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= -0.924! USER MOD Single : A 7 THR OG1 : rot -11:sc= 0.937! USER MOD Single : A 9 SER OG : rot 180:sc= 0.0279 USER MOD Single : A 11 GLN :FLIP amide:sc= -4.25! C(o=-9.5!,f=-4.2!) USER MOD Single : A 12 ASN : amide:sc= -2.16! C(o=-2.2!,f=-11!) USER MOD Single : A 19 SER OG : rot 56:sc= 0.798! USER MOD Single : A 20 ASN : amide:sc= 0.0509 X(o=0.051,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.99,f=0) USER MOD Single : A 26 ASN : amide:sc= -5.36! C(o=-5.4!,f=-5.7!) USER MOD Single : A 27 LYS NZ :NH3+ -103:sc= -3.8! (180deg=-5.5!) USER MOD Single : A 37 ASN : amide:sc= -1.49! C(o=-1.5!,f=-1.3!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.53 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -13.152 5.589 -3.524 1.00 0.00 N ATOM 20 CA VAL A 2 -11.794 5.992 -3.093 1.00 0.00 C ATOM 21 C VAL A 2 -11.377 5.161 -1.873 1.00 0.00 C ATOM 22 O VAL A 2 -12.156 4.376 -1.370 1.00 0.00 O ATOM 23 CB VAL A 2 -11.843 7.473 -2.713 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.480 8.130 -2.968 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.901 8.171 -3.570 1.00 0.00 C ATOM 0 HA VAL A 2 -11.073 5.828 -3.894 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.091 7.564 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.527 9.184 -2.694 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.718 7.633 -2.368 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.225 8.041 -4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.944 9.228 -3.306 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.640 8.070 -4.624 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.874 7.713 -3.391 1.00 0.00 H new ATOM 35 N TYR A 3 -10.158 5.346 -1.427 1.00 0.00 N ATOM 36 CA TYR A 3 -9.688 4.584 -0.230 1.00 0.00 C ATOM 37 C TYR A 3 -9.016 5.520 0.765 1.00 0.00 C ATOM 38 O TYR A 3 -9.007 6.723 0.590 1.00 0.00 O ATOM 39 CB TYR A 3 -8.669 3.523 -0.667 1.00 0.00 C ATOM 40 CG TYR A 3 -9.411 2.304 -1.222 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.960 1.372 -0.366 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.536 2.118 -2.584 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.625 0.269 -0.862 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.201 1.014 -3.080 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.752 0.082 -2.223 1.00 0.00 C ATOM 46 OH TYR A 3 -11.421 -1.019 -2.720 1.00 0.00 O ATOM 0 H TYR A 3 -9.475 5.985 -1.835 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.550 4.112 0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.003 3.933 -1.426 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.047 3.230 0.179 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.869 1.507 0.702 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.111 2.840 -3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.049 -0.453 -0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.291 0.878 -4.148 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.415 -0.991 -3.700 1.00 0.00 H new ATOM 56 N THR A 4 -8.466 4.938 1.787 1.00 0.00 N ATOM 57 CA THR A 4 -7.760 5.745 2.809 1.00 0.00 C ATOM 58 C THR A 4 -6.263 5.628 2.564 1.00 0.00 C ATOM 59 O THR A 4 -5.847 4.998 1.621 1.00 0.00 O ATOM 60 CB THR A 4 -8.110 5.193 4.201 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.985 5.464 5.021 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.216 3.667 4.175 1.00 0.00 C ATOM 0 H THR A 4 -8.476 3.933 1.959 1.00 0.00 H new ATOM 0 HA THR A 4 -8.059 6.792 2.751 1.00 0.00 H new ATOM 0 HB THR A 4 -9.047 5.634 4.540 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.154 5.133 5.928 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.464 3.302 5.172 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.996 3.368 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.263 3.241 3.860 1.00 0.00 H new ATOM 70 N ASP A 5 -5.488 6.243 3.389 1.00 0.00 N ATOM 71 CA ASP A 5 -4.035 6.129 3.225 1.00 0.00 C ATOM 72 C ASP A 5 -3.512 4.982 4.082 1.00 0.00 C ATOM 73 O ASP A 5 -4.108 4.631 5.080 1.00 0.00 O ATOM 74 CB ASP A 5 -3.406 7.422 3.698 1.00 0.00 C ATOM 75 CG ASP A 5 -4.455 8.536 3.674 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.611 9.112 2.611 1.00 0.00 O ATOM 77 OD2 ASP A 5 -5.039 8.751 4.723 1.00 0.00 O ATOM 0 H ASP A 5 -5.799 6.820 4.170 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.789 5.939 2.180 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.012 7.300 4.707 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.565 7.686 3.057 1.00 0.00 H new ATOM 82 N CYS A 6 -2.414 4.424 3.682 1.00 0.00 N ATOM 83 CA CYS A 6 -1.822 3.340 4.499 1.00 0.00 C ATOM 84 C CYS A 6 -1.182 3.897 5.742 1.00 0.00 C ATOM 85 O CYS A 6 -1.097 5.091 5.946 1.00 0.00 O ATOM 86 CB CYS A 6 -0.688 2.673 3.718 1.00 0.00 C ATOM 87 SG CYS A 6 -1.078 1.327 2.614 1.00 0.00 S ATOM 0 H CYS A 6 -1.904 4.667 2.833 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.623 2.644 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.192 3.447 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.039 2.305 4.442 1.00 0.00 H new ATOM 92 N THR A 7 -0.745 2.999 6.537 1.00 0.00 N ATOM 93 CA THR A 7 -0.027 3.381 7.782 1.00 0.00 C ATOM 94 C THR A 7 0.888 2.254 8.213 1.00 0.00 C ATOM 95 O THR A 7 1.451 2.274 9.286 1.00 0.00 O ATOM 96 CB THR A 7 -1.043 3.673 8.888 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.261 3.962 10.037 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.835 2.415 9.254 1.00 0.00 C ATOM 0 H THR A 7 -0.848 1.995 6.389 1.00 0.00 H new ATOM 0 HA THR A 7 0.570 4.273 7.594 1.00 0.00 H new ATOM 0 HB THR A 7 -1.724 4.463 8.570 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.675 3.731 9.862 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.550 2.651 10.042 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.370 2.053 8.376 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.150 1.643 9.605 1.00 0.00 H new ATOM 106 N GLU A 8 1.048 1.331 7.326 1.00 0.00 N ATOM 107 CA GLU A 8 1.872 0.123 7.617 1.00 0.00 C ATOM 108 C GLU A 8 2.405 -0.452 6.317 1.00 0.00 C ATOM 109 O GLU A 8 2.051 -0.003 5.245 1.00 0.00 O ATOM 110 CB GLU A 8 0.988 -0.949 8.294 1.00 0.00 C ATOM 111 CG GLU A 8 0.990 -0.780 9.821 1.00 0.00 C ATOM 112 CD GLU A 8 2.320 -1.272 10.395 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.257 -0.493 10.342 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.322 -2.399 10.861 1.00 0.00 O ATOM 0 H GLU A 8 0.639 1.354 6.392 1.00 0.00 H new ATOM 0 HA GLU A 8 2.697 0.403 8.272 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.032 -0.875 7.918 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.352 -1.943 8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.837 0.268 10.080 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.165 -1.341 10.259 1.00 0.00 H new ATOM 121 N SER A 9 3.242 -1.437 6.431 1.00 0.00 N ATOM 122 CA SER A 9 3.788 -2.058 5.222 1.00 0.00 C ATOM 123 C SER A 9 2.879 -3.192 4.769 1.00 0.00 C ATOM 124 O SER A 9 2.127 -3.739 5.552 1.00 0.00 O ATOM 125 CB SER A 9 5.154 -2.629 5.566 1.00 0.00 C ATOM 126 OG SER A 9 5.545 -1.918 6.731 1.00 0.00 O ATOM 0 H SER A 9 3.566 -1.833 7.313 1.00 0.00 H new ATOM 0 HA SER A 9 3.863 -1.320 4.423 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.102 -3.702 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.864 -2.481 4.752 1.00 0.00 H new ATOM 0 HG SER A 9 6.426 -2.230 7.024 1.00 0.00 H new ATOM 132 N GLY A 10 2.963 -3.520 3.523 1.00 0.00 N ATOM 133 CA GLY A 10 2.128 -4.658 3.010 1.00 0.00 C ATOM 134 C GLY A 10 0.793 -4.181 2.406 1.00 0.00 C ATOM 135 O GLY A 10 0.450 -4.541 1.298 1.00 0.00 O ATOM 0 H GLY A 10 3.561 -3.065 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.691 -5.206 2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.927 -5.354 3.825 1.00 0.00 H new ATOM 139 N GLN A 11 0.073 -3.389 3.154 1.00 0.00 N ATOM 140 CA GLN A 11 -1.281 -2.921 2.683 1.00 0.00 C ATOM 141 C GLN A 11 -1.280 -2.577 1.181 1.00 0.00 C ATOM 142 O GLN A 11 -0.236 -2.394 0.589 1.00 0.00 O ATOM 143 CB GLN A 11 -1.657 -1.680 3.484 1.00 0.00 C ATOM 144 CG GLN A 11 -2.152 -2.087 4.871 1.00 0.00 C ATOM 145 CD GLN A 11 -0.970 -2.597 5.669 1.00 0.00 C ATOM 146 OE1 GLN A 11 0.093 -1.856 5.726 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -0.996 -3.667 6.241 1.00 0.00 N flip ATOM 0 H GLN A 11 0.355 -3.042 4.070 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.002 -3.725 2.834 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.794 -1.020 3.575 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.433 -1.120 2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.611 -1.236 5.375 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.916 -2.860 4.789 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.832 -4.249 6.196 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.182 -3.984 6.767 1.00 0.00 H new ATOM 156 N ASN A 12 -2.472 -2.474 0.597 1.00 0.00 N ATOM 157 CA ASN A 12 -2.543 -2.198 -0.883 1.00 0.00 C ATOM 158 C ASN A 12 -3.660 -1.228 -1.267 1.00 0.00 C ATOM 159 O ASN A 12 -3.424 -0.273 -1.979 1.00 0.00 O ATOM 160 CB ASN A 12 -2.783 -3.521 -1.625 1.00 0.00 C ATOM 161 CG ASN A 12 -1.537 -4.404 -1.547 1.00 0.00 C ATOM 162 OD1 ASN A 12 -0.488 -3.986 -1.110 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.613 -5.637 -1.970 1.00 0.00 N ATOM 0 H ASN A 12 -3.370 -2.567 1.072 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.596 -1.736 -1.162 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.635 -4.042 -1.188 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.032 -3.322 -2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.792 -6.241 -1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.493 -5.996 -2.339 1.00 0.00 H new ATOM 170 N LEU A 13 -4.843 -1.486 -0.808 1.00 0.00 N ATOM 171 CA LEU A 13 -5.981 -0.605 -1.200 1.00 0.00 C ATOM 172 C LEU A 13 -5.941 0.688 -0.414 1.00 0.00 C ATOM 173 O LEU A 13 -6.948 1.164 0.067 1.00 0.00 O ATOM 174 CB LEU A 13 -7.313 -1.320 -0.926 1.00 0.00 C ATOM 175 CG LEU A 13 -7.396 -2.590 -1.774 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.345 -3.583 -1.102 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.945 -2.245 -3.167 1.00 0.00 C ATOM 0 H LEU A 13 -5.077 -2.259 -0.185 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.895 -0.382 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.392 -1.571 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.147 -0.659 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.402 -3.027 -1.868 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.408 -4.490 -1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.969 -3.831 -0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.336 -3.137 -1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.003 -3.151 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.940 -1.810 -3.069 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.282 -1.529 -3.652 1.00 0.00 H new ATOM 189 N CYS A 14 -4.766 1.219 -0.305 1.00 0.00 N ATOM 190 CA CYS A 14 -4.596 2.521 0.376 1.00 0.00 C ATOM 191 C CYS A 14 -3.940 3.468 -0.571 1.00 0.00 C ATOM 192 O CYS A 14 -4.112 3.375 -1.758 1.00 0.00 O ATOM 193 CB CYS A 14 -3.623 2.367 1.526 1.00 0.00 C ATOM 194 SG CYS A 14 -1.890 2.250 1.060 1.00 0.00 S ATOM 0 H CYS A 14 -3.906 0.803 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.571 2.871 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.744 3.216 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.891 1.473 2.089 1.00 0.00 H new ATOM 199 N LEU A 15 -3.175 4.350 -0.006 1.00 0.00 N ATOM 200 CA LEU A 15 -2.360 5.262 -0.831 1.00 0.00 C ATOM 201 C LEU A 15 -0.921 4.972 -0.550 1.00 0.00 C ATOM 202 O LEU A 15 -0.349 5.420 0.423 1.00 0.00 O ATOM 203 CB LEU A 15 -2.706 6.690 -0.517 1.00 0.00 C ATOM 204 CG LEU A 15 -4.195 6.849 -0.762 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.616 8.255 -0.415 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.515 6.567 -2.231 1.00 0.00 C ATOM 0 H LEU A 15 -3.081 4.477 1.002 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.560 5.109 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.458 6.929 0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.136 7.373 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.738 6.141 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.686 8.368 -0.591 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.398 8.451 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.069 8.963 -1.037 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.586 6.683 -2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.970 7.268 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.217 5.548 -2.479 1.00 0.00 H new ATOM 218 N CYS A 16 -0.375 4.219 -1.424 1.00 0.00 N ATOM 219 CA CYS A 16 1.000 3.727 -1.221 1.00 0.00 C ATOM 220 C CYS A 16 2.008 4.615 -1.940 1.00 0.00 C ATOM 221 O CYS A 16 2.975 5.064 -1.355 1.00 0.00 O ATOM 222 CB CYS A 16 1.035 2.328 -1.804 1.00 0.00 C ATOM 223 SG CYS A 16 0.231 1.002 -0.857 1.00 0.00 S ATOM 0 H CYS A 16 -0.822 3.913 -2.288 1.00 0.00 H new ATOM 0 HA CYS A 16 1.264 3.734 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.573 2.364 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.079 2.051 -1.950 1.00 0.00 H new ATOM 228 N GLU A 17 1.763 4.852 -3.193 1.00 0.00 N ATOM 229 CA GLU A 17 2.692 5.713 -3.968 1.00 0.00 C ATOM 230 C GLU A 17 2.189 7.158 -3.963 1.00 0.00 C ATOM 231 O GLU A 17 1.378 7.538 -4.784 1.00 0.00 O ATOM 232 CB GLU A 17 2.745 5.202 -5.414 1.00 0.00 C ATOM 233 CG GLU A 17 3.835 4.133 -5.551 1.00 0.00 C ATOM 234 CD GLU A 17 5.117 4.786 -6.074 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.080 5.207 -7.219 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.058 4.827 -5.300 1.00 0.00 O ATOM 0 H GLU A 17 0.964 4.489 -3.713 1.00 0.00 H new ATOM 0 HA GLU A 17 3.684 5.679 -3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.778 4.786 -5.697 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.948 6.029 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.021 3.660 -4.587 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.508 3.348 -6.233 1.00 0.00 H new ATOM 243 N GLY A 18 2.679 7.933 -3.036 1.00 0.00 N ATOM 244 CA GLY A 18 2.235 9.353 -2.962 1.00 0.00 C ATOM 245 C GLY A 18 0.735 9.426 -2.668 1.00 0.00 C ATOM 246 O GLY A 18 0.324 9.419 -1.525 1.00 0.00 O ATOM 0 H GLY A 18 3.361 7.649 -2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.791 9.875 -2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.453 9.859 -3.903 1.00 0.00 H new ATOM 250 N SER A 19 -0.049 9.498 -3.716 1.00 0.00 N ATOM 251 CA SER A 19 -1.520 9.575 -3.541 1.00 0.00 C ATOM 252 C SER A 19 -2.199 8.573 -4.430 1.00 0.00 C ATOM 253 O SER A 19 -3.410 8.487 -4.501 1.00 0.00 O ATOM 254 CB SER A 19 -1.960 10.954 -3.930 1.00 0.00 C ATOM 255 OG SER A 19 -2.896 10.744 -4.976 1.00 0.00 O ATOM 0 H SER A 19 0.273 9.506 -4.684 1.00 0.00 H new ATOM 0 HA SER A 19 -1.783 9.360 -2.505 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.415 11.478 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.118 11.560 -4.266 1.00 0.00 H new ATOM 0 HG SER A 19 -3.609 10.150 -4.662 1.00 0.00 H new ATOM 261 N ASN A 20 -1.395 7.852 -5.076 1.00 0.00 N ATOM 262 CA ASN A 20 -1.903 6.807 -6.011 1.00 0.00 C ATOM 263 C ASN A 20 -2.335 5.557 -5.237 1.00 0.00 C ATOM 264 O ASN A 20 -1.692 5.156 -4.270 1.00 0.00 O ATOM 265 CB ASN A 20 -0.788 6.436 -6.989 1.00 0.00 C ATOM 266 CG ASN A 20 -0.532 7.611 -7.936 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.283 7.851 -8.861 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.513 8.365 -7.740 1.00 0.00 N ATOM 0 H ASN A 20 -0.379 7.920 -5.016 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.766 7.199 -6.550 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.123 6.189 -6.443 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.068 5.550 -7.558 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.698 9.152 -8.362 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.146 8.168 -6.965 1.00 0.00 H new ATOM 275 N VAL A 21 -3.420 4.963 -5.670 1.00 0.00 N ATOM 276 CA VAL A 21 -3.903 3.763 -4.966 1.00 0.00 C ATOM 277 C VAL A 21 -3.171 2.524 -5.423 1.00 0.00 C ATOM 278 O VAL A 21 -2.964 2.316 -6.603 1.00 0.00 O ATOM 279 CB VAL A 21 -5.411 3.545 -5.234 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.739 2.035 -5.219 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.236 4.193 -4.132 1.00 0.00 C ATOM 0 H VAL A 21 -3.977 5.261 -6.471 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.723 3.926 -3.904 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.646 3.984 -6.204 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.803 1.892 -5.409 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.161 1.529 -5.993 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.485 1.617 -4.245 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.296 4.034 -4.330 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.975 3.747 -3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.029 5.263 -4.103 1.00 0.00 H new ATOM 291 N CYS A 22 -2.796 1.728 -4.479 1.00 0.00 N ATOM 292 CA CYS A 22 -2.271 0.359 -4.853 1.00 0.00 C ATOM 293 C CYS A 22 -3.457 -0.621 -4.860 1.00 0.00 C ATOM 294 O CYS A 22 -4.393 -0.455 -4.113 1.00 0.00 O ATOM 295 CB CYS A 22 -1.163 -0.113 -3.922 1.00 0.00 C ATOM 296 SG CYS A 22 0.405 -0.643 -4.707 1.00 0.00 S ATOM 0 H CYS A 22 -2.820 1.938 -3.481 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.819 0.408 -5.844 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.938 0.694 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.546 -0.946 -3.332 1.00 0.00 H new ATOM 301 N GLY A 23 -3.371 -1.647 -5.664 1.00 0.00 N ATOM 302 CA GLY A 23 -4.529 -2.502 -5.876 1.00 0.00 C ATOM 303 C GLY A 23 -4.234 -3.899 -5.433 1.00 0.00 C ATOM 304 O GLY A 23 -3.280 -4.522 -5.848 1.00 0.00 O ATOM 0 H GLY A 23 -2.532 -1.916 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.383 -2.111 -5.323 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.803 -2.499 -6.931 1.00 0.00 H new ATOM 308 N GLN A 24 -5.065 -4.326 -4.595 1.00 0.00 N ATOM 309 CA GLN A 24 -4.977 -5.712 -4.057 1.00 0.00 C ATOM 310 C GLN A 24 -4.500 -6.667 -5.144 1.00 0.00 C ATOM 311 O GLN A 24 -4.994 -6.654 -6.255 1.00 0.00 O ATOM 312 CB GLN A 24 -6.369 -6.145 -3.589 1.00 0.00 C ATOM 313 CG GLN A 24 -6.226 -7.123 -2.423 1.00 0.00 C ATOM 314 CD GLN A 24 -7.550 -7.864 -2.220 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.640 -7.365 -2.735 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -7.603 -8.902 -1.591 1.00 0.00 N flip ATOM 0 H GLN A 24 -5.842 -3.776 -4.227 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.270 -5.735 -3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.949 -5.275 -3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.912 -6.615 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.425 -7.834 -2.626 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.953 -6.586 -1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.754 -9.297 -1.186 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.496 -9.379 -1.468 1.00 0.00 H new ATOM 325 N GLY A 25 -3.548 -7.469 -4.786 1.00 0.00 N ATOM 326 CA GLY A 25 -2.928 -8.386 -5.771 1.00 0.00 C ATOM 327 C GLY A 25 -1.423 -8.163 -5.728 1.00 0.00 C ATOM 328 O GLY A 25 -0.643 -9.060 -5.977 1.00 0.00 O ATOM 0 H GLY A 25 -3.167 -7.530 -3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.168 -9.422 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.315 -8.191 -6.771 1.00 0.00 H new ATOM 332 N ASN A 26 -1.054 -6.945 -5.407 1.00 0.00 N ATOM 333 CA ASN A 26 0.358 -6.615 -5.277 1.00 0.00 C ATOM 334 C ASN A 26 0.715 -6.565 -3.785 1.00 0.00 C ATOM 335 O ASN A 26 0.018 -7.124 -2.962 1.00 0.00 O ATOM 336 CB ASN A 26 0.576 -5.250 -5.913 1.00 0.00 C ATOM 337 CG ASN A 26 -0.700 -4.799 -6.624 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.170 -3.695 -6.432 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.283 -5.613 -7.462 1.00 0.00 N ATOM 0 H ASN A 26 -1.696 -6.172 -5.232 1.00 0.00 H new ATOM 0 HA ASN A 26 0.986 -7.358 -5.768 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.854 -4.523 -5.150 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.401 -5.297 -6.623 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.129 -5.321 -7.952 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.893 -6.541 -7.627 1.00 0.00 H new ATOM 346 N LYS A 27 1.784 -5.909 -3.467 1.00 0.00 N ATOM 347 CA LYS A 27 2.182 -5.815 -2.026 1.00 0.00 C ATOM 348 C LYS A 27 2.994 -4.539 -1.745 1.00 0.00 C ATOM 349 O LYS A 27 4.162 -4.458 -2.069 1.00 0.00 O ATOM 350 CB LYS A 27 3.046 -7.029 -1.695 1.00 0.00 C ATOM 351 CG LYS A 27 2.910 -7.360 -0.207 1.00 0.00 C ATOM 352 CD LYS A 27 4.086 -8.252 0.233 1.00 0.00 C ATOM 353 CE LYS A 27 5.088 -7.424 1.052 1.00 0.00 C ATOM 354 NZ LYS A 27 4.608 -7.268 2.455 1.00 0.00 N ATOM 0 H LYS A 27 2.401 -5.435 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 27 1.281 -5.784 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.739 -7.883 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.088 -6.825 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.897 -6.442 0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.965 -7.870 -0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.718 -9.088 0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.580 -8.677 -0.641 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.063 -7.911 1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.219 -6.443 0.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.216 -6.313 2.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.870 -7.974 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.403 -7.407 3.111 1.00 0.00 H new ATOM 368 N CYS A 28 2.378 -3.567 -1.130 1.00 0.00 N ATOM 369 CA CYS A 28 3.163 -2.343 -0.815 1.00 0.00 C ATOM 370 C CYS A 28 4.005 -2.571 0.409 1.00 0.00 C ATOM 371 O CYS A 28 3.717 -3.413 1.215 1.00 0.00 O ATOM 372 CB CYS A 28 2.278 -1.154 -0.517 1.00 0.00 C ATOM 373 SG CYS A 28 0.950 -0.718 -1.654 1.00 0.00 S ATOM 0 H CYS A 28 1.400 -3.564 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 28 3.772 -2.136 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.827 -1.322 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.925 -0.282 -0.424 1.00 0.00 H new ATOM 378 N ILE A 29 5.024 -1.805 0.510 1.00 0.00 N ATOM 379 CA ILE A 29 5.908 -1.896 1.715 1.00 0.00 C ATOM 380 C ILE A 29 6.355 -0.495 2.150 1.00 0.00 C ATOM 381 O ILE A 29 6.689 0.334 1.327 1.00 0.00 O ATOM 382 CB ILE A 29 7.140 -2.716 1.357 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.759 -4.199 1.139 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.191 -2.599 2.471 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.183 -4.829 2.426 1.00 0.00 C ATOM 0 H ILE A 29 5.302 -1.109 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 29 5.358 -2.366 2.530 1.00 0.00 H new ATOM 0 HB ILE A 29 7.560 -2.327 0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.025 -4.273 0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.638 -4.759 0.820 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.069 -3.189 2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.478 -1.555 2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.773 -2.971 3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.926 -5.871 2.237 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.927 -4.777 3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.289 -4.284 2.729 1.00 0.00 H new ATOM 397 N LEU A 30 6.352 -0.258 3.438 1.00 0.00 N ATOM 398 CA LEU A 30 6.836 1.065 3.933 1.00 0.00 C ATOM 399 C LEU A 30 8.366 1.086 3.910 1.00 0.00 C ATOM 400 O LEU A 30 9.002 0.427 4.709 1.00 0.00 O ATOM 401 CB LEU A 30 6.377 1.277 5.393 1.00 0.00 C ATOM 402 CG LEU A 30 4.894 1.691 5.469 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.545 1.977 6.927 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.641 2.966 4.653 1.00 0.00 C ATOM 0 H LEU A 30 6.041 -0.911 4.157 1.00 0.00 H new ATOM 0 HA LEU A 30 6.432 1.850 3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.528 0.358 5.959 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.994 2.044 5.861 1.00 0.00 H new ATOM 0 HG LEU A 30 4.282 0.884 5.066 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.498 2.272 6.999 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.712 1.080 7.524 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.176 2.784 7.301 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.588 3.239 4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.253 3.778 5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.903 2.788 3.610 1.00 0.00 H new ATOM 490 N ASN A 37 7.973 4.707 1.150 1.00 0.00 N ATOM 491 CA ASN A 37 6.995 3.674 0.691 1.00 0.00 C ATOM 492 C ASN A 37 7.267 3.230 -0.747 1.00 0.00 C ATOM 493 O ASN A 37 7.879 3.937 -1.522 1.00 0.00 O ATOM 494 CB ASN A 37 5.586 4.279 0.742 1.00 0.00 C ATOM 495 CG ASN A 37 5.435 5.130 2.002 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.311 5.177 2.843 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.338 5.818 2.170 1.00 0.00 N ATOM 0 HA ASN A 37 7.089 2.807 1.345 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.410 4.889 -0.144 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.839 3.485 0.736 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.219 6.392 3.005 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.600 5.781 1.467 1.00 0.00 H new ATOM 504 N GLN A 38 6.792 2.055 -1.061 1.00 0.00 N ATOM 505 CA GLN A 38 6.923 1.540 -2.438 1.00 0.00 C ATOM 506 C GLN A 38 5.820 0.530 -2.703 1.00 0.00 C ATOM 507 O GLN A 38 5.403 -0.181 -1.811 1.00 0.00 O ATOM 508 CB GLN A 38 8.274 0.855 -2.626 1.00 0.00 C ATOM 509 CG GLN A 38 8.411 0.430 -4.096 1.00 0.00 C ATOM 510 CD GLN A 38 9.791 -0.195 -4.320 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.661 0.396 -4.929 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.030 -1.388 -3.848 1.00 0.00 N ATOM 0 H GLN A 38 6.316 1.430 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 38 6.846 2.376 -3.133 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.083 1.533 -2.352 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.351 -0.014 -1.973 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.630 -0.285 -4.353 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.280 1.293 -4.749 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.304 -1.889 -3.336 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.943 -1.820 -3.991 1.00 0.00 H new ATOM 521 N CYS A 39 5.373 0.486 -3.922 1.00 0.00 N ATOM 522 CA CYS A 39 4.295 -0.471 -4.271 1.00 0.00 C ATOM 523 C CYS A 39 4.871 -1.656 -5.041 1.00 0.00 C ATOM 524 O CYS A 39 4.970 -1.610 -6.253 1.00 0.00 O ATOM 525 CB CYS A 39 3.276 0.245 -5.149 1.00 0.00 C ATOM 526 SG CYS A 39 1.750 0.824 -4.367 1.00 0.00 S ATOM 0 H CYS A 39 5.706 1.069 -4.690 1.00 0.00 H new ATOM 0 HA CYS A 39 3.825 -0.837 -3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.769 1.106 -5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.002 -0.428 -5.962 1.00 0.00 H new ATOM 531 N VAL A 40 5.248 -2.697 -4.329 1.00 0.00 N ATOM 532 CA VAL A 40 5.806 -3.893 -5.044 1.00 0.00 C ATOM 533 C VAL A 40 4.809 -5.025 -5.041 1.00 0.00 C ATOM 534 O VAL A 40 3.907 -5.061 -4.255 1.00 0.00 O ATOM 535 CB VAL A 40 7.094 -4.357 -4.378 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.862 -4.546 -2.876 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.546 -5.682 -4.997 1.00 0.00 C ATOM 0 H VAL A 40 5.196 -2.770 -3.313 1.00 0.00 H new ATOM 0 HA VAL A 40 6.016 -3.603 -6.073 1.00 0.00 H new ATOM 0 HB VAL A 40 7.867 -3.604 -4.531 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.787 -4.878 -2.404 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.549 -3.600 -2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.085 -5.295 -2.719 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.468 -6.011 -4.518 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.772 -6.435 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.720 -5.544 -6.064 1.00 0.00 H new ATOM 547 N THR A 41 5.006 -5.916 -5.933 1.00 0.00 N ATOM 548 CA THR A 41 4.082 -7.058 -6.053 1.00 0.00 C ATOM 549 C THR A 41 4.372 -8.147 -5.014 1.00 0.00 C ATOM 550 O THR A 41 5.476 -8.284 -4.531 1.00 0.00 O ATOM 551 CB THR A 41 4.218 -7.660 -7.450 1.00 0.00 C ATOM 552 OG1 THR A 41 3.254 -8.703 -7.496 1.00 0.00 O ATOM 553 CG2 THR A 41 5.564 -8.362 -7.614 1.00 0.00 C ATOM 0 H THR A 41 5.778 -5.911 -6.600 1.00 0.00 H new ATOM 0 HA THR A 41 3.071 -6.690 -5.879 1.00 0.00 H new ATOM 0 HB THR A 41 4.107 -6.881 -8.205 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.284 -9.137 -8.374 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.635 -8.782 -8.617 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.370 -7.644 -7.463 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.649 -9.162 -6.879 1.00 0.00 H new ATOM 561 N GLY A 42 3.358 -8.902 -4.706 1.00 0.00 N ATOM 562 CA GLY A 42 3.526 -10.017 -3.727 1.00 0.00 C ATOM 563 C GLY A 42 2.153 -10.539 -3.290 1.00 0.00 C ATOM 564 O GLY A 42 1.372 -10.986 -4.107 1.00 0.00 O ATOM 0 H GLY A 42 2.418 -8.798 -5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.105 -10.823 -4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.086 -9.669 -2.859 1.00 0.00 H new ATOM 568 N GLU A 43 1.889 -10.475 -2.013 1.00 0.00 N ATOM 569 CA GLU A 43 0.564 -10.947 -1.515 1.00 0.00 C ATOM 570 C GLU A 43 0.081 -10.050 -0.375 1.00 0.00 C ATOM 571 O GLU A 43 0.762 -9.880 0.616 1.00 0.00 O ATOM 572 CB GLU A 43 0.698 -12.385 -1.005 1.00 0.00 C ATOM 573 CG GLU A 43 -0.650 -13.099 -1.152 1.00 0.00 C ATOM 574 CD GLU A 43 -0.791 -14.148 -0.048 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.602 -13.761 1.094 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.082 -15.277 -0.407 1.00 0.00 O ATOM 0 H GLU A 43 2.525 -10.120 -1.299 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.158 -10.908 -2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.467 -12.914 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.012 -12.386 0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.465 -12.378 -1.090 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.718 -13.574 -2.131 1.00 0.00 H new ATOM 583 N GLY A 44 -1.088 -9.495 -0.538 1.00 0.00 N ATOM 584 CA GLY A 44 -1.627 -8.604 0.526 1.00 0.00 C ATOM 585 C GLY A 44 -3.048 -8.423 1.057 1.00 0.00 C ATOM 586 O GLY A 44 -3.940 -9.175 0.717 1.00 0.00 O ATOM 0 H GLY A 44 -1.688 -9.618 -1.354 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.040 -8.854 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.326 -7.603 0.216 1.00 0.00 H new ATOM 590 N THR A 45 -3.223 -7.424 1.882 1.00 0.00 N ATOM 591 CA THR A 45 -4.575 -7.162 2.457 1.00 0.00 C ATOM 592 C THR A 45 -4.871 -5.643 2.409 1.00 0.00 C ATOM 593 O THR A 45 -3.962 -4.846 2.408 1.00 0.00 O ATOM 594 CB THR A 45 -4.572 -7.668 3.909 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.740 -8.466 4.024 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.761 -6.540 4.937 1.00 0.00 C ATOM 0 H THR A 45 -2.491 -6.780 2.182 1.00 0.00 H new ATOM 0 HA THR A 45 -5.349 -7.676 1.887 1.00 0.00 H new ATOM 0 HB THR A 45 -3.624 -8.169 4.104 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.802 -8.826 4.933 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.750 -6.959 5.943 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.952 -5.817 4.836 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.715 -6.044 4.761 1.00 0.00 H new ATOM 604 N PRO A 46 -6.141 -5.270 2.366 1.00 0.00 N ATOM 605 CA PRO A 46 -6.514 -3.851 2.411 1.00 0.00 C ATOM 606 C PRO A 46 -5.947 -3.190 3.670 1.00 0.00 C ATOM 607 O PRO A 46 -5.225 -3.812 4.424 1.00 0.00 O ATOM 608 CB PRO A 46 -8.050 -3.850 2.474 1.00 0.00 C ATOM 609 CG PRO A 46 -8.520 -5.334 2.408 1.00 0.00 C ATOM 610 CD PRO A 46 -7.271 -6.206 2.278 1.00 0.00 C ATOM 0 HA PRO A 46 -6.128 -3.301 1.553 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.396 -3.378 3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.468 -3.278 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.081 -5.599 3.304 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.185 -5.488 1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.227 -6.953 3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.263 -6.746 1.331 1.00 0.00 H new ATOM 618 N GLU A 47 -6.275 -1.945 3.876 1.00 0.00 N ATOM 619 CA GLU A 47 -5.779 -1.268 5.099 1.00 0.00 C ATOM 620 C GLU A 47 -6.717 -1.598 6.277 1.00 0.00 C ATOM 621 O GLU A 47 -7.855 -1.969 6.070 1.00 0.00 O ATOM 622 CB GLU A 47 -5.709 0.257 4.886 1.00 0.00 C ATOM 623 CG GLU A 47 -6.061 0.604 3.450 1.00 0.00 C ATOM 624 CD GLU A 47 -7.563 0.400 3.220 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.290 0.592 4.181 1.00 0.00 O ATOM 626 OE2 GLU A 47 -7.898 0.065 2.095 1.00 0.00 O ATOM 0 H GLU A 47 -6.856 -1.377 3.259 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.774 -1.625 5.321 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.396 0.758 5.568 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.708 0.618 5.120 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.789 1.638 3.239 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.490 -0.022 2.764 1.00 0.00 H new