USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 471 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 52 TYR OH : rot 180:sc= -0.048 USER MOD Set 1.2: A 54 LYS NZ :NH3+ -173:sc= 0.117 (180deg=0) USER MOD Set 2.1: A 48 THR OG1 : rot 135:sc= 1.35 USER MOD Set 2.2: A 50 ASN :FLIP amide:sc= -7.38! C(o=-17!,f=-6!) USER MOD Set 3.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 12 HIS :FLIP no HE2:sc= -1.64! C(o=-5.6!,f=-1.6!) USER MOD Single : A 1 MET CE :methyl 162:sc= -0.483 (180deg=-1.33) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 28:sc= 0.6 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -3:sc= 1.05 USER MOD Single : A 25 TYR OH : rot 30:sc= -0.646 USER MOD Single : A 26 LYS NZ :NH3+ -114:sc= -3.31! (180deg=-6.03!) USER MOD Single : A 29 ASN : amide:sc= -2.63! C(o=-2.6!,f=-15!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN :FLIP amide:sc= -0.25 F(o=-1.6!,f=-0.25) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.72! USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -13.3! C(o=-13!,f=-14!) USER MOD Single : A 57 THR OG1 : rot 69:sc= 1.16 USER MOD Single : A 58 THR OG1 : rot 8:sc= -4.47! USER MOD Single : A 59 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.71) USER MOD Single : A 62 ASN : amide:sc= -1.52! C(o=-1.5!,f=-11!) USER MOD Single : A 63 THR OG1 : rot 121:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.014 15.146 -9.116 1.00 0.00 N ATOM 2 CA MET A 1 -9.863 13.823 -9.775 1.00 0.00 C ATOM 3 C MET A 1 -10.508 12.718 -8.946 1.00 0.00 C ATOM 4 O MET A 1 -10.460 12.743 -7.716 1.00 0.00 O ATOM 5 CB MET A 1 -8.372 13.539 -9.964 1.00 0.00 C ATOM 6 CG MET A 1 -8.056 12.770 -11.237 1.00 0.00 C ATOM 7 SD MET A 1 -6.488 11.884 -11.140 1.00 0.00 S ATOM 8 CE MET A 1 -6.832 10.733 -9.812 1.00 0.00 C ATOM 0 H1 MET A 1 -9.566 15.879 -9.702 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.025 15.364 -9.002 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.557 15.123 -8.182 1.00 0.00 H new ATOM 0 HA MET A 1 -10.367 13.845 -10.741 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.829 14.484 -9.976 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.007 12.973 -9.107 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.859 12.060 -11.437 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.026 13.463 -12.078 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.107 9.919 -9.839 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.762 11.250 -8.855 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.837 10.328 -9.933 1.00 0.00 H new ATOM 20 N GLU A 2 -11.111 11.749 -9.626 1.00 0.00 N ATOM 21 CA GLU A 2 -11.766 10.636 -8.952 1.00 0.00 C ATOM 22 C GLU A 2 -11.066 9.318 -9.273 1.00 0.00 C ATOM 23 O GLU A 2 -10.489 9.156 -10.349 1.00 0.00 O ATOM 24 CB GLU A 2 -13.236 10.561 -9.366 1.00 0.00 C ATOM 25 CG GLU A 2 -14.148 11.456 -8.542 1.00 0.00 C ATOM 26 CD GLU A 2 -15.577 11.453 -9.045 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.772 11.469 -10.279 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.502 11.435 -8.206 1.00 0.00 O ATOM 0 H GLU A 2 -11.159 11.713 -10.644 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.705 10.805 -7.877 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.323 10.837 -10.417 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.577 9.530 -9.278 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.132 11.127 -7.503 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.763 12.476 -8.559 1.00 0.00 H new ATOM 35 N CYS A 3 -11.122 8.381 -8.333 1.00 0.00 N ATOM 36 CA CYS A 3 -10.496 7.076 -8.515 1.00 0.00 C ATOM 37 C CYS A 3 -11.547 5.977 -8.636 1.00 0.00 C ATOM 38 O CYS A 3 -12.747 6.238 -8.548 1.00 0.00 O ATOM 39 CB CYS A 3 -9.557 6.771 -7.346 1.00 0.00 C ATOM 40 SG CYS A 3 -7.896 7.503 -7.513 1.00 0.00 S ATOM 0 H CYS A 3 -11.595 8.501 -7.437 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.920 7.105 -9.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.012 7.135 -6.425 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.457 5.690 -7.247 1.00 0.00 H new ATOM 45 N TYR A 4 -11.085 4.747 -8.837 1.00 0.00 N ATOM 46 CA TYR A 4 -11.978 3.603 -8.969 1.00 0.00 C ATOM 47 C TYR A 4 -11.682 2.565 -7.892 1.00 0.00 C ATOM 48 O TYR A 4 -10.657 1.887 -7.933 1.00 0.00 O ATOM 49 CB TYR A 4 -11.835 2.974 -10.356 1.00 0.00 C ATOM 50 CG TYR A 4 -13.109 3.008 -11.169 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.237 2.310 -10.756 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.183 3.738 -12.348 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.403 2.339 -11.498 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.345 3.771 -13.095 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.453 3.071 -12.665 1.00 0.00 C ATOM 56 OH TYR A 4 -16.612 3.101 -13.405 1.00 0.00 O ATOM 0 H TYR A 4 -10.094 4.517 -8.912 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.003 3.952 -8.844 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.050 3.496 -10.904 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.512 1.939 -10.245 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.202 1.736 -9.842 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.318 4.289 -12.687 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.271 1.790 -11.165 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.385 4.342 -14.011 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.480 3.663 -14.197 1.00 0.00 H new ATOM 66 N ARG A 5 -12.586 2.456 -6.927 1.00 0.00 N ATOM 67 CA ARG A 5 -12.425 1.507 -5.832 1.00 0.00 C ATOM 68 C ARG A 5 -13.378 0.327 -5.982 1.00 0.00 C ATOM 69 O ARG A 5 -14.313 0.368 -6.781 1.00 0.00 O ATOM 70 CB ARG A 5 -12.666 2.204 -4.492 1.00 0.00 C ATOM 71 CG ARG A 5 -14.137 2.390 -4.160 1.00 0.00 C ATOM 72 CD ARG A 5 -14.352 3.574 -3.230 1.00 0.00 C ATOM 73 NE ARG A 5 -15.718 4.085 -3.301 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.768 3.452 -2.789 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.606 2.290 -2.170 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.979 3.980 -2.894 1.00 0.00 N ATOM 0 H ARG A 5 -13.439 3.013 -6.880 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.404 1.127 -5.862 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.194 1.623 -3.700 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.179 3.179 -4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.703 2.541 -5.080 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.523 1.484 -3.693 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.130 3.275 -2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.653 4.370 -3.489 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.875 4.977 -3.770 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.675 1.882 -2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.413 1.805 -1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.106 4.874 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.784 3.492 -2.500 1.00 0.00 H new ATOM 90 N CYS A 6 -13.134 -0.725 -5.207 1.00 0.00 N ATOM 91 CA CYS A 6 -13.970 -1.919 -5.250 1.00 0.00 C ATOM 92 C CYS A 6 -14.632 -2.167 -3.898 1.00 0.00 C ATOM 93 O CYS A 6 -13.977 -2.581 -2.943 1.00 0.00 O ATOM 94 CB CYS A 6 -13.136 -3.137 -5.655 1.00 0.00 C ATOM 95 SG CYS A 6 -14.126 -4.600 -6.106 1.00 0.00 S ATOM 0 H CYS A 6 -12.363 -0.775 -4.541 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.751 -1.760 -5.993 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.503 -2.866 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.473 -3.400 -4.831 1.00 0.00 H new ATOM 100 N GLY A 7 -15.934 -1.906 -3.827 1.00 0.00 N ATOM 101 CA GLY A 7 -16.663 -2.105 -2.587 1.00 0.00 C ATOM 102 C GLY A 7 -16.740 -3.565 -2.185 1.00 0.00 C ATOM 103 O GLY A 7 -15.930 -4.381 -2.625 1.00 0.00 O ATOM 0 H GLY A 7 -16.497 -1.561 -4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.181 -1.538 -1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.672 -1.708 -2.695 1.00 0.00 H new ATOM 107 N VAL A 8 -17.718 -3.894 -1.346 1.00 0.00 N ATOM 108 CA VAL A 8 -17.900 -5.263 -0.882 1.00 0.00 C ATOM 109 C VAL A 8 -18.858 -6.029 -1.788 1.00 0.00 C ATOM 110 O VAL A 8 -18.959 -7.254 -1.707 1.00 0.00 O ATOM 111 CB VAL A 8 -18.438 -5.300 0.560 1.00 0.00 C ATOM 112 CG1 VAL A 8 -19.885 -4.833 0.602 1.00 0.00 C ATOM 113 CG2 VAL A 8 -18.304 -6.698 1.145 1.00 0.00 C ATOM 0 H VAL A 8 -18.397 -3.229 -0.974 1.00 0.00 H new ATOM 0 HA VAL A 8 -16.919 -5.738 -0.910 1.00 0.00 H new ATOM 0 HB VAL A 8 -17.843 -4.619 1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -20.248 -4.866 1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -19.949 -3.811 0.227 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.496 -5.487 -0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -18.689 -6.704 2.165 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -18.872 -7.403 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -17.254 -6.990 1.152 1.00 0.00 H new ATOM 123 N SER A 9 -19.560 -5.301 -2.650 1.00 0.00 N ATOM 124 CA SER A 9 -20.511 -5.914 -3.570 1.00 0.00 C ATOM 125 C SER A 9 -20.299 -5.408 -4.994 1.00 0.00 C ATOM 126 O SER A 9 -20.765 -6.019 -5.955 1.00 0.00 O ATOM 127 CB SER A 9 -21.945 -5.623 -3.122 1.00 0.00 C ATOM 128 OG SER A 9 -22.777 -6.756 -3.303 1.00 0.00 O ATOM 0 H SER A 9 -19.488 -4.287 -2.731 1.00 0.00 H new ATOM 0 HA SER A 9 -20.344 -6.991 -3.559 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.949 -5.330 -2.072 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.343 -4.782 -3.690 1.00 0.00 H new ATOM 0 HG SER A 9 -23.687 -6.544 -3.008 1.00 0.00 H new ATOM 134 N GLY A 10 -19.593 -4.289 -5.120 1.00 0.00 N ATOM 135 CA GLY A 10 -19.334 -3.722 -6.431 1.00 0.00 C ATOM 136 C GLY A 10 -17.864 -3.428 -6.659 1.00 0.00 C ATOM 137 O GLY A 10 -17.111 -3.210 -5.708 1.00 0.00 O ATOM 0 H GLY A 10 -19.196 -3.766 -4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.686 -4.413 -7.197 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.907 -2.802 -6.544 1.00 0.00 H new ATOM 141 N CYS A 11 -17.455 -3.421 -7.923 1.00 0.00 N ATOM 142 CA CYS A 11 -16.066 -3.149 -8.277 1.00 0.00 C ATOM 143 C CYS A 11 -15.977 -2.011 -9.288 1.00 0.00 C ATOM 144 O CYS A 11 -14.977 -1.867 -9.991 1.00 0.00 O ATOM 145 CB CYS A 11 -15.410 -4.408 -8.848 1.00 0.00 C ATOM 146 SG CYS A 11 -13.798 -4.809 -8.098 1.00 0.00 S ATOM 0 H CYS A 11 -18.066 -3.601 -8.720 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.536 -2.849 -7.373 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -16.085 -5.252 -8.707 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.278 -4.281 -9.922 1.00 0.00 H new ATOM 151 N HIS A 12 -17.031 -1.206 -9.353 1.00 0.00 N ATOM 152 CA HIS A 12 -17.079 -0.078 -10.276 1.00 0.00 C ATOM 153 C HIS A 12 -17.564 1.180 -9.564 1.00 0.00 C ATOM 154 O HIS A 12 -18.458 1.874 -10.049 1.00 0.00 O ATOM 155 CB HIS A 12 -17.999 -0.396 -11.456 1.00 0.00 C ATOM 156 CG HIS A 12 -17.337 -0.250 -12.790 1.00 0.00 C ATOM 157 ND1 HIS A 12 -16.057 0.046 -13.117 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 -18.008 -0.411 -13.984 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 -15.979 0.060 -14.488 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 -17.169 -0.220 -14.987 1.00 0.00 N flip ATOM 0 H HIS A 12 -17.865 -1.314 -8.776 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.071 0.100 -10.650 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.368 -1.416 -11.353 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.867 0.262 -11.417 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -15.293 0.225 -12.466 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -19.055 -0.655 -14.084 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.089 0.266 -15.064 1.00 0.00 H new ATOM 169 N LEU A 13 -16.975 1.464 -8.406 1.00 0.00 N ATOM 170 CA LEU A 13 -17.349 2.628 -7.624 1.00 0.00 C ATOM 171 C LEU A 13 -16.364 3.772 -7.842 1.00 0.00 C ATOM 172 O LEU A 13 -15.163 3.622 -7.620 1.00 0.00 O ATOM 173 CB LEU A 13 -17.397 2.255 -6.145 1.00 0.00 C ATOM 174 CG LEU A 13 -18.417 1.174 -5.785 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.746 -0.188 -5.711 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.104 1.506 -4.469 1.00 0.00 C ATOM 0 H LEU A 13 -16.234 0.899 -7.991 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.334 2.963 -7.949 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.407 1.916 -5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.620 3.151 -5.567 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.175 1.140 -6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.487 -0.945 -5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.302 -0.428 -6.677 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.967 -0.169 -4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.826 0.726 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.359 1.568 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.619 2.462 -4.559 1.00 0.00 H new ATOM 188 N LYS A 14 -16.881 4.914 -8.283 1.00 0.00 N ATOM 189 CA LYS A 14 -16.054 6.081 -8.536 1.00 0.00 C ATOM 190 C LYS A 14 -16.127 7.064 -7.372 1.00 0.00 C ATOM 191 O LYS A 14 -17.180 7.641 -7.099 1.00 0.00 O ATOM 192 CB LYS A 14 -16.502 6.765 -9.825 1.00 0.00 C ATOM 193 CG LYS A 14 -16.606 8.275 -9.711 1.00 0.00 C ATOM 194 CD LYS A 14 -17.690 8.826 -10.622 1.00 0.00 C ATOM 195 CE LYS A 14 -17.331 8.640 -12.088 1.00 0.00 C ATOM 196 NZ LYS A 14 -17.529 9.890 -12.871 1.00 0.00 N ATOM 0 H LYS A 14 -17.874 5.053 -8.472 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.020 5.753 -8.641 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -15.799 6.517 -10.620 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.472 6.364 -10.120 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -16.822 8.549 -8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -15.648 8.728 -9.967 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -18.634 8.324 -10.411 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -17.838 9.886 -10.414 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -16.292 8.321 -12.170 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.943 7.844 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -17.273 9.721 -13.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -18.526 10.181 -12.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -16.926 10.643 -12.482 1.00 0.00 H new ATOM 210 N ILE A 15 -15.002 7.250 -6.688 1.00 0.00 N ATOM 211 CA ILE A 15 -14.941 8.162 -5.554 1.00 0.00 C ATOM 212 C ILE A 15 -14.165 9.425 -5.910 1.00 0.00 C ATOM 213 O ILE A 15 -13.350 9.425 -6.832 1.00 0.00 O ATOM 214 CB ILE A 15 -14.284 7.496 -4.329 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.797 8.558 -3.341 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.133 6.601 -4.764 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.120 7.978 -2.119 1.00 0.00 C ATOM 0 H ILE A 15 -14.121 6.781 -6.900 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.969 8.426 -5.304 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.029 6.878 -3.829 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.101 9.225 -3.850 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.645 9.164 -3.024 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.680 6.139 -3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.508 5.825 -5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.385 7.198 -5.286 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.800 8.787 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.820 7.333 -1.587 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.252 7.395 -2.426 1.00 0.00 H new ATOM 229 N THR A 16 -14.425 10.503 -5.177 1.00 0.00 N ATOM 230 CA THR A 16 -13.750 11.772 -5.423 1.00 0.00 C ATOM 231 C THR A 16 -12.595 11.974 -4.447 1.00 0.00 C ATOM 232 O THR A 16 -12.748 11.786 -3.240 1.00 0.00 O ATOM 233 CB THR A 16 -14.740 12.932 -5.306 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.737 12.842 -6.309 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.086 14.292 -5.430 1.00 0.00 C ATOM 0 H THR A 16 -15.097 10.523 -4.410 1.00 0.00 H new ATOM 0 HA THR A 16 -13.346 11.748 -6.435 1.00 0.00 H new ATOM 0 HB THR A 16 -15.172 12.844 -4.309 1.00 0.00 H new ATOM 0 HG1 THR A 16 -15.859 11.904 -6.565 1.00 0.00 H new ATOM 0 HG21 THR A 16 -14.844 15.070 -5.338 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.345 14.413 -4.640 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.598 14.374 -6.401 1.00 0.00 H new ATOM 243 N CYS A 17 -11.439 12.360 -4.978 1.00 0.00 N ATOM 244 CA CYS A 17 -10.257 12.589 -4.155 1.00 0.00 C ATOM 245 C CYS A 17 -10.092 14.073 -3.843 1.00 0.00 C ATOM 246 O CYS A 17 -10.356 14.928 -4.689 1.00 0.00 O ATOM 247 CB CYS A 17 -9.006 12.064 -4.860 1.00 0.00 C ATOM 248 SG CYS A 17 -9.355 11.013 -6.308 1.00 0.00 S ATOM 0 H CYS A 17 -11.296 12.521 -5.975 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.389 12.049 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.398 12.911 -5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.411 11.495 -4.146 1.00 0.00 H new ATOM 253 N SER A 18 -9.653 14.371 -2.625 1.00 0.00 N ATOM 254 CA SER A 18 -9.452 15.752 -2.203 1.00 0.00 C ATOM 255 C SER A 18 -8.093 16.269 -2.663 1.00 0.00 C ATOM 256 O SER A 18 -7.234 15.495 -3.083 1.00 0.00 O ATOM 257 CB SER A 18 -9.563 15.863 -0.680 1.00 0.00 C ATOM 258 OG SER A 18 -10.899 16.117 -0.283 1.00 0.00 O ATOM 0 H SER A 18 -9.430 13.675 -1.913 1.00 0.00 H new ATOM 0 HA SER A 18 -10.228 16.363 -2.663 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.213 14.940 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.916 16.664 -0.323 1.00 0.00 H new ATOM 0 HG SER A 18 -10.943 16.182 0.694 1.00 0.00 H new ATOM 264 N ALA A 19 -7.905 17.582 -2.579 1.00 0.00 N ATOM 265 CA ALA A 19 -6.648 18.199 -2.986 1.00 0.00 C ATOM 266 C ALA A 19 -5.457 17.395 -2.476 1.00 0.00 C ATOM 267 O ALA A 19 -4.430 17.295 -3.146 1.00 0.00 O ATOM 268 CB ALA A 19 -6.575 19.632 -2.483 1.00 0.00 C ATOM 0 H ALA A 19 -8.606 18.238 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.610 18.208 -4.075 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.631 20.079 -2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.403 20.206 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.638 19.639 -1.395 1.00 0.00 H new ATOM 274 N GLU A 20 -5.604 16.823 -1.285 1.00 0.00 N ATOM 275 CA GLU A 20 -4.550 16.028 -0.682 1.00 0.00 C ATOM 276 C GLU A 20 -4.286 14.767 -1.498 1.00 0.00 C ATOM 277 O GLU A 20 -3.143 14.460 -1.836 1.00 0.00 O ATOM 278 CB GLU A 20 -4.945 15.657 0.745 1.00 0.00 C ATOM 279 CG GLU A 20 -4.043 16.264 1.804 1.00 0.00 C ATOM 280 CD GLU A 20 -4.176 17.773 1.889 1.00 0.00 C ATOM 281 OE1 GLU A 20 -5.221 18.250 2.376 1.00 0.00 O ATOM 282 OE2 GLU A 20 -3.233 18.476 1.467 1.00 0.00 O ATOM 0 H GLU A 20 -6.449 16.898 -0.719 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.633 16.618 -0.664 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.970 15.980 0.925 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.931 14.572 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.282 15.827 2.773 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.007 16.006 1.585 1.00 0.00 H new ATOM 289 N GLU A 21 -5.355 14.040 -1.812 1.00 0.00 N ATOM 290 CA GLU A 21 -5.244 12.813 -2.589 1.00 0.00 C ATOM 291 C GLU A 21 -5.624 13.057 -4.045 1.00 0.00 C ATOM 292 O GLU A 21 -6.767 13.397 -4.350 1.00 0.00 O ATOM 293 CB GLU A 21 -6.140 11.728 -1.991 1.00 0.00 C ATOM 294 CG GLU A 21 -5.726 11.296 -0.594 1.00 0.00 C ATOM 295 CD GLU A 21 -6.904 10.871 0.259 1.00 0.00 C ATOM 296 OE1 GLU A 21 -7.929 10.444 -0.315 1.00 0.00 O ATOM 297 OE2 GLU A 21 -6.803 10.963 1.500 1.00 0.00 O ATOM 0 H GLU A 21 -6.308 14.281 -1.539 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.207 12.480 -2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.166 12.093 -1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.131 10.859 -2.648 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.019 10.470 -0.668 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.205 12.118 -0.103 1.00 0.00 H new ATOM 304 N THR A 22 -4.659 12.882 -4.942 1.00 0.00 N ATOM 305 CA THR A 22 -4.895 13.085 -6.367 1.00 0.00 C ATOM 306 C THR A 22 -4.380 11.902 -7.180 1.00 0.00 C ATOM 307 O THR A 22 -4.390 11.929 -8.410 1.00 0.00 O ATOM 308 CB THR A 22 -4.219 14.373 -6.838 1.00 0.00 C ATOM 309 OG1 THR A 22 -4.208 14.446 -8.252 1.00 0.00 O ATOM 310 CG2 THR A 22 -2.790 14.509 -6.359 1.00 0.00 C ATOM 0 H THR A 22 -3.707 12.600 -4.708 1.00 0.00 H new ATOM 0 HA THR A 22 -5.971 13.168 -6.522 1.00 0.00 H new ATOM 0 HB THR A 22 -4.808 15.182 -6.406 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.597 13.627 -8.625 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.370 15.444 -6.729 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.770 14.508 -5.269 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.200 13.673 -6.734 1.00 0.00 H new ATOM 318 N PHE A 23 -3.926 10.865 -6.482 1.00 0.00 N ATOM 319 CA PHE A 23 -3.404 9.673 -7.137 1.00 0.00 C ATOM 320 C PHE A 23 -4.438 8.551 -7.142 1.00 0.00 C ATOM 321 O PHE A 23 -5.389 8.564 -6.360 1.00 0.00 O ATOM 322 CB PHE A 23 -2.133 9.205 -6.431 1.00 0.00 C ATOM 323 CG PHE A 23 -0.875 9.803 -6.993 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.750 10.032 -8.354 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.183 10.133 -6.161 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.408 10.582 -8.874 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.341 10.682 -6.675 1.00 0.00 C ATOM 328 CZ PHE A 23 1.454 10.906 -8.033 1.00 0.00 C ATOM 0 H PHE A 23 -3.910 10.827 -5.463 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.172 9.927 -8.171 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.203 9.456 -5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.070 8.119 -6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.565 9.778 -9.016 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.101 9.959 -5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.494 10.758 -9.936 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.158 10.936 -6.016 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.360 11.334 -8.437 1.00 0.00 H new ATOM 338 N CYS A 24 -4.241 7.580 -8.027 1.00 0.00 N ATOM 339 CA CYS A 24 -5.148 6.443 -8.137 1.00 0.00 C ATOM 340 C CYS A 24 -4.387 5.134 -7.954 1.00 0.00 C ATOM 341 O CYS A 24 -3.725 4.656 -8.875 1.00 0.00 O ATOM 342 CB CYS A 24 -5.853 6.453 -9.494 1.00 0.00 C ATOM 343 SG CYS A 24 -7.470 7.292 -9.486 1.00 0.00 S ATOM 0 H CYS A 24 -3.458 7.558 -8.681 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.898 6.525 -7.350 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.206 6.940 -10.224 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.991 5.424 -9.827 1.00 0.00 H new ATOM 348 N TYR A 25 -4.477 4.562 -6.758 1.00 0.00 N ATOM 349 CA TYR A 25 -3.785 3.316 -6.456 1.00 0.00 C ATOM 350 C TYR A 25 -4.739 2.126 -6.480 1.00 0.00 C ATOM 351 O TYR A 25 -5.845 2.187 -5.941 1.00 0.00 O ATOM 352 CB TYR A 25 -3.105 3.406 -5.088 1.00 0.00 C ATOM 353 CG TYR A 25 -4.034 3.115 -3.930 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.231 3.805 -3.785 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.713 2.150 -2.984 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.082 3.541 -2.729 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.560 1.881 -1.926 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.742 2.579 -1.802 1.00 0.00 C ATOM 359 OH TYR A 25 -6.587 2.315 -0.749 1.00 0.00 O ATOM 0 H TYR A 25 -5.022 4.941 -5.984 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.031 3.162 -7.228 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.271 2.705 -5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.686 4.405 -4.965 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.501 4.560 -4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.787 1.602 -3.077 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.009 4.086 -2.630 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.297 1.127 -1.199 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.512 2.488 -1.021 1.00 0.00 H new ATOM 369 N LYS A 26 -4.292 1.039 -7.103 1.00 0.00 N ATOM 370 CA LYS A 26 -5.088 -0.180 -7.195 1.00 0.00 C ATOM 371 C LYS A 26 -4.278 -1.376 -6.707 1.00 0.00 C ATOM 372 O LYS A 26 -3.478 -1.943 -7.453 1.00 0.00 O ATOM 373 CB LYS A 26 -5.548 -0.410 -8.636 1.00 0.00 C ATOM 374 CG LYS A 26 -4.635 0.218 -9.675 1.00 0.00 C ATOM 375 CD LYS A 26 -5.021 -0.208 -11.083 1.00 0.00 C ATOM 376 CE LYS A 26 -5.226 -1.712 -11.175 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.549 -2.126 -10.632 1.00 0.00 N ATOM 0 H LYS A 26 -3.379 0.978 -7.553 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.968 -0.068 -6.562 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.611 -1.482 -8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.553 -0.006 -8.756 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.684 1.304 -9.596 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.603 -0.070 -9.476 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.936 0.304 -11.381 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.243 0.097 -11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.146 -2.026 -12.216 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.433 -2.221 -10.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.409 -2.702 -9.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.106 -1.281 -10.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.058 -2.684 -11.346 1.00 0.00 H new ATOM 391 N TRP A 27 -4.478 -1.747 -5.447 1.00 0.00 N ATOM 392 CA TRP A 27 -3.757 -2.866 -4.855 1.00 0.00 C ATOM 393 C TRP A 27 -4.631 -4.114 -4.796 1.00 0.00 C ATOM 394 O TRP A 27 -5.832 -4.031 -4.548 1.00 0.00 O ATOM 395 CB TRP A 27 -3.279 -2.495 -3.450 1.00 0.00 C ATOM 396 CG TRP A 27 -2.824 -3.671 -2.641 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.589 -4.253 -2.662 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.598 -4.408 -1.688 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.548 -5.305 -1.782 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.769 -5.422 -1.171 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.912 -4.308 -1.219 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.211 -6.329 -0.211 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.349 -5.209 -0.266 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.501 -6.207 0.229 1.00 0.00 C ATOM 0 H TRP A 27 -5.135 -1.288 -4.816 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.894 -3.085 -5.484 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.459 -1.781 -3.531 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.088 -1.992 -2.921 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.764 -3.932 -3.281 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.740 -5.903 -1.610 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.573 -3.541 -1.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.559 -7.100 0.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.362 -5.142 0.103 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.873 -6.895 0.974 1.00 0.00 H new ATOM 415 N LEU A 28 -4.019 -5.272 -5.022 1.00 0.00 N ATOM 416 CA LEU A 28 -4.745 -6.537 -4.990 1.00 0.00 C ATOM 417 C LEU A 28 -3.965 -7.594 -4.216 1.00 0.00 C ATOM 418 O LEU A 28 -2.760 -7.755 -4.406 1.00 0.00 O ATOM 419 CB LEU A 28 -5.021 -7.032 -6.411 1.00 0.00 C ATOM 420 CG LEU A 28 -5.880 -8.296 -6.503 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.702 -8.478 -5.235 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.787 -8.236 -7.723 1.00 0.00 C ATOM 0 H LEU A 28 -3.024 -5.361 -5.229 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.694 -6.366 -4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.514 -6.235 -6.967 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.068 -7.222 -6.904 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.217 -9.155 -6.608 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.306 -9.381 -5.319 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.034 -8.567 -4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.355 -7.616 -5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.390 -9.142 -7.773 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.442 -7.368 -7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.180 -8.155 -8.624 1.00 0.00 H new ATOM 434 N ASN A 29 -4.662 -8.313 -3.341 1.00 0.00 N ATOM 435 CA ASN A 29 -4.037 -9.356 -2.537 1.00 0.00 C ATOM 436 C ASN A 29 -4.546 -10.734 -2.946 1.00 0.00 C ATOM 437 O ASN A 29 -5.717 -11.057 -2.749 1.00 0.00 O ATOM 438 CB ASN A 29 -4.310 -9.117 -1.051 1.00 0.00 C ATOM 439 CG ASN A 29 -3.380 -9.914 -0.158 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.100 -11.084 -0.419 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.894 -9.282 0.904 1.00 0.00 N ATOM 0 H ASN A 29 -5.660 -8.192 -3.171 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.961 -9.320 -2.710 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.200 -8.055 -0.830 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.343 -9.384 -0.826 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.262 -9.767 1.541 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.152 -8.312 1.082 1.00 0.00 H new ATOM 448 N LYS A 30 -3.659 -11.541 -3.518 1.00 0.00 N ATOM 449 CA LYS A 30 -4.016 -12.882 -3.956 1.00 0.00 C ATOM 450 C LYS A 30 -3.941 -13.870 -2.797 1.00 0.00 C ATOM 451 O LYS A 30 -3.885 -15.082 -3.004 1.00 0.00 O ATOM 452 CB LYS A 30 -3.086 -13.329 -5.084 1.00 0.00 C ATOM 453 CG LYS A 30 -3.573 -12.933 -6.468 1.00 0.00 C ATOM 454 CD LYS A 30 -3.300 -14.025 -7.489 1.00 0.00 C ATOM 455 CE LYS A 30 -4.227 -15.213 -7.296 1.00 0.00 C ATOM 456 NZ LYS A 30 -3.740 -16.421 -8.017 1.00 0.00 N ATOM 0 H LYS A 30 -2.686 -11.287 -3.689 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.042 -12.861 -4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.097 -12.900 -4.920 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.974 -14.413 -5.044 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.643 -12.726 -6.433 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.080 -12.012 -6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.426 -13.624 -8.495 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.264 -14.353 -7.404 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.315 -15.436 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.225 -14.956 -7.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.400 -17.209 -7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.680 -16.217 -9.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.799 -16.682 -7.661 1.00 0.00 H new ATOM 470 N ILE A 31 -3.940 -13.344 -1.576 1.00 0.00 N ATOM 471 CA ILE A 31 -3.871 -14.180 -0.384 1.00 0.00 C ATOM 472 C ILE A 31 -5.148 -14.070 0.443 1.00 0.00 C ATOM 473 O ILE A 31 -5.637 -15.062 0.981 1.00 0.00 O ATOM 474 CB ILE A 31 -2.668 -13.798 0.500 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.358 -14.186 -0.187 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.778 -14.466 1.862 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.007 -15.650 -0.037 1.00 0.00 C ATOM 0 H ILE A 31 -3.986 -12.343 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.752 -15.208 -0.727 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.672 -12.718 0.646 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.428 -13.944 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.549 -13.583 0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.921 -14.186 2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.696 -14.143 2.353 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.796 -15.549 1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.066 -15.853 -0.549 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.904 -15.893 1.021 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.797 -16.260 -0.474 1.00 0.00 H new ATOM 489 N SER A 32 -5.682 -12.856 0.540 1.00 0.00 N ATOM 490 CA SER A 32 -6.902 -12.617 1.303 1.00 0.00 C ATOM 491 C SER A 32 -8.058 -12.242 0.382 1.00 0.00 C ATOM 492 O SER A 32 -9.225 -12.361 0.756 1.00 0.00 O ATOM 493 CB SER A 32 -6.675 -11.508 2.332 1.00 0.00 C ATOM 494 OG SER A 32 -7.582 -11.622 3.414 1.00 0.00 O ATOM 0 H SER A 32 -5.289 -12.024 0.100 1.00 0.00 H new ATOM 0 HA SER A 32 -7.161 -13.540 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.652 -11.557 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.794 -10.535 1.855 1.00 0.00 H new ATOM 0 HG SER A 32 -7.415 -10.903 4.058 1.00 0.00 H new ATOM 500 N ASN A 33 -7.727 -11.789 -0.822 1.00 0.00 N ATOM 501 CA ASN A 33 -8.740 -11.397 -1.794 1.00 0.00 C ATOM 502 C ASN A 33 -9.166 -9.948 -1.579 1.00 0.00 C ATOM 503 O ASN A 33 -10.190 -9.507 -2.099 1.00 0.00 O ATOM 504 CB ASN A 33 -9.955 -12.318 -1.694 1.00 0.00 C ATOM 505 CG ASN A 33 -10.763 -12.353 -2.977 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.076 -12.272 -4.111 1.00 0.00 O flip ATOM 507 ND2 ASN A 33 -11.990 -12.453 -2.948 1.00 0.00 N flip ATOM 0 H ASN A 33 -6.766 -11.684 -1.148 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.307 -11.486 -2.790 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.623 -13.327 -1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.593 -11.985 -0.875 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.476 -12.512 -2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.520 -12.476 -3.819 1.00 0.00 H new ATOM 514 N GLU A 34 -8.371 -9.212 -0.807 1.00 0.00 N ATOM 515 CA GLU A 34 -8.665 -7.813 -0.521 1.00 0.00 C ATOM 516 C GLU A 34 -7.803 -6.890 -1.375 1.00 0.00 C ATOM 517 O GLU A 34 -6.608 -7.128 -1.552 1.00 0.00 O ATOM 518 CB GLU A 34 -8.435 -7.517 0.962 1.00 0.00 C ATOM 519 CG GLU A 34 -8.131 -6.056 1.252 1.00 0.00 C ATOM 520 CD GLU A 34 -8.615 -5.620 2.620 1.00 0.00 C ATOM 521 OE1 GLU A 34 -9.254 -6.440 3.313 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.354 -4.459 3.001 1.00 0.00 O ATOM 0 H GLU A 34 -7.519 -9.562 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.712 -7.630 -0.764 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.320 -7.814 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.609 -8.130 1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.056 -5.892 1.182 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.599 -5.433 0.490 1.00 0.00 H new ATOM 529 N ARG A 35 -8.416 -5.836 -1.903 1.00 0.00 N ATOM 530 CA ARG A 35 -7.704 -4.875 -2.739 1.00 0.00 C ATOM 531 C ARG A 35 -7.941 -3.449 -2.253 1.00 0.00 C ATOM 532 O ARG A 35 -9.052 -3.091 -1.865 1.00 0.00 O ATOM 533 CB ARG A 35 -8.148 -5.010 -4.197 1.00 0.00 C ATOM 534 CG ARG A 35 -9.560 -4.510 -4.453 1.00 0.00 C ATOM 535 CD ARG A 35 -10.441 -5.605 -5.034 1.00 0.00 C ATOM 536 NE ARG A 35 -11.354 -6.159 -4.040 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.336 -7.430 -3.652 1.00 0.00 C ATOM 538 NH1 ARG A 35 -10.456 -8.273 -4.175 1.00 0.00 N ATOM 539 NH2 ARG A 35 -12.200 -7.859 -2.740 1.00 0.00 N ATOM 0 H ARG A 35 -9.405 -5.625 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.638 -5.090 -2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.455 -4.457 -4.831 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.084 -6.057 -4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.994 -4.148 -3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.529 -3.664 -5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.015 -5.203 -5.869 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.813 -6.402 -5.433 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.044 -5.537 -3.620 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.791 -7.946 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.444 -9.248 -3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.878 -7.213 -2.336 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.185 -8.835 -2.443 1.00 0.00 H new ATOM 553 N TRP A 36 -6.887 -2.641 -2.279 1.00 0.00 N ATOM 554 CA TRP A 36 -6.975 -1.253 -1.844 1.00 0.00 C ATOM 555 C TRP A 36 -7.087 -0.318 -3.043 1.00 0.00 C ATOM 556 O TRP A 36 -6.084 0.196 -3.540 1.00 0.00 O ATOM 557 CB TRP A 36 -5.751 -0.881 -1.005 1.00 0.00 C ATOM 558 CG TRP A 36 -5.605 -1.713 0.233 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.592 -2.054 1.112 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.400 -2.306 0.731 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.075 -2.823 2.126 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.732 -2.992 1.915 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.072 -2.326 0.291 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.785 -3.689 2.663 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.135 -3.017 1.034 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.495 -3.690 2.209 1.00 0.00 C ATOM 0 H TRP A 36 -5.960 -2.924 -2.597 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.871 -1.144 -1.233 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.854 -0.990 -1.615 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.819 0.170 -0.722 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.628 -1.762 1.023 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.605 -3.206 2.909 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.785 -1.810 -0.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.060 -4.210 3.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.107 -3.039 0.704 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.738 -4.220 2.768 1.00 0.00 H new ATOM 577 N LEU A 37 -8.314 -0.103 -3.506 1.00 0.00 N ATOM 578 CA LEU A 37 -8.558 0.770 -4.648 1.00 0.00 C ATOM 579 C LEU A 37 -9.137 2.107 -4.199 1.00 0.00 C ATOM 580 O LEU A 37 -10.132 2.153 -3.475 1.00 0.00 O ATOM 581 CB LEU A 37 -9.511 0.096 -5.637 1.00 0.00 C ATOM 582 CG LEU A 37 -8.834 -0.770 -6.701 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.497 -2.142 -6.136 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.726 -0.899 -7.926 1.00 0.00 C ATOM 0 H LEU A 37 -9.155 -0.521 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.604 0.955 -5.141 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.212 -0.524 -5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.097 0.867 -6.137 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.905 -0.286 -7.002 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.016 -2.745 -6.906 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.821 -2.030 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.412 -2.635 -5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.230 -1.518 -8.674 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.671 -1.361 -7.641 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.917 0.090 -8.343 1.00 0.00 H new ATOM 596 N GLY A 38 -8.507 3.194 -4.632 1.00 0.00 N ATOM 597 CA GLY A 38 -8.973 4.516 -4.263 1.00 0.00 C ATOM 598 C GLY A 38 -7.957 5.597 -4.573 1.00 0.00 C ATOM 599 O GLY A 38 -7.030 5.382 -5.352 1.00 0.00 O ATOM 0 H GLY A 38 -7.682 3.182 -5.232 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.901 4.732 -4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.203 4.533 -3.198 1.00 0.00 H new ATOM 603 N CYS A 39 -8.133 6.765 -3.961 1.00 0.00 N ATOM 604 CA CYS A 39 -7.233 7.883 -4.175 1.00 0.00 C ATOM 605 C CYS A 39 -6.224 7.993 -3.035 1.00 0.00 C ATOM 606 O CYS A 39 -6.567 7.802 -1.869 1.00 0.00 O ATOM 607 CB CYS A 39 -8.036 9.174 -4.285 1.00 0.00 C ATOM 608 SG CYS A 39 -9.346 9.129 -5.551 1.00 0.00 S ATOM 0 H CYS A 39 -8.895 6.957 -3.311 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.685 7.715 -5.102 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.488 9.392 -3.317 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.355 9.995 -4.511 1.00 0.00 H new ATOM 613 N ALA A 40 -4.980 8.300 -3.383 1.00 0.00 N ATOM 614 CA ALA A 40 -3.920 8.434 -2.390 1.00 0.00 C ATOM 615 C ALA A 40 -3.038 9.641 -2.689 1.00 0.00 C ATOM 616 O ALA A 40 -2.820 9.992 -3.848 1.00 0.00 O ATOM 617 CB ALA A 40 -3.082 7.166 -2.337 1.00 0.00 C ATOM 0 H ALA A 40 -4.680 8.461 -4.345 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.386 8.589 -1.417 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.295 7.281 -1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.716 6.322 -2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.633 6.985 -3.314 1.00 0.00 H new ATOM 623 N LYS A 41 -2.533 10.273 -1.634 1.00 0.00 N ATOM 624 CA LYS A 41 -1.673 11.441 -1.783 1.00 0.00 C ATOM 625 C LYS A 41 -0.311 11.048 -2.346 1.00 0.00 C ATOM 626 O LYS A 41 0.433 11.894 -2.843 1.00 0.00 O ATOM 627 CB LYS A 41 -1.498 12.145 -0.435 1.00 0.00 C ATOM 628 CG LYS A 41 -1.878 11.280 0.756 1.00 0.00 C ATOM 629 CD LYS A 41 -0.974 10.064 0.872 1.00 0.00 C ATOM 630 CE LYS A 41 -1.731 8.860 1.413 1.00 0.00 C ATOM 631 NZ LYS A 41 -1.995 8.982 2.873 1.00 0.00 N ATOM 0 H LYS A 41 -2.705 9.996 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.150 12.125 -2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.459 12.458 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.106 13.050 -0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.815 11.870 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.914 10.956 0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.557 9.824 -0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.135 10.294 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.676 8.756 0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.156 7.954 1.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.512 8.143 3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.092 9.056 3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.565 9.833 3.053 1.00 0.00 H new ATOM 645 N THR A 42 0.009 9.762 -2.264 1.00 0.00 N ATOM 646 CA THR A 42 1.282 9.258 -2.764 1.00 0.00 C ATOM 647 C THR A 42 1.093 7.930 -3.491 1.00 0.00 C ATOM 648 O THR A 42 0.007 7.630 -3.984 1.00 0.00 O ATOM 649 CB THR A 42 2.275 9.087 -1.614 1.00 0.00 C ATOM 650 OG1 THR A 42 2.541 7.715 -1.380 1.00 0.00 O ATOM 651 CG2 THR A 42 1.793 9.689 -0.313 1.00 0.00 C ATOM 0 H THR A 42 -0.596 9.049 -1.856 1.00 0.00 H new ATOM 0 HA THR A 42 1.680 9.986 -3.471 1.00 0.00 H new ATOM 0 HB THR A 42 3.175 9.615 -1.929 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.180 7.627 -0.642 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.545 9.533 0.461 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.626 10.758 -0.446 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.860 9.211 -0.014 1.00 0.00 H new ATOM 659 N CYS A 43 2.160 7.139 -3.554 1.00 0.00 N ATOM 660 CA CYS A 43 2.112 5.843 -4.222 1.00 0.00 C ATOM 661 C CYS A 43 2.799 4.771 -3.383 1.00 0.00 C ATOM 662 O CYS A 43 3.838 5.018 -2.771 1.00 0.00 O ATOM 663 CB CYS A 43 2.772 5.932 -5.598 1.00 0.00 C ATOM 664 SG CYS A 43 2.893 4.337 -6.470 1.00 0.00 S ATOM 0 H CYS A 43 3.067 7.373 -3.151 1.00 0.00 H new ATOM 0 HA CYS A 43 1.065 5.564 -4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.206 6.630 -6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.773 6.348 -5.483 1.00 0.00 H new ATOM 669 N THR A 44 2.212 3.580 -3.361 1.00 0.00 N ATOM 670 CA THR A 44 2.766 2.467 -2.600 1.00 0.00 C ATOM 671 C THR A 44 2.841 1.208 -3.457 1.00 0.00 C ATOM 672 O THR A 44 2.651 0.096 -2.965 1.00 0.00 O ATOM 673 CB THR A 44 1.918 2.200 -1.355 1.00 0.00 C ATOM 674 OG1 THR A 44 2.707 1.643 -0.319 1.00 0.00 O ATOM 675 CG2 THR A 44 0.764 1.255 -1.611 1.00 0.00 C ATOM 0 H THR A 44 1.351 3.360 -3.862 1.00 0.00 H new ATOM 0 HA THR A 44 3.776 2.737 -2.292 1.00 0.00 H new ATOM 0 HB THR A 44 1.516 3.171 -1.065 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.146 1.481 0.468 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.203 1.108 -0.688 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.108 1.679 -2.371 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.149 0.296 -1.958 1.00 0.00 H new ATOM 683 N GLU A 45 3.120 1.392 -4.743 1.00 0.00 N ATOM 684 CA GLU A 45 3.221 0.277 -5.671 1.00 0.00 C ATOM 685 C GLU A 45 3.869 -0.930 -5.003 1.00 0.00 C ATOM 686 O GLU A 45 4.917 -0.815 -4.367 1.00 0.00 O ATOM 687 CB GLU A 45 4.029 0.697 -6.898 1.00 0.00 C ATOM 688 CG GLU A 45 3.318 0.428 -8.212 1.00 0.00 C ATOM 689 CD GLU A 45 4.126 -0.454 -9.143 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.372 -0.422 -9.059 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.512 -1.178 -9.956 1.00 0.00 O ATOM 0 H GLU A 45 3.280 2.307 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 45 2.216 -0.007 -5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.255 1.761 -6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.982 0.168 -6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.358 -0.047 -8.011 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.107 1.376 -8.707 1.00 0.00 H new ATOM 698 N ILE A 46 3.240 -2.091 -5.155 1.00 0.00 N ATOM 699 CA ILE A 46 3.749 -3.318 -4.572 1.00 0.00 C ATOM 700 C ILE A 46 3.628 -4.482 -5.551 1.00 0.00 C ATOM 701 O ILE A 46 2.614 -5.178 -5.580 1.00 0.00 O ATOM 702 CB ILE A 46 3.009 -3.676 -3.269 1.00 0.00 C ATOM 703 CG1 ILE A 46 3.165 -2.553 -2.242 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.530 -4.989 -2.707 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.905 -2.277 -1.450 1.00 0.00 C ATOM 0 H ILE A 46 2.373 -2.203 -5.680 1.00 0.00 H new ATOM 0 HA ILE A 46 4.801 -3.145 -4.344 1.00 0.00 H new ATOM 0 HB ILE A 46 1.949 -3.794 -3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.968 -2.812 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.468 -1.641 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.997 -5.228 -1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.372 -5.785 -3.435 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.595 -4.897 -2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.090 -1.469 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.104 -1.987 -2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.612 -3.176 -0.907 1.00 0.00 H new ATOM 717 N ASP A 47 4.669 -4.684 -6.351 1.00 0.00 N ATOM 718 CA ASP A 47 4.678 -5.760 -7.334 1.00 0.00 C ATOM 719 C ASP A 47 5.479 -6.956 -6.826 1.00 0.00 C ATOM 720 O ASP A 47 6.710 -6.955 -6.865 1.00 0.00 O ATOM 721 CB ASP A 47 5.265 -5.265 -8.656 1.00 0.00 C ATOM 722 CG ASP A 47 6.391 -4.270 -8.452 1.00 0.00 C ATOM 723 OD1 ASP A 47 7.008 -4.287 -7.367 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.653 -3.472 -9.377 1.00 0.00 O ATOM 0 H ASP A 47 5.517 -4.117 -6.338 1.00 0.00 H new ATOM 0 HA ASP A 47 3.648 -6.078 -7.497 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.635 -6.116 -9.227 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.477 -4.801 -9.249 1.00 0.00 H new ATOM 729 N THR A 48 4.771 -7.976 -6.355 1.00 0.00 N ATOM 730 CA THR A 48 5.408 -9.183 -5.844 1.00 0.00 C ATOM 731 C THR A 48 4.829 -10.421 -6.521 1.00 0.00 C ATOM 732 O THR A 48 4.614 -10.432 -7.732 1.00 0.00 O ATOM 733 CB THR A 48 5.222 -9.281 -4.328 1.00 0.00 C ATOM 734 OG1 THR A 48 3.872 -9.563 -4.006 1.00 0.00 O ATOM 735 CG2 THR A 48 5.614 -8.017 -3.595 1.00 0.00 C ATOM 0 H THR A 48 3.752 -7.990 -6.317 1.00 0.00 H new ATOM 0 HA THR A 48 6.474 -9.129 -6.067 1.00 0.00 H new ATOM 0 HB THR A 48 5.881 -10.088 -4.007 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.838 -10.263 -3.321 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.458 -8.154 -2.525 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.665 -7.798 -3.783 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.002 -7.187 -3.948 1.00 0.00 H new ATOM 743 N TRP A 49 4.575 -11.461 -5.734 1.00 0.00 N ATOM 744 CA TRP A 49 4.017 -12.696 -6.264 1.00 0.00 C ATOM 745 C TRP A 49 2.551 -12.841 -5.869 1.00 0.00 C ATOM 746 O TRP A 49 1.795 -13.571 -6.510 1.00 0.00 O ATOM 747 CB TRP A 49 4.815 -13.899 -5.761 1.00 0.00 C ATOM 748 CG TRP A 49 5.404 -13.700 -4.398 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.518 -12.976 -4.083 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.910 -14.235 -3.165 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.747 -13.029 -2.730 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.774 -13.796 -2.144 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.822 -15.043 -2.825 1.00 0.00 C ATOM 754 CZ2 TRP A 49 5.582 -14.138 -0.807 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.632 -15.383 -1.499 1.00 0.00 C ATOM 756 CH2 TRP A 49 4.508 -14.930 -0.504 1.00 0.00 C ATOM 0 H TRP A 49 4.747 -11.472 -4.729 1.00 0.00 H new ATOM 0 HA TRP A 49 4.081 -12.658 -7.351 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.165 -14.774 -5.743 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.618 -14.113 -6.467 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.130 -12.440 -4.794 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.516 -12.572 -2.241 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.141 -15.396 -3.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 6.256 -13.791 -0.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.795 -16.008 -1.225 1.00 0.00 H new ATOM 0 HH2 TRP A 49 4.332 -15.212 0.524 1.00 0.00 H new ATOM 767 N ASN A 50 2.157 -12.142 -4.810 1.00 0.00 N ATOM 768 CA ASN A 50 0.783 -12.194 -4.328 1.00 0.00 C ATOM 769 C ASN A 50 0.168 -10.799 -4.277 1.00 0.00 C ATOM 770 O ASN A 50 -1.035 -10.633 -4.473 1.00 0.00 O ATOM 771 CB ASN A 50 0.739 -12.829 -2.939 1.00 0.00 C ATOM 772 CG ASN A 50 1.999 -12.561 -2.141 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.715 -11.503 -2.504 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 2.323 -13.293 -1.206 1.00 0.00 N flip ATOM 0 H ASN A 50 2.771 -11.533 -4.269 1.00 0.00 H new ATOM 0 HA ASN A 50 0.203 -12.801 -5.023 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.122 -12.443 -2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.597 -13.905 -3.039 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.743 -14.095 -0.962 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.172 -13.097 -0.675 1.00 0.00 H new ATOM 781 N VAL A 51 1.001 -9.799 -4.009 1.00 0.00 N ATOM 782 CA VAL A 51 0.536 -8.419 -3.927 1.00 0.00 C ATOM 783 C VAL A 51 0.828 -7.662 -5.218 1.00 0.00 C ATOM 784 O VAL A 51 1.917 -7.769 -5.778 1.00 0.00 O ATOM 785 CB VAL A 51 1.194 -7.673 -2.752 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.892 -6.184 -2.825 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.731 -8.254 -1.425 1.00 0.00 C ATOM 0 H VAL A 51 2.001 -9.918 -3.845 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.541 -8.459 -3.767 1.00 0.00 H new ATOM 0 HB VAL A 51 2.274 -7.803 -2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.366 -5.675 -1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.279 -5.780 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.186 -6.029 -2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.206 -7.714 -0.606 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.352 -8.157 -1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.006 -9.307 -1.373 1.00 0.00 H new ATOM 797 N TYR A 52 -0.153 -6.897 -5.682 1.00 0.00 N ATOM 798 CA TYR A 52 0.001 -6.120 -6.906 1.00 0.00 C ATOM 799 C TYR A 52 -0.641 -4.745 -6.758 1.00 0.00 C ATOM 800 O TYR A 52 -1.850 -4.589 -6.938 1.00 0.00 O ATOM 801 CB TYR A 52 -0.618 -6.866 -8.089 1.00 0.00 C ATOM 802 CG TYR A 52 -0.716 -6.034 -9.349 1.00 0.00 C ATOM 803 CD1 TYR A 52 0.326 -6.004 -10.267 1.00 0.00 C ATOM 804 CD2 TYR A 52 -1.852 -5.282 -9.620 1.00 0.00 C ATOM 805 CE1 TYR A 52 0.238 -5.247 -11.419 1.00 0.00 C ATOM 806 CE2 TYR A 52 -1.947 -4.523 -10.770 1.00 0.00 C ATOM 807 CZ TYR A 52 -0.899 -4.509 -11.667 1.00 0.00 C ATOM 808 OH TYR A 52 -0.990 -3.754 -12.814 1.00 0.00 O ATOM 0 H TYR A 52 -1.062 -6.798 -5.230 1.00 0.00 H new ATOM 0 HA TYR A 52 1.066 -5.984 -7.093 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.024 -7.756 -8.297 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.615 -7.207 -7.811 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.219 -6.581 -10.077 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.674 -5.291 -8.920 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.057 -5.234 -12.123 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.837 -3.944 -10.966 1.00 0.00 H new ATOM 0 HH TYR A 52 -1.856 -3.296 -12.836 1.00 0.00 H new ATOM 818 N ASN A 53 0.177 -3.751 -6.429 1.00 0.00 N ATOM 819 CA ASN A 53 -0.304 -2.385 -6.258 1.00 0.00 C ATOM 820 C ASN A 53 0.263 -1.478 -7.344 1.00 0.00 C ATOM 821 O ASN A 53 1.478 -1.406 -7.531 1.00 0.00 O ATOM 822 CB ASN A 53 0.086 -1.857 -4.876 1.00 0.00 C ATOM 823 CG ASN A 53 -0.624 -0.564 -4.528 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.853 -0.497 -4.527 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.150 0.475 -4.230 1.00 0.00 N ATOM 0 H ASN A 53 1.179 -3.866 -6.275 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.391 -2.389 -6.342 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.148 -2.610 -4.123 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.164 -1.697 -4.843 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.271 1.372 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.165 0.375 -4.243 1.00 0.00 H new ATOM 832 N LYS A 54 -0.620 -0.793 -8.063 1.00 0.00 N ATOM 833 CA LYS A 54 -0.195 0.102 -9.135 1.00 0.00 C ATOM 834 C LYS A 54 -0.875 1.464 -9.031 1.00 0.00 C ATOM 835 O LYS A 54 -2.101 1.555 -8.958 1.00 0.00 O ATOM 836 CB LYS A 54 -0.497 -0.525 -10.497 1.00 0.00 C ATOM 837 CG LYS A 54 0.536 -0.192 -11.561 1.00 0.00 C ATOM 838 CD LYS A 54 1.166 -1.450 -12.136 1.00 0.00 C ATOM 839 CE LYS A 54 1.104 -1.458 -13.654 1.00 0.00 C ATOM 840 NZ LYS A 54 1.559 -2.757 -14.222 1.00 0.00 N ATOM 0 H LYS A 54 -1.630 -0.839 -7.925 1.00 0.00 H new ATOM 0 HA LYS A 54 0.880 0.252 -9.034 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.555 -1.608 -10.385 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.477 -0.187 -10.835 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.065 0.379 -12.361 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.312 0.441 -11.131 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.205 -1.519 -11.813 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.651 -2.328 -11.745 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.082 -1.259 -13.977 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.725 -0.653 -14.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.615 -2.682 -15.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.497 -2.993 -13.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.883 -3.504 -13.965 1.00 0.00 H new ATOM 854 N CYS A 55 -0.067 2.521 -9.028 1.00 0.00 N ATOM 855 CA CYS A 55 -0.578 3.879 -8.940 1.00 0.00 C ATOM 856 C CYS A 55 -0.574 4.549 -10.311 1.00 0.00 C ATOM 857 O CYS A 55 0.243 4.219 -11.171 1.00 0.00 O ATOM 858 CB CYS A 55 0.274 4.686 -7.962 1.00 0.00 C ATOM 859 SG CYS A 55 0.969 3.703 -6.594 1.00 0.00 S ATOM 0 H CYS A 55 0.949 2.458 -9.086 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.606 3.842 -8.581 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.091 5.155 -8.510 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.333 5.490 -7.546 1.00 0.00 H new ATOM 864 N CYS A 56 -1.490 5.493 -10.510 1.00 0.00 N ATOM 865 CA CYS A 56 -1.587 6.207 -11.779 1.00 0.00 C ATOM 866 C CYS A 56 -2.117 7.623 -11.572 1.00 0.00 C ATOM 867 O CYS A 56 -2.744 7.918 -10.554 1.00 0.00 O ATOM 868 CB CYS A 56 -2.491 5.444 -12.749 1.00 0.00 C ATOM 869 SG CYS A 56 -4.039 6.310 -13.167 1.00 0.00 S ATOM 0 H CYS A 56 -2.174 5.781 -9.810 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.586 6.276 -12.205 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -1.937 5.250 -13.668 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.736 4.475 -12.314 1.00 0.00 H new ATOM 874 N THR A 57 -1.859 8.495 -12.542 1.00 0.00 N ATOM 875 CA THR A 57 -2.308 9.881 -12.465 1.00 0.00 C ATOM 876 C THR A 57 -3.327 10.188 -13.558 1.00 0.00 C ATOM 877 O THR A 57 -3.183 11.161 -14.297 1.00 0.00 O ATOM 878 CB THR A 57 -1.117 10.833 -12.581 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.755 11.019 -13.938 1.00 0.00 O ATOM 880 CG2 THR A 57 0.111 10.349 -11.841 1.00 0.00 C ATOM 0 H THR A 57 -1.341 8.266 -13.391 1.00 0.00 H new ATOM 0 HA THR A 57 -2.788 10.026 -11.497 1.00 0.00 H new ATOM 0 HB THR A 57 -1.449 11.767 -12.128 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.460 11.521 -14.399 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.918 11.071 -11.965 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.121 10.242 -10.781 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.422 9.385 -12.243 1.00 0.00 H new ATOM 888 N THR A 58 -4.356 9.353 -13.653 1.00 0.00 N ATOM 889 CA THR A 58 -5.399 9.538 -14.657 1.00 0.00 C ATOM 890 C THR A 58 -6.776 9.245 -14.072 1.00 0.00 C ATOM 891 O THR A 58 -6.974 8.231 -13.403 1.00 0.00 O ATOM 892 CB THR A 58 -5.142 8.633 -15.862 1.00 0.00 C ATOM 893 OG1 THR A 58 -4.541 7.415 -15.456 1.00 0.00 O ATOM 894 CG2 THR A 58 -4.243 9.264 -16.903 1.00 0.00 C ATOM 0 H THR A 58 -4.491 8.543 -13.048 1.00 0.00 H new ATOM 0 HA THR A 58 -5.376 10.579 -14.981 1.00 0.00 H new ATOM 0 HB THR A 58 -6.122 8.460 -16.308 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.536 7.363 -14.477 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.101 8.569 -17.731 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.702 10.181 -17.273 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.277 9.497 -16.456 1.00 0.00 H new ATOM 902 N ASN A 59 -7.726 10.139 -14.329 1.00 0.00 N ATOM 903 CA ASN A 59 -9.084 9.974 -13.828 1.00 0.00 C ATOM 904 C ASN A 59 -9.527 8.518 -13.929 1.00 0.00 C ATOM 905 O ASN A 59 -9.043 7.770 -14.779 1.00 0.00 O ATOM 906 CB ASN A 59 -10.051 10.868 -14.608 1.00 0.00 C ATOM 907 CG ASN A 59 -11.450 10.287 -14.673 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.257 10.479 -13.763 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.744 9.573 -15.753 1.00 0.00 N ATOM 0 H ASN A 59 -7.579 10.984 -14.881 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.095 10.268 -12.778 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.090 11.852 -14.140 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.673 11.012 -15.620 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.670 9.158 -15.853 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.044 9.440 -16.483 1.00 0.00 H new ATOM 916 N LEU A 60 -10.448 8.122 -13.056 1.00 0.00 N ATOM 917 CA LEU A 60 -10.956 6.757 -13.045 1.00 0.00 C ATOM 918 C LEU A 60 -10.098 5.848 -13.920 1.00 0.00 C ATOM 919 O LEU A 60 -10.608 5.145 -14.790 1.00 0.00 O ATOM 920 CB LEU A 60 -12.406 6.729 -13.525 1.00 0.00 C ATOM 921 CG LEU A 60 -13.411 7.404 -12.590 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.817 7.316 -13.163 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.356 6.772 -11.207 1.00 0.00 C ATOM 0 H LEU A 60 -10.858 8.729 -12.346 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.912 6.387 -12.021 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -12.459 7.212 -14.501 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.706 5.691 -13.667 1.00 0.00 H new ATOM 0 HG LEU A 60 -13.145 8.457 -12.499 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.518 7.802 -12.484 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -14.847 7.814 -14.132 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -15.096 6.269 -13.284 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.077 7.263 -10.554 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.598 5.712 -11.282 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.354 6.888 -10.794 1.00 0.00 H new ATOM 935 N CYS A 61 -8.790 5.871 -13.682 1.00 0.00 N ATOM 936 CA CYS A 61 -7.858 5.052 -14.447 1.00 0.00 C ATOM 937 C CYS A 61 -7.509 3.776 -13.690 1.00 0.00 C ATOM 938 O CYS A 61 -7.082 2.786 -14.284 1.00 0.00 O ATOM 939 CB CYS A 61 -6.584 5.843 -14.753 1.00 0.00 C ATOM 940 SG CYS A 61 -5.045 4.972 -14.315 1.00 0.00 S ATOM 0 H CYS A 61 -8.352 6.449 -12.965 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.340 4.776 -15.385 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.564 6.082 -15.816 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.619 6.790 -14.214 1.00 0.00 H new ATOM 945 N ASN A 62 -7.694 3.806 -12.374 1.00 0.00 N ATOM 946 CA ASN A 62 -7.399 2.652 -11.535 1.00 0.00 C ATOM 947 C ASN A 62 -8.671 1.879 -11.205 1.00 0.00 C ATOM 948 O ASN A 62 -9.419 2.253 -10.302 1.00 0.00 O ATOM 949 CB ASN A 62 -6.710 3.098 -10.243 1.00 0.00 C ATOM 950 CG ASN A 62 -7.701 3.491 -9.165 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.416 4.485 -9.296 1.00 0.00 O ATOM 952 ND2 ASN A 62 -7.749 2.712 -8.091 1.00 0.00 N ATOM 0 H ASN A 62 -8.047 4.617 -11.866 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.729 1.994 -12.088 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.078 2.290 -9.874 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -6.056 3.943 -10.457 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.397 2.928 -7.333 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.138 1.898 -8.024 1.00 0.00 H new ATOM 959 N THR A 63 -8.911 0.801 -11.944 1.00 0.00 N ATOM 960 CA THR A 63 -10.093 -0.024 -11.730 1.00 0.00 C ATOM 961 C THR A 63 -9.773 -1.501 -11.935 1.00 0.00 C ATOM 962 O THR A 63 -10.441 -2.345 -11.300 1.00 0.00 O ATOM 963 CB THR A 63 -11.216 0.402 -12.676 1.00 0.00 C ATOM 964 OG1 THR A 63 -12.461 0.426 -12.000 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.364 -0.508 -13.877 1.00 0.00 C ATOM 966 OXT THR A 63 -8.857 -1.801 -12.729 1.00 0.00 O ATOM 0 H THR A 63 -8.302 0.479 -12.696 1.00 0.00 H new ATOM 0 HA THR A 63 -10.421 0.118 -10.700 1.00 0.00 H new ATOM 0 HB THR A 63 -10.937 1.396 -13.025 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.842 1.328 -12.048 1.00 0.00 H new ATOM 0 HG21 THR A 63 -12.178 -0.149 -14.507 1.00 0.00 H new ATOM 0 HG22 THR A 63 -10.436 -0.510 -14.449 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.585 -1.521 -13.541 1.00 0.00 H new