.569 1.477 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.395 3.511 0.484 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.174 2.310 2.390 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.604 4.174 0.401 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.386 2.971 2.315 1.00 0.00 C ATOM 314 CZ TYR A 23 5.596 3.900 1.319 1.00 0.00 C ATOM 315 OH TYR A 23 6.802 4.560 1.240 1.00 0.00 O ATOM 0 H TYR A 23 -0.669 1.289 1.387 1.00 0.00 H new ATOM 0 HA TYR A 23 0.944 3.041 3.107 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.949 0.971 2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.567 1.477 0.571 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.620 3.729 -0.235 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.013 1.581 3.171 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.771 4.903 -0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.164 2.760 3.033 1.00 0.00 H new ATOM 0 HH TYR A 23 7.391 4.253 1.961 1.00 0.00 H new ATOM 325 N CYS A 24 1.029 5.078 1.680 1.00 0.00 N ATOM 326 CA CYS A 24 0.926 6.326 0.934 1.00 0.00 C ATOM 327 C CYS A 24 2.286 6.752 0.394 1.00 0.00 C ATOM 328 O CYS A 24 3.287 6.716 1.108 1.00 0.00 O ATOM 329 CB CYS A 24 0.350 7.431 1.824 1.00 0.00 C ATOM 330 SG CYS A 24 -1.173 6.957 2.706 1.00 0.00 S ATOM 0 H CYS A 24 1.520 5.158 2.570 1.00 0.00 H new ATOM 0 HA CYS A 24 0.256 6.160 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.104 7.724 2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.144 8.307 1.209 1.00 0.00 H new ATOM 335 N ARG A 25 2.316 7.159 -0.872 1.00 0.00 N ATOM 336 CA ARG A 25 3.558 7.593 -1.502 1.00 0.00 C ATOM 337 C ARG A 25 4.000 8.955 -0.976 1.00 0.00 C ATOM 338 O ARG A 25 5.138 9.375 -1.186 1.00 0.00 O ATOM 339 CB ARG A 25 3.401 7.638 -3.018 1.00 0.00 C ATOM 340 CG ARG A 25 4.356 6.713 -3.758 1.00 0.00 C ATOM 341 CD ARG A 25 5.324 7.494 -4.634 1.00 0.00 C ATOM 342 NE ARG A 25 5.909 8.630 -3.926 1.00 0.00 N ATOM 343 CZ ARG A 25 6.495 9.660 -4.534 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.571 9.702 -5.858 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.004 10.650 -3.814 1.00 0.00 N ATOM 0 H ARG A 25 1.497 7.197 -1.479 1.00 0.00 H new ATOM 0 HA ARG A 25 4.331 6.867 -1.249 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.376 7.371 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.560 8.660 -3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.916 6.116 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.786 6.018 -4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.119 6.831 -4.976 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.802 7.850 -5.522 1.00 0.00 H new ATOM 0 HE ARG A 25 5.866 8.635 -2.907 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.179 8.943 -6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.021 10.493 -6.318 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.947 10.622 -2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.453 11.440 -4.278 1.00 0.00 H new ATOM 359 N PHE A 26 3.094 9.633 -0.288 1.00 0.00 N ATOM 360 CA PHE A 26 3.379 10.940 0.278 1.00 0.00 C ATOM 361 C PHE A 26 2.617 11.118 1.589 1.00 0.00 C ATOM 362 O PHE A 26 2.254 10.137 2.240 1.00 0.00 O ATOM 363 CB PHE A 26 3.002 12.041 -0.720 1.00 0.00 C ATOM 364 CG PHE A 26 4.081 13.068 -0.920 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.832 13.525 0.153 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.344 13.578 -2.181 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.823 14.469 -0.030 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.335 14.523 -2.369 1.00 0.00 C ATOM 369 CZ PHE A 26 6.075 14.969 -1.291 1.00 0.00 C ATOM 0 H PHE A 26 2.149 9.295 -0.108 1.00 0.00 H new ATOM 0 HA PHE A 26 4.447 11.014 0.484 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.765 11.583 -1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.097 12.540 -0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.639 13.138 1.143 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.768 13.233 -3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.401 14.816 0.814 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.531 14.912 -3.357 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.849 15.708 -1.435 1.00 0.00 H new ATOM 379 N PHE A 27 2.369 12.365 1.971 1.00 0.00 N ATOM 380 CA PHE A 27 1.649 12.662 3.190 1.00 0.00 C ATOM 381 C PHE A 27 0.283 11.982 3.185 1.00 0.00 C ATOM 382 O PHE A 27 0.014 11.096 3.997 1.00 0.00 O ATOM 383 CB PHE A 27 1.482 14.178 3.347 1.00 0.00 C ATOM 384 CG PHE A 27 2.111 15.006 2.256 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.434 15.244 1.070 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.377 15.544 2.420 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.007 16.005 0.070 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.957 16.304 1.423 1.00 0.00 C ATOM 389 CZ PHE A 27 3.271 16.534 0.245 1.00 0.00 C ATOM 0 H PHE A 27 2.661 13.189 1.445 1.00 0.00 H new ATOM 0 HA PHE A 27 2.223 12.279 4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.417 14.408 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.911 14.478 4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.447 14.830 0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.917 15.367 3.338 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.467 16.186 -0.848 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.945 16.718 1.564 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.723 17.126 -0.537 1.00 0.00 H new ATOM 399 N ASN A 28 -0.572 12.401 2.258 1.00 0.00 N ATOM 400 CA ASN A 28 -1.908 11.835 2.133 1.00 0.00 C ATOM 401 C ASN A 28 -2.439 12.018 0.715 1.00 0.00 C ATOM 402 O ASN A 28 -3.168 12.969 0.436 1.00 0.00 O ATOM 403 CB ASN A 28 -2.859 12.484 3.138 1.00 0.00 C ATOM 404 CG ASN A 28 -2.816 13.998 3.084 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.939 14.628 3.676 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.766 14.592 2.372 1.00 0.00 N ATOM 0 H ASN A 28 -0.361 13.134 1.580 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.847 10.768 2.346 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.876 12.145 2.941 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.601 12.152 4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.788 15.609 2.300 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.474 14.031 1.897 1.00 0.00 H new ATOM 413 N ALA A 29 -2.067 11.107 -0.178 1.00 0.00 N ATOM 414 CA ALA A 29 -2.509 11.182 -1.567 1.00 0.00 C ATOM 415 C ALA A 29 -2.621 9.795 -2.194 1.00 0.00 C ATOM 416 O ALA A 29 -3.720 9.257 -2.334 1.00 0.00 O ATOM 417 CB ALA A 29 -1.558 12.053 -2.374 1.00 0.00 C ATOM 0 H ALA A 29 -1.464 10.312 0.033 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.502 11.632 -1.579 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.898 12.101 -3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.537 13.058 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.556 11.625 -2.341 1.00 0.00 H new ATOM 423 N PHE A 30 -1.485 9.223 -2.573 1.00 0.00 N ATOM 424 CA PHE A 30 -1.466 7.899 -3.189 1.00 0.00 C ATOM 425 C PHE A 30 -1.461 6.803 -2.126 1.00 0.00 C ATOM 426 O PHE A 30 -0.469 6.100 -1.948 1.00 0.00 O ATOM 427 CB PHE A 30 -0.246 7.759 -4.103 1.00 0.00 C ATOM 428 CG PHE A 30 -0.574 7.226 -5.471 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.678 7.697 -6.165 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.220 6.258 -6.062 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.981 7.212 -7.422 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.078 5.769 -7.318 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.180 6.246 -8.000 1.00 0.00 C ATOM 0 H PHE A 30 -0.566 9.653 -2.466 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.370 7.787 -3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.233 8.733 -4.207 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.478 7.097 -3.629 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.308 8.452 -5.718 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.083 5.881 -5.534 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.843 7.588 -7.953 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.550 5.014 -7.767 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.415 5.865 -8.983 1.00 0.00 H new ATOM 443 N CYS A 31 -2.582 6.666 -1.421 1.00 0.00 N ATOM 444 CA CYS A 31 -2.707 5.659 -0.374 1.00 0.00 C ATOM 445 C CYS A 31 -3.440 4.423 -0.889 1.00 0.00 C ATOM 446 O CYS A 31 -4.653 4.453 -1.101 1.00 0.00 O ATOM 447 CB CYS A 31 -3.447 6.240 0.832 1.00 0.00 C ATOM 448 SG CYS A 31 -2.657 7.716 1.549 1.00 0.00 S ATOM 0 H CYS A 31 -3.415 7.239 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.704 5.361 -0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.464 6.495 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.524 5.472 1.602 1.00 0.00 H new ATOM 453 N TYR A 32 -2.695 3.340 -1.086 1.00 0.00 N ATOM 454 CA TYR A 32 -3.276 2.092 -1.573 1.00 0.00 C ATOM 455 C TYR A 32 -2.743 0.899 -0.786 1.00 0.00 C ATOM 456 O TYR A 32 -1.766 1.016 -0.052 1.00 0.00 O ATOM 457 CB TYR A 32 -2.977 1.908 -3.064 1.00 0.00 C ATOM 458 CG TYR A 32 -1.573 2.311 -3.459 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.194 3.648 -3.482 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.629 1.355 -3.810 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.087 4.020 -3.843 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.655 1.719 -4.172 1.00 0.00 C ATOM 463 CZ TYR A 32 1.007 3.051 -4.187 1.00 0.00 C ATOM 464 OH TYR A 32 2.283 3.419 -4.547 1.00 0.00 O ATOM 0 H TYR A 32 -1.690 3.300 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.355 2.146 -1.431 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.134 0.863 -3.330 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.690 2.495 -3.643 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.912 4.408 -3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.902 0.310 -3.800 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.366 5.063 -3.856 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.378 0.963 -4.442 1.00 0.00 H new ATOM 0 HH TYR A 32 2.807 2.618 -4.759 1.00 0.00 H new ATOM 474 N CYS A 33 -3.397 -0.250 -0.942 1.00 0.00 N ATOM 475 CA CYS A 33 -2.989 -1.463 -0.238 1.00 0.00 C ATOM 476 C CYS A 33 -1.512 -1.771 -0.477 1.00 0.00 C ATOM 477 O CYS A 33 -1.015 -1.664 -1.599 1.00 0.00 O ATOM 478 CB CYS A 33 -3.855 -2.653 -0.678 1.00 0.00 C ATOM 479 SG CYS A 33 -3.128 -4.291 -0.320 1.00 0.00 S ATOM 0 H CYS A 33 -4.209 -0.366 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.132 -1.295 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.824 -2.584 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.038 -2.577 -1.750 1.00 0.00 H new ATOM 484 N ARG A 34 -0.824 -2.166 0.588 1.00 0.00 N ATOM 485 CA ARG A 34 0.590 -2.506 0.511 1.00 0.00 C ATOM 486 C ARG A 34 0.895 -3.708 1.399 1.00 0.00 C ATOM 487 O ARG A 34 0.630 -3.684 2.601 1.00 0.00 O ATOM 488 CB ARG A 34 1.451 -1.312 0.930 1.00 0.00 C ATOM 489 CG ARG A 34 2.884 -1.390 0.430 1.00 0.00 C ATOM 490 CD ARG A 34 2.941 -1.504 -1.086 1.00 0.00 C ATOM 491 NE ARG A 34 3.208 -2.873 -1.523 1.00 0.00 N ATOM 492 CZ ARG A 34 3.578 -3.197 -2.760 1.00 0.00 C ATOM 493 NH1 ARG A 34 3.730 -2.257 -3.684 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.799 -4.468 -3.072 1.00 0.00 N ATOM 0 H ARG A 34 -1.227 -2.259 1.521 1.00 0.00 H new ATOM 0 HA ARG A 34 0.827 -2.762 -0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.994 -0.396 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.458 -1.244 2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.431 -0.503 0.750 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.381 -2.250 0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.996 -1.166 -1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.718 -0.843 -1.470 1.00 0.00 H new ATOM 0 HE ARG A 34 3.105 -3.624 -0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.563 -1.279 -3.449 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.014 -2.513 -4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.685 -5.194 -2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.083 -4.719 -4.019 1.00 0.00 H new ATOM 508 N LYS A 35 1.445 -4.762 0.802 1.00 0.00 N ATOM 509 CA LYS A 35 1.776 -5.975 1.545 1.00 0.00 C ATOM 510 C LYS A 35 3.139 -5.867 2.230 1.00 0.00 C ATOM 511 O LYS A 35 3.762 -6.881 2.541 1.00 0.00 O ATOM 512 CB LYS A 35 1.761 -7.185 0.611 1.00 0.00 C ATOM 513 CG LYS A 35 0.511 -7.271 -0.251 1.00 0.00 C ATOM 514 CD LYS A 35 0.826 -7.026 -1.720 1.00 0.00 C ATOM 515 CE LYS A 35 0.068 -7.991 -2.618 1.00 0.00 C ATOM 516 NZ LYS A 35 0.262 -7.675 -4.061 1.00 0.00 N ATOM 0 H LYS A 35 1.671 -4.801 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 35 1.020 -6.101 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.637 -7.145 -0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.846 -8.094 1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.055 -8.254 -0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.220 -6.539 0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.566 -6.001 -1.983 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.897 -7.136 -1.887 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.403 -9.009 -2.421 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.994 -7.953 -2.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.299 -8.559 -4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.530 -7.092 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.153 -7.153 -4.185 1.00 0.00 H new ATOM 530 N LEU A 36 3.599 -4.640 2.469 1.00 0.00 N ATOM 531 CA LEU A 36 4.879 -4.419 3.119 1.00 0.00 C ATOM 532 C LEU A 36 6.013 -5.057 2.334 1.00 0.00 C ATOM 533 O LEU A 36 6.146 -6.280 2.285 1.00 0.00 O ATOM 534 CB LEU A 36 4.850 -4.961 4.546 1.00 0.00 C ATOM 535 CG LEU A 36 4.445 -3.927 5.596 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.154 -4.340 6.288 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.559 -3.728 6.614 1.00 0.00 C ATOM 0 H LEU A 36 3.100 -3.786 2.220 1.00 0.00 H new ATOM 0 HA LEU A 36 5.058 -3.344 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.156 -5.800 4.591 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.837 -5.350 4.796 1.00 0.00 H new ATOM 0 HG LEU A 36 4.272 -2.978 5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.884 -3.590 7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.356 -4.423 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.296 -5.303 6.779 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.250 -2.988 7.352 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.768 -4.674 7.114 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.458 -3.380 6.106 1.00 0.00 H new ATOM 549 N GLY A 37 6.830 -4.212 1.722 1.00 0.00 N ATOM 550 CA GLY A 37 7.953 -4.694 0.942 1.00 0.00 C ATOM 551 C GLY A 37 9.136 -5.087 1.804 1.00 0.00 C ATOM 552 O GLY A 37 10.243 -4.582 1.617 1.00 0.00 O ATOM 0 H GLY A 37 6.735 -3.197 1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.638 -5.554 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.261 -3.920 0.239 1.00 0.00 H new ATOM 556 N THR A 38 8.905 -5.992 2.751 1.00 0.00 N ATOM 557 CA THR A 38 9.962 -6.452 3.641 1.00 0.00 C ATOM 558 C THR A 38 10.670 -7.665 3.049 1.00 0.00 C ATOM 559 O THR A 38 10.450 -8.797 3.479 1.00 0.00 O ATOM 560 CB THR A 38 9.389 -6.799 5.018 1.00 0.00 C ATOM 561 OG1 THR A 38 8.034 -7.199 4.911 1.00 0.00 O ATOM 562 CG2 THR A 38 9.455 -5.648 5.999 1.00 0.00 C ATOM 0 H THR A 38 7.995 -6.420 2.920 1.00 0.00 H new ATOM 0 HA THR A 38 10.687 -5.646 3.755 1.00 0.00 H new ATOM 0 HB THR A 38 10.010 -7.612 5.395 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.640 -7.264 5.806 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.033 -5.960 6.955 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.494 -5.350 6.141 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.885 -4.804 5.609 1.00 0.00 H new ATOM 570 N ALA A 39 11.518 -7.420 2.058 1.00 0.00 N ATOM 571 CA ALA A 39 12.258 -8.491 1.400 1.00 0.00 C ATOM 572 C ALA A 39 13.172 -9.219 2.382 1.00 0.00 C ATOM 573 O ALA A 39 13.626 -10.331 2.110 1.00 0.00 O ATOM 574 CB ALA A 39 13.064 -7.936 0.235 1.00 0.00 C ATOM 0 H ALA A 39 11.711 -6.488 1.691 1.00 0.00 H new ATOM 0 HA ALA A 39 11.537 -9.213 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.611 -8.746 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.390 -7.474 -0.486 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.769 -7.190 0.603 1.00 0.00 H new ATOM 580 N MET A 40 13.437 -8.589 3.519 1.00 0.00 N ATOM 581 CA MET A 40 14.294 -9.179 4.539 1.00 0.00 C ATOM 582 C MET A 40 13.499 -10.122 5.436 1.00 0.00 C ATOM 583 O MET A 40 13.948 -11.226 5.745 1.00 0.00 O ATOM 584 CB MET A 40 14.950 -8.083 5.382 1.00 0.00 C ATOM 585 CG MET A 40 16.184 -8.551 6.136 1.00 0.00 C ATOM 586 SD MET A 40 17.482 -9.151 5.038 1.00 0.00 S ATOM 587 CE MET A 40 18.364 -7.632 4.693 1.00 0.00 C ATOM 0 H MET A 40 13.070 -7.668 3.758 1.00 0.00 H new ATOM 0 HA MET A 40 15.072 -9.754 4.037 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.225 -7.252 4.732 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.221 -7.701 6.097 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.572 -7.728 6.736 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.903 -9.345 6.828 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.199 -7.840 4.024 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.689 -6.919 4.220 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.742 -7.211 5.625 1.00 0.00 H new ATOM 597 N ASN A 41 12.317 -9.679 5.853 1.00 0.00 N ATOM 598 CA ASN A 41 11.460 -10.483 6.716 1.00 0.00 C ATOM 599 C ASN A 41 9.984 -10.167 6.470 1.00 0.00 C ATOM 600 O ASN A 41 9.345 -9.489 7.275 1.00 0.00 O ATOM 601 CB ASN A 41 11.810 -10.240 8.186 1.00 0.00 C ATOM 602 CG ASN A 41 12.679 -11.341 8.764 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.599 -11.530 10.075 1.00 0.00 O flip ATOM 604 ND2 ASN A 41 13.413 -12.012 8.039 1.00 0.00 N flip ATOM 0 H ASN A 41 11.931 -8.767 5.607 1.00 0.00 H new ATOM 0 HA ASN A 41 11.630 -11.533 6.478 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.328 -9.285 8.280 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.891 -10.163 8.767 1.00 0.00 H new ATOM 0 HD21 ASN A 41 13.442 -11.831 7.036 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.992 -12.749 8.442 1.00 0.00 H new ATOM 611 N PRO A 42 9.423 -10.657 5.351 1.00 0.00 N ATOM 612 CA PRO A 42 8.020 -10.425 5.004 1.00 0.00 C ATOM 613 C PRO A 42 7.075 -11.366 5.749 1.00 0.00 C ATOM 614 O PRO A 42 7.503 -12.378 6.303 1.00 0.00 O ATOM 615 CB PRO A 42 7.990 -10.712 3.506 1.00 0.00 C ATOM 616 CG PRO A 42 9.047 -11.744 3.301 1.00 0.00 C ATOM 617 CD PRO A 42 10.114 -11.477 4.336 1.00 0.00 C ATOM 0 HA PRO A 42 7.687 -9.422 5.272 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.012 -11.078 3.192 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.196 -9.813 2.926 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.637 -12.747 3.417 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.459 -11.682 2.294 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.497 -12.403 4.764 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.965 -10.948 3.906 1.00 0.00 H new ATOM 625 N CYS A 43 5.790 -11.024 5.756 1.00 0.00 N ATOM 626 CA CYS A 43 4.789 -11.816 6.418 1.00 0.00 C ATOM 627 C CYS A 43 4.349 -12.974 5.535 1.00 0.00 C ATOM 628 O CYS A 43 5.140 -13.852 5.194 1.00 0.00 O ATOM 629 CB CYS A 43 3.609 -10.915 6.753 1.00 0.00 C ATOM 630 SG CYS A 43 4.054 -9.411 7.680 1.00 0.00 S ATOM 0 H CYS A 43 5.425 -10.188 5.300 1.00 0.00 H new ATOM 0 HA CYS A 43 5.200 -12.242 7.333 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.115 -10.624 5.826 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.885 -11.485 7.335 1.00 0.00 H new ATOM 635 N SER A 44 3.082 -12.962 5.179 1.00 0.00 N ATOM 636 CA SER A 44 2.508 -14.000 4.342 1.00 0.00 C ATOM 637 C SER A 44 2.803 -13.739 2.868 1.00 0.00 C ATOM 638 O SER A 44 2.233 -12.831 2.263 1.00 0.00 O ATOM 639 CB SER A 44 0.998 -14.093 4.567 1.00 0.00 C ATOM 640 OG SER A 44 0.370 -12.844 4.336 1.00 0.00 O ATOM 0 H SER A 44 2.421 -12.237 5.459 1.00 0.00 H new ATOM 0 HA SER A 44 2.966 -14.949 4.621 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.574 -14.845 3.902 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.799 -14.421 5.587 1.00 0.00 H new ATOM 0 HG SER A 44 0.703 -12.460 3.498 1.00 0.00 H new