USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 256 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 19 SER OG : rot 59:sc= 0.675! USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -1.15! C(o=-5.2!,f=-0.47!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 94:sc= 0.334 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0674 USER MOD Single : A 11 GLN : amide:sc= -3.78 K(o=-3.8,f=-8.3!) USER MOD Single : A 12 ASN : amide:sc= -1.09 K(o=-1.1,f=-1.7) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.84 K(o=-0.84,f=-1.9) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= -2.75! (180deg=-4.44!) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.648 F(o=-1.7!,f=0.65) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.803 6.502 -3.916 1.00 0.00 N ATOM 20 CA VAL A 2 -10.429 6.109 -3.517 1.00 0.00 C ATOM 21 C VAL A 2 -10.442 5.516 -2.106 1.00 0.00 C ATOM 22 O VAL A 2 -11.396 5.679 -1.371 1.00 0.00 O ATOM 23 CB VAL A 2 -9.550 7.360 -3.545 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.094 6.961 -3.800 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.024 8.275 -4.676 1.00 0.00 C ATOM 0 HA VAL A 2 -10.040 5.357 -4.203 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.622 7.878 -2.589 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.470 7.854 -3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.754 6.298 -3.005 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.020 6.446 -4.758 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.403 9.170 -4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.945 7.749 -5.627 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.062 8.559 -4.504 1.00 0.00 H new ATOM 35 N TYR A 3 -9.386 4.838 -1.758 1.00 0.00 N ATOM 36 CA TYR A 3 -9.325 4.216 -0.406 1.00 0.00 C ATOM 37 C TYR A 3 -8.651 5.158 0.601 1.00 0.00 C ATOM 38 O TYR A 3 -8.493 6.336 0.348 1.00 0.00 O ATOM 39 CB TYR A 3 -8.524 2.915 -0.509 1.00 0.00 C ATOM 40 CG TYR A 3 -9.441 1.786 -0.980 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.444 1.311 -0.158 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.276 1.219 -2.226 1.00 0.00 C ATOM 43 CE1 TYR A 3 -11.261 0.280 -0.573 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.094 0.189 -2.641 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.095 -0.287 -1.819 1.00 0.00 C ATOM 46 OH TYR A 3 -11.913 -1.315 -2.235 1.00 0.00 O ATOM 0 H TYR A 3 -8.567 4.688 -2.346 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.338 4.016 -0.056 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.696 3.040 -1.207 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.090 2.665 0.459 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.590 1.750 0.818 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.500 1.584 -2.882 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.037 -0.086 0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.950 -0.249 -3.618 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.655 -1.593 -3.139 1.00 0.00 H new ATOM 56 N THR A 4 -8.269 4.610 1.724 1.00 0.00 N ATOM 57 CA THR A 4 -7.605 5.435 2.765 1.00 0.00 C ATOM 58 C THR A 4 -6.095 5.352 2.578 1.00 0.00 C ATOM 59 O THR A 4 -5.626 4.697 1.675 1.00 0.00 O ATOM 60 CB THR A 4 -7.982 4.872 4.143 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.080 3.467 3.950 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.388 5.312 4.560 1.00 0.00 C ATOM 0 H THR A 4 -8.390 3.626 1.962 1.00 0.00 H new ATOM 0 HA THR A 4 -7.923 6.475 2.687 1.00 0.00 H new ATOM 0 HB THR A 4 -7.256 5.199 4.887 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.226 3.045 4.179 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.624 4.896 5.540 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.429 6.400 4.608 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.113 4.953 3.830 1.00 0.00 H new ATOM 70 N ASP A 5 -5.359 6.022 3.413 1.00 0.00 N ATOM 71 CA ASP A 5 -3.897 5.945 3.294 1.00 0.00 C ATOM 72 C ASP A 5 -3.354 4.831 4.188 1.00 0.00 C ATOM 73 O ASP A 5 -3.931 4.514 5.210 1.00 0.00 O ATOM 74 CB ASP A 5 -3.322 7.264 3.759 1.00 0.00 C ATOM 75 CG ASP A 5 -4.402 8.344 3.684 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.107 8.338 2.689 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.463 9.115 4.629 1.00 0.00 O ATOM 0 H ASP A 5 -5.711 6.614 4.166 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.621 5.737 2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.954 7.173 4.781 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.471 7.542 3.137 1.00 0.00 H new ATOM 82 N CYS A 6 -2.254 4.273 3.791 1.00 0.00 N ATOM 83 CA CYS A 6 -1.632 3.213 4.601 1.00 0.00 C ATOM 84 C CYS A 6 -0.945 3.791 5.829 1.00 0.00 C ATOM 85 O CYS A 6 -0.726 4.982 5.925 1.00 0.00 O ATOM 86 CB CYS A 6 -0.542 2.573 3.756 1.00 0.00 C ATOM 87 SG CYS A 6 -0.549 2.865 1.984 1.00 0.00 S ATOM 0 H CYS A 6 -1.758 4.511 2.932 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.405 2.509 4.911 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.419 2.910 4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.589 1.496 3.915 1.00 0.00 H new ATOM 92 N THR A 7 -0.620 2.923 6.749 1.00 0.00 N ATOM 93 CA THR A 7 0.111 3.381 7.961 1.00 0.00 C ATOM 94 C THR A 7 1.146 2.348 8.366 1.00 0.00 C ATOM 95 O THR A 7 1.705 2.395 9.444 1.00 0.00 O ATOM 96 CB THR A 7 -0.881 3.610 9.107 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.702 2.452 9.121 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.834 4.766 8.796 1.00 0.00 C ATOM 0 H THR A 7 -0.828 1.925 6.713 1.00 0.00 H new ATOM 0 HA THR A 7 0.621 4.318 7.738 1.00 0.00 H new ATOM 0 HB THR A 7 -0.338 3.815 10.029 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.365 2.530 9.838 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.524 4.902 9.628 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.260 5.681 8.647 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.397 4.540 7.891 1.00 0.00 H new ATOM 106 N GLU A 8 1.371 1.438 7.484 1.00 0.00 N ATOM 107 CA GLU A 8 2.397 0.384 7.744 1.00 0.00 C ATOM 108 C GLU A 8 2.800 -0.311 6.449 1.00 0.00 C ATOM 109 O GLU A 8 2.315 0.019 5.390 1.00 0.00 O ATOM 110 CB GLU A 8 1.861 -0.633 8.764 1.00 0.00 C ATOM 111 CG GLU A 8 0.689 -1.407 8.167 1.00 0.00 C ATOM 112 CD GLU A 8 -0.083 -2.094 9.300 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.587 -2.709 10.115 1.00 0.00 O ATOM 114 OE2 GLU A 8 -1.294 -1.964 9.290 1.00 0.00 O ATOM 0 H GLU A 8 0.893 1.367 6.586 1.00 0.00 H new ATOM 0 HA GLU A 8 3.286 0.859 8.159 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.654 -1.323 9.052 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.543 -0.118 9.670 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.032 -0.732 7.619 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.051 -2.148 7.454 1.00 0.00 H new ATOM 121 N SER A 9 3.700 -1.246 6.552 1.00 0.00 N ATOM 122 CA SER A 9 4.134 -1.961 5.344 1.00 0.00 C ATOM 123 C SER A 9 3.251 -3.179 5.123 1.00 0.00 C ATOM 124 O SER A 9 2.549 -3.612 6.014 1.00 0.00 O ATOM 125 CB SER A 9 5.569 -2.413 5.555 1.00 0.00 C ATOM 126 OG SER A 9 6.044 -1.588 6.609 1.00 0.00 O ATOM 0 H SER A 9 4.147 -1.539 7.421 1.00 0.00 H new ATOM 0 HA SER A 9 4.061 -1.308 4.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.619 -3.469 5.822 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.164 -2.285 4.651 1.00 0.00 H new ATOM 0 HG SER A 9 6.975 -1.819 6.811 1.00 0.00 H new ATOM 132 N GLY A 10 3.306 -3.708 3.947 1.00 0.00 N ATOM 133 CA GLY A 10 2.474 -4.915 3.655 1.00 0.00 C ATOM 134 C GLY A 10 0.980 -4.568 3.559 1.00 0.00 C ATOM 135 O GLY A 10 0.141 -5.446 3.594 1.00 0.00 O ATOM 0 H GLY A 10 3.881 -3.370 3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.803 -5.366 2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.625 -5.659 4.437 1.00 0.00 H new ATOM 139 N GLN A 11 0.674 -3.305 3.445 1.00 0.00 N ATOM 140 CA GLN A 11 -0.768 -2.915 3.331 1.00 0.00 C ATOM 141 C GLN A 11 -1.287 -3.245 1.942 1.00 0.00 C ATOM 142 O GLN A 11 -0.642 -3.953 1.196 1.00 0.00 O ATOM 143 CB GLN A 11 -0.898 -1.422 3.583 1.00 0.00 C ATOM 144 CG GLN A 11 -0.570 -1.158 5.041 1.00 0.00 C ATOM 145 CD GLN A 11 -1.855 -0.913 5.814 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.653 -0.064 5.471 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.091 -1.632 6.866 1.00 0.00 N ATOM 0 H GLN A 11 1.343 -2.535 3.426 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.353 -3.467 4.066 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.221 -0.866 2.934 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.909 -1.084 3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.035 -2.008 5.464 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.088 -0.293 5.126 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.423 -2.346 7.156 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.945 -1.484 7.404 1.00 0.00 H new ATOM 156 N ASN A 12 -2.444 -2.737 1.609 1.00 0.00 N ATOM 157 CA ASN A 12 -2.977 -3.058 0.257 1.00 0.00 C ATOM 158 C ASN A 12 -3.947 -2.022 -0.273 1.00 0.00 C ATOM 159 O ASN A 12 -3.579 -1.207 -1.085 1.00 0.00 O ATOM 160 CB ASN A 12 -3.642 -4.446 0.299 1.00 0.00 C ATOM 161 CG ASN A 12 -2.938 -5.371 -0.695 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.728 -5.389 -0.794 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.660 -6.154 -1.448 1.00 0.00 N ATOM 0 H ASN A 12 -3.025 -2.135 2.192 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.134 -3.056 -0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.582 -4.861 1.305 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.700 -4.363 0.051 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.208 -6.778 -2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.677 -6.142 -1.368 1.00 0.00 H new ATOM 170 N LEU A 13 -5.148 -2.072 0.145 1.00 0.00 N ATOM 171 CA LEU A 13 -6.106 -1.123 -0.418 1.00 0.00 C ATOM 172 C LEU A 13 -5.898 0.232 0.202 1.00 0.00 C ATOM 173 O LEU A 13 -6.813 0.825 0.718 1.00 0.00 O ATOM 174 CB LEU A 13 -7.534 -1.604 -0.163 1.00 0.00 C ATOM 175 CG LEU A 13 -7.786 -2.870 -0.994 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.165 -3.436 -0.649 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.747 -2.540 -2.494 1.00 0.00 C ATOM 0 H LEU A 13 -5.512 -2.719 0.844 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.949 -1.052 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.678 -1.814 0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.248 -0.826 -0.434 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.010 -3.600 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.347 -4.335 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.202 -3.683 0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.930 -2.693 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.927 -3.447 -3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.517 -1.804 -2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.769 -2.134 -2.752 1.00 0.00 H new ATOM 189 N CYS A 14 -4.667 0.677 0.167 1.00 0.00 N ATOM 190 CA CYS A 14 -4.362 2.025 0.675 1.00 0.00 C ATOM 191 C CYS A 14 -3.720 2.846 -0.413 1.00 0.00 C ATOM 192 O CYS A 14 -3.887 2.579 -1.580 1.00 0.00 O ATOM 193 CB CYS A 14 -3.347 1.913 1.782 1.00 0.00 C ATOM 194 SG CYS A 14 -1.701 1.384 1.297 1.00 0.00 S ATOM 0 H CYS A 14 -3.868 0.156 -0.194 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.288 2.486 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.265 2.884 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.727 1.212 2.526 1.00 0.00 H new ATOM 199 N LEU A 15 -2.983 3.831 0.010 1.00 0.00 N ATOM 200 CA LEU A 15 -2.276 4.705 -0.955 1.00 0.00 C ATOM 201 C LEU A 15 -0.804 4.729 -0.642 1.00 0.00 C ATOM 202 O LEU A 15 -0.406 5.066 0.456 1.00 0.00 O ATOM 203 CB LEU A 15 -2.816 6.110 -0.828 1.00 0.00 C ATOM 204 CG LEU A 15 -4.305 6.090 -1.116 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.953 7.205 -0.336 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.526 6.287 -2.604 1.00 0.00 C ATOM 0 H LEU A 15 -2.840 4.068 0.992 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.429 4.324 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.631 6.496 0.174 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.306 6.775 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.743 5.137 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.026 7.208 -0.529 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.777 7.054 0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.526 8.160 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.595 6.274 -2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.107 7.245 -2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.036 5.484 -3.154 1.00 0.00 H new ATOM 218 N CYS A 16 -0.025 4.396 -1.617 1.00 0.00 N ATOM 219 CA CYS A 16 1.459 4.344 -1.381 1.00 0.00 C ATOM 220 C CYS A 16 2.175 5.495 -2.073 1.00 0.00 C ATOM 221 O CYS A 16 2.699 6.377 -1.425 1.00 0.00 O ATOM 222 CB CYS A 16 2.006 3.024 -1.907 1.00 0.00 C ATOM 223 SG CYS A 16 2.277 1.710 -0.690 1.00 0.00 S ATOM 0 H CYS A 16 -0.331 4.158 -2.561 1.00 0.00 H new ATOM 0 HA CYS A 16 1.635 4.429 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.318 2.649 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.953 3.224 -2.408 1.00 0.00 H new ATOM 228 N GLU A 17 2.189 5.470 -3.372 1.00 0.00 N ATOM 229 CA GLU A 17 2.914 6.541 -4.097 1.00 0.00 C ATOM 230 C GLU A 17 2.007 7.752 -4.333 1.00 0.00 C ATOM 231 O GLU A 17 1.307 7.827 -5.325 1.00 0.00 O ATOM 232 CB GLU A 17 3.395 5.990 -5.440 1.00 0.00 C ATOM 233 CG GLU A 17 4.304 4.786 -5.184 1.00 0.00 C ATOM 234 CD GLU A 17 4.890 4.300 -6.510 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.223 5.165 -7.302 1.00 0.00 O ATOM 236 OE2 GLU A 17 4.974 3.092 -6.654 1.00 0.00 O ATOM 0 H GLU A 17 1.737 4.766 -3.955 1.00 0.00 H new ATOM 0 HA GLU A 17 3.763 6.864 -3.495 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.544 5.696 -6.054 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.935 6.760 -5.992 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.106 5.061 -4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.739 3.985 -4.708 1.00 0.00 H new ATOM 243 N GLY A 18 2.034 8.672 -3.408 1.00 0.00 N ATOM 244 CA GLY A 18 1.218 9.908 -3.574 1.00 0.00 C ATOM 245 C GLY A 18 -0.270 9.640 -3.321 1.00 0.00 C ATOM 246 O GLY A 18 -0.710 9.602 -2.188 1.00 0.00 O ATOM 0 H GLY A 18 2.582 8.622 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.573 10.674 -2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.351 10.300 -4.582 1.00 0.00 H new ATOM 250 N SER A 19 -1.009 9.459 -4.389 1.00 0.00 N ATOM 251 CA SER A 19 -2.470 9.242 -4.259 1.00 0.00 C ATOM 252 C SER A 19 -2.887 8.031 -5.044 1.00 0.00 C ATOM 253 O SER A 19 -4.053 7.715 -5.180 1.00 0.00 O ATOM 254 CB SER A 19 -3.152 10.460 -4.814 1.00 0.00 C ATOM 255 OG SER A 19 -3.970 9.969 -5.862 1.00 0.00 O ATOM 0 H SER A 19 -0.655 9.454 -5.345 1.00 0.00 H new ATOM 0 HA SER A 19 -2.740 9.081 -3.215 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.746 10.963 -4.051 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.427 11.185 -5.184 1.00 0.00 H new ATOM 0 HG SER A 19 -4.600 9.309 -5.504 1.00 0.00 H new ATOM 261 N ASN A 20 -1.923 7.401 -5.538 1.00 0.00 N ATOM 262 CA ASN A 20 -2.168 6.161 -6.327 1.00 0.00 C ATOM 263 C ASN A 20 -2.367 4.963 -5.388 1.00 0.00 C ATOM 264 O ASN A 20 -1.585 4.746 -4.479 1.00 0.00 O ATOM 265 CB ASN A 20 -0.963 5.908 -7.226 1.00 0.00 C ATOM 266 CG ASN A 20 -0.626 7.191 -7.985 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.377 8.245 -7.811 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 0.322 7.247 -8.741 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.944 7.670 -5.446 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.068 6.286 -6.929 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.109 5.589 -6.629 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.180 5.102 -7.927 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.912 6.427 -8.881 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.529 8.114 -9.237 1.00 0.00 H new ATOM 275 N VAL A 21 -3.418 4.211 -5.624 1.00 0.00 N ATOM 276 CA VAL A 21 -3.680 3.034 -4.759 1.00 0.00 C ATOM 277 C VAL A 21 -2.732 1.907 -5.099 1.00 0.00 C ATOM 278 O VAL A 21 -2.347 1.734 -6.239 1.00 0.00 O ATOM 279 CB VAL A 21 -5.132 2.556 -4.958 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.226 1.022 -4.838 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.023 3.164 -3.886 1.00 0.00 C ATOM 0 H VAL A 21 -4.094 4.366 -6.372 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.527 3.325 -3.720 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.454 2.867 -5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.260 0.708 -4.982 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.597 0.558 -5.598 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.888 0.713 -3.849 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.049 2.824 -4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.672 2.853 -2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.988 4.251 -3.957 1.00 0.00 H new ATOM 291 N CYS A 22 -2.372 1.163 -4.103 1.00 0.00 N ATOM 292 CA CYS A 22 -1.478 -0.017 -4.372 1.00 0.00 C ATOM 293 C CYS A 22 -1.853 -1.183 -3.475 1.00 0.00 C ATOM 294 O CYS A 22 -1.609 -1.148 -2.289 1.00 0.00 O ATOM 295 CB CYS A 22 -0.039 0.372 -4.092 1.00 0.00 C ATOM 296 SG CYS A 22 0.840 1.304 -5.370 1.00 0.00 S ATOM 0 H CYS A 22 -2.643 1.304 -3.130 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.595 -0.315 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.022 0.961 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.524 -0.541 -3.895 1.00 0.00 H new ATOM 301 N GLY A 23 -2.413 -2.214 -4.054 1.00 0.00 N ATOM 302 CA GLY A 23 -2.834 -3.354 -3.206 1.00 0.00 C ATOM 303 C GLY A 23 -3.372 -4.507 -4.025 1.00 0.00 C ATOM 304 O GLY A 23 -2.640 -5.374 -4.426 1.00 0.00 O ATOM 0 H GLY A 23 -2.591 -2.311 -5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.986 -3.696 -2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.599 -3.020 -2.505 1.00 0.00 H new ATOM 308 N GLN A 24 -4.652 -4.505 -4.237 1.00 0.00 N ATOM 309 CA GLN A 24 -5.253 -5.611 -5.004 1.00 0.00 C ATOM 310 C GLN A 24 -4.503 -5.825 -6.308 1.00 0.00 C ATOM 311 O GLN A 24 -4.409 -4.939 -7.135 1.00 0.00 O ATOM 312 CB GLN A 24 -6.727 -5.281 -5.271 1.00 0.00 C ATOM 313 CG GLN A 24 -7.242 -6.119 -6.446 1.00 0.00 C ATOM 314 CD GLN A 24 -8.758 -6.297 -6.312 1.00 0.00 C ATOM 315 OE1 GLN A 24 -9.251 -7.395 -6.133 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.531 -5.248 -6.394 1.00 0.00 N ATOM 0 H GLN A 24 -5.302 -3.788 -3.913 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.186 -6.535 -4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.322 -5.483 -4.380 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.837 -4.220 -5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.003 -5.629 -7.390 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.749 -7.091 -6.458 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.124 -4.325 -6.544 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.542 -5.352 -6.308 1.00 0.00 H new ATOM 325 N GLY A 25 -3.986 -7.013 -6.460 1.00 0.00 N ATOM 326 CA GLY A 25 -3.196 -7.322 -7.674 1.00 0.00 C ATOM 327 C GLY A 25 -1.708 -7.175 -7.363 1.00 0.00 C ATOM 328 O GLY A 25 -0.877 -7.802 -7.989 1.00 0.00 O ATOM 0 H GLY A 25 -4.079 -7.780 -5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.410 -8.336 -8.012 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.477 -6.650 -8.485 1.00 0.00 H new ATOM 332 N ASN A 26 -1.407 -6.338 -6.397 1.00 0.00 N ATOM 333 CA ASN A 26 -0.007 -6.115 -6.026 1.00 0.00 C ATOM 334 C ASN A 26 0.163 -6.075 -4.487 1.00 0.00 C ATOM 335 O ASN A 26 -0.700 -6.509 -3.751 1.00 0.00 O ATOM 336 CB ASN A 26 0.362 -4.774 -6.600 1.00 0.00 C ATOM 337 CG ASN A 26 -0.850 -4.190 -7.329 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.595 -3.400 -6.783 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.086 -4.552 -8.561 1.00 0.00 N ATOM 0 H ASN A 26 -2.088 -5.805 -5.857 1.00 0.00 H new ATOM 0 HA ASN A 26 0.624 -6.919 -6.403 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.683 -4.101 -5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.201 -4.878 -7.288 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.891 -4.172 -9.059 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.465 -5.215 -9.026 1.00 0.00 H new ATOM 346 N LYS A 27 1.289 -5.561 -4.047 1.00 0.00 N ATOM 347 CA LYS A 27 1.534 -5.420 -2.576 1.00 0.00 C ATOM 348 C LYS A 27 2.285 -4.107 -2.321 1.00 0.00 C ATOM 349 O LYS A 27 2.778 -3.492 -3.247 1.00 0.00 O ATOM 350 CB LYS A 27 2.403 -6.605 -2.089 1.00 0.00 C ATOM 351 CG LYS A 27 2.215 -6.798 -0.580 1.00 0.00 C ATOM 352 CD LYS A 27 3.365 -7.671 -0.025 1.00 0.00 C ATOM 353 CE LYS A 27 4.549 -6.791 0.426 1.00 0.00 C ATOM 354 NZ LYS A 27 5.447 -7.558 1.335 1.00 0.00 N ATOM 0 H LYS A 27 2.048 -5.233 -4.644 1.00 0.00 H new ATOM 0 HA LYS A 27 0.585 -5.416 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.124 -7.515 -2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.453 -6.415 -2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.203 -5.831 -0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.254 -7.273 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.005 -8.264 0.816 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.698 -8.372 -0.790 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.108 -6.448 -0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.177 -5.902 0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.397 -7.135 1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.068 -7.529 2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.504 -8.546 1.015 1.00 0.00 H new ATOM 368 N CYS A 28 2.327 -3.676 -1.086 1.00 0.00 N ATOM 369 CA CYS A 28 3.133 -2.461 -0.774 1.00 0.00 C ATOM 370 C CYS A 28 4.023 -2.711 0.398 1.00 0.00 C ATOM 371 O CYS A 28 3.835 -3.627 1.159 1.00 0.00 O ATOM 372 CB CYS A 28 2.263 -1.281 -0.422 1.00 0.00 C ATOM 373 SG CYS A 28 1.966 -0.022 -1.687 1.00 0.00 S ATOM 0 H CYS A 28 1.847 -4.104 -0.294 1.00 0.00 H new ATOM 0 HA CYS A 28 3.711 -2.240 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.294 -1.666 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.709 -0.786 0.441 1.00 0.00 H new ATOM 378 N ILE A 29 4.954 -1.862 0.506 1.00 0.00 N ATOM 379 CA ILE A 29 5.935 -1.938 1.619 1.00 0.00 C ATOM 380 C ILE A 29 6.442 -0.535 1.937 1.00 0.00 C ATOM 381 O ILE A 29 6.857 0.189 1.053 1.00 0.00 O ATOM 382 CB ILE A 29 7.112 -2.797 1.171 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.731 -4.298 1.147 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.310 -2.574 2.106 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.288 -4.784 2.540 1.00 0.00 C ATOM 0 H ILE A 29 5.101 -1.085 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 29 5.465 -2.369 2.503 1.00 0.00 H new ATOM 0 HB ILE A 29 7.384 -2.500 0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.926 -4.460 0.430 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.583 -4.887 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.147 -3.191 1.779 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.602 -1.524 2.080 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.033 -2.848 3.124 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.027 -5.841 2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.103 -4.644 3.250 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.420 -4.211 2.866 1.00 0.00 H new ATOM 397 N LEU A 30 6.401 -0.171 3.187 1.00 0.00 N ATOM 398 CA LEU A 30 6.920 1.171 3.554 1.00 0.00 C ATOM 399 C LEU A 30 8.442 1.134 3.597 1.00 0.00 C ATOM 400 O LEU A 30 9.023 0.390 4.363 1.00 0.00 O ATOM 401 CB LEU A 30 6.400 1.582 4.944 1.00 0.00 C ATOM 402 CG LEU A 30 4.888 1.880 4.914 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.484 2.465 6.259 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.534 2.894 3.818 1.00 0.00 C ATOM 0 H LEU A 30 6.038 -0.733 3.956 1.00 0.00 H new ATOM 0 HA LEU A 30 6.580 1.891 2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.601 0.785 5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.939 2.464 5.290 1.00 0.00 H new ATOM 0 HG LEU A 30 4.359 0.950 4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.416 2.682 6.255 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.706 1.748 7.049 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.041 3.385 6.438 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.460 3.079 3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.065 3.828 4.001 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.825 2.496 2.846 1.00 0.00 H new ATOM 490 N ASN A 37 8.451 4.897 0.848 1.00 0.00 N ATOM 491 CA ASN A 37 7.343 3.964 0.452 1.00 0.00 C ATOM 492 C ASN A 37 7.578 3.339 -0.927 1.00 0.00 C ATOM 493 O ASN A 37 8.263 3.898 -1.760 1.00 0.00 O ATOM 494 CB ASN A 37 6.036 4.763 0.405 1.00 0.00 C ATOM 495 CG ASN A 37 5.797 5.420 1.766 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.574 5.549 2.199 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 6.720 5.822 2.445 1.00 0.00 N flip ATOM 0 HA ASN A 37 7.301 3.158 1.184 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.089 5.523 -0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.203 4.106 0.154 1.00 0.00 H new ATOM 0 HD21 ASN A 37 7.679 5.724 2.112 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.536 6.258 3.349 1.00 0.00 H new ATOM 504 N GLN A 38 6.993 2.176 -1.134 1.00 0.00 N ATOM 505 CA GLN A 38 7.114 1.521 -2.456 1.00 0.00 C ATOM 506 C GLN A 38 5.953 0.552 -2.679 1.00 0.00 C ATOM 507 O GLN A 38 5.362 0.066 -1.735 1.00 0.00 O ATOM 508 CB GLN A 38 8.430 0.750 -2.531 1.00 0.00 C ATOM 509 CG GLN A 38 8.562 0.113 -3.920 1.00 0.00 C ATOM 510 CD GLN A 38 10.020 0.186 -4.376 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.374 0.968 -5.234 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.896 -0.607 -3.827 1.00 0.00 N ATOM 0 H GLN A 38 6.444 1.666 -0.442 1.00 0.00 H new ATOM 0 HA GLN A 38 7.091 2.291 -3.228 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.269 1.420 -2.344 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.459 -0.020 -1.760 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.231 -0.925 -3.889 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.920 0.631 -4.632 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.605 -1.267 -3.105 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.873 -0.568 -4.119 1.00 0.00 H new ATOM 521 N CYS A 39 5.654 0.298 -3.928 1.00 0.00 N ATOM 522 CA CYS A 39 4.533 -0.633 -4.250 1.00 0.00 C ATOM 523 C CYS A 39 5.063 -1.908 -4.907 1.00 0.00 C ATOM 524 O CYS A 39 5.321 -1.927 -6.093 1.00 0.00 O ATOM 525 CB CYS A 39 3.596 0.058 -5.221 1.00 0.00 C ATOM 526 SG CYS A 39 2.707 1.516 -4.630 1.00 0.00 S ATOM 0 H CYS A 39 6.136 0.694 -4.735 1.00 0.00 H new ATOM 0 HA CYS A 39 4.015 -0.898 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.175 0.350 -6.097 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.859 -0.673 -5.555 1.00 0.00 H new ATOM 531 N VAL A 40 5.214 -2.952 -4.129 1.00 0.00 N ATOM 532 CA VAL A 40 5.729 -4.232 -4.727 1.00 0.00 C ATOM 533 C VAL A 40 4.604 -5.193 -5.040 1.00 0.00 C ATOM 534 O VAL A 40 3.664 -5.319 -4.312 1.00 0.00 O ATOM 535 CB VAL A 40 6.680 -4.889 -3.751 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.203 -4.588 -2.337 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.711 -6.412 -3.959 1.00 0.00 C ATOM 0 H VAL A 40 5.010 -2.980 -3.130 1.00 0.00 H new ATOM 0 HA VAL A 40 6.239 -3.988 -5.659 1.00 0.00 H new ATOM 0 HB VAL A 40 7.685 -4.498 -3.913 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.877 -5.054 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.193 -3.510 -2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.197 -4.984 -2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.402 -6.863 -3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.712 -6.821 -3.805 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.041 -6.634 -4.974 1.00 0.00 H new ATOM 547 N THR A 41 4.763 -5.867 -6.111 1.00 0.00 N ATOM 548 CA THR A 41 3.740 -6.849 -6.531 1.00 0.00 C ATOM 549 C THR A 41 3.614 -7.984 -5.504 1.00 0.00 C ATOM 550 O THR A 41 4.569 -8.331 -4.839 1.00 0.00 O ATOM 551 CB THR A 41 4.137 -7.429 -7.891 1.00 0.00 C ATOM 552 OG1 THR A 41 2.922 -7.898 -8.455 1.00 0.00 O ATOM 553 CG2 THR A 41 5.007 -8.678 -7.732 1.00 0.00 C ATOM 0 H THR A 41 5.568 -5.787 -6.733 1.00 0.00 H new ATOM 0 HA THR A 41 2.776 -6.345 -6.602 1.00 0.00 H new ATOM 0 HB THR A 41 4.672 -6.678 -8.473 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.099 -8.286 -9.337 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.271 -9.065 -8.716 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.915 -8.422 -7.187 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.455 -9.438 -7.180 1.00 0.00 H new ATOM 561 N GLY A 42 2.432 -8.541 -5.402 1.00 0.00 N ATOM 562 CA GLY A 42 2.218 -9.650 -4.423 1.00 0.00 C ATOM 563 C GLY A 42 0.837 -9.526 -3.767 1.00 0.00 C ATOM 564 O GLY A 42 -0.104 -9.068 -4.385 1.00 0.00 O ATOM 0 H GLY A 42 1.613 -8.278 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.302 -10.612 -4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.994 -9.623 -3.658 1.00 0.00 H new ATOM 568 N GLU A 43 0.749 -9.940 -2.525 1.00 0.00 N ATOM 569 CA GLU A 43 -0.559 -9.849 -1.801 1.00 0.00 C ATOM 570 C GLU A 43 -0.347 -9.306 -0.384 1.00 0.00 C ATOM 571 O GLU A 43 0.318 -9.923 0.424 1.00 0.00 O ATOM 572 CB GLU A 43 -1.184 -11.244 -1.715 1.00 0.00 C ATOM 573 CG GLU A 43 -1.252 -11.850 -3.124 1.00 0.00 C ATOM 574 CD GLU A 43 -2.272 -12.999 -3.158 1.00 0.00 C ATOM 575 OE1 GLU A 43 -3.149 -12.982 -2.311 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.116 -13.829 -4.038 1.00 0.00 O ATOM 0 H GLU A 43 1.520 -10.334 -1.985 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.219 -9.174 -2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.592 -11.882 -1.059 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.183 -11.183 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.534 -11.082 -3.845 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.269 -12.218 -3.418 1.00 0.00 H new ATOM 583 N GLY A 44 -0.926 -8.158 -0.119 1.00 0.00 N ATOM 584 CA GLY A 44 -0.767 -7.534 1.235 1.00 0.00 C ATOM 585 C GLY A 44 -2.106 -7.513 1.973 1.00 0.00 C ATOM 586 O GLY A 44 -3.119 -7.916 1.435 1.00 0.00 O ATOM 0 H GLY A 44 -1.498 -7.629 -0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.033 -8.093 1.816 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.385 -6.518 1.132 1.00 0.00 H new ATOM 590 N THR A 45 -2.087 -7.043 3.193 1.00 0.00 N ATOM 591 CA THR A 45 -3.352 -6.999 3.974 1.00 0.00 C ATOM 592 C THR A 45 -4.088 -5.635 3.747 1.00 0.00 C ATOM 593 O THR A 45 -3.488 -4.590 3.908 1.00 0.00 O ATOM 594 CB THR A 45 -3.008 -7.144 5.455 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.260 -7.161 6.124 1.00 0.00 O ATOM 596 CG2 THR A 45 -2.290 -5.902 5.988 1.00 0.00 C ATOM 0 H THR A 45 -1.259 -6.692 3.675 1.00 0.00 H new ATOM 0 HA THR A 45 -4.008 -7.807 3.650 1.00 0.00 H new ATOM 0 HB THR A 45 -2.381 -8.023 5.603 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.114 -7.255 7.089 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.060 -6.040 7.045 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.365 -5.750 5.432 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.933 -5.030 5.867 1.00 0.00 H new ATOM 604 N PRO A 46 -5.379 -5.663 3.375 1.00 0.00 N ATOM 605 CA PRO A 46 -6.141 -4.417 3.157 1.00 0.00 C ATOM 606 C PRO A 46 -6.198 -3.546 4.425 1.00 0.00 C ATOM 607 O PRO A 46 -6.208 -4.054 5.529 1.00 0.00 O ATOM 608 CB PRO A 46 -7.563 -4.884 2.799 1.00 0.00 C ATOM 609 CG PRO A 46 -7.558 -6.434 2.756 1.00 0.00 C ATOM 610 CD PRO A 46 -6.155 -6.902 3.139 1.00 0.00 C ATOM 0 HA PRO A 46 -5.675 -3.808 2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.280 -4.525 3.537 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.867 -4.476 1.835 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.298 -6.839 3.446 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.822 -6.790 1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.179 -7.527 4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.709 -7.500 2.344 1.00 0.00 H new ATOM 618 N GLU A 47 -6.233 -2.247 4.235 1.00 0.00 N ATOM 619 CA GLU A 47 -6.344 -1.341 5.396 1.00 0.00 C ATOM 620 C GLU A 47 -7.820 -1.150 5.843 1.00 0.00 C ATOM 621 O GLU A 47 -8.090 -1.064 7.025 1.00 0.00 O ATOM 622 CB GLU A 47 -5.729 0.027 5.047 1.00 0.00 C ATOM 623 CG GLU A 47 -5.473 0.799 6.337 1.00 0.00 C ATOM 624 CD GLU A 47 -5.348 2.291 6.015 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.228 2.580 4.836 1.00 0.00 O ATOM 626 OE2 GLU A 47 -5.383 3.055 6.964 1.00 0.00 O ATOM 0 H GLU A 47 -6.189 -1.788 3.325 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.801 -1.796 6.225 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.797 -0.108 4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.402 0.588 4.399 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.288 0.634 7.041 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.561 0.440 6.815 1.00 0.00 H new