USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 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= -0.623! USER MOD Single : A 7 THR OG1 : rot -37:sc= 0.955 USER MOD Single : A 9 SER OG : rot 180:sc= 0.1 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.11 F(o=-2.1!,f=-1.1) USER MOD Single : A 12 ASN : amide:sc= -9.86! C(o=-9.9!,f=-18!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.789! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 24 GLN : amide:sc= -0.21 X(o=-0.21,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.02! C(o=-4.3!,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= -0.999 (180deg=-1.31) USER MOD Single : A 37 ASN : amide:sc= -1.32! C(o=-1.3!,f=-2!) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.0145 F(o=-0.96,f=-0.014) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.659 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.653 6.110 -3.593 1.00 0.00 N ATOM 20 CA VAL A 2 -11.191 5.927 -3.374 1.00 0.00 C ATOM 21 C VAL A 2 -10.930 5.351 -1.978 1.00 0.00 C ATOM 22 O VAL A 2 -11.825 5.289 -1.158 1.00 0.00 O ATOM 23 CB VAL A 2 -10.524 7.297 -3.488 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.050 7.124 -3.861 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.229 8.106 -4.580 1.00 0.00 C ATOM 0 HA VAL A 2 -10.789 5.236 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.596 7.818 -2.533 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.578 8.103 -3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.546 6.540 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.975 6.605 -4.817 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.759 9.086 -4.668 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.151 7.579 -5.531 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.280 8.230 -4.320 1.00 0.00 H new ATOM 35 N TYR A 3 -9.709 4.940 -1.739 1.00 0.00 N ATOM 36 CA TYR A 3 -9.374 4.369 -0.399 1.00 0.00 C ATOM 37 C TYR A 3 -8.668 5.412 0.472 1.00 0.00 C ATOM 38 O TYR A 3 -8.612 6.576 0.129 1.00 0.00 O ATOM 39 CB TYR A 3 -8.454 3.155 -0.586 1.00 0.00 C ATOM 40 CG TYR A 3 -9.313 1.928 -0.887 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.883 1.208 0.142 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.549 1.536 -2.188 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.678 0.115 -0.123 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.342 0.439 -2.456 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.914 -0.279 -1.424 1.00 0.00 C ATOM 46 OH TYR A 3 -11.714 -1.373 -1.690 1.00 0.00 O ATOM 0 H TYR A 3 -8.938 4.974 -2.406 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.297 4.069 0.097 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.753 3.334 -1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.861 2.989 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.704 1.504 1.165 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.110 2.092 -3.003 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.120 -0.437 0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.516 0.140 -3.479 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.773 -1.507 -2.659 1.00 0.00 H new ATOM 56 N THR A 4 -8.141 4.960 1.578 1.00 0.00 N ATOM 57 CA THR A 4 -7.432 5.883 2.501 1.00 0.00 C ATOM 58 C THR A 4 -5.937 5.585 2.434 1.00 0.00 C ATOM 59 O THR A 4 -5.510 4.778 1.645 1.00 0.00 O ATOM 60 CB THR A 4 -7.966 5.652 3.925 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.894 5.960 4.799 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.262 4.171 4.170 1.00 0.00 C ATOM 0 H THR A 4 -8.173 3.986 1.880 1.00 0.00 H new ATOM 0 HA THR A 4 -7.599 6.923 2.221 1.00 0.00 H new ATOM 0 HB THR A 4 -8.868 6.247 4.072 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.181 5.831 5.727 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.638 4.038 5.184 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.012 3.827 3.457 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.348 3.591 4.043 1.00 0.00 H new ATOM 70 N ASP A 5 -5.169 6.236 3.245 1.00 0.00 N ATOM 71 CA ASP A 5 -3.722 5.987 3.209 1.00 0.00 C ATOM 72 C ASP A 5 -3.358 4.799 4.099 1.00 0.00 C ATOM 73 O ASP A 5 -4.080 4.460 5.017 1.00 0.00 O ATOM 74 CB ASP A 5 -3.024 7.225 3.737 1.00 0.00 C ATOM 75 CG ASP A 5 -3.943 8.436 3.573 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.442 8.593 2.472 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.096 9.136 4.562 1.00 0.00 O ATOM 0 H ASP A 5 -5.482 6.926 3.927 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.415 5.764 2.187 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.766 7.090 4.787 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.091 7.387 3.198 1.00 0.00 H new ATOM 82 N CYS A 6 -2.243 4.194 3.807 1.00 0.00 N ATOM 83 CA CYS A 6 -1.772 3.076 4.661 1.00 0.00 C ATOM 84 C CYS A 6 -1.247 3.595 5.979 1.00 0.00 C ATOM 85 O CYS A 6 -1.218 4.783 6.229 1.00 0.00 O ATOM 86 CB CYS A 6 -0.578 2.409 3.975 1.00 0.00 C ATOM 87 SG CYS A 6 -0.874 1.035 2.875 1.00 0.00 S ATOM 0 H CYS A 6 -1.641 4.425 3.017 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.608 2.394 4.817 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.052 3.177 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.102 2.066 4.755 1.00 0.00 H new ATOM 92 N THR A 7 -0.843 2.680 6.787 1.00 0.00 N ATOM 93 CA THR A 7 -0.249 3.064 8.100 1.00 0.00 C ATOM 94 C THR A 7 0.848 2.086 8.503 1.00 0.00 C ATOM 95 O THR A 7 1.413 2.170 9.575 1.00 0.00 O ATOM 96 CB THR A 7 -1.349 3.096 9.168 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.718 3.611 10.333 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.801 1.683 9.549 1.00 0.00 C ATOM 0 H THR A 7 -0.893 1.677 6.607 1.00 0.00 H new ATOM 0 HA THR A 7 0.197 4.054 8.009 1.00 0.00 H new ATOM 0 HB THR A 7 -2.202 3.668 8.802 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.198 3.268 10.387 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.581 1.743 10.308 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.191 1.176 8.667 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.953 1.124 9.944 1.00 0.00 H new ATOM 106 N GLU A 8 1.111 1.189 7.626 1.00 0.00 N ATOM 107 CA GLU A 8 2.173 0.182 7.869 1.00 0.00 C ATOM 108 C GLU A 8 2.563 -0.503 6.560 1.00 0.00 C ATOM 109 O GLU A 8 1.912 -0.324 5.550 1.00 0.00 O ATOM 110 CB GLU A 8 1.665 -0.858 8.865 1.00 0.00 C ATOM 111 CG GLU A 8 2.523 -0.776 10.121 1.00 0.00 C ATOM 112 CD GLU A 8 2.075 -1.844 11.119 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.382 -2.744 10.674 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.453 -1.701 12.270 1.00 0.00 O ATOM 0 H GLU A 8 0.632 1.100 6.730 1.00 0.00 H new ATOM 0 HA GLU A 8 3.052 0.681 8.277 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.619 -0.672 9.107 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.720 -1.857 8.432 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.573 -0.920 9.866 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.436 0.214 10.569 1.00 0.00 H new ATOM 121 N SER A 9 3.616 -1.270 6.601 1.00 0.00 N ATOM 122 CA SER A 9 4.036 -1.990 5.393 1.00 0.00 C ATOM 123 C SER A 9 3.231 -3.272 5.273 1.00 0.00 C ATOM 124 O SER A 9 2.802 -3.835 6.261 1.00 0.00 O ATOM 125 CB SER A 9 5.504 -2.335 5.548 1.00 0.00 C ATOM 126 OG SER A 9 5.939 -1.527 6.631 1.00 0.00 O ATOM 0 H SER A 9 4.197 -1.422 7.425 1.00 0.00 H new ATOM 0 HA SER A 9 3.876 -1.380 4.504 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.644 -3.395 5.761 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.063 -2.116 4.638 1.00 0.00 H new ATOM 0 HG SER A 9 6.890 -1.692 6.801 1.00 0.00 H new ATOM 132 N GLY A 10 3.042 -3.708 4.076 1.00 0.00 N ATOM 133 CA GLY A 10 2.278 -4.975 3.878 1.00 0.00 C ATOM 134 C GLY A 10 0.774 -4.736 3.643 1.00 0.00 C ATOM 135 O GLY A 10 0.032 -5.676 3.432 1.00 0.00 O ATOM 0 H GLY A 10 3.375 -3.256 3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.693 -5.514 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.407 -5.612 4.753 1.00 0.00 H new ATOM 139 N GLN A 11 0.347 -3.505 3.683 1.00 0.00 N ATOM 140 CA GLN A 11 -1.110 -3.238 3.441 1.00 0.00 C ATOM 141 C GLN A 11 -1.414 -3.350 1.946 1.00 0.00 C ATOM 142 O GLN A 11 -0.615 -3.875 1.196 1.00 0.00 O ATOM 143 CB GLN A 11 -1.452 -1.828 3.947 1.00 0.00 C ATOM 144 CG GLN A 11 -2.245 -1.903 5.261 1.00 0.00 C ATOM 145 CD GLN A 11 -1.295 -2.260 6.400 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.047 -1.365 7.313 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -0.769 -3.353 6.469 1.00 0.00 N flip ATOM 0 H GLN A 11 0.924 -2.684 3.868 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.714 -3.971 3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.535 -1.259 4.101 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.034 -1.297 3.194 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.730 -0.948 5.462 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.034 -2.651 5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.960 -4.057 5.756 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.136 -3.567 7.240 1.00 0.00 H new ATOM 156 N ASN A 12 -2.558 -2.861 1.531 1.00 0.00 N ATOM 157 CA ASN A 12 -2.903 -3.014 0.084 1.00 0.00 C ATOM 158 C ASN A 12 -3.785 -1.917 -0.470 1.00 0.00 C ATOM 159 O ASN A 12 -3.315 -1.049 -1.156 1.00 0.00 O ATOM 160 CB ASN A 12 -3.602 -4.367 -0.091 1.00 0.00 C ATOM 161 CG ASN A 12 -3.615 -4.755 -1.564 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.447 -4.310 -2.325 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.712 -5.590 -2.005 1.00 0.00 N ATOM 0 H ASN A 12 -3.246 -2.379 2.109 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.971 -2.950 -0.478 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.086 -5.131 0.491 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.622 -4.311 0.289 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.709 -5.866 -2.987 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.011 -5.966 -1.367 1.00 0.00 H new ATOM 170 N LEU A 13 -5.024 -1.969 -0.184 1.00 0.00 N ATOM 171 CA LEU A 13 -5.929 -0.979 -0.792 1.00 0.00 C ATOM 172 C LEU A 13 -5.790 0.362 -0.116 1.00 0.00 C ATOM 173 O LEU A 13 -6.754 0.935 0.349 1.00 0.00 O ATOM 174 CB LEU A 13 -7.371 -1.464 -0.680 1.00 0.00 C ATOM 175 CG LEU A 13 -7.585 -2.624 -1.655 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.675 -3.550 -1.112 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.036 -2.066 -3.013 1.00 0.00 C ATOM 0 H LEU A 13 -5.460 -2.647 0.441 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.661 -0.865 -1.842 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.582 -1.786 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.060 -0.650 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.654 -3.179 -1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.829 -4.377 -1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.369 -3.942 -0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.605 -2.992 -1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.190 -2.889 -3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.969 -1.516 -2.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.270 -1.397 -3.404 1.00 0.00 H new ATOM 189 N CYS A 14 -4.575 0.826 -0.066 1.00 0.00 N ATOM 190 CA CYS A 14 -4.324 2.178 0.496 1.00 0.00 C ATOM 191 C CYS A 14 -3.612 3.003 -0.531 1.00 0.00 C ATOM 192 O CYS A 14 -3.728 2.761 -1.704 1.00 0.00 O ATOM 193 CB CYS A 14 -3.387 2.076 1.675 1.00 0.00 C ATOM 194 SG CYS A 14 -1.640 1.911 1.265 1.00 0.00 S ATOM 0 H CYS A 14 -3.746 0.328 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.278 2.617 0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.514 2.963 2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.683 1.218 2.279 1.00 0.00 H new ATOM 199 N LEU A 15 -2.856 3.942 -0.053 1.00 0.00 N ATOM 200 CA LEU A 15 -2.043 4.772 -0.977 1.00 0.00 C ATOM 201 C LEU A 15 -0.590 4.475 -0.737 1.00 0.00 C ATOM 202 O LEU A 15 -0.092 4.675 0.354 1.00 0.00 O ATOM 203 CB LEU A 15 -2.314 6.238 -0.734 1.00 0.00 C ATOM 204 CG LEU A 15 -3.809 6.445 -0.782 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.115 7.910 -0.548 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.347 6.016 -2.142 1.00 0.00 C ATOM 0 H LEU A 15 -2.764 4.172 0.936 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.306 4.538 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.917 6.545 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.819 6.848 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.286 5.844 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.193 8.066 -0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.735 8.210 0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.637 8.510 -1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.426 6.168 -2.171 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.876 6.612 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.124 4.962 -2.305 1.00 0.00 H new ATOM 218 N CYS A 16 0.066 4.002 -1.756 1.00 0.00 N ATOM 219 CA CYS A 16 1.504 3.612 -1.568 1.00 0.00 C ATOM 220 C CYS A 16 2.411 4.373 -2.530 1.00 0.00 C ATOM 221 O CYS A 16 3.589 4.094 -2.631 1.00 0.00 O ATOM 222 CB CYS A 16 1.645 2.103 -1.781 1.00 0.00 C ATOM 223 SG CYS A 16 0.201 1.071 -1.366 1.00 0.00 S ATOM 0 H CYS A 16 -0.312 3.867 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 16 1.811 3.870 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.895 1.930 -2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.492 1.755 -1.189 1.00 0.00 H new ATOM 228 N GLU A 17 1.844 5.318 -3.216 1.00 0.00 N ATOM 229 CA GLU A 17 2.667 6.151 -4.128 1.00 0.00 C ATOM 230 C GLU A 17 1.959 7.482 -4.375 1.00 0.00 C ATOM 231 O GLU A 17 1.279 7.658 -5.370 1.00 0.00 O ATOM 232 CB GLU A 17 2.861 5.412 -5.460 1.00 0.00 C ATOM 233 CG GLU A 17 3.877 6.171 -6.328 1.00 0.00 C ATOM 234 CD GLU A 17 3.162 6.767 -7.543 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.461 6.005 -8.186 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.358 7.952 -7.758 1.00 0.00 O ATOM 0 H GLU A 17 0.851 5.550 -3.186 1.00 0.00 H new ATOM 0 HA GLU A 17 3.641 6.338 -3.675 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.212 4.396 -5.276 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.909 5.331 -5.984 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.350 6.962 -5.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.670 5.497 -6.653 1.00 0.00 H new ATOM 243 N GLY A 18 2.123 8.394 -3.457 1.00 0.00 N ATOM 244 CA GLY A 18 1.447 9.708 -3.605 1.00 0.00 C ATOM 245 C GLY A 18 -0.040 9.571 -3.274 1.00 0.00 C ATOM 246 O GLY A 18 -0.405 9.320 -2.142 1.00 0.00 O ATOM 0 H GLY A 18 2.692 8.285 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.909 10.441 -2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.569 10.076 -4.624 1.00 0.00 H new ATOM 250 N SER A 19 -0.864 9.738 -4.276 1.00 0.00 N ATOM 251 CA SER A 19 -2.325 9.617 -4.069 1.00 0.00 C ATOM 252 C SER A 19 -2.837 8.425 -4.807 1.00 0.00 C ATOM 253 O SER A 19 -4.011 8.111 -4.800 1.00 0.00 O ATOM 254 CB SER A 19 -2.980 10.849 -4.624 1.00 0.00 C ATOM 255 OG SER A 19 -3.875 10.356 -5.611 1.00 0.00 O ATOM 0 H SER A 19 -0.579 9.954 -5.231 1.00 0.00 H new ATOM 0 HA SER A 19 -2.545 9.507 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.509 11.402 -3.848 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.246 11.529 -5.056 1.00 0.00 H new ATOM 0 HG SER A 19 -4.515 9.742 -5.195 1.00 0.00 H new ATOM 261 N ASN A 20 -1.935 7.799 -5.419 1.00 0.00 N ATOM 262 CA ASN A 20 -2.275 6.605 -6.234 1.00 0.00 C ATOM 263 C ASN A 20 -2.460 5.369 -5.356 1.00 0.00 C ATOM 264 O ASN A 20 -1.611 5.039 -4.518 1.00 0.00 O ATOM 265 CB ASN A 20 -1.144 6.340 -7.224 1.00 0.00 C ATOM 266 CG ASN A 20 -1.179 7.403 -8.325 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.181 7.598 -8.981 1.00 0.00 O ATOM 268 ND2 ASN A 20 -0.106 8.109 -8.555 1.00 0.00 N ATOM 0 H ASN A 20 -0.946 8.047 -5.407 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.211 6.802 -6.758 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.183 6.363 -6.711 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.250 5.346 -7.658 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.111 8.822 -9.284 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.738 7.948 -8.005 1.00 0.00 H new ATOM 275 N VAL A 21 -3.572 4.708 -5.551 1.00 0.00 N ATOM 276 CA VAL A 21 -3.798 3.477 -4.791 1.00 0.00 C ATOM 277 C VAL A 21 -2.838 2.433 -5.277 1.00 0.00 C ATOM 278 O VAL A 21 -2.529 2.360 -6.449 1.00 0.00 O ATOM 279 CB VAL A 21 -5.243 2.980 -4.971 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.288 1.438 -4.980 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.098 3.457 -3.808 1.00 0.00 C ATOM 0 H VAL A 21 -4.315 4.975 -6.197 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.639 3.674 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.618 3.372 -5.917 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.318 1.105 -5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.680 1.061 -5.802 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.898 1.057 -4.036 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.121 3.103 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.695 3.064 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.093 4.546 -3.775 1.00 0.00 H new ATOM 291 N CYS A 22 -2.389 1.648 -4.382 1.00 0.00 N ATOM 292 CA CYS A 22 -1.445 0.585 -4.771 1.00 0.00 C ATOM 293 C CYS A 22 -1.698 -0.602 -3.877 1.00 0.00 C ATOM 294 O CYS A 22 -1.726 -0.454 -2.683 1.00 0.00 O ATOM 295 CB CYS A 22 -0.034 1.112 -4.557 1.00 0.00 C ATOM 296 SG CYS A 22 0.904 1.686 -5.987 1.00 0.00 S ATOM 0 H CYS A 22 -2.628 1.686 -3.391 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.570 0.292 -5.814 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.094 1.938 -3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.544 0.322 -4.078 1.00 0.00 H new ATOM 301 N GLY A 23 -1.887 -1.757 -4.443 1.00 0.00 N ATOM 302 CA GLY A 23 -2.215 -2.895 -3.562 1.00 0.00 C ATOM 303 C GLY A 23 -2.776 -4.077 -4.337 1.00 0.00 C ATOM 304 O GLY A 23 -2.082 -5.019 -4.610 1.00 0.00 O ATOM 0 H GLY A 23 -1.831 -1.956 -5.442 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.319 -3.207 -3.025 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.940 -2.576 -2.814 1.00 0.00 H new ATOM 308 N GLN A 24 -4.032 -4.001 -4.665 1.00 0.00 N ATOM 309 CA GLN A 24 -4.676 -5.135 -5.355 1.00 0.00 C ATOM 310 C GLN A 24 -3.801 -5.682 -6.474 1.00 0.00 C ATOM 311 O GLN A 24 -3.385 -4.961 -7.360 1.00 0.00 O ATOM 312 CB GLN A 24 -6.015 -4.658 -5.914 1.00 0.00 C ATOM 313 CG GLN A 24 -6.934 -5.856 -6.110 1.00 0.00 C ATOM 314 CD GLN A 24 -7.848 -5.998 -4.891 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.676 -6.877 -4.070 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.834 -5.156 -4.736 1.00 0.00 N ATOM 0 H GLN A 24 -4.637 -3.200 -4.483 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.827 -5.946 -4.643 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.473 -3.942 -5.232 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.863 -4.142 -6.862 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.531 -5.727 -7.013 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.344 -6.763 -6.244 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.985 -4.415 -5.421 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.453 -5.239 -3.930 1.00 0.00 H new ATOM 325 N GLY A 25 -3.544 -6.962 -6.402 1.00 0.00 N ATOM 326 CA GLY A 25 -2.688 -7.604 -7.429 1.00 0.00 C ATOM 327 C GLY A 25 -1.222 -7.522 -7.009 1.00 0.00 C ATOM 328 O GLY A 25 -0.415 -8.340 -7.403 1.00 0.00 O ATOM 0 H GLY A 25 -3.892 -7.586 -5.674 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.980 -8.646 -7.559 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.828 -7.111 -8.391 1.00 0.00 H new ATOM 332 N ASN A 26 -0.913 -6.526 -6.214 1.00 0.00 N ATOM 333 CA ASN A 26 0.470 -6.339 -5.770 1.00 0.00 C ATOM 334 C ASN A 26 0.543 -6.175 -4.240 1.00 0.00 C ATOM 335 O ASN A 26 -0.447 -6.296 -3.547 1.00 0.00 O ATOM 336 CB ASN A 26 0.940 -5.052 -6.394 1.00 0.00 C ATOM 337 CG ASN A 26 -0.196 -4.434 -7.215 1.00 0.00 C ATOM 338 OD1 ASN A 26 -0.692 -5.103 -8.219 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -0.641 -3.335 -6.949 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.578 -5.838 -5.860 1.00 0.00 H new ATOM 0 HA ASN A 26 1.074 -7.200 -6.055 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.262 -4.357 -5.619 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.803 -5.240 -7.032 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.258 -2.806 -6.165 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.397 -2.942 -7.509 1.00 0.00 H new ATOM 346 N LYS A 27 1.731 -5.920 -3.759 1.00 0.00 N ATOM 347 CA LYS A 27 1.909 -5.634 -2.300 1.00 0.00 C ATOM 348 C LYS A 27 2.516 -4.246 -2.136 1.00 0.00 C ATOM 349 O LYS A 27 3.184 -3.761 -3.029 1.00 0.00 O ATOM 350 CB LYS A 27 2.904 -6.642 -1.694 1.00 0.00 C ATOM 351 CG LYS A 27 2.228 -7.480 -0.601 1.00 0.00 C ATOM 352 CD LYS A 27 3.319 -8.211 0.202 1.00 0.00 C ATOM 353 CE LYS A 27 3.781 -7.326 1.371 1.00 0.00 C ATOM 354 NZ LYS A 27 5.217 -7.553 1.679 1.00 0.00 N ATOM 0 H LYS A 27 2.588 -5.897 -4.312 1.00 0.00 H new ATOM 0 HA LYS A 27 0.941 -5.703 -1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.288 -7.297 -2.476 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.759 -6.110 -1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.639 -6.840 0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.540 -8.199 -1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.933 -9.158 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.164 -8.447 -0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.621 -6.277 1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.178 -7.540 2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.533 -6.862 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.344 -8.516 2.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.780 -7.440 0.812 1.00 0.00 H new ATOM 368 N CYS A 28 2.263 -3.628 -1.013 1.00 0.00 N ATOM 369 CA CYS A 28 2.925 -2.318 -0.738 1.00 0.00 C ATOM 370 C CYS A 28 3.741 -2.421 0.505 1.00 0.00 C ATOM 371 O CYS A 28 3.371 -3.094 1.445 1.00 0.00 O ATOM 372 CB CYS A 28 1.941 -1.232 -0.489 1.00 0.00 C ATOM 373 SG CYS A 28 0.756 -0.836 -1.773 1.00 0.00 S ATOM 0 H CYS A 28 1.636 -3.967 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 28 3.525 -2.086 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.381 -1.493 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.500 -0.324 -0.264 1.00 0.00 H new ATOM 378 N ILE A 29 4.797 -1.719 0.496 1.00 0.00 N ATOM 379 CA ILE A 29 5.697 -1.716 1.670 1.00 0.00 C ATOM 380 C ILE A 29 6.057 -0.281 2.046 1.00 0.00 C ATOM 381 O ILE A 29 6.418 0.510 1.196 1.00 0.00 O ATOM 382 CB ILE A 29 6.989 -2.448 1.313 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.752 -3.587 0.297 1.00 0.00 C ATOM 384 CG2 ILE A 29 7.620 -3.036 2.590 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.007 -4.739 0.967 1.00 0.00 C ATOM 0 H ILE A 29 5.096 -1.130 -0.281 1.00 0.00 H new ATOM 0 HA ILE A 29 5.192 -2.205 2.503 1.00 0.00 H new ATOM 0 HB ILE A 29 7.659 -1.721 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.176 -3.215 -0.551 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.706 -3.939 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.542 -3.558 2.333 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.842 -2.231 3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.923 -3.736 3.051 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.844 -5.537 0.243 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.599 -5.119 1.800 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.045 -4.384 1.337 1.00 0.00 H new ATOM 397 N LEU A 30 5.951 0.036 3.308 1.00 0.00 N ATOM 398 CA LEU A 30 6.368 1.406 3.732 1.00 0.00 C ATOM 399 C LEU A 30 7.887 1.465 3.782 1.00 0.00 C ATOM 400 O LEU A 30 8.506 0.705 4.501 1.00 0.00 O ATOM 401 CB LEU A 30 5.846 1.706 5.152 1.00 0.00 C ATOM 402 CG LEU A 30 4.351 2.075 5.159 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.998 2.593 6.550 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.035 3.191 4.151 1.00 0.00 C ATOM 0 H LEU A 30 5.604 -0.575 4.048 1.00 0.00 H new ATOM 0 HA LEU A 30 5.965 2.130 3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.006 0.835 5.787 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.422 2.525 5.583 1.00 0.00 H new ATOM 0 HG LEU A 30 3.778 1.188 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.942 2.862 6.581 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.197 1.816 7.289 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.603 3.471 6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.970 3.422 4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.609 4.083 4.404 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.301 2.861 3.147 1.00 0.00 H new ATOM 490 N ASN A 37 7.198 4.857 0.773 1.00 0.00 N ATOM 491 CA ASN A 37 6.146 3.917 0.388 1.00 0.00 C ATOM 492 C ASN A 37 6.295 3.506 -1.065 1.00 0.00 C ATOM 493 O ASN A 37 6.160 4.316 -1.961 1.00 0.00 O ATOM 494 CB ASN A 37 4.789 4.566 0.596 1.00 0.00 C ATOM 495 CG ASN A 37 4.851 5.524 1.791 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.757 5.471 2.598 1.00 0.00 O ATOM 497 ND2 ASN A 37 3.905 6.413 1.940 1.00 0.00 N ATOM 0 HA ASN A 37 6.231 3.026 1.010 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.493 5.108 -0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.032 3.801 0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.930 7.057 2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.141 6.463 1.266 1.00 0.00 H new ATOM 504 N GLN A 38 6.572 2.240 -1.260 1.00 0.00 N ATOM 505 CA GLN A 38 6.719 1.714 -2.628 1.00 0.00 C ATOM 506 C GLN A 38 5.707 0.608 -2.863 1.00 0.00 C ATOM 507 O GLN A 38 5.334 -0.098 -1.946 1.00 0.00 O ATOM 508 CB GLN A 38 8.125 1.143 -2.815 1.00 0.00 C ATOM 509 CG GLN A 38 8.180 0.407 -4.156 1.00 0.00 C ATOM 510 CD GLN A 38 9.636 0.323 -4.625 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.595 0.473 -3.748 1.00 0.00 O flip ATOM 512 NE2 GLN A 38 9.914 0.124 -5.790 1.00 0.00 N flip ATOM 0 H GLN A 38 6.701 1.553 -0.517 1.00 0.00 H new ATOM 0 HA GLN A 38 6.553 2.525 -3.337 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.864 1.944 -2.793 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.368 0.462 -2.000 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.760 -0.594 -4.053 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.576 0.931 -4.897 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.171 0.006 -6.479 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.891 0.075 -6.080 1.00 0.00 H new ATOM 521 N CYS A 39 5.285 0.474 -4.083 1.00 0.00 N ATOM 522 CA CYS A 39 4.301 -0.581 -4.399 1.00 0.00 C ATOM 523 C CYS A 39 5.000 -1.789 -5.024 1.00 0.00 C ATOM 524 O CYS A 39 5.409 -1.738 -6.170 1.00 0.00 O ATOM 525 CB CYS A 39 3.308 -0.038 -5.419 1.00 0.00 C ATOM 526 SG CYS A 39 2.813 1.695 -5.313 1.00 0.00 S ATOM 0 H CYS A 39 5.580 1.049 -4.872 1.00 0.00 H new ATOM 0 HA CYS A 39 3.799 -0.880 -3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.731 -0.200 -6.410 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.404 -0.644 -5.355 1.00 0.00 H new ATOM 531 N VAL A 40 5.139 -2.846 -4.270 1.00 0.00 N ATOM 532 CA VAL A 40 5.767 -4.070 -4.863 1.00 0.00 C ATOM 533 C VAL A 40 4.691 -5.073 -5.265 1.00 0.00 C ATOM 534 O VAL A 40 3.513 -4.805 -5.172 1.00 0.00 O ATOM 535 CB VAL A 40 6.728 -4.713 -3.845 1.00 0.00 C ATOM 536 CG1 VAL A 40 5.930 -5.328 -2.686 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.583 -5.806 -4.525 1.00 0.00 C ATOM 0 H VAL A 40 4.854 -2.920 -3.293 1.00 0.00 H new ATOM 0 HA VAL A 40 6.328 -3.781 -5.751 1.00 0.00 H new ATOM 0 HB VAL A 40 7.390 -3.939 -3.457 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.617 -5.780 -1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.351 -4.549 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.255 -6.091 -3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.256 -6.250 -3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.930 -6.578 -4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.167 -5.362 -5.331 1.00 0.00 H new ATOM 547 N THR A 41 5.142 -6.188 -5.727 1.00 0.00 N ATOM 548 CA THR A 41 4.221 -7.266 -6.153 1.00 0.00 C ATOM 549 C THR A 41 3.933 -8.230 -4.995 1.00 0.00 C ATOM 550 O THR A 41 4.684 -8.297 -4.042 1.00 0.00 O ATOM 551 CB THR A 41 4.870 -8.038 -7.304 1.00 0.00 C ATOM 552 OG1 THR A 41 3.878 -8.958 -7.739 1.00 0.00 O ATOM 553 CG2 THR A 41 6.028 -8.907 -6.806 1.00 0.00 C ATOM 0 H THR A 41 6.133 -6.408 -5.832 1.00 0.00 H new ATOM 0 HA THR A 41 3.278 -6.822 -6.472 1.00 0.00 H new ATOM 0 HB THR A 41 5.229 -7.341 -8.061 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.229 -9.490 -8.484 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.468 -9.443 -7.647 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.785 -8.274 -6.343 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.656 -9.624 -6.074 1.00 0.00 H new ATOM 561 N GLY A 42 2.854 -8.965 -5.108 1.00 0.00 N ATOM 562 CA GLY A 42 2.516 -9.943 -4.027 1.00 0.00 C ATOM 563 C GLY A 42 1.185 -10.310 -3.361 1.00 0.00 C ATOM 564 O GLY A 42 0.144 -10.273 -3.986 1.00 0.00 O ATOM 0 H GLY A 42 2.200 -8.932 -5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.895 -10.894 -4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.156 -9.650 -3.195 1.00 0.00 H new ATOM 568 N GLU A 43 1.256 -10.656 -2.096 1.00 0.00 N ATOM 569 CA GLU A 43 0.011 -11.027 -1.352 1.00 0.00 C ATOM 570 C GLU A 43 -0.351 -9.936 -0.338 1.00 0.00 C ATOM 571 O GLU A 43 0.340 -9.737 0.640 1.00 0.00 O ATOM 572 CB GLU A 43 0.260 -12.344 -0.592 1.00 0.00 C ATOM 573 CG GLU A 43 0.113 -13.556 -1.535 1.00 0.00 C ATOM 574 CD GLU A 43 -0.996 -14.469 -1.003 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.655 -15.326 -0.204 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.121 -14.258 -1.425 1.00 0.00 O ATOM 0 H GLU A 43 2.117 -10.697 -1.551 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.807 -11.140 -2.063 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.259 -12.335 -0.157 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.446 -12.432 0.234 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.127 -13.221 -2.544 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.054 -14.102 -1.596 1.00 0.00 H new ATOM 583 N GLY A 44 -1.432 -9.255 -0.599 1.00 0.00 N ATOM 584 CA GLY A 44 -1.880 -8.189 0.343 1.00 0.00 C ATOM 585 C GLY A 44 -3.261 -7.942 0.959 1.00 0.00 C ATOM 586 O GLY A 44 -4.260 -8.361 0.410 1.00 0.00 O ATOM 0 H GLY A 44 -2.023 -9.389 -1.420 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.209 -8.278 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.632 -7.255 -0.161 1.00 0.00 H new ATOM 590 N THR A 45 -3.290 -7.262 2.083 1.00 0.00 N ATOM 591 CA THR A 45 -4.600 -7.005 2.757 1.00 0.00 C ATOM 592 C THR A 45 -4.955 -5.492 2.682 1.00 0.00 C ATOM 593 O THR A 45 -4.075 -4.656 2.731 1.00 0.00 O ATOM 594 CB THR A 45 -4.455 -7.437 4.224 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.778 -7.547 4.719 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.806 -6.347 5.075 1.00 0.00 C ATOM 0 H THR A 45 -2.472 -6.879 2.556 1.00 0.00 H new ATOM 0 HA THR A 45 -5.398 -7.563 2.267 1.00 0.00 H new ATOM 0 HB THR A 45 -3.857 -8.347 4.272 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.754 -7.824 5.659 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.722 -6.692 6.106 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.813 -6.124 4.685 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.420 -5.447 5.043 1.00 0.00 H new ATOM 604 N PRO A 46 -6.244 -5.159 2.551 1.00 0.00 N ATOM 605 CA PRO A 46 -6.664 -3.755 2.567 1.00 0.00 C ATOM 606 C PRO A 46 -6.111 -3.047 3.810 1.00 0.00 C ATOM 607 O PRO A 46 -5.379 -3.632 4.577 1.00 0.00 O ATOM 608 CB PRO A 46 -8.201 -3.801 2.620 1.00 0.00 C ATOM 609 CG PRO A 46 -8.625 -5.284 2.416 1.00 0.00 C ATOM 610 CD PRO A 46 -7.347 -6.126 2.381 1.00 0.00 C ATOM 0 HA PRO A 46 -6.298 -3.207 1.699 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.564 -3.425 3.577 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.632 -3.168 1.844 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.278 -5.611 3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.185 -5.399 1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.344 -6.871 3.177 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.256 -6.666 1.438 1.00 0.00 H new ATOM 618 N GLU A 47 -6.461 -1.801 3.982 1.00 0.00 N ATOM 619 CA GLU A 47 -5.978 -1.081 5.186 1.00 0.00 C ATOM 620 C GLU A 47 -6.871 -1.481 6.391 1.00 0.00 C ATOM 621 O GLU A 47 -7.939 -2.027 6.202 1.00 0.00 O ATOM 622 CB GLU A 47 -6.014 0.447 4.943 1.00 0.00 C ATOM 623 CG GLU A 47 -6.280 0.743 3.468 1.00 0.00 C ATOM 624 CD GLU A 47 -7.765 0.525 3.162 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.557 0.967 3.977 1.00 0.00 O ATOM 626 OE2 GLU A 47 -8.023 -0.071 2.129 1.00 0.00 O ATOM 0 H GLU A 47 -7.051 -1.261 3.350 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.945 -1.354 5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.791 0.902 5.558 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.066 0.893 5.245 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.997 1.770 3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.669 0.094 2.840 1.00 0.00 H new