USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 349 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 6 CYS SG : rot -47:sc= 0.212! USER MOD Set 1.2: A 14 CYS SG : rot 127:sc= -1.56! USER MOD Set 1.3: A 16 CYS SG : rot -30:sc= -5.79! USER MOD Set 1.4: A 22 CYS SG : rot 158:sc= -1.9! USER MOD Set 1.5: A 26 ASN : amide:sc= 0.69 K(o=-16,f=-20) USER MOD Set 1.6: A 28 CYS SG : rot -173:sc= -2.62! USER MOD Set 1.7: A 37 ASN : amide:sc= -1.93 K(o=-16,f=-21!) USER MOD Set 1.8: A 39 CYS SG : rot -145:sc= -2.78! USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= -0.0752 USER MOD Set 2.2: A 47 LYS NZ :NH3+ -155:sc= 0.332 (180deg=0.0396) USER MOD Single : A 1 VAL N :NH3+ 173:sc= -0.388 (180deg=-0.551) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -170:sc= -0.137 USER MOD Single : A 9 SER OG : rot 180:sc= 0.271 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.36 F(o=-2.3,f=-1.4) USER MOD Single : A 12 ASN : amide:sc= 0.612 K(o=0.61,f=-7.7!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.975 K(o=0.97,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.102) USER MOD Single : A 35 SER OG : rot -42:sc= 0.356 USER MOD Single : A 36 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00616) USER MOD Single : A 38 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.25) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00937 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.812 15.263 6.498 1.00 0.00 N ATOM 2 CA VAL A 1 -5.150 13.848 6.769 1.00 0.00 C ATOM 3 C VAL A 1 -6.359 13.408 5.949 1.00 0.00 C ATOM 4 O VAL A 1 -7.145 12.566 6.383 1.00 0.00 O ATOM 5 CB VAL A 1 -5.437 13.606 8.269 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.174 13.796 9.094 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.545 14.525 8.769 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.065 15.573 7.152 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.477 15.358 5.518 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.657 15.854 6.634 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.282 13.256 6.480 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.774 12.576 8.385 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.397 13.621 10.146 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.413 13.090 8.762 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.805 14.814 8.965 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.727 14.334 9.827 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.244 15.564 8.634 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.458 14.335 8.204 1.00 0.00 H new ATOM 19 N VAL A 2 -6.503 13.971 4.759 1.00 0.00 N ATOM 20 CA VAL A 2 -7.610 13.619 3.887 1.00 0.00 C ATOM 21 C VAL A 2 -7.218 12.450 2.993 1.00 0.00 C ATOM 22 O VAL A 2 -6.558 12.627 1.966 1.00 0.00 O ATOM 23 CB VAL A 2 -8.058 14.814 3.017 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.258 14.439 2.159 1.00 0.00 C ATOM 25 CG2 VAL A 2 -8.382 16.020 3.887 1.00 0.00 C ATOM 0 H VAL A 2 -5.868 14.672 4.377 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.450 13.333 4.520 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.233 15.078 2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.556 15.296 1.555 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.992 13.609 1.505 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.087 14.143 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.695 16.851 3.255 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.186 15.765 4.577 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.496 16.309 4.453 1.00 0.00 H new ATOM 35 N TYR A 3 -7.606 11.254 3.406 1.00 0.00 N ATOM 36 CA TYR A 3 -7.313 10.051 2.645 1.00 0.00 C ATOM 37 C TYR A 3 -8.434 9.776 1.652 1.00 0.00 C ATOM 38 O TYR A 3 -9.548 10.278 1.801 1.00 0.00 O ATOM 39 CB TYR A 3 -7.115 8.850 3.581 1.00 0.00 C ATOM 40 CG TYR A 3 -5.882 8.951 4.458 1.00 0.00 C ATOM 41 CD1 TYR A 3 -5.840 9.824 5.539 1.00 0.00 C ATOM 42 CD2 TYR A 3 -4.755 8.179 4.198 1.00 0.00 C ATOM 43 CE1 TYR A 3 -4.714 9.926 6.334 1.00 0.00 C ATOM 44 CE2 TYR A 3 -3.624 8.277 4.986 1.00 0.00 C ATOM 45 CZ TYR A 3 -3.609 9.151 6.052 1.00 0.00 C ATOM 46 OH TYR A 3 -2.483 9.250 6.838 1.00 0.00 O ATOM 0 H TYR A 3 -8.127 11.091 4.268 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.386 10.206 2.094 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.994 8.749 4.217 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.049 7.942 2.982 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.703 10.434 5.762 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.764 7.491 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.700 10.608 7.171 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.756 7.672 4.768 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.796 8.636 6.504 1.00 0.00 H new ATOM 56 N THR A 4 -8.131 8.978 0.646 1.00 0.00 N ATOM 57 CA THR A 4 -9.057 8.712 -0.437 1.00 0.00 C ATOM 58 C THR A 4 -9.037 7.233 -0.796 1.00 0.00 C ATOM 59 O THR A 4 -8.307 6.460 -0.177 1.00 0.00 O ATOM 60 CB THR A 4 -8.699 9.559 -1.673 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.287 9.837 -1.677 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.479 10.865 -1.683 1.00 0.00 C ATOM 0 H THR A 4 -7.236 8.496 0.557 1.00 0.00 H new ATOM 0 HA THR A 4 -10.060 8.982 -0.107 1.00 0.00 H new ATOM 0 HB THR A 4 -8.965 8.994 -2.566 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.062 10.374 -2.465 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.208 11.444 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.547 10.651 -1.704 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.241 11.438 -0.786 1.00 0.00 H new ATOM 70 N ASP A 5 -9.806 6.843 -1.800 1.00 0.00 N ATOM 71 CA ASP A 5 -9.889 5.440 -2.186 1.00 0.00 C ATOM 72 C ASP A 5 -8.784 5.111 -3.175 1.00 0.00 C ATOM 73 O ASP A 5 -8.279 5.995 -3.872 1.00 0.00 O ATOM 74 CB ASP A 5 -11.247 5.118 -2.821 1.00 0.00 C ATOM 75 CG ASP A 5 -12.415 5.232 -1.861 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.979 6.341 -1.735 1.00 0.00 O ATOM 77 OD2 ASP A 5 -12.798 4.210 -1.254 1.00 0.00 O ATOM 0 H ASP A 5 -10.380 7.473 -2.361 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.775 4.837 -1.285 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.413 5.791 -3.662 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.218 4.106 -3.224 1.00 0.00 H new ATOM 82 N CYS A 6 -8.414 3.838 -3.229 1.00 0.00 N ATOM 83 CA CYS A 6 -7.280 3.394 -4.027 1.00 0.00 C ATOM 84 C CYS A 6 -7.487 3.689 -5.510 1.00 0.00 C ATOM 85 O CYS A 6 -8.553 3.438 -6.070 1.00 0.00 O ATOM 86 CB CYS A 6 -7.043 1.902 -3.818 1.00 0.00 C ATOM 87 SG CYS A 6 -7.271 1.362 -2.112 1.00 0.00 S ATOM 0 H CYS A 6 -8.888 3.089 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.402 3.949 -3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.722 1.342 -4.461 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.029 1.656 -4.135 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.642 2.172 -1.313 1.00 0.00 H new ATOM 93 N THR A 7 -6.451 4.226 -6.131 1.00 0.00 N ATOM 94 CA THR A 7 -6.500 4.593 -7.537 1.00 0.00 C ATOM 95 C THR A 7 -5.826 3.527 -8.397 1.00 0.00 C ATOM 96 O THR A 7 -6.044 3.447 -9.607 1.00 0.00 O ATOM 97 CB THR A 7 -5.795 5.943 -7.748 1.00 0.00 C ATOM 98 OG1 THR A 7 -6.183 6.848 -6.705 1.00 0.00 O ATOM 99 CG2 THR A 7 -6.141 6.546 -9.103 1.00 0.00 C ATOM 0 H THR A 7 -5.557 4.419 -5.679 1.00 0.00 H new ATOM 0 HA THR A 7 -7.545 4.674 -7.835 1.00 0.00 H new ATOM 0 HB THR A 7 -4.718 5.775 -7.719 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.865 7.750 -6.919 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.626 7.500 -9.219 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.828 5.865 -9.895 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.217 6.705 -9.166 1.00 0.00 H new ATOM 107 N GLU A 8 -5.017 2.698 -7.755 1.00 0.00 N ATOM 108 CA GLU A 8 -4.263 1.665 -8.443 1.00 0.00 C ATOM 109 C GLU A 8 -4.134 0.427 -7.571 1.00 0.00 C ATOM 110 O GLU A 8 -4.249 0.500 -6.343 1.00 0.00 O ATOM 111 CB GLU A 8 -2.874 2.186 -8.809 1.00 0.00 C ATOM 112 CG GLU A 8 -2.693 2.495 -10.286 1.00 0.00 C ATOM 113 CD GLU A 8 -2.953 1.296 -11.174 1.00 0.00 C ATOM 114 OE1 GLU A 8 -2.463 0.194 -10.855 1.00 0.00 O ATOM 115 OE2 GLU A 8 -3.624 1.451 -12.213 1.00 0.00 O ATOM 0 H GLU A 8 -4.866 2.723 -6.747 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.798 1.397 -9.354 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.674 3.090 -8.233 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.131 1.447 -8.510 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.368 3.303 -10.568 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.678 2.853 -10.456 1.00 0.00 H new ATOM 122 N SER A 9 -3.890 -0.699 -8.214 1.00 0.00 N ATOM 123 CA SER A 9 -3.732 -1.964 -7.521 1.00 0.00 C ATOM 124 C SER A 9 -2.269 -2.160 -7.149 1.00 0.00 C ATOM 125 O SER A 9 -1.399 -2.197 -8.017 1.00 0.00 O ATOM 126 CB SER A 9 -4.228 -3.105 -8.409 1.00 0.00 C ATOM 127 OG SER A 9 -5.574 -2.882 -8.800 1.00 0.00 O ATOM 0 H SER A 9 -3.796 -0.763 -9.228 1.00 0.00 H new ATOM 0 HA SER A 9 -4.325 -1.960 -6.606 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.595 -3.187 -9.293 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.151 -4.051 -7.873 1.00 0.00 H new ATOM 0 HG SER A 9 -5.876 -3.620 -9.369 1.00 0.00 H new ATOM 133 N GLY A 10 -2.006 -2.290 -5.860 1.00 0.00 N ATOM 134 CA GLY A 10 -0.643 -2.286 -5.376 1.00 0.00 C ATOM 135 C GLY A 10 -0.398 -1.143 -4.417 1.00 0.00 C ATOM 136 O GLY A 10 0.687 -1.007 -3.858 1.00 0.00 O ATOM 0 H GLY A 10 -2.716 -2.399 -5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.430 -3.232 -4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.043 -2.208 -6.219 1.00 0.00 H new ATOM 140 N GLN A 11 -1.415 -0.321 -4.227 1.00 0.00 N ATOM 141 CA GLN A 11 -1.356 0.751 -3.244 1.00 0.00 C ATOM 142 C GLN A 11 -1.844 0.235 -1.902 1.00 0.00 C ATOM 143 O GLN A 11 -2.315 -0.894 -1.806 1.00 0.00 O ATOM 144 CB GLN A 11 -2.206 1.947 -3.682 1.00 0.00 C ATOM 145 CG GLN A 11 -1.374 3.095 -4.228 1.00 0.00 C ATOM 146 CD GLN A 11 -1.523 3.298 -5.716 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.418 4.198 -6.097 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.819 2.684 -6.513 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.294 -0.374 -4.741 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.322 1.084 -3.157 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.914 1.623 -4.445 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.791 2.301 -2.833 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.658 4.014 -3.715 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.324 2.913 -3.998 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.143 2.000 -6.174 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.910 2.858 -7.514 1.00 0.00 H new ATOM 157 N ASN A 12 -1.708 1.042 -0.864 1.00 0.00 N ATOM 158 CA ASN A 12 -2.186 0.648 0.450 1.00 0.00 C ATOM 159 C ASN A 12 -2.763 1.817 1.228 1.00 0.00 C ATOM 160 O ASN A 12 -3.904 1.741 1.664 1.00 0.00 O ATOM 161 CB ASN A 12 -1.099 -0.047 1.270 1.00 0.00 C ATOM 162 CG ASN A 12 0.279 0.593 1.179 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.422 1.792 0.958 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.309 -0.217 1.373 1.00 0.00 N ATOM 0 H ASN A 12 -1.275 1.965 -0.904 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.990 -0.067 0.274 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.408 -0.064 2.315 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.024 -1.084 0.943 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.260 0.151 1.341 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.151 -1.208 1.554 1.00 0.00 H new ATOM 171 N LEU A 13 -1.967 2.873 1.401 1.00 0.00 N ATOM 172 CA LEU A 13 -2.365 4.086 2.139 1.00 0.00 C ATOM 173 C LEU A 13 -3.557 4.794 1.499 1.00 0.00 C ATOM 174 O LEU A 13 -3.451 5.905 0.975 1.00 0.00 O ATOM 175 CB LEU A 13 -1.176 5.041 2.264 1.00 0.00 C ATOM 176 CG LEU A 13 -0.101 4.590 3.249 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.139 5.457 3.123 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.631 4.636 4.676 1.00 0.00 C ATOM 0 H LEU A 13 -1.017 2.917 1.031 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.681 3.771 3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.721 5.165 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.544 6.020 2.571 1.00 0.00 H new ATOM 0 HG LEU A 13 0.169 3.562 3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.893 5.119 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.535 5.381 2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.881 6.495 3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.149 4.311 5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.929 5.655 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.493 3.974 4.766 1.00 0.00 H new ATOM 190 N CYS A 14 -4.674 4.106 1.539 1.00 0.00 N ATOM 191 CA CYS A 14 -5.941 4.585 1.011 1.00 0.00 C ATOM 192 C CYS A 14 -7.089 3.911 1.749 1.00 0.00 C ATOM 193 O CYS A 14 -6.864 2.954 2.494 1.00 0.00 O ATOM 194 CB CYS A 14 -6.020 4.292 -0.488 1.00 0.00 C ATOM 195 SG CYS A 14 -5.095 2.830 -1.008 1.00 0.00 S ATOM 0 H CYS A 14 -4.734 3.174 1.949 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.014 5.662 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.066 4.164 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.647 5.157 -1.036 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.879 2.035 -1.673 1.00 0.00 H new ATOM 201 N LEU A 15 -8.312 4.394 1.553 1.00 0.00 N ATOM 202 CA LEU A 15 -9.470 3.721 2.122 1.00 0.00 C ATOM 203 C LEU A 15 -9.781 2.518 1.268 1.00 0.00 C ATOM 204 O LEU A 15 -10.608 2.574 0.360 1.00 0.00 O ATOM 205 CB LEU A 15 -10.720 4.595 2.164 1.00 0.00 C ATOM 206 CG LEU A 15 -10.497 6.107 2.254 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.813 6.848 2.088 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.853 6.480 3.577 1.00 0.00 C ATOM 0 H LEU A 15 -8.523 5.234 1.014 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.216 3.459 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.309 4.390 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.322 4.288 3.019 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.824 6.398 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.637 7.922 2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.244 6.611 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.503 6.544 2.875 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.704 7.559 3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.501 6.172 4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.890 5.977 3.667 1.00 0.00 H new ATOM 220 N CYS A 16 -9.096 1.452 1.557 1.00 0.00 N ATOM 221 CA CYS A 16 -9.198 0.243 0.795 1.00 0.00 C ATOM 222 C CYS A 16 -10.520 -0.469 1.053 1.00 0.00 C ATOM 223 O CYS A 16 -11.478 -0.345 0.289 1.00 0.00 O ATOM 224 CB CYS A 16 -8.028 -0.644 1.171 1.00 0.00 C ATOM 225 SG CYS A 16 -6.428 -0.020 0.623 1.00 0.00 S ATOM 0 H CYS A 16 -8.443 1.397 2.338 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.170 0.477 -0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.009 -0.762 2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.185 -1.635 0.745 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.581 0.667 -0.470 1.00 0.00 H new ATOM 231 N GLU A 17 -10.565 -1.179 2.155 1.00 0.00 N ATOM 232 CA GLU A 17 -11.698 -2.027 2.487 1.00 0.00 C ATOM 233 C GLU A 17 -12.738 -1.241 3.234 1.00 0.00 C ATOM 234 O GLU A 17 -12.484 -0.767 4.336 1.00 0.00 O ATOM 235 CB GLU A 17 -11.250 -3.145 3.381 1.00 0.00 C ATOM 236 CG GLU A 17 -12.096 -4.413 3.315 1.00 0.00 C ATOM 237 CD GLU A 17 -13.449 -4.271 3.983 1.00 0.00 C ATOM 238 OE1 GLU A 17 -13.492 -4.129 5.225 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.472 -4.321 3.275 1.00 0.00 O ATOM 0 H GLU A 17 -9.819 -1.189 2.851 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.113 -2.415 1.557 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.221 -3.401 3.127 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.244 -2.785 4.410 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.242 -4.689 2.271 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.550 -5.230 3.787 1.00 0.00 H new ATOM 246 N GLY A 18 -13.915 -1.196 2.675 1.00 0.00 N ATOM 247 CA GLY A 18 -14.979 -0.368 3.208 1.00 0.00 C ATOM 248 C GLY A 18 -14.524 1.067 3.395 1.00 0.00 C ATOM 249 O GLY A 18 -14.638 1.887 2.487 1.00 0.00 O ATOM 0 H GLY A 18 -14.170 -1.726 1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.835 -0.395 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.313 -0.773 4.163 1.00 0.00 H new ATOM 253 N SER A 19 -14.000 1.364 4.576 1.00 0.00 N ATOM 254 CA SER A 19 -13.407 2.661 4.849 1.00 0.00 C ATOM 255 C SER A 19 -12.047 2.524 5.535 1.00 0.00 C ATOM 256 O SER A 19 -11.481 3.509 6.012 1.00 0.00 O ATOM 257 CB SER A 19 -14.336 3.480 5.725 1.00 0.00 C ATOM 258 OG SER A 19 -15.120 2.649 6.569 1.00 0.00 O ATOM 0 H SER A 19 -13.975 0.717 5.364 1.00 0.00 H new ATOM 0 HA SER A 19 -13.257 3.166 3.894 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.751 4.170 6.333 1.00 0.00 H new ATOM 0 HB3 SER A 19 -14.991 4.085 5.098 1.00 0.00 H new ATOM 0 HG SER A 19 -15.707 3.206 7.122 1.00 0.00 H new ATOM 264 N ASN A 20 -11.524 1.309 5.579 1.00 0.00 N ATOM 265 CA ASN A 20 -10.259 1.049 6.249 1.00 0.00 C ATOM 266 C ASN A 20 -9.112 1.633 5.467 1.00 0.00 C ATOM 267 O ASN A 20 -8.942 1.353 4.281 1.00 0.00 O ATOM 268 CB ASN A 20 -10.030 -0.447 6.453 1.00 0.00 C ATOM 269 CG ASN A 20 -10.959 -1.023 7.491 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.637 -1.062 8.677 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.117 -1.472 7.057 1.00 0.00 N ATOM 0 H ASN A 20 -11.956 0.486 5.158 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.308 1.527 7.228 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.175 -0.969 5.507 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.997 -0.618 6.756 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.788 -1.872 7.714 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.344 -1.420 6.064 1.00 0.00 H new ATOM 278 N VAL A 21 -8.325 2.435 6.140 1.00 0.00 N ATOM 279 CA VAL A 21 -7.178 3.065 5.515 1.00 0.00 C ATOM 280 C VAL A 21 -5.982 2.147 5.648 1.00 0.00 C ATOM 281 O VAL A 21 -5.290 2.163 6.668 1.00 0.00 O ATOM 282 CB VAL A 21 -6.826 4.426 6.150 1.00 0.00 C ATOM 283 CG1 VAL A 21 -5.908 5.213 5.235 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.080 5.216 6.489 1.00 0.00 C ATOM 0 H VAL A 21 -8.454 2.671 7.124 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.433 3.243 4.470 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.298 4.241 7.085 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.668 6.171 5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.989 4.650 5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.405 5.384 4.280 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.799 6.170 6.935 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.654 5.395 5.580 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.687 4.650 7.196 1.00 0.00 H new ATOM 294 N CYS A 22 -5.757 1.333 4.628 1.00 0.00 N ATOM 295 CA CYS A 22 -4.683 0.365 4.677 1.00 0.00 C ATOM 296 C CYS A 22 -3.333 1.070 4.708 1.00 0.00 C ATOM 297 O CYS A 22 -3.211 2.214 4.259 1.00 0.00 O ATOM 298 CB CYS A 22 -4.753 -0.619 3.503 1.00 0.00 C ATOM 299 SG CYS A 22 -4.916 -2.334 4.036 1.00 0.00 S ATOM 0 H CYS A 22 -6.301 1.326 3.765 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.799 -0.212 5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.599 -0.359 2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.854 -0.516 2.895 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.435 -3.040 3.075 1.00 0.00 H new ATOM 305 N GLY A 23 -2.332 0.394 5.257 1.00 0.00 N ATOM 306 CA GLY A 23 -1.020 0.981 5.382 1.00 0.00 C ATOM 307 C GLY A 23 0.050 0.060 4.853 1.00 0.00 C ATOM 308 O GLY A 23 -0.234 -0.833 4.056 1.00 0.00 O ATOM 0 H GLY A 23 -2.411 -0.556 5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.990 1.926 4.839 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.820 1.209 6.429 1.00 0.00 H new ATOM 312 N GLN A 24 1.269 0.232 5.323 1.00 0.00 N ATOM 313 CA GLN A 24 2.380 -0.531 4.801 1.00 0.00 C ATOM 314 C GLN A 24 2.494 -1.840 5.556 1.00 0.00 C ATOM 315 O GLN A 24 2.436 -1.875 6.787 1.00 0.00 O ATOM 316 CB GLN A 24 3.678 0.273 4.884 1.00 0.00 C ATOM 317 CG GLN A 24 3.620 1.589 4.121 1.00 0.00 C ATOM 318 CD GLN A 24 4.964 2.284 4.030 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.815 2.065 5.019 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 5.237 3.011 3.069 1.00 0.00 N flip ATOM 0 H GLN A 24 1.513 0.891 6.062 1.00 0.00 H new ATOM 0 HA GLN A 24 2.201 -0.750 3.748 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.905 0.477 5.930 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.497 -0.330 4.492 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.246 1.402 3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.906 2.253 4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.552 3.154 2.327 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.147 3.468 3.018 1.00 0.00 H new ATOM 329 N GLY A 25 2.640 -2.908 4.801 1.00 0.00 N ATOM 330 CA GLY A 25 2.510 -4.239 5.341 1.00 0.00 C ATOM 331 C GLY A 25 1.386 -4.961 4.643 1.00 0.00 C ATOM 332 O GLY A 25 1.326 -6.190 4.619 1.00 0.00 O ATOM 0 H GLY A 25 2.851 -2.876 3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.443 -4.787 5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.314 -4.190 6.412 1.00 0.00 H new ATOM 336 N ASN A 26 0.485 -4.172 4.069 1.00 0.00 N ATOM 337 CA ASN A 26 -0.555 -4.704 3.209 1.00 0.00 C ATOM 338 C ASN A 26 -0.405 -4.147 1.802 1.00 0.00 C ATOM 339 O ASN A 26 0.261 -3.128 1.589 1.00 0.00 O ATOM 340 CB ASN A 26 -1.950 -4.369 3.745 1.00 0.00 C ATOM 341 CG ASN A 26 -2.261 -5.053 5.061 1.00 0.00 C ATOM 342 OD1 ASN A 26 -1.717 -6.112 5.371 1.00 0.00 O ATOM 343 ND2 ASN A 26 -3.160 -4.467 5.833 1.00 0.00 N ATOM 0 H ASN A 26 0.457 -3.159 4.187 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.446 -5.788 3.189 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.033 -3.290 3.875 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.696 -4.660 3.006 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.425 -4.893 6.721 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.589 -3.589 5.541 1.00 0.00 H new ATOM 350 N LYS A 27 -1.000 -4.837 0.849 1.00 0.00 N ATOM 351 CA LYS A 27 -1.033 -4.389 -0.527 1.00 0.00 C ATOM 352 C LYS A 27 -2.449 -4.534 -1.070 1.00 0.00 C ATOM 353 O LYS A 27 -2.969 -5.640 -1.194 1.00 0.00 O ATOM 354 CB LYS A 27 -0.040 -5.189 -1.378 1.00 0.00 C ATOM 355 CG LYS A 27 -0.034 -4.785 -2.842 1.00 0.00 C ATOM 356 CD LYS A 27 1.374 -4.788 -3.412 1.00 0.00 C ATOM 357 CE LYS A 27 1.968 -6.187 -3.501 1.00 0.00 C ATOM 358 NZ LYS A 27 1.247 -7.050 -4.473 1.00 0.00 N ATOM 0 H LYS A 27 -1.475 -5.726 1.009 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.740 -3.340 -0.571 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.962 -5.060 -0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.281 -6.249 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.661 -5.470 -3.413 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.469 -3.791 -2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.361 -4.339 -4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.015 -4.164 -2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.016 -6.116 -3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.941 -6.653 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.793 -7.920 -4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.311 -7.295 -4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.132 -6.540 -5.372 1.00 0.00 H new ATOM 372 N CYS A 28 -3.074 -3.415 -1.369 1.00 0.00 N ATOM 373 CA CYS A 28 -4.456 -3.410 -1.796 1.00 0.00 C ATOM 374 C CYS A 28 -4.555 -3.531 -3.308 1.00 0.00 C ATOM 375 O CYS A 28 -3.888 -2.807 -4.047 1.00 0.00 O ATOM 376 CB CYS A 28 -5.129 -2.126 -1.331 1.00 0.00 C ATOM 377 SG CYS A 28 -6.873 -2.003 -1.753 1.00 0.00 S ATOM 0 H CYS A 28 -2.643 -2.492 -1.324 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.961 -4.267 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.024 -2.047 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.602 -1.277 -1.766 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.311 -0.818 -1.447 1.00 0.00 H new ATOM 383 N ILE A 29 -5.387 -4.449 -3.763 1.00 0.00 N ATOM 384 CA ILE A 29 -5.589 -4.656 -5.182 1.00 0.00 C ATOM 385 C ILE A 29 -7.060 -4.519 -5.550 1.00 0.00 C ATOM 386 O ILE A 29 -7.936 -5.133 -4.938 1.00 0.00 O ATOM 387 CB ILE A 29 -5.057 -6.028 -5.641 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.458 -7.110 -4.639 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.543 -5.982 -5.811 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.064 -8.511 -5.056 1.00 0.00 C ATOM 0 H ILE A 29 -5.936 -5.066 -3.165 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.022 -3.883 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.500 -6.272 -6.607 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.000 -6.886 -3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.538 -7.075 -4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.183 -6.959 -6.135 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.283 -5.233 -6.559 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.078 -5.722 -4.860 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.383 -9.221 -4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.543 -8.757 -6.004 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.982 -8.565 -5.172 1.00 0.00 H new ATOM 402 N LEU A 30 -7.311 -3.674 -6.530 1.00 0.00 N ATOM 403 CA LEU A 30 -8.637 -3.468 -7.077 1.00 0.00 C ATOM 404 C LEU A 30 -8.936 -4.523 -8.126 1.00 0.00 C ATOM 405 O LEU A 30 -8.333 -4.532 -9.202 1.00 0.00 O ATOM 406 CB LEU A 30 -8.731 -2.078 -7.709 1.00 0.00 C ATOM 407 CG LEU A 30 -8.504 -0.915 -6.749 1.00 0.00 C ATOM 408 CD1 LEU A 30 -8.101 0.333 -7.516 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.755 -0.644 -5.932 1.00 0.00 C ATOM 0 H LEU A 30 -6.591 -3.104 -6.974 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.366 -3.547 -6.270 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.000 -2.012 -8.515 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.716 -1.968 -8.162 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.697 -1.186 -6.068 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.943 1.154 -6.817 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.179 0.141 -8.065 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.892 0.600 -8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.573 0.189 -5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.579 -0.394 -6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.012 -1.532 -5.355 1.00 0.00 H new ATOM 421 N GLY A 31 -9.840 -5.423 -7.801 1.00 0.00 N ATOM 422 CA GLY A 31 -10.251 -6.427 -8.752 1.00 0.00 C ATOM 423 C GLY A 31 -11.579 -6.074 -9.376 1.00 0.00 C ATOM 424 O GLY A 31 -11.689 -5.085 -10.098 1.00 0.00 O ATOM 0 H GLY A 31 -10.300 -5.478 -6.892 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.495 -6.526 -9.531 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.325 -7.394 -8.255 1.00 0.00 H new ATOM 428 N ARG A 32 -12.595 -6.860 -9.068 1.00 0.00 N ATOM 429 CA ARG A 32 -13.933 -6.630 -9.591 1.00 0.00 C ATOM 430 C ARG A 32 -14.939 -7.480 -8.834 1.00 0.00 C ATOM 431 O ARG A 32 -14.556 -8.411 -8.122 1.00 0.00 O ATOM 432 CB ARG A 32 -13.993 -6.948 -11.090 1.00 0.00 C ATOM 433 CG ARG A 32 -13.601 -8.374 -11.432 1.00 0.00 C ATOM 434 CD ARG A 32 -13.564 -8.591 -12.934 1.00 0.00 C ATOM 435 NE ARG A 32 -14.869 -8.364 -13.556 1.00 0.00 N ATOM 436 CZ ARG A 32 -15.075 -8.336 -14.872 1.00 0.00 C ATOM 437 NH1 ARG A 32 -14.062 -8.488 -15.713 1.00 0.00 N ATOM 438 NH2 ARG A 32 -16.294 -8.131 -15.350 1.00 0.00 N ATOM 0 H ARG A 32 -12.519 -7.670 -8.453 1.00 0.00 H new ATOM 0 HA ARG A 32 -14.181 -5.577 -9.455 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -15.005 -6.763 -11.450 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.335 -6.263 -11.624 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.623 -8.596 -11.006 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.311 -9.067 -10.980 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.829 -7.920 -13.379 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.235 -9.608 -13.145 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.671 -8.218 -12.943 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.118 -8.627 -15.354 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.227 -8.466 -16.719 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -17.076 -7.994 -14.710 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.450 -8.110 -16.358 1.00 0.00 H new ATOM 452 N GLY A 33 -16.211 -7.141 -8.966 1.00 0.00 N ATOM 453 CA GLY A 33 -17.256 -7.912 -8.326 1.00 0.00 C ATOM 454 C GLY A 33 -17.249 -7.744 -6.822 1.00 0.00 C ATOM 455 O GLY A 33 -17.416 -6.637 -6.310 1.00 0.00 O ATOM 0 H GLY A 33 -16.540 -6.342 -9.508 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -18.225 -7.605 -8.720 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -17.131 -8.966 -8.573 1.00 0.00 H new ATOM 459 N ASP A 34 -17.053 -8.840 -6.110 1.00 0.00 N ATOM 460 CA ASP A 34 -16.984 -8.799 -4.655 1.00 0.00 C ATOM 461 C ASP A 34 -15.537 -8.626 -4.214 1.00 0.00 C ATOM 462 O ASP A 34 -15.248 -8.452 -3.029 1.00 0.00 O ATOM 463 CB ASP A 34 -17.577 -10.072 -4.039 1.00 0.00 C ATOM 464 CG ASP A 34 -16.714 -11.300 -4.264 1.00 0.00 C ATOM 465 OD1 ASP A 34 -16.817 -11.916 -5.345 1.00 0.00 O ATOM 466 OD2 ASP A 34 -15.940 -11.662 -3.356 1.00 0.00 O ATOM 0 H ASP A 34 -16.939 -9.770 -6.513 1.00 0.00 H new ATOM 0 HA ASP A 34 -17.572 -7.951 -4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -17.712 -9.921 -2.968 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -18.566 -10.247 -4.463 1.00 0.00 H new ATOM 471 N SER A 35 -14.635 -8.657 -5.185 1.00 0.00 N ATOM 472 CA SER A 35 -13.214 -8.498 -4.927 1.00 0.00 C ATOM 473 C SER A 35 -12.718 -7.199 -5.564 1.00 0.00 C ATOM 474 O SER A 35 -11.590 -7.113 -6.047 1.00 0.00 O ATOM 475 CB SER A 35 -12.450 -9.704 -5.485 1.00 0.00 C ATOM 476 OG SER A 35 -11.090 -9.687 -5.087 1.00 0.00 O ATOM 0 H SER A 35 -14.868 -8.793 -6.169 1.00 0.00 H new ATOM 0 HA SER A 35 -13.040 -8.445 -3.852 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.920 -10.625 -5.140 1.00 0.00 H new ATOM 0 HB3 SER A 35 -12.512 -9.703 -6.573 1.00 0.00 H new ATOM 0 HG SER A 35 -10.742 -8.773 -5.151 1.00 0.00 H new ATOM 482 N LYS A 36 -13.583 -6.186 -5.554 1.00 0.00 N ATOM 483 CA LYS A 36 -13.277 -4.883 -6.153 1.00 0.00 C ATOM 484 C LYS A 36 -12.113 -4.186 -5.441 1.00 0.00 C ATOM 485 O LYS A 36 -11.472 -3.300 -5.993 1.00 0.00 O ATOM 486 CB LYS A 36 -14.540 -3.992 -6.167 1.00 0.00 C ATOM 487 CG LYS A 36 -15.334 -3.952 -4.854 1.00 0.00 C ATOM 488 CD LYS A 36 -14.611 -3.179 -3.761 1.00 0.00 C ATOM 489 CE LYS A 36 -15.320 -3.284 -2.417 1.00 0.00 C ATOM 490 NZ LYS A 36 -16.655 -2.632 -2.432 1.00 0.00 N ATOM 0 H LYS A 36 -14.511 -6.242 -5.134 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.960 -5.053 -7.182 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.243 -2.975 -6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -15.201 -4.341 -6.961 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.307 -3.495 -5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.518 -4.971 -4.513 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -13.593 -3.557 -3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.535 -2.130 -4.049 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -15.434 -4.335 -2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.702 -2.824 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -17.085 -2.699 -1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -16.550 -1.631 -2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -17.266 -3.109 -3.125 1.00 0.00 H new ATOM 504 N ASN A 37 -11.865 -4.597 -4.213 1.00 0.00 N ATOM 505 CA ASN A 37 -10.806 -4.063 -3.388 1.00 0.00 C ATOM 506 C ASN A 37 -10.399 -5.139 -2.399 1.00 0.00 C ATOM 507 O ASN A 37 -11.265 -5.744 -1.766 1.00 0.00 O ATOM 508 CB ASN A 37 -11.291 -2.836 -2.626 1.00 0.00 C ATOM 509 CG ASN A 37 -10.164 -2.142 -1.915 1.00 0.00 C ATOM 510 OD1 ASN A 37 -9.719 -2.576 -0.855 1.00 0.00 O ATOM 511 ND2 ASN A 37 -9.709 -1.043 -2.480 1.00 0.00 N ATOM 0 H ASN A 37 -12.408 -5.328 -3.753 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.963 -3.769 -4.013 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -11.766 -2.142 -3.319 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -12.050 -3.134 -1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.957 -0.515 -2.037 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.108 -0.719 -3.361 1.00 0.00 H new ATOM 518 N GLN A 38 -9.117 -5.407 -2.268 1.00 0.00 N ATOM 519 CA GLN A 38 -8.675 -6.420 -1.330 1.00 0.00 C ATOM 520 C GLN A 38 -7.292 -6.091 -0.808 1.00 0.00 C ATOM 521 O GLN A 38 -6.352 -5.887 -1.574 1.00 0.00 O ATOM 522 CB GLN A 38 -8.688 -7.780 -2.021 1.00 0.00 C ATOM 523 CG GLN A 38 -8.901 -8.989 -1.112 1.00 0.00 C ATOM 524 CD GLN A 38 -7.770 -9.236 -0.134 1.00 0.00 C ATOM 525 OE1 GLN A 38 -6.777 -9.881 -0.470 1.00 0.00 O ATOM 526 NE2 GLN A 38 -7.944 -8.787 1.099 1.00 0.00 N ATOM 0 H GLN A 38 -8.372 -4.946 -2.790 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.353 -6.448 -0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.474 -7.775 -2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.742 -7.908 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.826 -8.851 -0.553 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.032 -9.877 -1.731 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.782 -8.256 1.335 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.240 -8.972 1.813 1.00 0.00 H new ATOM 535 N CYS A 39 -7.194 -6.024 0.500 1.00 0.00 N ATOM 536 CA CYS A 39 -5.932 -5.785 1.171 1.00 0.00 C ATOM 537 C CYS A 39 -5.221 -7.100 1.465 1.00 0.00 C ATOM 538 O CYS A 39 -5.508 -7.763 2.464 1.00 0.00 O ATOM 539 CB CYS A 39 -6.169 -5.029 2.470 1.00 0.00 C ATOM 540 SG CYS A 39 -6.852 -3.373 2.244 1.00 0.00 S ATOM 0 H CYS A 39 -7.987 -6.134 1.132 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.301 -5.187 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.848 -5.608 3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.225 -4.951 3.010 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.375 -2.579 3.156 1.00 0.00 H new ATOM 546 N VAL A 40 -4.314 -7.487 0.583 1.00 0.00 N ATOM 547 CA VAL A 40 -3.526 -8.690 0.782 1.00 0.00 C ATOM 548 C VAL A 40 -2.267 -8.334 1.563 1.00 0.00 C ATOM 549 O VAL A 40 -1.888 -7.169 1.620 1.00 0.00 O ATOM 550 CB VAL A 40 -3.168 -9.331 -0.577 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.051 -8.574 -1.281 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.814 -10.802 -0.411 1.00 0.00 C ATOM 0 H VAL A 40 -4.106 -6.984 -0.279 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.106 -9.418 1.349 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.053 -9.266 -1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.828 -9.056 -2.233 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.365 -7.546 -1.460 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.159 -8.577 -0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.566 -11.229 -1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.957 -10.897 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.665 -11.335 0.013 1.00 0.00 H new ATOM 562 N THR A 41 -1.633 -9.311 2.179 1.00 0.00 N ATOM 563 CA THR A 41 -0.482 -9.035 3.014 1.00 0.00 C ATOM 564 C THR A 41 0.812 -9.066 2.207 1.00 0.00 C ATOM 565 O THR A 41 1.098 -10.031 1.494 1.00 0.00 O ATOM 566 CB THR A 41 -0.406 -10.018 4.196 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.631 -11.361 3.740 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.441 -9.660 5.253 1.00 0.00 C ATOM 0 H THR A 41 -1.892 -10.296 2.118 1.00 0.00 H new ATOM 0 HA THR A 41 -0.604 -8.028 3.414 1.00 0.00 H new ATOM 0 HB THR A 41 0.589 -9.949 4.635 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.579 -11.978 4.500 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.374 -10.365 6.082 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.253 -8.651 5.619 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.439 -9.708 4.816 1.00 0.00 H new ATOM 576 N GLY A 42 1.567 -7.984 2.304 1.00 0.00 N ATOM 577 CA GLY A 42 2.813 -7.859 1.578 1.00 0.00 C ATOM 578 C GLY A 42 3.397 -6.477 1.749 1.00 0.00 C ATOM 579 O GLY A 42 3.643 -6.040 2.874 1.00 0.00 O ATOM 0 H GLY A 42 1.334 -7.177 2.883 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.523 -8.605 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.644 -8.059 0.520 1.00 0.00 H new ATOM 583 N GLU A 43 3.618 -5.779 0.650 1.00 0.00 N ATOM 584 CA GLU A 43 4.036 -4.391 0.710 1.00 0.00 C ATOM 585 C GLU A 43 3.538 -3.635 -0.508 1.00 0.00 C ATOM 586 O GLU A 43 3.800 -4.020 -1.649 1.00 0.00 O ATOM 587 CB GLU A 43 5.556 -4.265 0.849 1.00 0.00 C ATOM 588 CG GLU A 43 6.352 -4.911 -0.271 1.00 0.00 C ATOM 589 CD GLU A 43 7.837 -4.716 -0.083 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.420 -5.400 0.781 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.431 -3.873 -0.785 1.00 0.00 O ATOM 0 H GLU A 43 3.515 -6.151 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 43 3.591 -3.946 1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.816 -3.208 0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.859 -4.712 1.796 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.127 -5.977 -0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.047 -4.485 -1.227 1.00 0.00 H new ATOM 598 N GLY A 44 2.800 -2.571 -0.254 1.00 0.00 N ATOM 599 CA GLY A 44 2.234 -1.791 -1.327 1.00 0.00 C ATOM 600 C GLY A 44 2.926 -0.456 -1.496 1.00 0.00 C ATOM 601 O GLY A 44 4.128 -0.335 -1.267 1.00 0.00 O ATOM 0 H GLY A 44 2.582 -2.232 0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.304 -2.354 -2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.174 -1.626 -1.133 1.00 0.00 H new ATOM 605 N THR A 45 2.157 0.546 -1.877 1.00 0.00 N ATOM 606 CA THR A 45 2.688 1.872 -2.123 1.00 0.00 C ATOM 607 C THR A 45 1.698 2.934 -1.663 1.00 0.00 C ATOM 608 O THR A 45 0.484 2.750 -1.777 1.00 0.00 O ATOM 609 CB THR A 45 2.991 2.068 -3.621 1.00 0.00 C ATOM 610 OG1 THR A 45 2.695 0.863 -4.347 1.00 0.00 O ATOM 611 CG2 THR A 45 4.445 2.450 -3.840 1.00 0.00 C ATOM 0 H THR A 45 1.151 0.464 -2.024 1.00 0.00 H new ATOM 0 HA THR A 45 3.614 1.974 -1.558 1.00 0.00 H new ATOM 0 HB THR A 45 2.361 2.879 -3.988 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.889 0.998 -5.298 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.630 2.582 -4.906 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.659 3.382 -3.317 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.091 1.661 -3.455 1.00 0.00 H new ATOM 619 N PRO A 46 2.203 4.041 -1.099 1.00 0.00 N ATOM 620 CA PRO A 46 1.369 5.186 -0.723 1.00 0.00 C ATOM 621 C PRO A 46 0.599 5.728 -1.925 1.00 0.00 C ATOM 622 O PRO A 46 1.114 5.731 -3.043 1.00 0.00 O ATOM 623 CB PRO A 46 2.384 6.213 -0.218 1.00 0.00 C ATOM 624 CG PRO A 46 3.569 5.409 0.189 1.00 0.00 C ATOM 625 CD PRO A 46 3.622 4.257 -0.768 1.00 0.00 C ATOM 0 HA PRO A 46 0.612 4.931 0.019 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.642 6.931 -0.997 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.986 6.783 0.621 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.482 6.003 0.139 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.472 5.060 1.217 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.212 4.494 -1.653 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.070 3.374 -0.313 1.00 0.00 H new ATOM 633 N LYS A 47 -0.627 6.182 -1.696 1.00 0.00 N ATOM 634 CA LYS A 47 -1.509 6.567 -2.788 1.00 0.00 C ATOM 635 C LYS A 47 -1.328 8.036 -3.160 1.00 0.00 C ATOM 636 O LYS A 47 -1.775 8.926 -2.433 1.00 0.00 O ATOM 637 CB LYS A 47 -2.962 6.335 -2.388 1.00 0.00 C ATOM 638 CG LYS A 47 -3.895 6.213 -3.578 1.00 0.00 C ATOM 639 CD LYS A 47 -5.296 6.710 -3.257 1.00 0.00 C ATOM 640 CE LYS A 47 -5.523 8.138 -3.747 1.00 0.00 C ATOM 641 NZ LYS A 47 -4.634 9.126 -3.075 1.00 0.00 N ATOM 0 H LYS A 47 -1.031 6.292 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.252 5.954 -3.652 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.027 5.427 -1.788 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.295 7.159 -1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.491 6.783 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.944 5.171 -3.895 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.030 6.048 -3.717 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.458 6.666 -2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.356 8.179 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.563 8.416 -3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.078 10.066 -3.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.483 8.841 -2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.719 9.162 -3.568 1.00 0.00 H new ATOM 655 N PRO A 48 -0.721 8.302 -4.326 1.00 0.00 N ATOM 656 CA PRO A 48 -0.472 9.661 -4.803 1.00 0.00 C ATOM 657 C PRO A 48 -1.751 10.348 -5.253 1.00 0.00 C ATOM 658 O PRO A 48 -2.811 9.720 -5.359 1.00 0.00 O ATOM 659 CB PRO A 48 0.473 9.476 -6.001 1.00 0.00 C ATOM 660 CG PRO A 48 0.849 8.031 -6.010 1.00 0.00 C ATOM 661 CD PRO A 48 -0.242 7.302 -5.284 1.00 0.00 C ATOM 0 HA PRO A 48 -0.055 10.289 -4.016 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.018 9.757 -6.932 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.356 10.108 -5.903 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.949 7.663 -7.031 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.811 7.877 -5.520 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.033 6.980 -5.961 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.132 6.409 -4.783 1.00 0.00 H new ATOM 669 N GLN A 49 -1.651 11.640 -5.497 1.00 0.00 N ATOM 670 CA GLN A 49 -2.794 12.431 -5.921 1.00 0.00 C ATOM 671 C GLN A 49 -2.346 13.684 -6.659 1.00 0.00 C ATOM 672 O GLN A 49 -3.013 14.145 -7.586 1.00 0.00 O ATOM 673 CB GLN A 49 -3.651 12.790 -4.711 1.00 0.00 C ATOM 674 CG GLN A 49 -2.839 13.114 -3.471 1.00 0.00 C ATOM 675 CD GLN A 49 -3.705 13.447 -2.275 1.00 0.00 C ATOM 676 OE1 GLN A 49 -4.821 13.943 -2.419 1.00 0.00 O ATOM 677 NE2 GLN A 49 -3.195 13.180 -1.085 1.00 0.00 N ATOM 0 H GLN A 49 -0.784 12.169 -5.409 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.392 11.838 -6.613 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.277 13.647 -4.960 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.321 11.959 -4.490 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.201 12.264 -3.227 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.180 13.956 -3.683 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.265 12.768 -1.009 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.732 13.386 -0.242 1.00 0.00 H new ATOM 686 N SER A 50 -1.209 14.219 -6.255 1.00 0.00 N ATOM 687 CA SER A 50 -0.654 15.398 -6.891 1.00 0.00 C ATOM 688 C SER A 50 0.518 15.001 -7.783 1.00 0.00 C ATOM 689 O SER A 50 1.336 14.157 -7.414 1.00 0.00 O ATOM 690 CB SER A 50 -0.201 16.412 -5.835 1.00 0.00 C ATOM 691 OG SER A 50 0.179 17.641 -6.435 1.00 0.00 O ATOM 0 H SER A 50 -0.649 13.853 -5.485 1.00 0.00 H new ATOM 0 HA SER A 50 -1.425 15.864 -7.505 1.00 0.00 H new ATOM 0 HB2 SER A 50 -1.008 16.586 -5.124 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.638 16.004 -5.272 1.00 0.00 H new ATOM 0 HG SER A 50 0.462 18.271 -5.740 1.00 0.00 H new ATOM 697 N HIS A 51 0.602 15.600 -8.957 1.00 0.00 N ATOM 698 CA HIS A 51 1.673 15.280 -9.892 1.00 0.00 C ATOM 699 C HIS A 51 2.939 16.014 -9.503 1.00 0.00 C ATOM 700 O HIS A 51 3.221 17.099 -10.007 1.00 0.00 O ATOM 701 CB HIS A 51 1.306 15.672 -11.323 1.00 0.00 C ATOM 702 CG HIS A 51 0.122 14.950 -11.901 1.00 0.00 C ATOM 703 ND1 HIS A 51 0.165 14.279 -13.106 1.00 0.00 N ATOM 704 CD2 HIS A 51 -1.145 14.806 -11.443 1.00 0.00 C ATOM 705 CE1 HIS A 51 -1.020 13.756 -13.358 1.00 0.00 C ATOM 706 NE2 HIS A 51 -1.834 14.060 -12.366 1.00 0.00 N ATOM 0 H HIS A 51 -0.054 16.308 -9.288 1.00 0.00 H new ATOM 0 HA HIS A 51 1.829 14.202 -9.850 1.00 0.00 H new ATOM 0 HB2 HIS A 51 1.106 16.743 -11.349 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.169 15.493 -11.964 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.540 15.205 -10.521 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.280 13.176 -14.231 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -2.814 13.786 -12.296 1.00 0.00 H new TER 715 HIS A 51