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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00554 USER MOD Single : A 7 THR OG1 : rot 27:sc= 0.49! USER MOD Single : A 9 SER OG : rot 104:sc= 0.113 USER MOD Single : A 11 GLN : amide:sc=-5.47e-05 X(o=-5.5e-05,f=-0.084) USER MOD Single : A 12 ASN : amide:sc= -6.71! C(o=-6.7!,f=-14!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.924 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.274 F(o=-3.5!,f=-0.27) USER MOD Single : A 26 ASN : amide:sc= -1.82 K(o=-1.8,f=-2.6!) USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= -3.45! (180deg=-5.88!) USER MOD Single : A 37 ASN : amide:sc= -0.0496 K(o=-0.05,f=-1.4!) USER MOD Single : A 38 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0879 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.204 5.836 -3.244 1.00 0.00 N ATOM 20 CA VAL A 2 -12.067 6.008 -2.043 1.00 0.00 C ATOM 21 C VAL A 2 -11.393 5.425 -0.828 1.00 0.00 C ATOM 22 O VAL A 2 -11.954 5.350 0.246 1.00 0.00 O ATOM 23 CB VAL A 2 -13.363 5.260 -2.283 1.00 0.00 C ATOM 24 CG1 VAL A 2 -14.468 5.839 -1.395 1.00 0.00 C ATOM 25 CG2 VAL A 2 -13.765 5.403 -3.751 1.00 0.00 C ATOM 0 HA VAL A 2 -12.250 7.069 -1.874 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.222 4.207 -2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.398 5.298 -1.571 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.183 5.739 -0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.611 6.893 -1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.697 4.866 -3.927 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.903 6.458 -3.989 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.982 4.988 -4.385 1.00 0.00 H new ATOM 35 N TYR A 3 -10.210 5.037 -1.032 1.00 0.00 N ATOM 36 CA TYR A 3 -9.434 4.410 0.073 1.00 0.00 C ATOM 37 C TYR A 3 -8.666 5.451 0.877 1.00 0.00 C ATOM 38 O TYR A 3 -8.744 6.634 0.615 1.00 0.00 O ATOM 39 CB TYR A 3 -8.435 3.422 -0.516 1.00 0.00 C ATOM 40 CG TYR A 3 -9.156 2.496 -1.495 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.729 1.325 -1.053 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.223 2.808 -2.835 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.358 0.472 -1.937 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.850 1.956 -3.722 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.424 0.782 -3.279 1.00 0.00 C ATOM 46 OH TYR A 3 -11.056 -0.069 -4.165 1.00 0.00 O ATOM 0 H TYR A 3 -9.715 5.116 -1.921 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.138 3.907 0.736 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.635 3.958 -1.027 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.971 2.839 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.686 1.071 -0.004 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.782 3.726 -3.194 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.801 -0.444 -1.575 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.892 2.210 -4.771 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.009 0.306 -5.069 1.00 0.00 H new ATOM 56 N THR A 4 -7.933 4.966 1.844 1.00 0.00 N ATOM 57 CA THR A 4 -7.117 5.868 2.697 1.00 0.00 C ATOM 58 C THR A 4 -5.651 5.537 2.498 1.00 0.00 C ATOM 59 O THR A 4 -5.317 4.679 1.712 1.00 0.00 O ATOM 60 CB THR A 4 -7.501 5.635 4.158 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.448 4.227 4.334 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.949 6.009 4.396 1.00 0.00 C ATOM 0 H THR A 4 -7.867 3.976 2.078 1.00 0.00 H new ATOM 0 HA THR A 4 -7.294 6.910 2.430 1.00 0.00 H new ATOM 0 HB THR A 4 -6.851 6.212 4.815 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.684 4.004 5.259 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.202 5.836 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.097 7.062 4.156 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.591 5.399 3.761 1.00 0.00 H new ATOM 70 N ASP A 5 -4.800 6.213 3.193 1.00 0.00 N ATOM 71 CA ASP A 5 -3.372 5.918 3.026 1.00 0.00 C ATOM 72 C ASP A 5 -2.954 4.762 3.915 1.00 0.00 C ATOM 73 O ASP A 5 -3.555 4.501 4.939 1.00 0.00 O ATOM 74 CB ASP A 5 -2.569 7.146 3.413 1.00 0.00 C ATOM 75 CG ASP A 5 -3.408 8.403 3.178 1.00 0.00 C ATOM 76 OD1 ASP A 5 -3.385 8.866 2.050 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.022 8.830 4.141 1.00 0.00 O ATOM 0 H ASP A 5 -5.029 6.948 3.862 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.189 5.648 1.986 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.273 7.084 4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.652 7.193 2.825 1.00 0.00 H new ATOM 82 N CYS A 6 -1.927 4.094 3.501 1.00 0.00 N ATOM 83 CA CYS A 6 -1.404 2.990 4.302 1.00 0.00 C ATOM 84 C CYS A 6 -0.638 3.528 5.494 1.00 0.00 C ATOM 85 O CYS A 6 0.008 4.554 5.405 1.00 0.00 O ATOM 86 CB CYS A 6 -0.415 2.230 3.443 1.00 0.00 C ATOM 87 SG CYS A 6 -0.335 2.631 1.689 1.00 0.00 S ATOM 0 H CYS A 6 -1.427 4.274 2.630 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.229 2.363 4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.579 2.380 3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.642 1.168 3.533 1.00 0.00 H new ATOM 92 N THR A 7 -0.722 2.820 6.583 1.00 0.00 N ATOM 93 CA THR A 7 0.023 3.248 7.802 1.00 0.00 C ATOM 94 C THR A 7 1.082 2.221 8.133 1.00 0.00 C ATOM 95 O THR A 7 1.732 2.281 9.156 1.00 0.00 O ATOM 96 CB THR A 7 -0.962 3.401 8.968 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.192 3.184 10.140 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.004 2.280 8.964 1.00 0.00 C ATOM 0 H THR A 7 -1.271 1.967 6.684 1.00 0.00 H new ATOM 0 HA THR A 7 0.511 4.206 7.623 1.00 0.00 H new ATOM 0 HB THR A 7 -1.458 4.370 8.906 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.743 3.419 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.688 2.416 9.802 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.565 2.308 8.030 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.502 1.317 9.057 1.00 0.00 H new ATOM 106 N GLU A 8 1.235 1.312 7.240 1.00 0.00 N ATOM 107 CA GLU A 8 2.249 0.247 7.437 1.00 0.00 C ATOM 108 C GLU A 8 2.580 -0.453 6.133 1.00 0.00 C ATOM 109 O GLU A 8 1.933 -0.254 5.125 1.00 0.00 O ATOM 110 CB GLU A 8 1.707 -0.776 8.437 1.00 0.00 C ATOM 111 CG GLU A 8 2.517 -0.692 9.727 1.00 0.00 C ATOM 112 CD GLU A 8 2.037 -1.774 10.695 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.268 -2.605 10.242 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.466 -1.708 11.835 1.00 0.00 O ATOM 0 H GLU A 8 0.703 1.251 6.372 1.00 0.00 H new ATOM 0 HA GLU A 8 3.162 0.707 7.815 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.654 -0.581 8.641 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.770 -1.780 8.018 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.578 -0.823 9.513 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.402 0.293 10.179 1.00 0.00 H new ATOM 121 N SER A 9 3.591 -1.272 6.191 1.00 0.00 N ATOM 122 CA SER A 9 4.029 -1.993 4.995 1.00 0.00 C ATOM 123 C SER A 9 3.207 -3.260 4.807 1.00 0.00 C ATOM 124 O SER A 9 2.665 -3.802 5.749 1.00 0.00 O ATOM 125 CB SER A 9 5.485 -2.365 5.210 1.00 0.00 C ATOM 126 OG SER A 9 5.899 -1.531 6.282 1.00 0.00 O ATOM 0 H SER A 9 4.131 -1.466 7.034 1.00 0.00 H new ATOM 0 HA SER A 9 3.902 -1.372 4.108 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.594 -3.420 5.460 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.079 -2.187 4.314 1.00 0.00 H new ATOM 0 HG SER A 9 5.950 -2.059 7.106 1.00 0.00 H new ATOM 132 N GLY A 10 3.136 -3.703 3.592 1.00 0.00 N ATOM 133 CA GLY A 10 2.366 -4.957 3.313 1.00 0.00 C ATOM 134 C GLY A 10 0.872 -4.671 3.049 1.00 0.00 C ATOM 135 O GLY A 10 0.116 -5.576 2.762 1.00 0.00 O ATOM 0 H GLY A 10 3.570 -3.263 2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.797 -5.462 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.461 -5.637 4.160 1.00 0.00 H new ATOM 139 N GLN A 11 0.479 -3.426 3.152 1.00 0.00 N ATOM 140 CA GLN A 11 -0.967 -3.089 2.906 1.00 0.00 C ATOM 141 C GLN A 11 -1.294 -3.215 1.413 1.00 0.00 C ATOM 142 O GLN A 11 -0.460 -3.642 0.639 1.00 0.00 O ATOM 143 CB GLN A 11 -1.217 -1.648 3.360 1.00 0.00 C ATOM 144 CG GLN A 11 -2.188 -1.652 4.541 1.00 0.00 C ATOM 145 CD GLN A 11 -1.553 -2.389 5.720 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.051 -3.400 6.174 1.00 0.00 O ATOM 147 NE2 GLN A 11 -0.455 -1.919 6.246 1.00 0.00 N ATOM 0 H GLN A 11 1.080 -2.637 3.391 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.601 -3.778 3.464 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.277 -1.177 3.649 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.628 -1.062 2.538 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.434 -0.629 4.827 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.122 -2.136 4.256 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.032 -1.071 5.870 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.020 -2.400 7.033 1.00 0.00 H new ATOM 156 N ASN A 12 -2.507 -2.849 1.024 1.00 0.00 N ATOM 157 CA ASN A 12 -2.856 -2.982 -0.424 1.00 0.00 C ATOM 158 C ASN A 12 -3.804 -1.903 -0.915 1.00 0.00 C ATOM 159 O ASN A 12 -3.417 -1.043 -1.664 1.00 0.00 O ATOM 160 CB ASN A 12 -3.492 -4.356 -0.654 1.00 0.00 C ATOM 161 CG ASN A 12 -2.452 -5.451 -0.412 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.966 -5.633 0.685 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.089 -6.206 -1.409 1.00 0.00 N ATOM 0 H ASN A 12 -3.240 -2.478 1.629 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.932 -2.870 -0.991 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.340 -4.492 0.017 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.876 -4.424 -1.672 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.400 -6.945 -1.265 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.493 -6.059 -2.334 1.00 0.00 H new ATOM 170 N LEU A 13 -5.012 -1.967 -0.517 1.00 0.00 N ATOM 171 CA LEU A 13 -5.964 -0.965 -1.020 1.00 0.00 C ATOM 172 C LEU A 13 -5.772 0.353 -0.291 1.00 0.00 C ATOM 173 O LEU A 13 -6.704 0.921 0.229 1.00 0.00 O ATOM 174 CB LEU A 13 -7.406 -1.467 -0.812 1.00 0.00 C ATOM 175 CG LEU A 13 -7.806 -2.441 -1.941 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.193 -3.047 -1.617 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.885 -1.692 -3.295 1.00 0.00 C ATOM 0 H LEU A 13 -5.390 -2.659 0.129 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.784 -0.811 -2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.488 -1.966 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.093 -0.621 -0.793 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.056 -3.229 -2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.483 -3.736 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.143 -3.584 -0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.931 -2.248 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.168 -2.391 -4.082 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.630 -0.899 -3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.913 -1.258 -3.528 1.00 0.00 H new ATOM 189 N CYS A 14 -4.546 0.795 -0.254 1.00 0.00 N ATOM 190 CA CYS A 14 -4.256 2.108 0.369 1.00 0.00 C ATOM 191 C CYS A 14 -3.653 3.041 -0.655 1.00 0.00 C ATOM 192 O CYS A 14 -3.846 2.878 -1.841 1.00 0.00 O ATOM 193 CB CYS A 14 -3.210 1.901 1.434 1.00 0.00 C ATOM 194 SG CYS A 14 -1.603 1.322 0.865 1.00 0.00 S ATOM 0 H CYS A 14 -3.736 0.302 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.179 2.525 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.067 2.844 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.596 1.184 2.159 1.00 0.00 H new ATOM 199 N LEU A 15 -2.934 4.006 -0.160 1.00 0.00 N ATOM 200 CA LEU A 15 -2.210 4.934 -1.059 1.00 0.00 C ATOM 201 C LEU A 15 -0.755 4.898 -0.709 1.00 0.00 C ATOM 202 O LEU A 15 -0.395 5.058 0.440 1.00 0.00 O ATOM 203 CB LEU A 15 -2.706 6.352 -0.871 1.00 0.00 C ATOM 204 CG LEU A 15 -4.205 6.383 -1.057 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.776 7.485 -0.190 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.507 6.657 -2.514 1.00 0.00 C ATOM 0 H LEU A 15 -2.818 4.191 0.836 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.376 4.628 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.443 6.713 0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.225 7.016 -1.589 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.650 5.430 -0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.858 7.521 -0.313 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.536 7.287 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.345 8.441 -0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.586 6.682 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.079 7.618 -2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.074 5.869 -3.130 1.00 0.00 H new ATOM 218 N CYS A 16 0.056 4.696 -1.694 1.00 0.00 N ATOM 219 CA CYS A 16 1.544 4.635 -1.398 1.00 0.00 C ATOM 220 C CYS A 16 2.271 5.792 -2.067 1.00 0.00 C ATOM 221 O CYS A 16 3.113 6.421 -1.455 1.00 0.00 O ATOM 222 CB CYS A 16 2.134 3.292 -1.853 1.00 0.00 C ATOM 223 SG CYS A 16 1.613 1.821 -0.917 1.00 0.00 S ATOM 0 H CYS A 16 -0.212 4.571 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 16 1.681 4.720 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.872 3.141 -2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.221 3.362 -1.803 1.00 0.00 H new ATOM 228 N GLU A 17 1.936 6.058 -3.297 1.00 0.00 N ATOM 229 CA GLU A 17 2.586 7.203 -3.992 1.00 0.00 C ATOM 230 C GLU A 17 1.636 8.406 -4.025 1.00 0.00 C ATOM 231 O GLU A 17 0.581 8.349 -4.623 1.00 0.00 O ATOM 232 CB GLU A 17 2.927 6.801 -5.429 1.00 0.00 C ATOM 233 CG GLU A 17 2.987 5.280 -5.530 1.00 0.00 C ATOM 234 CD GLU A 17 3.693 4.893 -6.831 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.083 5.114 -7.864 1.00 0.00 O ATOM 236 OE2 GLU A 17 4.804 4.402 -6.718 1.00 0.00 O ATOM 0 H GLU A 17 1.250 5.540 -3.846 1.00 0.00 H new ATOM 0 HA GLU A 17 3.495 7.472 -3.454 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.176 7.193 -6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.884 7.234 -5.722 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.522 4.867 -4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.981 4.862 -5.509 1.00 0.00 H new ATOM 243 N GLY A 18 2.026 9.465 -3.377 1.00 0.00 N ATOM 244 CA GLY A 18 1.166 10.685 -3.375 1.00 0.00 C ATOM 245 C GLY A 18 -0.296 10.337 -3.052 1.00 0.00 C ATOM 246 O GLY A 18 -0.664 10.206 -1.901 1.00 0.00 O ATOM 0 H GLY A 18 2.896 9.542 -2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.543 11.397 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.220 11.172 -4.349 1.00 0.00 H new ATOM 250 N SER A 19 -1.095 10.194 -4.085 1.00 0.00 N ATOM 251 CA SER A 19 -2.537 9.901 -3.882 1.00 0.00 C ATOM 252 C SER A 19 -2.961 8.752 -4.753 1.00 0.00 C ATOM 253 O SER A 19 -4.121 8.411 -4.866 1.00 0.00 O ATOM 254 CB SER A 19 -3.303 11.134 -4.268 1.00 0.00 C ATOM 255 OG SER A 19 -4.173 10.708 -5.302 1.00 0.00 O ATOM 0 H SER A 19 -0.802 10.269 -5.059 1.00 0.00 H new ATOM 0 HA SER A 19 -2.728 9.630 -2.843 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.860 11.535 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.635 11.923 -4.613 1.00 0.00 H new ATOM 0 HG SER A 19 -4.746 9.985 -4.970 1.00 0.00 H new ATOM 261 N ASN A 20 -2.008 8.205 -5.352 1.00 0.00 N ATOM 262 CA ASN A 20 -2.259 7.030 -6.233 1.00 0.00 C ATOM 263 C ASN A 20 -2.396 5.749 -5.392 1.00 0.00 C ATOM 264 O ASN A 20 -1.584 5.480 -4.508 1.00 0.00 O ATOM 265 CB ASN A 20 -1.094 6.882 -7.208 1.00 0.00 C ATOM 266 CG ASN A 20 -1.376 7.718 -8.461 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.116 7.313 -9.338 1.00 0.00 O ATOM 268 ND2 ASN A 20 -0.811 8.887 -8.583 1.00 0.00 N ATOM 0 H ASN A 20 -1.034 8.502 -5.290 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.187 7.185 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.167 7.211 -6.738 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.961 5.834 -7.478 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.990 9.456 -9.410 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.190 9.232 -7.851 1.00 0.00 H new ATOM 275 N VAL A 21 -3.426 4.985 -5.675 1.00 0.00 N ATOM 276 CA VAL A 21 -3.631 3.735 -4.909 1.00 0.00 C ATOM 277 C VAL A 21 -2.530 2.762 -5.203 1.00 0.00 C ATOM 278 O VAL A 21 -1.953 2.764 -6.272 1.00 0.00 O ATOM 279 CB VAL A 21 -4.989 3.108 -5.273 1.00 0.00 C ATOM 280 CG1 VAL A 21 -4.922 1.566 -5.239 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.031 3.546 -4.260 1.00 0.00 C ATOM 0 H VAL A 21 -4.121 5.178 -6.396 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.621 3.973 -3.845 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.249 3.437 -6.279 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.896 1.154 -5.501 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.177 1.218 -5.955 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.645 1.236 -4.238 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.994 3.104 -4.515 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.732 3.217 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.116 4.633 -4.272 1.00 0.00 H new ATOM 291 N CYS A 22 -2.257 1.949 -4.248 1.00 0.00 N ATOM 292 CA CYS A 22 -1.190 0.959 -4.441 1.00 0.00 C ATOM 293 C CYS A 22 -1.458 -0.295 -3.618 1.00 0.00 C ATOM 294 O CYS A 22 -1.391 -0.265 -2.407 1.00 0.00 O ATOM 295 CB CYS A 22 0.084 1.595 -3.994 1.00 0.00 C ATOM 296 SG CYS A 22 1.429 1.694 -5.185 1.00 0.00 S ATOM 0 H CYS A 22 -2.724 1.925 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.137 0.660 -5.488 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.145 2.607 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.446 1.047 -3.124 1.00 0.00 H new ATOM 301 N GLY A 23 -1.722 -1.384 -4.296 1.00 0.00 N ATOM 302 CA GLY A 23 -2.056 -2.631 -3.567 1.00 0.00 C ATOM 303 C GLY A 23 -2.870 -3.850 -4.004 1.00 0.00 C ATOM 304 O GLY A 23 -2.466 -4.975 -3.788 1.00 0.00 O ATOM 0 H GLY A 23 -1.719 -1.457 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.090 -3.041 -3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.547 -2.289 -2.656 1.00 0.00 H new ATOM 308 N GLN A 24 -4.007 -3.606 -4.607 1.00 0.00 N ATOM 309 CA GLN A 24 -4.840 -4.731 -5.057 1.00 0.00 C ATOM 310 C GLN A 24 -4.051 -5.626 -5.994 1.00 0.00 C ATOM 311 O GLN A 24 -3.389 -5.159 -6.898 1.00 0.00 O ATOM 312 CB GLN A 24 -6.061 -4.172 -5.786 1.00 0.00 C ATOM 313 CG GLN A 24 -7.073 -5.290 -6.013 1.00 0.00 C ATOM 314 CD GLN A 24 -7.973 -5.422 -4.782 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.478 -5.167 -3.602 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -9.136 -5.760 -4.884 1.00 0.00 N flip ATOM 0 H GLN A 24 -4.382 -2.677 -4.800 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.154 -5.321 -4.196 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.513 -3.371 -5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.761 -3.739 -6.740 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.675 -5.076 -6.896 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.555 -6.231 -6.201 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.530 -5.961 -5.803 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.718 -5.843 -4.050 1.00 0.00 H new ATOM 325 N GLY A 25 -4.135 -6.899 -5.757 1.00 0.00 N ATOM 326 CA GLY A 25 -3.388 -7.844 -6.613 1.00 0.00 C ATOM 327 C GLY A 25 -1.899 -7.789 -6.282 1.00 0.00 C ATOM 328 O GLY A 25 -1.178 -8.738 -6.520 1.00 0.00 O ATOM 0 H GLY A 25 -4.686 -7.323 -5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.764 -8.856 -6.464 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.544 -7.597 -7.663 1.00 0.00 H new ATOM 332 N ASN A 26 -1.464 -6.674 -5.728 1.00 0.00 N ATOM 333 CA ASN A 26 -0.040 -6.534 -5.392 1.00 0.00 C ATOM 334 C ASN A 26 0.156 -6.518 -3.869 1.00 0.00 C ATOM 335 O ASN A 26 -0.644 -7.049 -3.128 1.00 0.00 O ATOM 336 CB ASN A 26 0.445 -5.226 -5.991 1.00 0.00 C ATOM 337 CG ASN A 26 -0.619 -4.668 -6.937 1.00 0.00 C ATOM 338 OD1 ASN A 26 -0.982 -5.287 -7.918 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.144 -3.500 -6.681 1.00 0.00 N ATOM 0 H ASN A 26 -2.047 -5.868 -5.502 1.00 0.00 H new ATOM 0 HA ASN A 26 0.525 -7.376 -5.792 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.654 -4.507 -5.199 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.378 -5.386 -6.531 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.854 -3.113 -7.303 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.844 -2.975 -5.859 1.00 0.00 H new ATOM 346 N LYS A 27 1.228 -5.918 -3.452 1.00 0.00 N ATOM 347 CA LYS A 27 1.525 -5.823 -1.991 1.00 0.00 C ATOM 348 C LYS A 27 2.480 -4.652 -1.735 1.00 0.00 C ATOM 349 O LYS A 27 3.659 -4.741 -2.008 1.00 0.00 O ATOM 350 CB LYS A 27 2.204 -7.120 -1.542 1.00 0.00 C ATOM 351 CG LYS A 27 2.021 -7.301 -0.030 1.00 0.00 C ATOM 352 CD LYS A 27 3.169 -8.183 0.526 1.00 0.00 C ATOM 353 CE LYS A 27 4.329 -7.312 1.073 1.00 0.00 C ATOM 354 NZ LYS A 27 4.344 -7.356 2.564 1.00 0.00 N ATOM 0 H LYS A 27 1.921 -5.483 -4.061 1.00 0.00 H new ATOM 0 HA LYS A 27 0.599 -5.667 -1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.776 -7.969 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.265 -7.091 -1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.020 -6.330 0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.057 -7.766 0.178 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.787 -8.825 1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.542 -8.838 -0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.280 -7.672 0.681 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.213 -6.283 0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.492 -6.397 2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.436 -7.726 2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.115 -7.976 2.885 1.00 0.00 H new ATOM 368 N CYS A 28 1.981 -3.583 -1.194 1.00 0.00 N ATOM 369 CA CYS A 28 2.898 -2.441 -0.965 1.00 0.00 C ATOM 370 C CYS A 28 3.756 -2.668 0.221 1.00 0.00 C ATOM 371 O CYS A 28 3.489 -3.490 1.067 1.00 0.00 O ATOM 372 CB CYS A 28 2.144 -1.152 -0.736 1.00 0.00 C ATOM 373 SG CYS A 28 2.516 0.248 -1.824 1.00 0.00 S ATOM 0 H CYS A 28 1.011 -3.450 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 28 3.506 -2.361 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.079 -1.368 -0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.326 -0.836 0.291 1.00 0.00 H new ATOM 378 N ILE A 29 4.755 -1.902 0.241 1.00 0.00 N ATOM 379 CA ILE A 29 5.757 -1.967 1.330 1.00 0.00 C ATOM 380 C ILE A 29 6.243 -0.550 1.618 1.00 0.00 C ATOM 381 O ILE A 29 6.794 0.099 0.752 1.00 0.00 O ATOM 382 CB ILE A 29 6.920 -2.830 0.859 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.495 -4.315 0.779 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.102 -2.681 1.810 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.060 -4.849 2.162 1.00 0.00 C ATOM 0 H ILE A 29 4.948 -1.197 -0.470 1.00 0.00 H new ATOM 0 HA ILE A 29 5.328 -2.397 2.235 1.00 0.00 H new ATOM 0 HB ILE A 29 7.217 -2.496 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.674 -4.423 0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.324 -4.913 0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.928 -3.302 1.464 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.419 -1.638 1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.806 -2.996 2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.767 -5.895 2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.890 -4.763 2.863 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.215 -4.266 2.528 1.00 0.00 H new ATOM 397 N LEU A 30 6.038 -0.086 2.819 1.00 0.00 N ATOM 398 CA LEU A 30 6.434 1.319 3.107 1.00 0.00 C ATOM 399 C LEU A 30 7.932 1.455 3.344 1.00 0.00 C ATOM 400 O LEU A 30 8.572 0.570 3.876 1.00 0.00 O ATOM 401 CB LEU A 30 5.722 1.837 4.376 1.00 0.00 C ATOM 402 CG LEU A 30 4.192 1.887 4.210 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.609 2.765 5.317 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.780 2.478 2.853 1.00 0.00 C ATOM 0 H LEU A 30 5.624 -0.603 3.595 1.00 0.00 H new ATOM 0 HA LEU A 30 6.147 1.900 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.973 1.193 5.219 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.092 2.834 4.616 1.00 0.00 H new ATOM 0 HG LEU A 30 3.813 0.867 4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.525 2.810 5.213 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.863 2.342 6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.023 3.770 5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.693 2.494 2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.165 3.494 2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.190 1.865 2.050 1.00 0.00 H new ATOM 490 N ASN A 37 7.945 5.217 0.269 1.00 0.00 N ATOM 491 CA ASN A 37 6.864 4.191 0.187 1.00 0.00 C ATOM 492 C ASN A 37 7.046 3.460 -1.151 1.00 0.00 C ATOM 493 O ASN A 37 7.576 4.039 -2.078 1.00 0.00 O ATOM 494 CB ASN A 37 5.501 4.888 0.211 1.00 0.00 C ATOM 495 CG ASN A 37 5.375 5.687 1.512 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.107 5.470 2.458 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.466 6.617 1.602 1.00 0.00 N ATOM 0 HA ASN A 37 6.914 3.494 1.024 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.401 5.550 -0.649 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.700 4.152 0.142 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.372 7.157 2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.848 6.805 0.812 1.00 0.00 H new ATOM 504 N GLN A 38 6.623 2.221 -1.250 1.00 0.00 N ATOM 505 CA GLN A 38 6.844 1.514 -2.537 1.00 0.00 C ATOM 506 C GLN A 38 5.782 0.460 -2.817 1.00 0.00 C ATOM 507 O GLN A 38 5.189 -0.099 -1.915 1.00 0.00 O ATOM 508 CB GLN A 38 8.215 0.839 -2.506 1.00 0.00 C ATOM 509 CG GLN A 38 8.496 0.222 -3.879 1.00 0.00 C ATOM 510 CD GLN A 38 9.950 -0.246 -3.938 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.552 -0.585 -2.831 1.00 0.00 O flip ATOM 512 NE2 GLN A 38 10.551 -0.310 -4.992 1.00 0.00 N flip ATOM 0 H GLN A 38 6.151 1.689 -0.519 1.00 0.00 H new ATOM 0 HA GLN A 38 6.787 2.258 -3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.987 1.566 -2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.239 0.069 -1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.825 -0.618 -4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.306 0.954 -4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.086 -0.046 -5.861 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.520 -0.627 -5.008 1.00 0.00 H new ATOM 521 N CYS A 39 5.583 0.212 -4.083 1.00 0.00 N ATOM 522 CA CYS A 39 4.587 -0.804 -4.506 1.00 0.00 C ATOM 523 C CYS A 39 5.247 -2.054 -5.048 1.00 0.00 C ATOM 524 O CYS A 39 5.905 -2.006 -6.069 1.00 0.00 O ATOM 525 CB CYS A 39 3.732 -0.227 -5.617 1.00 0.00 C ATOM 526 SG CYS A 39 1.945 -0.237 -5.389 1.00 0.00 S ATOM 0 H CYS A 39 6.074 0.676 -4.847 1.00 0.00 H new ATOM 0 HA CYS A 39 3.996 -1.065 -3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.044 0.805 -5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.956 -0.775 -6.532 1.00 0.00 H new ATOM 531 N VAL A 40 5.076 -3.150 -4.354 1.00 0.00 N ATOM 532 CA VAL A 40 5.583 -4.440 -4.917 1.00 0.00 C ATOM 533 C VAL A 40 4.492 -5.475 -4.906 1.00 0.00 C ATOM 534 O VAL A 40 3.537 -5.372 -4.187 1.00 0.00 O ATOM 535 CB VAL A 40 6.764 -4.958 -4.123 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.382 -5.072 -2.646 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.168 -6.336 -4.661 1.00 0.00 C ATOM 0 H VAL A 40 4.619 -3.210 -3.444 1.00 0.00 H new ATOM 0 HA VAL A 40 5.904 -4.250 -5.941 1.00 0.00 H new ATOM 0 HB VAL A 40 7.602 -4.268 -4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.234 -5.445 -2.078 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.095 -4.091 -2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.545 -5.761 -2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.018 -6.714 -4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.330 -7.026 -4.561 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.444 -6.250 -5.712 1.00 0.00 H new ATOM 547 N THR A 41 4.661 -6.437 -5.718 1.00 0.00 N ATOM 548 CA THR A 41 3.655 -7.508 -5.796 1.00 0.00 C ATOM 549 C THR A 41 3.959 -8.612 -4.778 1.00 0.00 C ATOM 550 O THR A 41 5.096 -8.990 -4.585 1.00 0.00 O ATOM 551 CB THR A 41 3.631 -8.075 -7.226 1.00 0.00 C ATOM 552 OG1 THR A 41 2.256 -8.291 -7.508 1.00 0.00 O ATOM 553 CG2 THR A 41 4.274 -9.463 -7.322 1.00 0.00 C ATOM 0 H THR A 41 5.459 -6.540 -6.345 1.00 0.00 H new ATOM 0 HA THR A 41 2.674 -7.099 -5.556 1.00 0.00 H new ATOM 0 HB THR A 41 4.160 -7.391 -7.889 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.161 -8.654 -8.413 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.229 -9.814 -8.353 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.315 -9.405 -7.003 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.736 -10.159 -6.678 1.00 0.00 H new ATOM 561 N GLY A 42 2.929 -9.097 -4.136 1.00 0.00 N ATOM 562 CA GLY A 42 3.136 -10.171 -3.126 1.00 0.00 C ATOM 563 C GLY A 42 1.805 -10.557 -2.477 1.00 0.00 C ATOM 564 O GLY A 42 0.756 -10.407 -3.072 1.00 0.00 O ATOM 0 H GLY A 42 1.963 -8.798 -4.267 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.583 -11.044 -3.601 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.835 -9.831 -2.362 1.00 0.00 H new ATOM 568 N GLU A 43 1.879 -11.043 -1.264 1.00 0.00 N ATOM 569 CA GLU A 43 0.630 -11.457 -0.560 1.00 0.00 C ATOM 570 C GLU A 43 0.162 -10.363 0.406 1.00 0.00 C ATOM 571 O GLU A 43 0.774 -10.131 1.431 1.00 0.00 O ATOM 572 CB GLU A 43 0.910 -12.737 0.232 1.00 0.00 C ATOM 573 CG GLU A 43 -0.334 -13.625 0.207 1.00 0.00 C ATOM 574 CD GLU A 43 -1.527 -12.847 0.770 1.00 0.00 C ATOM 575 OE1 GLU A 43 -1.411 -12.431 1.910 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.485 -12.714 0.027 1.00 0.00 O ATOM 0 H GLU A 43 2.742 -11.170 -0.736 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.152 -11.627 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.759 -13.267 -0.199 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.176 -12.492 1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.544 -13.946 -0.813 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.163 -14.526 0.796 1.00 0.00 H new ATOM 583 N GLY A 44 -0.914 -9.716 0.054 1.00 0.00 N ATOM 584 CA GLY A 44 -1.463 -8.650 0.943 1.00 0.00 C ATOM 585 C GLY A 44 -2.888 -8.457 1.457 1.00 0.00 C ATOM 586 O GLY A 44 -3.794 -9.130 1.005 1.00 0.00 O ATOM 0 H GLY A 44 -1.436 -9.877 -0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.848 -8.694 1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.222 -7.715 0.437 1.00 0.00 H new ATOM 590 N THR A 45 -3.063 -7.542 2.389 1.00 0.00 N ATOM 591 CA THR A 45 -4.436 -7.316 2.938 1.00 0.00 C ATOM 592 C THR A 45 -4.944 -5.900 2.543 1.00 0.00 C ATOM 593 O THR A 45 -4.178 -4.958 2.533 1.00 0.00 O ATOM 594 CB THR A 45 -4.382 -7.435 4.468 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.687 -7.850 4.845 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.188 -6.075 5.150 1.00 0.00 C ATOM 0 H THR A 45 -2.328 -6.955 2.784 1.00 0.00 H new ATOM 0 HA THR A 45 -5.119 -8.060 2.528 1.00 0.00 H new ATOM 0 HB THR A 45 -3.565 -8.099 4.751 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.730 -7.950 5.819 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.156 -6.211 6.231 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.252 -5.629 4.813 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.018 -5.417 4.892 1.00 0.00 H new ATOM 604 N PRO A 46 -6.230 -5.773 2.210 1.00 0.00 N ATOM 605 CA PRO A 46 -6.813 -4.455 1.938 1.00 0.00 C ATOM 606 C PRO A 46 -6.952 -3.663 3.238 1.00 0.00 C ATOM 607 O PRO A 46 -7.793 -3.976 4.054 1.00 0.00 O ATOM 608 CB PRO A 46 -8.206 -4.756 1.372 1.00 0.00 C ATOM 609 CG PRO A 46 -8.496 -6.258 1.643 1.00 0.00 C ATOM 610 CD PRO A 46 -7.170 -6.903 2.056 1.00 0.00 C ATOM 0 HA PRO A 46 -6.198 -3.866 1.257 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.959 -4.127 1.847 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.241 -4.544 0.303 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.241 -6.371 2.430 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.898 -6.740 0.752 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.275 -7.460 2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.821 -7.607 1.301 1.00 0.00 H new ATOM 618 N GLU A 47 -6.117 -2.661 3.402 1.00 0.00 N ATOM 619 CA GLU A 47 -6.176 -1.829 4.652 1.00 0.00 C ATOM 620 C GLU A 47 -7.646 -1.678 5.143 1.00 0.00 C ATOM 621 O GLU A 47 -8.364 -0.830 4.654 1.00 0.00 O ATOM 622 CB GLU A 47 -5.614 -0.436 4.331 1.00 0.00 C ATOM 623 CG GLU A 47 -5.160 0.244 5.627 1.00 0.00 C ATOM 624 CD GLU A 47 -6.371 0.483 6.530 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.269 1.163 6.063 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.330 -0.029 7.637 1.00 0.00 O ATOM 0 H GLU A 47 -5.402 -2.384 2.730 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.594 -2.315 5.435 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.776 -0.521 3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.374 0.169 3.837 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.428 -0.380 6.140 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.669 1.191 5.401 1.00 0.00 H new