USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 22 MET CE :methyl -178:sc= 0 (180deg=-0.00398) USER MOD Set 1.2: A 30 SER OG : rot 28:sc= 1.13 USER MOD Set 2.1: A 2 HIS :FLIP no HD1:sc= -0.09 F(o=-0.67,f=-0.09) USER MOD Set 2.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -141:sc= -0.119 (180deg=-1.05) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00999) USER MOD Single : A 12 THR OG1 : rot -84:sc= 0.426 USER MOD Single : A 16 ASN : amide:sc= -0.0313 K(o=-0.031,f=-0.61) USER MOD Single : A 27 SER OG : rot 180:sc=-0.00768 USER MOD Single : A 28 ASN : amide:sc= 0.655 K(o=0.66,f=-5.9!) USER MOD Single : A 32 TYR OH : rot -127:sc= 0.716 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.809 K(o=0.81,f=-0.21) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0565 USER MOD Single : A 46 THR OG1 : rot 94:sc= 0.794 USER MOD Single : A 48 ASN : amide:sc= 0.221 X(o=0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.696 -11.613 -9.676 1.00 0.00 N ATOM 15 CA HIS A 2 -10.548 -12.413 -9.285 1.00 0.00 C ATOM 16 C HIS A 2 -9.353 -11.482 -9.080 1.00 0.00 C ATOM 17 O HIS A 2 -8.893 -10.851 -10.031 1.00 0.00 O ATOM 18 CB HIS A 2 -10.263 -13.460 -10.368 1.00 0.00 C ATOM 19 CG HIS A 2 -9.141 -14.406 -10.014 1.00 0.00 C ATOM 20 ND1 HIS A 2 -7.844 -14.195 -9.609 1.00 0.00 N flip ATOM 21 CD2 HIS A 2 -9.286 -15.784 -10.059 1.00 0.00 C flip ATOM 22 CE1 HIS A 2 -7.185 -15.404 -9.410 1.00 0.00 C flip ATOM 23 NE2 HIS A 2 -8.109 -16.322 -9.696 1.00 0.00 N flip ATOM 0 HA HIS A 2 -10.745 -12.941 -8.352 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.169 -14.037 -10.551 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -10.017 -12.950 -11.299 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -10.179 -16.325 -10.335 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.164 -15.562 -9.097 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.940 -17.327 -9.645 1.00 0.00 H new ATOM 31 N LEU A 3 -8.847 -11.415 -7.842 1.00 0.00 N ATOM 32 CA LEU A 3 -7.655 -10.659 -7.489 1.00 0.00 C ATOM 33 C LEU A 3 -6.469 -11.617 -7.466 1.00 0.00 C ATOM 34 O LEU A 3 -6.461 -12.558 -6.674 1.00 0.00 O ATOM 35 CB LEU A 3 -7.814 -9.999 -6.110 1.00 0.00 C ATOM 36 CG LEU A 3 -8.641 -8.703 -6.093 1.00 0.00 C ATOM 37 CD1 LEU A 3 -7.894 -7.560 -6.787 1.00 0.00 C ATOM 38 CD2 LEU A 3 -10.042 -8.883 -6.684 1.00 0.00 C ATOM 0 H LEU A 3 -9.268 -11.897 -7.048 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.496 -9.870 -8.224 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.279 -10.716 -5.434 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.822 -9.783 -5.712 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.777 -8.439 -5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.504 -6.657 -6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.951 -7.377 -6.273 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.695 -7.832 -7.824 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.578 -7.935 -6.645 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.960 -9.211 -7.720 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.586 -9.632 -6.108 1.00 0.00 H new ATOM 50 N VAL A 4 -5.477 -11.369 -8.328 1.00 0.00 N ATOM 51 CA VAL A 4 -4.226 -12.122 -8.361 1.00 0.00 C ATOM 52 C VAL A 4 -3.090 -11.144 -8.083 1.00 0.00 C ATOM 53 O VAL A 4 -3.199 -9.973 -8.437 1.00 0.00 O ATOM 54 CB VAL A 4 -4.077 -12.865 -9.702 1.00 0.00 C ATOM 55 CG1 VAL A 4 -3.900 -11.916 -10.892 1.00 0.00 C ATOM 56 CG2 VAL A 4 -2.905 -13.853 -9.664 1.00 0.00 C ATOM 0 H VAL A 4 -5.524 -10.630 -9.029 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.209 -12.898 -7.596 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.010 -13.410 -9.844 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.800 -12.497 -11.809 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.769 -11.263 -10.969 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.004 -11.312 -10.746 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.826 -14.361 -10.625 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.980 -13.313 -9.463 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.074 -14.588 -8.877 1.00 0.00 H new ATOM 66 N LYS A 5 -2.013 -11.600 -7.432 1.00 0.00 N ATOM 67 CA LYS A 5 -0.901 -10.735 -7.080 1.00 0.00 C ATOM 68 C LYS A 5 -0.225 -10.204 -8.347 1.00 0.00 C ATOM 69 O LYS A 5 -0.036 -10.950 -9.308 1.00 0.00 O ATOM 70 CB LYS A 5 0.076 -11.493 -6.175 1.00 0.00 C ATOM 71 CG LYS A 5 1.047 -10.515 -5.509 1.00 0.00 C ATOM 72 CD LYS A 5 1.968 -11.243 -4.529 1.00 0.00 C ATOM 73 CE LYS A 5 2.847 -10.213 -3.820 1.00 0.00 C ATOM 74 NZ LYS A 5 3.763 -10.854 -2.862 1.00 0.00 N ATOM 0 H LYS A 5 -1.896 -12.571 -7.141 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.265 -9.871 -6.523 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.475 -12.044 -5.414 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.631 -12.226 -6.760 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.644 -10.013 -6.271 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.487 -9.742 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.379 -11.801 -3.801 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.587 -11.966 -5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.423 -9.655 -4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.217 -9.494 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.345 -10.127 -2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.212 -11.366 -2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.380 -11.522 -3.366 1.00 0.00 H new ATOM 88 N CYS A 6 0.124 -8.913 -8.347 1.00 0.00 N ATOM 89 CA CYS A 6 0.765 -8.253 -9.480 1.00 0.00 C ATOM 90 C CYS A 6 2.106 -8.915 -9.804 1.00 0.00 C ATOM 91 O CYS A 6 2.830 -9.327 -8.898 1.00 0.00 O ATOM 92 CB CYS A 6 0.971 -6.766 -9.173 1.00 0.00 C ATOM 93 SG CYS A 6 -0.542 -5.863 -8.769 1.00 0.00 S ATOM 0 H CYS A 6 -0.034 -8.295 -7.551 1.00 0.00 H new ATOM 0 HA CYS A 6 0.115 -8.350 -10.350 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.667 -6.674 -8.339 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.442 -6.293 -10.035 1.00 0.00 H new ATOM 98 N ALA A 7 2.439 -9.004 -11.100 1.00 0.00 N ATOM 99 CA ALA A 7 3.726 -9.510 -11.565 1.00 0.00 C ATOM 100 C ALA A 7 4.855 -8.632 -11.023 1.00 0.00 C ATOM 101 O ALA A 7 4.627 -7.465 -10.729 1.00 0.00 O ATOM 102 CB ALA A 7 3.746 -9.535 -13.095 1.00 0.00 C ATOM 0 H ALA A 7 1.814 -8.723 -11.856 1.00 0.00 H new ATOM 0 HA ALA A 7 3.873 -10.526 -11.198 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.708 -9.913 -13.440 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.949 -10.184 -13.459 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.595 -8.526 -13.477 1.00 0.00 H new ATOM 108 N GLU A 8 6.065 -9.184 -10.889 1.00 0.00 N ATOM 109 CA GLU A 8 7.220 -8.522 -10.287 1.00 0.00 C ATOM 110 C GLU A 8 7.527 -7.117 -10.817 1.00 0.00 C ATOM 111 O GLU A 8 7.932 -6.252 -10.045 1.00 0.00 O ATOM 112 CB GLU A 8 8.455 -9.425 -10.348 1.00 0.00 C ATOM 113 CG GLU A 8 9.068 -9.613 -11.747 1.00 0.00 C ATOM 114 CD GLU A 8 8.092 -10.228 -12.748 1.00 0.00 C ATOM 115 OE1 GLU A 8 7.851 -11.449 -12.629 1.00 0.00 O ATOM 116 OE2 GLU A 8 7.594 -9.467 -13.606 1.00 0.00 O ATOM 0 H GLU A 8 6.271 -10.131 -11.206 1.00 0.00 H new ATOM 0 HA GLU A 8 6.938 -8.357 -9.247 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.218 -9.013 -9.688 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.187 -10.405 -9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.405 -8.647 -12.123 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.949 -10.250 -11.669 1.00 0.00 H new ATOM 123 N LYS A 9 7.343 -6.874 -12.118 1.00 0.00 N ATOM 124 CA LYS A 9 7.503 -5.541 -12.686 1.00 0.00 C ATOM 125 C LYS A 9 6.534 -4.565 -12.008 1.00 0.00 C ATOM 126 O LYS A 9 6.906 -3.444 -11.667 1.00 0.00 O ATOM 127 CB LYS A 9 7.237 -5.589 -14.195 1.00 0.00 C ATOM 128 CG LYS A 9 8.362 -6.310 -14.948 1.00 0.00 C ATOM 129 CD LYS A 9 7.967 -6.719 -16.374 1.00 0.00 C ATOM 130 CE LYS A 9 7.601 -5.539 -17.284 1.00 0.00 C ATOM 131 NZ LYS A 9 6.201 -5.107 -17.120 1.00 0.00 N ATOM 0 H LYS A 9 7.082 -7.589 -12.797 1.00 0.00 H new ATOM 0 HA LYS A 9 8.523 -5.196 -12.516 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.291 -6.097 -14.381 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.135 -4.574 -14.579 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.236 -5.660 -14.992 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.653 -7.199 -14.389 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.793 -7.269 -16.825 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.119 -7.402 -16.323 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.263 -4.700 -17.069 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.771 -5.821 -18.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.804 -4.858 -18.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.646 -5.881 -16.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.165 -4.277 -16.494 1.00 0.00 H new ATOM 145 N GLU A 10 5.292 -5.017 -11.814 1.00 0.00 N ATOM 146 CA GLU A 10 4.185 -4.238 -11.294 1.00 0.00 C ATOM 147 C GLU A 10 3.978 -4.390 -9.784 1.00 0.00 C ATOM 148 O GLU A 10 3.189 -3.627 -9.236 1.00 0.00 O ATOM 149 CB GLU A 10 2.907 -4.637 -12.040 1.00 0.00 C ATOM 150 CG GLU A 10 3.031 -4.510 -13.565 1.00 0.00 C ATOM 151 CD GLU A 10 3.416 -3.100 -14.000 1.00 0.00 C ATOM 152 OE1 GLU A 10 2.543 -2.210 -13.891 1.00 0.00 O ATOM 153 OE2 GLU A 10 4.578 -2.936 -14.433 1.00 0.00 O ATOM 0 H GLU A 10 5.028 -5.979 -12.027 1.00 0.00 H new ATOM 0 HA GLU A 10 4.426 -3.188 -11.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.653 -5.666 -11.787 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.083 -4.012 -11.696 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.779 -5.216 -13.926 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.083 -4.785 -14.028 1.00 0.00 H new ATOM 160 N LYS A 11 4.651 -5.318 -9.082 1.00 0.00 N ATOM 161 CA LYS A 11 4.504 -5.381 -7.627 1.00 0.00 C ATOM 162 C LYS A 11 5.058 -4.113 -6.964 1.00 0.00 C ATOM 163 O LYS A 11 4.697 -3.799 -5.832 1.00 0.00 O ATOM 164 CB LYS A 11 5.087 -6.677 -7.041 1.00 0.00 C ATOM 165 CG LYS A 11 6.608 -6.650 -6.863 1.00 0.00 C ATOM 166 CD LYS A 11 7.107 -7.997 -6.326 1.00 0.00 C ATOM 167 CE LYS A 11 8.636 -8.082 -6.373 1.00 0.00 C ATOM 168 NZ LYS A 11 9.272 -7.069 -5.514 1.00 0.00 N ATOM 0 H LYS A 11 5.281 -6.011 -9.486 1.00 0.00 H new ATOM 0 HA LYS A 11 3.439 -5.414 -7.398 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.621 -6.868 -6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.822 -7.510 -7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.088 -6.431 -7.817 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.886 -5.851 -6.175 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.764 -8.132 -5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.677 -8.808 -6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.954 -9.076 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.975 -7.950 -7.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.303 -7.205 -5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.045 -6.119 -5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.918 -7.167 -4.541 1.00 0.00 H new ATOM 182 N THR A 12 5.917 -3.380 -7.686 1.00 0.00 N ATOM 183 CA THR A 12 6.478 -2.110 -7.256 1.00 0.00 C ATOM 184 C THR A 12 5.453 -0.974 -7.321 1.00 0.00 C ATOM 185 O THR A 12 5.681 0.072 -6.717 1.00 0.00 O ATOM 186 CB THR A 12 7.690 -1.755 -8.121 1.00 0.00 C ATOM 187 OG1 THR A 12 7.315 -1.597 -9.476 1.00 0.00 O ATOM 188 CG2 THR A 12 8.806 -2.800 -8.011 1.00 0.00 C ATOM 0 H THR A 12 6.244 -3.669 -8.608 1.00 0.00 H new ATOM 0 HA THR A 12 6.782 -2.225 -6.215 1.00 0.00 H new ATOM 0 HB THR A 12 8.078 -0.809 -7.743 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.299 -2.473 -9.915 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.644 -2.505 -8.642 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.138 -2.870 -6.975 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.430 -3.770 -8.337 1.00 0.00 H new ATOM 196 N PHE A 13 4.338 -1.172 -8.044 1.00 0.00 N ATOM 197 CA PHE A 13 3.268 -0.198 -8.226 1.00 0.00 C ATOM 198 C PHE A 13 2.793 0.405 -6.900 1.00 0.00 C ATOM 199 O PHE A 13 2.325 1.540 -6.885 1.00 0.00 O ATOM 200 CB PHE A 13 2.102 -0.872 -8.960 1.00 0.00 C ATOM 201 CG PHE A 13 0.891 0.012 -9.165 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.947 1.080 -10.077 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.285 -0.223 -8.431 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.144 1.959 -10.194 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.373 0.657 -8.543 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.297 1.758 -9.414 1.00 0.00 C ATOM 0 H PHE A 13 4.158 -2.049 -8.532 1.00 0.00 H new ATOM 0 HA PHE A 13 3.658 0.629 -8.819 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.453 -1.216 -9.933 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.799 -1.756 -8.399 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.826 1.225 -10.687 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.351 -1.082 -7.780 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.097 2.789 -10.883 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.267 0.489 -7.961 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.124 2.449 -9.484 1.00 0.00 H new ATOM 216 N CYS A 14 2.924 -0.339 -5.796 1.00 0.00 N ATOM 217 CA CYS A 14 2.619 0.132 -4.455 1.00 0.00 C ATOM 218 C CYS A 14 3.806 -0.212 -3.567 1.00 0.00 C ATOM 219 O CYS A 14 4.160 -1.379 -3.415 1.00 0.00 O ATOM 220 CB CYS A 14 1.298 -0.467 -3.973 1.00 0.00 C ATOM 221 SG CYS A 14 -0.135 0.232 -4.837 1.00 0.00 S ATOM 0 H CYS A 14 3.252 -1.304 -5.818 1.00 0.00 H new ATOM 0 HA CYS A 14 2.475 1.212 -4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.317 -1.547 -4.121 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.193 -0.294 -2.902 1.00 0.00 H new ATOM 226 N VAL A 15 4.424 0.830 -3.003 1.00 0.00 N ATOM 227 CA VAL A 15 5.644 0.734 -2.221 1.00 0.00 C ATOM 228 C VAL A 15 5.345 0.511 -0.734 1.00 0.00 C ATOM 229 O VAL A 15 4.199 0.268 -0.356 1.00 0.00 O ATOM 230 CB VAL A 15 6.511 1.978 -2.498 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.831 2.113 -3.993 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.865 3.281 -2.019 1.00 0.00 C ATOM 0 H VAL A 15 4.075 1.785 -3.084 1.00 0.00 H new ATOM 0 HA VAL A 15 6.214 -0.144 -2.525 1.00 0.00 H new ATOM 0 HB VAL A 15 7.428 1.822 -1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.444 3.000 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.374 1.230 -4.330 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.903 2.205 -4.557 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.525 4.119 -2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.912 3.424 -2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.697 3.230 -0.943 1.00 0.00 H new ATOM 242 N ASN A 16 6.392 0.575 0.102 1.00 0.00 N ATOM 243 CA ASN A 16 6.342 0.346 1.543 1.00 0.00 C ATOM 244 C ASN A 16 5.655 -0.981 1.875 1.00 0.00 C ATOM 245 O ASN A 16 4.801 -1.051 2.757 1.00 0.00 O ATOM 246 CB ASN A 16 5.709 1.546 2.262 1.00 0.00 C ATOM 247 CG ASN A 16 6.538 2.817 2.082 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.711 2.851 2.444 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.936 3.872 1.531 1.00 0.00 N ATOM 0 H ASN A 16 7.332 0.797 -0.226 1.00 0.00 H new ATOM 0 HA ASN A 16 7.363 0.258 1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.703 1.711 1.877 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.611 1.323 3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.452 4.742 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.960 3.809 1.242 1.00 0.00 H new ATOM 256 N GLY A 17 6.039 -2.037 1.148 1.00 0.00 N ATOM 257 CA GLY A 17 5.489 -3.373 1.306 1.00 0.00 C ATOM 258 C GLY A 17 4.027 -3.473 0.867 1.00 0.00 C ATOM 259 O GLY A 17 3.338 -4.398 1.293 1.00 0.00 O ATOM 0 H GLY A 17 6.754 -1.978 0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.086 -4.077 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.570 -3.672 2.351 1.00 0.00 H new ATOM 263 N GLY A 18 3.540 -2.542 0.034 1.00 0.00 N ATOM 264 CA GLY A 18 2.158 -2.548 -0.409 1.00 0.00 C ATOM 265 C GLY A 18 1.886 -3.749 -1.311 1.00 0.00 C ATOM 266 O GLY A 18 2.481 -3.865 -2.381 1.00 0.00 O ATOM 0 H GLY A 18 4.096 -1.774 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.494 -2.578 0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.939 -1.626 -0.947 1.00 0.00 H new ATOM 270 N GLU A 19 0.991 -4.645 -0.873 1.00 0.00 N ATOM 271 CA GLU A 19 0.708 -5.893 -1.567 1.00 0.00 C ATOM 272 C GLU A 19 -0.235 -5.622 -2.738 1.00 0.00 C ATOM 273 O GLU A 19 -1.449 -5.569 -2.565 1.00 0.00 O ATOM 274 CB GLU A 19 0.135 -6.917 -0.578 1.00 0.00 C ATOM 275 CG GLU A 19 1.178 -7.287 0.483 1.00 0.00 C ATOM 276 CD GLU A 19 0.567 -8.121 1.602 1.00 0.00 C ATOM 277 OE1 GLU A 19 0.438 -9.347 1.398 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.241 -7.510 2.643 1.00 0.00 O ATOM 0 H GLU A 19 0.444 -4.517 -0.022 1.00 0.00 H new ATOM 0 HA GLU A 19 1.626 -6.316 -1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.752 -6.507 -0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.179 -7.812 -1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.991 -7.843 0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.611 -6.378 0.901 1.00 0.00 H new ATOM 285 N CYS A 20 0.343 -5.440 -3.928 1.00 0.00 N ATOM 286 CA CYS A 20 -0.365 -5.131 -5.161 1.00 0.00 C ATOM 287 C CYS A 20 -1.083 -6.364 -5.706 1.00 0.00 C ATOM 288 O CYS A 20 -0.484 -7.434 -5.807 1.00 0.00 O ATOM 289 CB CYS A 20 0.663 -4.621 -6.181 1.00 0.00 C ATOM 290 SG CYS A 20 0.105 -4.143 -7.847 1.00 0.00 S ATOM 0 H CYS A 20 1.352 -5.507 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.123 -4.372 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.159 -3.756 -5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.420 -5.397 -6.299 1.00 0.00 H new ATOM 295 N PHE A 21 -2.361 -6.196 -6.068 1.00 0.00 N ATOM 296 CA PHE A 21 -3.181 -7.204 -6.728 1.00 0.00 C ATOM 297 C PHE A 21 -3.823 -6.551 -7.949 1.00 0.00 C ATOM 298 O PHE A 21 -3.868 -5.324 -8.033 1.00 0.00 O ATOM 299 CB PHE A 21 -4.256 -7.772 -5.803 1.00 0.00 C ATOM 300 CG PHE A 21 -3.725 -8.468 -4.574 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.462 -7.724 -3.415 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.495 -9.854 -4.586 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.908 -8.352 -2.288 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.959 -10.488 -3.452 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.665 -9.735 -2.301 1.00 0.00 C ATOM 0 H PHE A 21 -2.864 -5.324 -5.901 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.550 -8.044 -7.018 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.912 -6.960 -5.489 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.867 -8.476 -6.368 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.686 -6.668 -3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.730 -10.433 -5.467 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.668 -7.771 -1.410 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.773 -11.552 -3.464 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.253 -10.220 -1.428 1.00 0.00 H new ATOM 315 N MET A 22 -4.309 -7.368 -8.890 1.00 0.00 N ATOM 316 CA MET A 22 -4.857 -6.910 -10.161 1.00 0.00 C ATOM 317 C MET A 22 -6.158 -7.650 -10.476 1.00 0.00 C ATOM 318 O MET A 22 -6.251 -8.863 -10.272 1.00 0.00 O ATOM 319 CB MET A 22 -3.803 -7.056 -11.272 1.00 0.00 C ATOM 320 CG MET A 22 -3.500 -8.514 -11.630 1.00 0.00 C ATOM 321 SD MET A 22 -1.917 -8.823 -12.458 1.00 0.00 S ATOM 322 CE MET A 22 -2.181 -7.942 -14.013 1.00 0.00 C ATOM 0 H MET A 22 -4.331 -8.382 -8.783 1.00 0.00 H new ATOM 0 HA MET A 22 -5.107 -5.851 -10.094 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.150 -6.535 -12.164 1.00 0.00 H new ATOM 0 HB3 MET A 22 -2.881 -6.567 -10.956 1.00 0.00 H new ATOM 0 HG2 MET A 22 -3.529 -9.105 -10.714 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.300 -8.882 -12.272 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.308 -8.065 -14.654 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.060 -8.346 -14.515 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.335 -6.882 -13.809 1.00 0.00 H new ATOM 332 N VAL A 23 -7.148 -6.892 -10.967 1.00 0.00 N ATOM 333 CA VAL A 23 -8.452 -7.370 -11.400 1.00 0.00 C ATOM 334 C VAL A 23 -8.370 -7.588 -12.912 1.00 0.00 C ATOM 335 O VAL A 23 -8.723 -6.704 -13.693 1.00 0.00 O ATOM 336 CB VAL A 23 -9.536 -6.341 -11.021 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.938 -6.818 -11.424 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.543 -6.054 -9.515 1.00 0.00 C ATOM 0 H VAL A 23 -7.049 -5.883 -11.075 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.723 -8.306 -10.912 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.288 -5.430 -11.567 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.674 -6.066 -11.140 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.974 -6.972 -12.502 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.163 -7.756 -10.916 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.320 -5.324 -9.287 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.741 -6.977 -8.970 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.573 -5.656 -9.216 1.00 0.00 H new ATOM 348 N LYS A 24 -7.892 -8.771 -13.313 1.00 0.00 N ATOM 349 CA LYS A 24 -7.653 -9.139 -14.708 1.00 0.00 C ATOM 350 C LYS A 24 -8.835 -9.920 -15.290 1.00 0.00 C ATOM 351 O LYS A 24 -8.664 -10.858 -16.068 1.00 0.00 O ATOM 352 CB LYS A 24 -6.303 -9.871 -14.830 1.00 0.00 C ATOM 353 CG LYS A 24 -6.045 -10.979 -13.795 1.00 0.00 C ATOM 354 CD LYS A 24 -7.037 -12.146 -13.858 1.00 0.00 C ATOM 355 CE LYS A 24 -6.618 -13.252 -12.888 1.00 0.00 C ATOM 356 NZ LYS A 24 -7.557 -14.384 -12.933 1.00 0.00 N ATOM 0 H LYS A 24 -7.655 -9.516 -12.658 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.581 -8.237 -15.316 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.237 -10.308 -15.826 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.504 -9.134 -14.752 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.037 -11.367 -13.939 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.079 -10.542 -12.797 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.038 -11.795 -13.609 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.081 -12.541 -14.873 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.615 -13.598 -13.138 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.574 -12.853 -11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.247 -15.119 -12.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.509 -14.056 -12.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.580 -14.778 -13.895 1.00 0.00 H new ATOM 370 N ASP A 25 -10.046 -9.517 -14.902 1.00 0.00 N ATOM 371 CA ASP A 25 -11.291 -10.178 -15.261 1.00 0.00 C ATOM 372 C ASP A 25 -11.797 -9.676 -16.613 1.00 0.00 C ATOM 373 O ASP A 25 -11.280 -8.700 -17.154 1.00 0.00 O ATOM 374 CB ASP A 25 -12.326 -9.931 -14.157 1.00 0.00 C ATOM 375 CG ASP A 25 -11.891 -10.577 -12.845 1.00 0.00 C ATOM 376 OD1 ASP A 25 -11.026 -9.981 -12.169 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.430 -11.662 -12.536 1.00 0.00 O ATOM 0 H ASP A 25 -10.186 -8.697 -14.312 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.120 -11.251 -15.354 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.459 -8.859 -14.012 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -13.292 -10.334 -14.462 1.00 0.00 H new ATOM 382 N LEU A 26 -12.827 -10.345 -17.147 1.00 0.00 N ATOM 383 CA LEU A 26 -13.499 -9.964 -18.382 1.00 0.00 C ATOM 384 C LEU A 26 -14.442 -8.797 -18.071 1.00 0.00 C ATOM 385 O LEU A 26 -15.664 -8.927 -18.130 1.00 0.00 O ATOM 386 CB LEU A 26 -14.253 -11.169 -18.974 1.00 0.00 C ATOM 387 CG LEU A 26 -13.386 -12.324 -19.515 1.00 0.00 C ATOM 388 CD1 LEU A 26 -12.425 -11.867 -20.619 1.00 0.00 C ATOM 389 CD2 LEU A 26 -12.615 -13.085 -18.428 1.00 0.00 C ATOM 0 H LEU A 26 -13.220 -11.183 -16.718 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.775 -9.646 -19.132 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.914 -11.569 -18.205 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.888 -10.810 -19.784 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.104 -13.022 -19.945 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.838 -12.718 -20.965 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.996 -11.457 -21.452 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.757 -11.101 -20.226 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.029 -13.881 -18.887 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.948 -12.398 -17.907 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.319 -13.517 -17.717 1.00 0.00 H new ATOM 401 N SER A 27 -13.845 -7.655 -17.716 1.00 0.00 N ATOM 402 CA SER A 27 -14.523 -6.446 -17.276 1.00 0.00 C ATOM 403 C SER A 27 -13.687 -5.226 -17.661 1.00 0.00 C ATOM 404 O SER A 27 -14.218 -4.253 -18.191 1.00 0.00 O ATOM 405 CB SER A 27 -14.748 -6.496 -15.758 1.00 0.00 C ATOM 406 OG SER A 27 -15.448 -7.667 -15.392 1.00 0.00 O ATOM 0 H SER A 27 -12.830 -7.550 -17.730 1.00 0.00 H new ATOM 0 HA SER A 27 -15.495 -6.372 -17.763 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.788 -6.465 -15.243 1.00 0.00 H new ATOM 0 HB3 SER A 27 -15.309 -5.617 -15.440 1.00 0.00 H new ATOM 0 HG SER A 27 -15.579 -7.680 -14.421 1.00 0.00 H new ATOM 412 N ASN A 28 -12.378 -5.287 -17.385 1.00 0.00 N ATOM 413 CA ASN A 28 -11.419 -4.227 -17.659 1.00 0.00 C ATOM 414 C ASN A 28 -10.050 -4.858 -17.963 1.00 0.00 C ATOM 415 O ASN A 28 -9.894 -6.064 -17.776 1.00 0.00 O ATOM 416 CB ASN A 28 -11.352 -3.311 -16.430 1.00 0.00 C ATOM 417 CG ASN A 28 -10.431 -3.899 -15.365 1.00 0.00 C ATOM 418 OD1 ASN A 28 -9.310 -3.426 -15.206 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.886 -4.932 -14.655 1.00 0.00 N ATOM 0 H ASN A 28 -11.951 -6.105 -16.951 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.719 -3.635 -18.524 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.992 -2.325 -16.725 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.352 -3.175 -16.018 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.294 -5.363 -13.944 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.826 -5.291 -14.822 1.00 0.00 H new ATOM 426 N PRO A 29 -9.051 -4.073 -18.407 1.00 0.00 N ATOM 427 CA PRO A 29 -7.697 -4.553 -18.649 1.00 0.00 C ATOM 428 C PRO A 29 -7.062 -5.207 -17.411 1.00 0.00 C ATOM 429 O PRO A 29 -6.960 -6.430 -17.367 1.00 0.00 O ATOM 430 CB PRO A 29 -6.907 -3.348 -19.183 1.00 0.00 C ATOM 431 CG PRO A 29 -7.998 -2.467 -19.788 1.00 0.00 C ATOM 432 CD PRO A 29 -9.172 -2.691 -18.838 1.00 0.00 C ATOM 0 HA PRO A 29 -7.694 -5.361 -19.381 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.367 -2.834 -18.388 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.169 -3.646 -19.928 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.700 -1.419 -19.824 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.240 -2.764 -20.808 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -9.129 -2.008 -17.990 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.124 -2.516 -19.339 1.00 0.00 H new ATOM 440 N SER A 30 -6.632 -4.406 -16.423 1.00 0.00 N ATOM 441 CA SER A 30 -5.920 -4.846 -15.223 1.00 0.00 C ATOM 442 C SER A 30 -5.814 -3.675 -14.238 1.00 0.00 C ATOM 443 O SER A 30 -4.721 -3.173 -13.975 1.00 0.00 O ATOM 444 CB SER A 30 -4.518 -5.378 -15.575 1.00 0.00 C ATOM 445 OG SER A 30 -4.559 -6.687 -16.101 1.00 0.00 O ATOM 0 H SER A 30 -6.779 -3.397 -16.443 1.00 0.00 H new ATOM 0 HA SER A 30 -6.478 -5.661 -14.762 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.050 -4.712 -16.300 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.893 -5.367 -14.682 1.00 0.00 H new ATOM 0 HG SER A 30 -5.419 -6.834 -16.547 1.00 0.00 H new ATOM 451 N ARG A 31 -6.951 -3.242 -13.684 1.00 0.00 N ATOM 452 CA ARG A 31 -6.992 -2.213 -12.653 1.00 0.00 C ATOM 453 C ARG A 31 -6.445 -2.798 -11.353 1.00 0.00 C ATOM 454 O ARG A 31 -6.761 -3.934 -10.999 1.00 0.00 O ATOM 455 CB ARG A 31 -8.404 -1.625 -12.503 1.00 0.00 C ATOM 456 CG ARG A 31 -9.453 -2.652 -12.054 1.00 0.00 C ATOM 457 CD ARG A 31 -10.879 -2.091 -12.075 1.00 0.00 C ATOM 458 NE ARG A 31 -11.252 -1.577 -13.398 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.427 -0.997 -13.688 1.00 0.00 C ATOM 460 NH1 ARG A 31 -13.385 -0.883 -12.757 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.646 -0.524 -14.922 1.00 0.00 N ATOM 0 H ARG A 31 -7.870 -3.600 -13.943 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.359 -1.373 -12.940 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.374 -0.809 -11.781 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.713 -1.196 -13.456 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.401 -3.525 -12.704 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.215 -2.991 -11.046 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.579 -2.872 -11.780 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.964 -1.292 -11.339 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.570 -1.667 -14.151 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.225 -1.239 -11.815 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.273 -0.440 -12.991 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.922 -0.606 -15.635 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.537 -0.082 -15.148 1.00 0.00 H new ATOM 475 N TYR A 32 -5.608 -2.020 -10.661 1.00 0.00 N ATOM 476 CA TYR A 32 -4.908 -2.462 -9.468 1.00 0.00 C ATOM 477 C TYR A 32 -5.680 -2.167 -8.184 1.00 0.00 C ATOM 478 O TYR A 32 -6.445 -1.208 -8.106 1.00 0.00 O ATOM 479 CB TYR A 32 -3.510 -1.842 -9.442 1.00 0.00 C ATOM 480 CG TYR A 32 -2.631 -2.236 -10.617 1.00 0.00 C ATOM 481 CD1 TYR A 32 -2.392 -3.595 -10.894 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.050 -1.249 -11.436 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.549 -3.965 -11.953 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.192 -1.618 -12.486 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.946 -2.977 -12.748 1.00 0.00 C ATOM 486 OH TYR A 32 -0.123 -3.342 -13.772 1.00 0.00 O ATOM 0 H TYR A 32 -5.400 -1.056 -10.922 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.819 -3.548 -9.512 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.607 -0.756 -9.423 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.013 -2.134 -8.517 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.860 -4.357 -10.288 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.264 -0.206 -11.257 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.364 -5.009 -12.157 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.722 -0.858 -13.092 1.00 0.00 H new ATOM 0 HH TYR A 32 0.737 -2.882 -13.680 1.00 0.00 H new ATOM 496 N LEU A 33 -5.447 -3.020 -7.181 1.00 0.00 N ATOM 497 CA LEU A 33 -5.985 -2.930 -5.833 1.00 0.00 C ATOM 498 C LEU A 33 -4.848 -3.339 -4.901 1.00 0.00 C ATOM 499 O LEU A 33 -4.437 -4.498 -4.908 1.00 0.00 O ATOM 500 CB LEU A 33 -7.209 -3.853 -5.714 1.00 0.00 C ATOM 501 CG LEU A 33 -8.039 -3.661 -4.431 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.348 -4.449 -4.564 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.320 -4.131 -3.158 1.00 0.00 C ATOM 0 H LEU A 33 -4.844 -3.834 -7.302 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.329 -1.928 -5.576 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.855 -3.689 -6.576 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.872 -4.888 -5.760 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.213 -2.590 -4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.944 -4.320 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.908 -4.081 -5.424 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.124 -5.507 -4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.964 -3.965 -2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.090 -5.193 -3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.395 -3.568 -3.034 1.00 0.00 H new ATOM 515 N CYS A 34 -4.326 -2.387 -4.120 1.00 0.00 N ATOM 516 CA CYS A 34 -3.173 -2.604 -3.261 1.00 0.00 C ATOM 517 C CYS A 34 -3.586 -2.726 -1.800 1.00 0.00 C ATOM 518 O CYS A 34 -4.109 -1.774 -1.221 1.00 0.00 O ATOM 519 CB CYS A 34 -2.174 -1.460 -3.423 1.00 0.00 C ATOM 520 SG CYS A 34 -1.410 -1.351 -5.053 1.00 0.00 S ATOM 0 H CYS A 34 -4.700 -1.439 -4.071 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.704 -3.541 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.682 -0.519 -3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.389 -1.573 -2.676 1.00 0.00 H new ATOM 525 N LYS A 35 -3.336 -3.897 -1.207 1.00 0.00 N ATOM 526 CA LYS A 35 -3.554 -4.138 0.208 1.00 0.00 C ATOM 527 C LYS A 35 -2.316 -3.594 0.921 1.00 0.00 C ATOM 528 O LYS A 35 -1.369 -4.328 1.203 1.00 0.00 O ATOM 529 CB LYS A 35 -3.782 -5.631 0.470 1.00 0.00 C ATOM 530 CG LYS A 35 -5.043 -6.134 -0.245 1.00 0.00 C ATOM 531 CD LYS A 35 -5.384 -7.559 0.198 1.00 0.00 C ATOM 532 CE LYS A 35 -6.609 -8.081 -0.553 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.919 -9.466 -0.161 1.00 0.00 N ATOM 0 H LYS A 35 -2.973 -4.708 -1.708 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.449 -3.639 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.916 -6.199 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.875 -5.805 1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.880 -5.470 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.889 -6.110 -1.324 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.533 -8.215 0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.575 -7.575 1.271 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.466 -7.441 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.428 -8.035 -1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.754 -9.796 -0.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.108 -10.079 -0.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.114 -9.502 0.860 1.00 0.00 H new ATOM 547 N CYS A 36 -2.318 -2.280 1.172 1.00 0.00 N ATOM 548 CA CYS A 36 -1.176 -1.588 1.743 1.00 0.00 C ATOM 549 C CYS A 36 -1.072 -1.819 3.243 1.00 0.00 C ATOM 550 O CYS A 36 -2.060 -2.125 3.907 1.00 0.00 O ATOM 551 CB CYS A 36 -1.190 -0.104 1.373 1.00 0.00 C ATOM 552 SG CYS A 36 -1.013 0.153 -0.411 1.00 0.00 S ATOM 0 H CYS A 36 -3.116 -1.674 0.982 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.272 -2.013 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.123 0.345 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.381 0.407 1.895 1.00 0.00 H new ATOM 557 N GLN A 37 0.150 -1.681 3.766 1.00 0.00 N ATOM 558 CA GLN A 37 0.446 -1.933 5.165 1.00 0.00 C ATOM 559 C GLN A 37 -0.215 -0.851 6.028 1.00 0.00 C ATOM 560 O GLN A 37 -0.401 0.271 5.554 1.00 0.00 O ATOM 561 CB GLN A 37 1.971 -1.989 5.357 1.00 0.00 C ATOM 562 CG GLN A 37 2.635 -3.066 4.483 1.00 0.00 C ATOM 563 CD GLN A 37 2.003 -4.447 4.666 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.771 -4.884 5.790 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.714 -5.134 3.559 1.00 0.00 N ATOM 0 H GLN A 37 0.961 -1.389 3.221 1.00 0.00 H new ATOM 0 HA GLN A 37 0.039 -2.894 5.480 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.400 -1.016 5.118 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.195 -2.187 6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.562 -2.774 3.435 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.696 -3.122 4.726 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.922 -4.736 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.285 -6.057 3.629 1.00 0.00 H new ATOM 574 N PRO A 38 -0.593 -1.169 7.278 1.00 0.00 N ATOM 575 CA PRO A 38 -1.314 -0.253 8.144 1.00 0.00 C ATOM 576 C PRO A 38 -0.451 0.965 8.464 1.00 0.00 C ATOM 577 O PRO A 38 0.544 0.857 9.179 1.00 0.00 O ATOM 578 CB PRO A 38 -1.682 -1.056 9.394 1.00 0.00 C ATOM 579 CG PRO A 38 -0.648 -2.180 9.424 1.00 0.00 C ATOM 580 CD PRO A 38 -0.395 -2.446 7.941 1.00 0.00 C ATOM 0 HA PRO A 38 -2.215 0.139 7.672 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.631 -0.442 10.293 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.697 -1.448 9.333 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.262 -1.878 9.942 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.027 -3.065 9.935 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.615 -2.821 7.776 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.082 -3.199 7.555 1.00 0.00 H new ATOM 588 N GLY A 39 -0.849 2.117 7.917 1.00 0.00 N ATOM 589 CA GLY A 39 -0.192 3.395 8.114 1.00 0.00 C ATOM 590 C GLY A 39 0.489 3.887 6.845 1.00 0.00 C ATOM 591 O GLY A 39 1.603 4.400 6.922 1.00 0.00 O ATOM 0 H GLY A 39 -1.664 2.179 7.307 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.925 4.133 8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.547 3.304 8.910 1.00 0.00 H new ATOM 595 N PHE A 40 -0.173 3.749 5.687 1.00 0.00 N ATOM 596 CA PHE A 40 0.309 4.276 4.418 1.00 0.00 C ATOM 597 C PHE A 40 -0.857 4.786 3.582 1.00 0.00 C ATOM 598 O PHE A 40 -1.942 4.206 3.600 1.00 0.00 O ATOM 599 CB PHE A 40 1.136 3.242 3.648 1.00 0.00 C ATOM 600 CG PHE A 40 2.512 3.055 4.246 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.549 3.930 3.878 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.750 2.046 5.195 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.774 3.892 4.564 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.983 1.994 5.868 1.00 0.00 C ATOM 605 CZ PHE A 40 4.987 2.931 5.568 1.00 0.00 C ATOM 0 H PHE A 40 -1.066 3.262 5.613 1.00 0.00 H new ATOM 0 HA PHE A 40 0.973 5.113 4.633 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.610 2.287 3.645 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.232 3.557 2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.404 4.630 3.069 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.987 1.312 5.407 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.552 4.601 4.320 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.159 1.234 6.615 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.922 2.913 6.109 1.00 0.00 H new ATOM 615 N THR A 41 -0.612 5.879 2.853 1.00 0.00 N ATOM 616 CA THR A 41 -1.568 6.506 1.955 1.00 0.00 C ATOM 617 C THR A 41 -0.817 7.168 0.797 1.00 0.00 C ATOM 618 O THR A 41 0.413 7.145 0.745 1.00 0.00 O ATOM 619 CB THR A 41 -2.470 7.477 2.737 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.544 7.905 1.923 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.712 8.702 3.258 1.00 0.00 C ATOM 0 H THR A 41 0.286 6.361 2.877 1.00 0.00 H new ATOM 0 HA THR A 41 -2.232 5.759 1.519 1.00 0.00 H new ATOM 0 HB THR A 41 -2.844 6.929 3.602 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.113 8.521 2.430 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.399 9.351 3.801 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.913 8.379 3.926 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.284 9.249 2.418 1.00 0.00 H new ATOM 629 N GLY A 42 -1.574 7.753 -0.135 1.00 0.00 N ATOM 630 CA GLY A 42 -1.064 8.335 -1.364 1.00 0.00 C ATOM 631 C GLY A 42 -1.300 7.363 -2.518 1.00 0.00 C ATOM 632 O GLY A 42 -1.663 6.207 -2.296 1.00 0.00 O ATOM 0 H GLY A 42 -2.587 7.833 -0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.562 9.284 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.000 8.548 -1.265 1.00 0.00 H new ATOM 636 N ALA A 43 -1.092 7.840 -3.752 1.00 0.00 N ATOM 637 CA ALA A 43 -1.366 7.102 -4.981 1.00 0.00 C ATOM 638 C ALA A 43 -0.766 5.693 -4.978 1.00 0.00 C ATOM 639 O ALA A 43 -1.414 4.755 -5.437 1.00 0.00 O ATOM 640 CB ALA A 43 -0.842 7.903 -6.176 1.00 0.00 C ATOM 0 H ALA A 43 -0.719 8.774 -3.922 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.446 6.975 -5.055 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.044 7.356 -7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.341 8.871 -6.212 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.233 8.052 -6.071 1.00 0.00 H new ATOM 646 N ARG A 44 0.464 5.555 -4.467 1.00 0.00 N ATOM 647 CA ARG A 44 1.203 4.300 -4.436 1.00 0.00 C ATOM 648 C ARG A 44 1.597 3.923 -3.000 1.00 0.00 C ATOM 649 O ARG A 44 2.588 3.221 -2.810 1.00 0.00 O ATOM 650 CB ARG A 44 2.426 4.432 -5.359 1.00 0.00 C ATOM 651 CG ARG A 44 2.022 4.708 -6.816 1.00 0.00 C ATOM 652 CD ARG A 44 3.250 4.880 -7.715 1.00 0.00 C ATOM 653 NE ARG A 44 4.100 3.683 -7.722 1.00 0.00 N ATOM 654 CZ ARG A 44 5.230 3.561 -8.437 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.651 4.558 -9.229 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.948 2.435 -8.360 1.00 0.00 N ATOM 0 H ARG A 44 0.979 6.334 -4.056 1.00 0.00 H new ATOM 0 HA ARG A 44 0.573 3.488 -4.799 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.065 5.239 -5.001 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.015 3.516 -5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.410 3.886 -7.187 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.408 5.608 -6.860 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.926 5.100 -8.732 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.832 5.736 -7.373 1.00 0.00 H new ATOM 0 HE ARG A 44 3.813 2.892 -7.146 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.111 5.421 -9.293 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.511 4.453 -9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.637 1.672 -7.759 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.807 2.340 -8.902 1.00 0.00 H new ATOM 670 N CYS A 45 0.832 4.374 -1.991 1.00 0.00 N ATOM 671 CA CYS A 45 1.080 4.083 -0.576 1.00 0.00 C ATOM 672 C CYS A 45 2.491 4.518 -0.165 1.00 0.00 C ATOM 673 O CYS A 45 3.230 3.760 0.459 1.00 0.00 O ATOM 674 CB CYS A 45 0.777 2.610 -0.280 1.00 0.00 C ATOM 675 SG CYS A 45 -0.950 2.182 -0.627 1.00 0.00 S ATOM 0 H CYS A 45 0.011 4.960 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 45 0.401 4.670 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.433 1.979 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.999 2.398 0.766 1.00 0.00 H new ATOM 680 N THR A 46 2.849 5.753 -0.534 1.00 0.00 N ATOM 681 CA THR A 46 4.163 6.351 -0.352 1.00 0.00 C ATOM 682 C THR A 46 4.265 7.097 0.979 1.00 0.00 C ATOM 683 O THR A 46 5.314 7.059 1.620 1.00 0.00 O ATOM 684 CB THR A 46 4.429 7.328 -1.510 1.00 0.00 C ATOM 685 OG1 THR A 46 3.359 8.243 -1.635 1.00 0.00 O ATOM 686 CG2 THR A 46 4.596 6.594 -2.840 1.00 0.00 C ATOM 0 H THR A 46 2.193 6.388 -0.989 1.00 0.00 H new ATOM 0 HA THR A 46 4.906 5.554 -0.344 1.00 0.00 H new ATOM 0 HB THR A 46 5.354 7.856 -1.278 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.566 9.059 -1.133 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.782 7.317 -3.634 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.438 5.905 -2.772 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.687 6.036 -3.064 1.00 0.00 H new ATOM 694 N GLU A 47 3.182 7.768 1.392 1.00 0.00 N ATOM 695 CA GLU A 47 3.172 8.620 2.569 1.00 0.00 C ATOM 696 C GLU A 47 2.807 7.820 3.816 1.00 0.00 C ATOM 697 O GLU A 47 1.679 7.350 3.937 1.00 0.00 O ATOM 698 CB GLU A 47 2.177 9.777 2.374 1.00 0.00 C ATOM 699 CG GLU A 47 2.352 10.532 1.050 1.00 0.00 C ATOM 700 CD GLU A 47 3.792 10.979 0.823 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.213 11.923 1.526 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.448 10.365 -0.047 1.00 0.00 O ATOM 0 H GLU A 47 2.285 7.729 0.909 1.00 0.00 H new ATOM 0 HA GLU A 47 4.173 9.028 2.705 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.162 9.383 2.424 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.287 10.481 3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.039 9.892 0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.698 11.404 1.043 1.00 0.00 H new ATOM 709 N ASN A 48 3.764 7.685 4.742 1.00 0.00 N ATOM 710 CA ASN A 48 3.550 7.047 6.031 1.00 0.00 C ATOM 711 C ASN A 48 2.633 7.919 6.892 1.00 0.00 C ATOM 712 O ASN A 48 2.817 9.134 6.950 1.00 0.00 O ATOM 713 CB ASN A 48 4.897 6.821 6.728 1.00 0.00 C ATOM 714 CG ASN A 48 4.746 6.194 8.114 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.246 6.736 9.097 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.059 5.054 8.208 1.00 0.00 N ATOM 0 H ASN A 48 4.717 8.022 4.608 1.00 0.00 H new ATOM 0 HA ASN A 48 3.071 6.079 5.884 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.519 6.176 6.108 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.418 7.774 6.820 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.936 4.606 9.116 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.657 4.631 7.372 1.00 0.00 H new ATOM 723 N VAL A 49 1.650 7.296 7.552 1.00 0.00 N ATOM 724 CA VAL A 49 0.651 7.960 8.381 1.00 0.00 C ATOM 725 C VAL A 49 0.291 7.065 9.574 1.00 0.00 C ATOM 726 O VAL A 49 0.504 5.858 9.504 1.00 0.00 O ATOM 727 CB VAL A 49 -0.608 8.278 7.548 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.381 9.487 6.633 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.101 7.086 6.717 1.00 0.00 C ATOM 0 H VAL A 49 1.529 6.284 7.519 1.00 0.00 H new ATOM 0 HA VAL A 49 1.063 8.898 8.754 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.387 8.514 8.273 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.287 9.685 6.060 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.136 10.360 7.238 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.442 9.277 5.950 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.989 7.376 6.155 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.318 6.777 6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.347 6.257 7.380 1.00 0.00 H new