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 -85:sc= 0.396! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0563 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.81 F(o=-9.1!,f=-2.8) USER MOD Single : A 12 ASN : amide:sc= -6.33! C(o=-6.3!,f=-6.7!) USER MOD Single : A 19 SER OG : rot 60:sc= 0.824! USER MOD Single : A 20 ASN : amide:sc= 0.488 X(o=0.49,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0721 K(o=-0.072,f=-2.3!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0136 F(o=-1.8,f=-0.014) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -1.21 (180deg=-1.97!) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.281 F(o=-1.7!,f=0.28) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.541 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.62 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -13.360 5.746 -3.323 1.00 0.00 N ATOM 20 CA VAL A 2 -11.890 5.572 -3.349 1.00 0.00 C ATOM 21 C VAL A 2 -11.397 5.124 -1.970 1.00 0.00 C ATOM 22 O VAL A 2 -12.077 5.312 -0.980 1.00 0.00 O ATOM 23 CB VAL A 2 -11.272 6.917 -3.699 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.993 6.696 -4.510 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.268 7.720 -4.538 1.00 0.00 C ATOM 0 HA VAL A 2 -11.608 4.816 -4.082 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.033 7.460 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.550 7.660 -4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.285 6.114 -3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.232 6.157 -5.427 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.833 8.686 -4.793 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.498 7.173 -5.452 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.184 7.874 -3.967 1.00 0.00 H new ATOM 35 N TYR A 3 -10.228 4.545 -1.924 1.00 0.00 N ATOM 36 CA TYR A 3 -9.704 4.076 -0.605 1.00 0.00 C ATOM 37 C TYR A 3 -9.054 5.224 0.158 1.00 0.00 C ATOM 38 O TYR A 3 -9.152 6.370 -0.239 1.00 0.00 O ATOM 39 CB TYR A 3 -8.665 2.976 -0.830 1.00 0.00 C ATOM 40 CG TYR A 3 -9.363 1.735 -1.397 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.166 0.954 -0.589 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.214 1.388 -2.724 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.807 -0.156 -1.099 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.856 0.279 -3.235 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.657 -0.504 -2.424 1.00 0.00 C ATOM 46 OH TYR A 3 -11.299 -1.614 -2.934 1.00 0.00 O ATOM 0 H TYR A 3 -9.621 4.377 -2.726 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.539 3.691 -0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.895 3.322 -1.519 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.167 2.732 0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.293 1.215 0.451 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.590 1.990 -3.368 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.431 -0.757 -0.455 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.732 0.020 -4.276 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.082 -1.709 -3.885 1.00 0.00 H new ATOM 56 N THR A 4 -8.398 4.885 1.241 1.00 0.00 N ATOM 57 CA THR A 4 -7.717 5.930 2.057 1.00 0.00 C ATOM 58 C THR A 4 -6.230 5.649 2.092 1.00 0.00 C ATOM 59 O THR A 4 -5.744 4.800 1.382 1.00 0.00 O ATOM 60 CB THR A 4 -8.271 5.915 3.480 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.251 5.325 4.273 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.452 4.969 3.598 1.00 0.00 C ATOM 0 H THR A 4 -8.307 3.932 1.592 1.00 0.00 H new ATOM 0 HA THR A 4 -7.895 6.909 1.612 1.00 0.00 H new ATOM 0 HB THR A 4 -8.568 6.923 3.770 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.334 4.349 4.239 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.825 4.979 4.622 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.243 5.289 2.920 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.137 3.959 3.337 1.00 0.00 H new ATOM 70 N ASP A 5 -5.540 6.338 2.934 1.00 0.00 N ATOM 71 CA ASP A 5 -4.079 6.164 2.963 1.00 0.00 C ATOM 72 C ASP A 5 -3.656 5.076 3.940 1.00 0.00 C ATOM 73 O ASP A 5 -4.317 4.806 4.923 1.00 0.00 O ATOM 74 CB ASP A 5 -3.451 7.469 3.399 1.00 0.00 C ATOM 75 CG ASP A 5 -4.377 8.631 3.031 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.429 8.700 3.645 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.979 9.385 2.157 1.00 0.00 O ATOM 0 H ASP A 5 -5.920 7.010 3.600 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.751 5.872 1.965 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.274 7.458 4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.481 7.597 2.918 1.00 0.00 H new ATOM 82 N CYS A 6 -2.550 4.484 3.628 1.00 0.00 N ATOM 83 CA CYS A 6 -1.975 3.440 4.514 1.00 0.00 C ATOM 84 C CYS A 6 -1.324 4.027 5.742 1.00 0.00 C ATOM 85 O CYS A 6 -1.267 5.225 5.937 1.00 0.00 O ATOM 86 CB CYS A 6 -0.864 2.729 3.754 1.00 0.00 C ATOM 87 SG CYS A 6 -1.178 1.081 3.148 1.00 0.00 S ATOM 0 H CYS A 6 -2.009 4.678 2.786 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.791 2.781 4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.593 3.351 2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.009 2.684 4.405 1.00 0.00 H new ATOM 92 N THR A 7 -0.831 3.134 6.524 1.00 0.00 N ATOM 93 CA THR A 7 -0.102 3.515 7.761 1.00 0.00 C ATOM 94 C THR A 7 0.787 2.363 8.196 1.00 0.00 C ATOM 95 O THR A 7 1.270 2.324 9.309 1.00 0.00 O ATOM 96 CB THR A 7 -1.104 3.833 8.876 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.103 2.831 8.766 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.834 5.152 8.622 1.00 0.00 C ATOM 0 H THR A 7 -0.899 2.129 6.362 1.00 0.00 H new ATOM 0 HA THR A 7 0.508 4.396 7.563 1.00 0.00 H new ATOM 0 HB THR A 7 -0.584 3.883 9.833 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.784 2.971 9.456 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.535 5.342 9.434 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.110 5.965 8.571 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.378 5.091 7.680 1.00 0.00 H new ATOM 106 N GLU A 8 0.998 1.462 7.288 1.00 0.00 N ATOM 107 CA GLU A 8 1.823 0.257 7.604 1.00 0.00 C ATOM 108 C GLU A 8 2.324 -0.402 6.327 1.00 0.00 C ATOM 109 O GLU A 8 1.878 -0.087 5.240 1.00 0.00 O ATOM 110 CB GLU A 8 0.965 -0.762 8.375 1.00 0.00 C ATOM 111 CG GLU A 8 0.676 -0.250 9.789 1.00 0.00 C ATOM 112 CD GLU A 8 0.220 -1.419 10.663 1.00 0.00 C ATOM 113 OE1 GLU A 8 -0.767 -2.027 10.281 1.00 0.00 O ATOM 114 OE2 GLU A 8 0.883 -1.639 11.663 1.00 0.00 O ATOM 0 H GLU A 8 0.637 1.502 6.335 1.00 0.00 H new ATOM 0 HA GLU A 8 2.676 0.572 8.205 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.028 -0.934 7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.483 -1.720 8.426 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.569 0.209 10.212 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.095 0.520 9.759 1.00 0.00 H new ATOM 121 N SER A 9 3.244 -1.310 6.486 1.00 0.00 N ATOM 122 CA SER A 9 3.801 -2.009 5.317 1.00 0.00 C ATOM 123 C SER A 9 2.959 -3.244 4.994 1.00 0.00 C ATOM 124 O SER A 9 2.230 -3.739 5.831 1.00 0.00 O ATOM 125 CB SER A 9 5.209 -2.466 5.688 1.00 0.00 C ATOM 126 OG SER A 9 5.557 -1.660 6.803 1.00 0.00 O ATOM 0 H SER A 9 3.631 -1.594 7.386 1.00 0.00 H new ATOM 0 HA SER A 9 3.808 -1.347 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.229 -3.526 5.942 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.905 -2.323 4.861 1.00 0.00 H new ATOM 0 HG SER A 9 6.458 -1.895 7.108 1.00 0.00 H new ATOM 132 N GLY A 10 3.070 -3.706 3.788 1.00 0.00 N ATOM 133 CA GLY A 10 2.316 -4.944 3.400 1.00 0.00 C ATOM 134 C GLY A 10 0.859 -4.647 3.003 1.00 0.00 C ATOM 135 O GLY A 10 0.275 -5.369 2.220 1.00 0.00 O ATOM 0 H GLY A 10 3.642 -3.292 3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.825 -5.429 2.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.326 -5.647 4.233 1.00 0.00 H new ATOM 139 N GLN A 11 0.299 -3.609 3.554 1.00 0.00 N ATOM 140 CA GLN A 11 -1.128 -3.277 3.225 1.00 0.00 C ATOM 141 C GLN A 11 -1.351 -3.270 1.701 1.00 0.00 C ATOM 142 O GLN A 11 -0.434 -3.522 0.947 1.00 0.00 O ATOM 143 CB GLN A 11 -1.432 -1.912 3.795 1.00 0.00 C ATOM 144 CG GLN A 11 -2.013 -2.070 5.197 1.00 0.00 C ATOM 145 CD GLN A 11 -2.016 -0.710 5.892 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.937 0.020 5.853 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -3.000 -0.299 6.472 1.00 0.00 N flip ATOM 0 H GLN A 11 0.755 -2.977 4.212 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.789 -4.029 3.655 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.524 -1.310 3.831 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.139 -1.386 3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.027 -2.466 5.142 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.422 -2.784 5.771 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.847 -0.867 6.505 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.980 0.614 6.926 1.00 0.00 H new ATOM 156 N ASN A 12 -2.570 -2.961 1.267 1.00 0.00 N ATOM 157 CA ASN A 12 -2.845 -3.033 -0.207 1.00 0.00 C ATOM 158 C ASN A 12 -3.781 -1.959 -0.719 1.00 0.00 C ATOM 159 O ASN A 12 -3.385 -1.104 -1.478 1.00 0.00 O ATOM 160 CB ASN A 12 -3.476 -4.398 -0.506 1.00 0.00 C ATOM 161 CG ASN A 12 -2.384 -5.444 -0.735 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.230 -5.229 -0.445 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.715 -6.597 -1.252 1.00 0.00 N ATOM 0 H ASN A 12 -3.354 -2.673 1.853 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.891 -2.883 -0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.113 -4.702 0.324 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.113 -4.327 -1.388 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.002 -7.309 -1.409 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.687 -6.785 -1.499 1.00 0.00 H new ATOM 170 N LEU A 13 -4.993 -2.027 -0.328 1.00 0.00 N ATOM 171 CA LEU A 13 -5.971 -1.076 -0.881 1.00 0.00 C ATOM 172 C LEU A 13 -5.843 0.292 -0.231 1.00 0.00 C ATOM 173 O LEU A 13 -6.818 0.869 0.192 1.00 0.00 O ATOM 174 CB LEU A 13 -7.376 -1.631 -0.660 1.00 0.00 C ATOM 175 CG LEU A 13 -7.558 -2.880 -1.546 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.876 -3.579 -1.192 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.587 -2.478 -3.030 1.00 0.00 C ATOM 0 H LEU A 13 -5.359 -2.696 0.350 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.778 -0.953 -1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.520 -1.888 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.124 -0.878 -0.910 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.722 -3.557 -1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.000 -4.461 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.859 -3.880 -0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.707 -2.894 -1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.716 -3.368 -3.646 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.416 -1.792 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.649 -1.988 -3.293 1.00 0.00 H new ATOM 189 N CYS A 14 -4.627 0.774 -0.157 1.00 0.00 N ATOM 190 CA CYS A 14 -4.408 2.146 0.387 1.00 0.00 C ATOM 191 C CYS A 14 -3.685 3.008 -0.622 1.00 0.00 C ATOM 192 O CYS A 14 -3.682 2.717 -1.795 1.00 0.00 O ATOM 193 CB CYS A 14 -3.513 2.041 1.589 1.00 0.00 C ATOM 194 SG CYS A 14 -1.862 1.393 1.298 1.00 0.00 S ATOM 0 H CYS A 14 -3.784 0.280 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.376 2.584 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.418 3.032 2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.004 1.407 2.327 1.00 0.00 H new ATOM 199 N LEU A 15 -3.077 4.056 -0.124 1.00 0.00 N ATOM 200 CA LEU A 15 -2.291 4.953 -1.011 1.00 0.00 C ATOM 201 C LEU A 15 -0.841 4.939 -0.602 1.00 0.00 C ATOM 202 O LEU A 15 -0.509 5.256 0.523 1.00 0.00 O ATOM 203 CB LEU A 15 -2.816 6.368 -0.901 1.00 0.00 C ATOM 204 CG LEU A 15 -4.300 6.332 -1.181 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.880 7.718 -1.000 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.544 5.844 -2.599 1.00 0.00 C ATOM 0 H LEU A 15 -3.094 4.325 0.860 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.386 4.601 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.624 6.770 0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.309 7.020 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.785 5.647 -0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.951 7.693 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.711 8.052 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.396 8.408 -1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.616 5.820 -2.796 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.060 6.520 -3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.131 4.842 -2.715 1.00 0.00 H new ATOM 218 N CYS A 16 -0.004 4.575 -1.522 1.00 0.00 N ATOM 219 CA CYS A 16 1.459 4.518 -1.194 1.00 0.00 C ATOM 220 C CYS A 16 2.221 5.624 -1.915 1.00 0.00 C ATOM 221 O CYS A 16 2.632 6.592 -1.307 1.00 0.00 O ATOM 222 CB CYS A 16 2.006 3.158 -1.609 1.00 0.00 C ATOM 223 SG CYS A 16 1.541 1.743 -0.576 1.00 0.00 S ATOM 0 H CYS A 16 -0.253 4.316 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 16 1.588 4.662 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.679 2.957 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.094 3.221 -1.630 1.00 0.00 H new ATOM 228 N GLU A 17 2.394 5.466 -3.189 1.00 0.00 N ATOM 229 CA GLU A 17 3.128 6.511 -3.947 1.00 0.00 C ATOM 230 C GLU A 17 2.203 7.692 -4.249 1.00 0.00 C ATOM 231 O GLU A 17 1.489 7.696 -5.236 1.00 0.00 O ATOM 232 CB GLU A 17 3.646 5.910 -5.253 1.00 0.00 C ATOM 233 CG GLU A 17 4.805 4.961 -4.939 1.00 0.00 C ATOM 234 CD GLU A 17 6.044 5.780 -4.572 1.00 0.00 C ATOM 235 OE1 GLU A 17 6.267 6.764 -5.255 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.698 5.374 -3.624 1.00 0.00 O ATOM 0 H GLU A 17 2.065 4.670 -3.736 1.00 0.00 H new ATOM 0 HA GLU A 17 3.966 6.870 -3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.847 5.372 -5.763 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.978 6.701 -5.926 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.535 4.299 -4.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.016 4.328 -5.801 1.00 0.00 H new ATOM 243 N GLY A 18 2.231 8.666 -3.382 1.00 0.00 N ATOM 244 CA GLY A 18 1.375 9.864 -3.598 1.00 0.00 C ATOM 245 C GLY A 18 -0.096 9.534 -3.332 1.00 0.00 C ATOM 246 O GLY A 18 -0.464 9.160 -2.236 1.00 0.00 O ATOM 0 H GLY A 18 2.805 8.684 -2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.697 10.670 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.493 10.222 -4.621 1.00 0.00 H new ATOM 250 N SER A 19 -0.903 9.685 -4.351 1.00 0.00 N ATOM 251 CA SER A 19 -2.350 9.419 -4.206 1.00 0.00 C ATOM 252 C SER A 19 -2.723 8.189 -4.975 1.00 0.00 C ATOM 253 O SER A 19 -3.871 7.805 -5.067 1.00 0.00 O ATOM 254 CB SER A 19 -3.088 10.596 -4.773 1.00 0.00 C ATOM 255 OG SER A 19 -3.900 10.048 -5.802 1.00 0.00 O ATOM 0 H SER A 19 -0.611 9.984 -5.281 1.00 0.00 H new ATOM 0 HA SER A 19 -2.602 9.267 -3.157 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.692 11.089 -4.012 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.399 11.343 -5.167 1.00 0.00 H new ATOM 0 HG SER A 19 -4.507 9.380 -5.419 1.00 0.00 H new ATOM 261 N ASN A 20 -1.733 7.607 -5.490 1.00 0.00 N ATOM 262 CA ASN A 20 -1.929 6.375 -6.308 1.00 0.00 C ATOM 263 C ASN A 20 -2.148 5.157 -5.409 1.00 0.00 C ATOM 264 O ASN A 20 -1.450 4.968 -4.425 1.00 0.00 O ATOM 265 CB ASN A 20 -0.686 6.147 -7.167 1.00 0.00 C ATOM 266 CG ASN A 20 -0.550 7.288 -8.173 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.164 7.281 -9.221 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.241 8.287 -7.894 1.00 0.00 N ATOM 0 H ASN A 20 -0.765 7.914 -5.395 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.809 6.506 -6.938 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.201 6.096 -6.536 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.761 5.193 -7.690 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.342 9.058 -8.555 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.759 8.298 -7.015 1.00 0.00 H new ATOM 275 N VAL A 21 -3.119 4.356 -5.763 1.00 0.00 N ATOM 276 CA VAL A 21 -3.403 3.157 -4.951 1.00 0.00 C ATOM 277 C VAL A 21 -2.367 2.080 -5.203 1.00 0.00 C ATOM 278 O VAL A 21 -1.886 1.920 -6.309 1.00 0.00 O ATOM 279 CB VAL A 21 -4.803 2.613 -5.314 1.00 0.00 C ATOM 280 CG1 VAL A 21 -4.844 1.083 -5.163 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.865 3.206 -4.389 1.00 0.00 C ATOM 0 H VAL A 21 -3.720 4.487 -6.577 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.370 3.434 -3.897 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.006 2.894 -6.348 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.838 0.718 -5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.107 0.632 -5.827 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.617 0.813 -4.132 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.844 2.812 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.639 2.939 -3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.870 4.291 -4.490 1.00 0.00 H new ATOM 291 N CYS A 22 -2.047 1.358 -4.172 1.00 0.00 N ATOM 292 CA CYS A 22 -1.087 0.226 -4.356 1.00 0.00 C ATOM 293 C CYS A 22 -1.507 -0.961 -3.502 1.00 0.00 C ATOM 294 O CYS A 22 -1.224 -1.013 -2.324 1.00 0.00 O ATOM 295 CB CYS A 22 0.311 0.663 -3.954 1.00 0.00 C ATOM 296 SG CYS A 22 1.221 1.730 -5.099 1.00 0.00 S ATOM 0 H CYS A 22 -2.397 1.493 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.090 -0.067 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.238 1.182 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.907 -0.234 -3.786 1.00 0.00 H new ATOM 301 N GLY A 23 -2.149 -1.910 -4.125 1.00 0.00 N ATOM 302 CA GLY A 23 -2.639 -3.090 -3.365 1.00 0.00 C ATOM 303 C GLY A 23 -3.336 -4.354 -3.861 1.00 0.00 C ATOM 304 O GLY A 23 -3.048 -5.442 -3.407 1.00 0.00 O ATOM 0 H GLY A 23 -2.354 -1.918 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.763 -3.453 -2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.320 -2.675 -2.622 1.00 0.00 H new ATOM 308 N GLN A 24 -4.255 -4.188 -4.773 1.00 0.00 N ATOM 309 CA GLN A 24 -4.919 -5.372 -5.335 1.00 0.00 C ATOM 310 C GLN A 24 -4.094 -5.902 -6.491 1.00 0.00 C ATOM 311 O GLN A 24 -3.889 -5.219 -7.476 1.00 0.00 O ATOM 312 CB GLN A 24 -6.324 -4.999 -5.820 1.00 0.00 C ATOM 313 CG GLN A 24 -6.776 -6.016 -6.875 1.00 0.00 C ATOM 314 CD GLN A 24 -8.298 -5.961 -7.017 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.995 -5.442 -6.168 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.853 -6.486 -8.074 1.00 0.00 N ATOM 0 H GLN A 24 -4.565 -3.289 -5.143 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.006 -6.142 -4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.021 -4.991 -4.982 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.322 -3.994 -6.243 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.303 -5.798 -7.832 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.463 -7.019 -6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.273 -6.923 -8.790 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.867 -6.459 -8.184 1.00 0.00 H new ATOM 325 N GLY A 25 -3.632 -7.102 -6.350 1.00 0.00 N ATOM 326 CA GLY A 25 -2.760 -7.665 -7.400 1.00 0.00 C ATOM 327 C GLY A 25 -1.310 -7.356 -7.049 1.00 0.00 C ATOM 328 O GLY A 25 -0.401 -8.024 -7.505 1.00 0.00 O ATOM 0 H GLY A 25 -3.819 -7.715 -5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.909 -8.742 -7.477 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.013 -7.238 -8.370 1.00 0.00 H new ATOM 332 N ASN A 26 -1.121 -6.329 -6.239 1.00 0.00 N ATOM 333 CA ASN A 26 0.229 -5.963 -5.828 1.00 0.00 C ATOM 334 C ASN A 26 0.280 -5.764 -4.304 1.00 0.00 C ATOM 335 O ASN A 26 -0.740 -5.644 -3.667 1.00 0.00 O ATOM 336 CB ASN A 26 0.547 -4.652 -6.495 1.00 0.00 C ATOM 337 CG ASN A 26 -0.665 -4.182 -7.299 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.543 -3.406 -6.727 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -0.823 -4.515 -8.457 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.864 -5.743 -5.858 1.00 0.00 H new ATOM 0 HA ASN A 26 0.938 -6.743 -6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.812 -3.906 -5.746 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.410 -4.765 -7.151 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.140 -5.122 -8.911 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.638 -4.188 -8.975 1.00 0.00 H new ATOM 346 N LYS A 27 1.472 -5.737 -3.759 1.00 0.00 N ATOM 347 CA LYS A 27 1.611 -5.512 -2.276 1.00 0.00 C ATOM 348 C LYS A 27 2.477 -4.281 -2.008 1.00 0.00 C ATOM 349 O LYS A 27 3.365 -3.981 -2.773 1.00 0.00 O ATOM 350 CB LYS A 27 2.286 -6.741 -1.646 1.00 0.00 C ATOM 351 CG LYS A 27 2.234 -6.623 -0.117 1.00 0.00 C ATOM 352 CD LYS A 27 3.099 -7.750 0.513 1.00 0.00 C ATOM 353 CE LYS A 27 4.488 -7.228 0.978 1.00 0.00 C ATOM 354 NZ LYS A 27 4.891 -7.915 2.236 1.00 0.00 N ATOM 0 H LYS A 27 2.349 -5.859 -4.266 1.00 0.00 H new ATOM 0 HA LYS A 27 0.623 -5.357 -1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.782 -7.652 -1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.321 -6.813 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.603 -5.647 0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.204 -6.701 0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.570 -8.180 1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.237 -8.550 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.232 -7.406 0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.446 -6.151 1.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.927 -7.892 2.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.461 -7.430 3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.568 -8.903 2.211 1.00 0.00 H new ATOM 368 N CYS A 28 2.199 -3.576 -0.935 1.00 0.00 N ATOM 369 CA CYS A 28 3.070 -2.411 -0.610 1.00 0.00 C ATOM 370 C CYS A 28 3.903 -2.679 0.589 1.00 0.00 C ATOM 371 O CYS A 28 3.654 -3.572 1.364 1.00 0.00 O ATOM 372 CB CYS A 28 2.273 -1.167 -0.313 1.00 0.00 C ATOM 373 SG CYS A 28 2.254 0.135 -1.562 1.00 0.00 S ATOM 0 H CYS A 28 1.429 -3.753 -0.290 1.00 0.00 H new ATOM 0 HA CYS A 28 3.690 -2.258 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.242 -1.466 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.654 -0.738 0.613 1.00 0.00 H new ATOM 378 N ILE A 29 4.870 -1.879 0.687 1.00 0.00 N ATOM 379 CA ILE A 29 5.794 -1.941 1.844 1.00 0.00 C ATOM 380 C ILE A 29 6.256 -0.531 2.202 1.00 0.00 C ATOM 381 O ILE A 29 6.693 0.217 1.348 1.00 0.00 O ATOM 382 CB ILE A 29 7.003 -2.790 1.453 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.615 -4.280 1.388 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.139 -2.598 2.460 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.118 -4.783 2.761 1.00 0.00 C ATOM 0 H ILE A 29 5.087 -1.152 0.005 1.00 0.00 H new ATOM 0 HA ILE A 29 5.289 -2.381 2.704 1.00 0.00 H new ATOM 0 HB ILE A 29 7.342 -2.467 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.835 -4.424 0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.475 -4.870 1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.992 -3.210 2.167 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.434 -1.549 2.480 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.801 -2.899 3.452 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.851 -5.837 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.908 -4.660 3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.244 -4.207 3.065 1.00 0.00 H new ATOM 397 N LEU A 30 6.155 -0.190 3.455 1.00 0.00 N ATOM 398 CA LEU A 30 6.621 1.159 3.862 1.00 0.00 C ATOM 399 C LEU A 30 8.138 1.164 3.948 1.00 0.00 C ATOM 400 O LEU A 30 8.712 0.467 4.762 1.00 0.00 O ATOM 401 CB LEU A 30 6.059 1.521 5.245 1.00 0.00 C ATOM 402 CG LEU A 30 4.559 1.856 5.180 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.125 2.368 6.549 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.274 2.957 4.140 1.00 0.00 C ATOM 0 H LEU A 30 5.778 -0.775 4.201 1.00 0.00 H new ATOM 0 HA LEU A 30 6.277 1.883 3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.217 0.689 5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.605 2.374 5.648 1.00 0.00 H new ATOM 0 HG LEU A 30 4.013 0.957 4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.063 2.612 6.526 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.304 1.598 7.299 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.697 3.261 6.802 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.205 3.170 4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.819 3.862 4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.596 2.619 3.155 1.00 0.00 H new ATOM 490 N ASN A 37 8.091 4.836 1.112 1.00 0.00 N ATOM 491 CA ASN A 37 7.059 3.846 0.693 1.00 0.00 C ATOM 492 C ASN A 37 7.429 3.154 -0.615 1.00 0.00 C ATOM 493 O ASN A 37 8.250 3.632 -1.373 1.00 0.00 O ATOM 494 CB ASN A 37 5.728 4.576 0.499 1.00 0.00 C ATOM 495 CG ASN A 37 5.431 5.443 1.725 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.230 5.434 2.232 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 6.289 6.140 2.230 1.00 0.00 N flip ATOM 0 HA ASN A 37 6.987 3.086 1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.770 5.197 -0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.925 3.854 0.349 1.00 0.00 H new ATOM 0 HD21 ASN A 37 7.231 6.153 1.839 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.067 6.712 3.045 1.00 0.00 H new ATOM 504 N GLN A 38 6.803 2.032 -0.846 1.00 0.00 N ATOM 505 CA GLN A 38 7.042 1.301 -2.101 1.00 0.00 C ATOM 506 C GLN A 38 5.830 0.438 -2.434 1.00 0.00 C ATOM 507 O GLN A 38 5.018 0.152 -1.575 1.00 0.00 O ATOM 508 CB GLN A 38 8.276 0.407 -1.956 1.00 0.00 C ATOM 509 CG GLN A 38 8.559 -0.286 -3.297 1.00 0.00 C ATOM 510 CD GLN A 38 10.072 -0.408 -3.490 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.702 -1.328 -3.007 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.693 0.503 -4.189 1.00 0.00 N ATOM 0 H GLN A 38 6.135 1.596 -0.210 1.00 0.00 H new ATOM 0 HA GLN A 38 7.208 2.020 -2.903 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.137 1.002 -1.652 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.111 -0.337 -1.176 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.097 -1.273 -3.315 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.121 0.286 -4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.170 1.278 -4.597 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.702 0.440 -4.327 1.00 0.00 H new ATOM 521 N CYS A 39 5.734 0.042 -3.672 1.00 0.00 N ATOM 522 CA CYS A 39 4.578 -0.788 -4.100 1.00 0.00 C ATOM 523 C CYS A 39 5.062 -2.044 -4.827 1.00 0.00 C ATOM 524 O CYS A 39 5.119 -2.069 -6.042 1.00 0.00 O ATOM 525 CB CYS A 39 3.746 0.044 -5.054 1.00 0.00 C ATOM 526 SG CYS A 39 3.135 1.639 -4.450 1.00 0.00 S ATOM 0 H CYS A 39 6.408 0.259 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 39 3.997 -1.094 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.341 0.228 -5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.887 -0.552 -5.360 1.00 0.00 H new ATOM 531 N VAL A 40 5.400 -3.068 -4.081 1.00 0.00 N ATOM 532 CA VAL A 40 5.910 -4.313 -4.769 1.00 0.00 C ATOM 533 C VAL A 40 4.798 -5.298 -5.076 1.00 0.00 C ATOM 534 O VAL A 40 3.937 -5.556 -4.282 1.00 0.00 O ATOM 535 CB VAL A 40 6.952 -4.990 -3.906 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.585 -4.789 -2.445 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.013 -6.494 -4.211 1.00 0.00 C ATOM 0 H VAL A 40 5.351 -3.106 -3.063 1.00 0.00 H new ATOM 0 HA VAL A 40 6.349 -3.999 -5.716 1.00 0.00 H new ATOM 0 HB VAL A 40 7.928 -4.552 -4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.329 -5.273 -1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.556 -3.723 -2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.606 -5.227 -2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.768 -6.963 -3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.041 -6.946 -4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.273 -6.642 -5.259 1.00 0.00 H new ATOM 547 N THR A 41 4.896 -5.856 -6.220 1.00 0.00 N ATOM 548 CA THR A 41 3.862 -6.825 -6.669 1.00 0.00 C ATOM 549 C THR A 41 3.546 -7.859 -5.580 1.00 0.00 C ATOM 550 O THR A 41 4.295 -8.031 -4.640 1.00 0.00 O ATOM 551 CB THR A 41 4.348 -7.543 -7.926 1.00 0.00 C ATOM 552 OG1 THR A 41 3.364 -8.532 -8.182 1.00 0.00 O ATOM 553 CG2 THR A 41 5.635 -8.325 -7.669 1.00 0.00 C ATOM 0 H THR A 41 5.652 -5.691 -6.884 1.00 0.00 H new ATOM 0 HA THR A 41 2.949 -6.269 -6.882 1.00 0.00 H new ATOM 0 HB THR A 41 4.514 -6.817 -8.722 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.610 -9.038 -8.985 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.948 -8.822 -8.587 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.417 -7.640 -7.341 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.459 -9.072 -6.895 1.00 0.00 H new ATOM 561 N GLY A 42 2.434 -8.525 -5.740 1.00 0.00 N ATOM 562 CA GLY A 42 2.023 -9.545 -4.731 1.00 0.00 C ATOM 563 C GLY A 42 0.688 -9.742 -4.011 1.00 0.00 C ATOM 564 O GLY A 42 -0.356 -9.415 -4.543 1.00 0.00 O ATOM 0 H GLY A 42 1.793 -8.407 -6.525 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.214 -10.502 -5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.753 -9.444 -3.928 1.00 0.00 H new ATOM 568 N GLU A 43 0.752 -10.272 -2.815 1.00 0.00 N ATOM 569 CA GLU A 43 -0.502 -10.480 -2.023 1.00 0.00 C ATOM 570 C GLU A 43 -0.390 -9.771 -0.672 1.00 0.00 C ATOM 571 O GLU A 43 0.658 -9.763 -0.057 1.00 0.00 O ATOM 572 CB GLU A 43 -0.707 -11.980 -1.790 1.00 0.00 C ATOM 573 CG GLU A 43 -2.210 -12.268 -1.670 1.00 0.00 C ATOM 574 CD GLU A 43 -2.414 -13.608 -0.964 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.239 -14.608 -1.640 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.733 -13.557 0.212 1.00 0.00 O ATOM 0 H GLU A 43 1.612 -10.568 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.348 -10.069 -2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.279 -12.551 -2.614 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.190 -12.294 -0.883 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.701 -11.471 -1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.667 -12.292 -2.659 1.00 0.00 H new ATOM 583 N GLY A 44 -1.473 -9.196 -0.229 1.00 0.00 N ATOM 584 CA GLY A 44 -1.434 -8.480 1.074 1.00 0.00 C ATOM 585 C GLY A 44 -2.847 -8.286 1.624 1.00 0.00 C ATOM 586 O GLY A 44 -3.811 -8.734 1.036 1.00 0.00 O ATOM 0 H GLY A 44 -2.374 -9.191 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.835 -9.045 1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.951 -7.511 0.948 1.00 0.00 H new ATOM 590 N THR A 45 -2.936 -7.621 2.747 1.00 0.00 N ATOM 591 CA THR A 45 -4.271 -7.386 3.366 1.00 0.00 C ATOM 592 C THR A 45 -4.726 -5.934 3.072 1.00 0.00 C ATOM 593 O THR A 45 -3.905 -5.068 2.850 1.00 0.00 O ATOM 594 CB THR A 45 -4.136 -7.617 4.882 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.180 -8.516 5.210 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.424 -6.352 5.708 1.00 0.00 C ATOM 0 H THR A 45 -2.144 -7.233 3.259 1.00 0.00 H new ATOM 0 HA THR A 45 -5.017 -8.066 2.955 1.00 0.00 H new ATOM 0 HB THR A 45 -3.123 -7.955 5.098 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.154 -8.711 6.170 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.313 -6.577 6.769 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.721 -5.567 5.428 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.442 -6.014 5.513 1.00 0.00 H new ATOM 604 N PRO A 46 -6.029 -5.695 3.076 1.00 0.00 N ATOM 605 CA PRO A 46 -6.555 -4.339 2.886 1.00 0.00 C ATOM 606 C PRO A 46 -5.948 -3.377 3.904 1.00 0.00 C ATOM 607 O PRO A 46 -4.900 -3.642 4.454 1.00 0.00 O ATOM 608 CB PRO A 46 -8.078 -4.470 3.102 1.00 0.00 C ATOM 609 CG PRO A 46 -8.375 -5.976 3.391 1.00 0.00 C ATOM 610 CD PRO A 46 -7.052 -6.734 3.276 1.00 0.00 C ATOM 0 HA PRO A 46 -6.313 -3.940 1.901 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.404 -3.847 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.622 -4.133 2.220 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.802 -6.099 4.386 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.104 -6.366 2.681 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.852 -7.316 4.176 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.071 -7.434 2.441 1.00 0.00 H new ATOM 618 N GLU A 47 -6.614 -2.273 4.109 1.00 0.00 N ATOM 619 CA GLU A 47 -6.129 -1.275 5.074 1.00 0.00 C ATOM 620 C GLU A 47 -7.076 -1.180 6.303 1.00 0.00 C ATOM 621 O GLU A 47 -7.995 -0.384 6.303 1.00 0.00 O ATOM 622 CB GLU A 47 -6.103 0.078 4.364 1.00 0.00 C ATOM 623 CG GLU A 47 -5.584 1.128 5.326 1.00 0.00 C ATOM 624 CD GLU A 47 -6.694 2.140 5.630 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.241 2.649 4.665 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.932 2.347 6.808 1.00 0.00 O ATOM 0 H GLU A 47 -7.484 -2.027 3.637 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.139 -1.563 5.428 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.466 0.028 3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.103 0.343 4.021 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.246 0.655 6.248 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.722 1.637 4.894 1.00 0.00 H new