USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=9 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= -0.0704! USER MOD Single : A 7 THR OG1 : rot 16:sc= 0.733! USER MOD Single : A 9 SER OG : rot 99:sc= 0.248 USER MOD Single : A 11 GLN : amide:sc= -3.04! C(o=-3!,f=-9.9!) USER MOD Single : A 12 ASN : amide:sc= -5.66! C(o=-5.7!,f=-5.4!) USER MOD Single : A 19 SER OG : rot 55:sc= 0.861 USER MOD Single : A 20 ASN : amide:sc= -0.357 X(o=-0.36,f=-0.12) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.193 F(o=-1.8!,f=-0.19) USER MOD Single : A 26 ASN : amide:sc= -0.517 K(o=-0.52,f=-1.5) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= -0.341 (180deg=-0.473) USER MOD Single : A 37 ASN : amide:sc= -0.935 X(o=-0.94,f=-1.4!) USER MOD Single : A 38 GLN : amide:sc= -0.0905 X(o=-0.091,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.00551 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.177 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -13.330 5.897 -3.026 1.00 0.00 N ATOM 20 CA VAL A 2 -11.879 6.115 -2.795 1.00 0.00 C ATOM 21 C VAL A 2 -11.453 5.550 -1.434 1.00 0.00 C ATOM 22 O VAL A 2 -12.277 5.296 -0.578 1.00 0.00 O ATOM 23 CB VAL A 2 -11.618 7.620 -2.823 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.174 7.886 -3.254 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.568 8.270 -3.831 1.00 0.00 C ATOM 0 HA VAL A 2 -11.306 5.605 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.782 8.037 -1.829 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.992 8.961 -3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.491 7.414 -2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.009 7.473 -4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.389 9.345 -3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.393 7.848 -4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.599 8.081 -3.533 1.00 0.00 H new ATOM 35 N TYR A 3 -10.168 5.364 -1.273 1.00 0.00 N ATOM 36 CA TYR A 3 -9.647 4.809 0.014 1.00 0.00 C ATOM 37 C TYR A 3 -8.932 5.891 0.818 1.00 0.00 C ATOM 38 O TYR A 3 -9.082 7.069 0.557 1.00 0.00 O ATOM 39 CB TYR A 3 -8.632 3.708 -0.311 1.00 0.00 C ATOM 40 CG TYR A 3 -9.343 2.529 -0.973 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.967 1.566 -0.209 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.354 2.405 -2.344 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.589 0.489 -0.811 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.974 1.332 -2.948 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.597 0.364 -2.187 1.00 0.00 C ATOM 46 OH TYR A 3 -11.222 -0.710 -2.792 1.00 0.00 O ATOM 0 H TYR A 3 -9.458 5.572 -1.975 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.483 4.423 0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.859 4.097 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.134 3.379 0.601 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.970 1.654 0.867 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.872 3.156 -2.953 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.072 -0.260 -0.202 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.972 1.248 -4.025 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.130 -0.636 -3.765 1.00 0.00 H new ATOM 56 N THR A 4 -8.168 5.454 1.783 1.00 0.00 N ATOM 57 CA THR A 4 -7.367 6.403 2.597 1.00 0.00 C ATOM 58 C THR A 4 -5.923 5.920 2.586 1.00 0.00 C ATOM 59 O THR A 4 -5.593 4.991 1.877 1.00 0.00 O ATOM 60 CB THR A 4 -7.919 6.443 4.035 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.894 7.021 4.831 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.112 5.036 4.601 1.00 0.00 C ATOM 0 H THR A 4 -8.066 4.473 2.041 1.00 0.00 H new ATOM 0 HA THR A 4 -7.422 7.412 2.187 1.00 0.00 H new ATOM 0 HB THR A 4 -8.868 6.980 4.038 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.193 7.073 5.763 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.502 5.103 5.616 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.816 4.486 3.977 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.155 4.515 4.614 1.00 0.00 H new ATOM 70 N ASP A 5 -5.092 6.535 3.355 1.00 0.00 N ATOM 71 CA ASP A 5 -3.678 6.108 3.344 1.00 0.00 C ATOM 72 C ASP A 5 -3.463 4.878 4.220 1.00 0.00 C ATOM 73 O ASP A 5 -4.233 4.594 5.116 1.00 0.00 O ATOM 74 CB ASP A 5 -2.818 7.244 3.877 1.00 0.00 C ATOM 75 CG ASP A 5 -3.441 8.587 3.489 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.521 8.852 3.993 1.00 0.00 O ATOM 77 OD2 ASP A 5 -2.800 9.275 2.710 1.00 0.00 O ATOM 0 H ASP A 5 -5.322 7.305 3.984 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.402 5.856 2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.733 7.171 4.961 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.809 7.170 3.472 1.00 0.00 H new ATOM 82 N CYS A 6 -2.412 4.176 3.929 1.00 0.00 N ATOM 83 CA CYS A 6 -2.059 3.003 4.726 1.00 0.00 C ATOM 84 C CYS A 6 -1.447 3.432 6.052 1.00 0.00 C ATOM 85 O CYS A 6 -1.322 4.610 6.326 1.00 0.00 O ATOM 86 CB CYS A 6 -0.988 2.255 3.956 1.00 0.00 C ATOM 87 SG CYS A 6 -0.670 2.757 2.253 1.00 0.00 S ATOM 0 H CYS A 6 -1.778 4.378 3.156 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.946 2.398 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.054 2.343 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.257 1.199 3.949 1.00 0.00 H new ATOM 92 N THR A 7 -1.084 2.464 6.851 1.00 0.00 N ATOM 93 CA THR A 7 -0.435 2.805 8.156 1.00 0.00 C ATOM 94 C THR A 7 0.730 1.879 8.454 1.00 0.00 C ATOM 95 O THR A 7 1.394 2.004 9.463 1.00 0.00 O ATOM 96 CB THR A 7 -1.473 2.714 9.273 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.719 2.709 10.473 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.195 1.366 9.252 1.00 0.00 C ATOM 0 H THR A 7 -1.205 1.469 6.664 1.00 0.00 H new ATOM 0 HA THR A 7 -0.044 3.821 8.093 1.00 0.00 H new ATOM 0 HB THR A 7 -2.197 3.522 9.173 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.195 3.010 10.286 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.927 1.333 10.059 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.703 1.240 8.296 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.470 0.563 9.386 1.00 0.00 H new ATOM 106 N GLU A 8 0.942 0.982 7.576 1.00 0.00 N ATOM 107 CA GLU A 8 2.092 0.044 7.742 1.00 0.00 C ATOM 108 C GLU A 8 2.417 -0.659 6.429 1.00 0.00 C ATOM 109 O GLU A 8 1.665 -0.590 5.477 1.00 0.00 O ATOM 110 CB GLU A 8 1.773 -0.982 8.839 1.00 0.00 C ATOM 111 CG GLU A 8 0.861 -2.078 8.283 1.00 0.00 C ATOM 112 CD GLU A 8 0.279 -2.890 9.446 1.00 0.00 C ATOM 113 OE1 GLU A 8 -0.086 -2.251 10.420 1.00 0.00 O ATOM 114 OE2 GLU A 8 0.235 -4.099 9.294 1.00 0.00 O ATOM 0 H GLU A 8 0.378 0.839 6.738 1.00 0.00 H new ATOM 0 HA GLU A 8 2.969 0.619 8.038 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.696 -1.422 9.216 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.289 -0.487 9.681 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.057 -1.635 7.695 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.423 -2.730 7.614 1.00 0.00 H new ATOM 121 N SER A 9 3.534 -1.328 6.411 1.00 0.00 N ATOM 122 CA SER A 9 3.956 -2.019 5.196 1.00 0.00 C ATOM 123 C SER A 9 3.092 -3.245 4.951 1.00 0.00 C ATOM 124 O SER A 9 2.602 -3.864 5.876 1.00 0.00 O ATOM 125 CB SER A 9 5.394 -2.443 5.412 1.00 0.00 C ATOM 126 OG SER A 9 5.773 -1.779 6.609 1.00 0.00 O ATOM 0 H SER A 9 4.170 -1.418 7.203 1.00 0.00 H new ATOM 0 HA SER A 9 3.858 -1.365 4.329 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.480 -3.525 5.512 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.027 -2.148 4.575 1.00 0.00 H new ATOM 0 HG SER A 9 5.706 -2.401 7.363 1.00 0.00 H new ATOM 132 N GLY A 10 2.924 -3.565 3.708 1.00 0.00 N ATOM 133 CA GLY A 10 2.102 -4.776 3.360 1.00 0.00 C ATOM 134 C GLY A 10 0.655 -4.413 2.967 1.00 0.00 C ATOM 135 O GLY A 10 -0.068 -5.242 2.453 1.00 0.00 O ATOM 0 H GLY A 10 3.311 -3.055 2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.576 -5.309 2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.084 -5.456 4.211 1.00 0.00 H new ATOM 139 N GLN A 11 0.260 -3.194 3.214 1.00 0.00 N ATOM 140 CA GLN A 11 -1.148 -2.796 2.870 1.00 0.00 C ATOM 141 C GLN A 11 -1.365 -2.805 1.354 1.00 0.00 C ATOM 142 O GLN A 11 -0.449 -3.076 0.602 1.00 0.00 O ATOM 143 CB GLN A 11 -1.398 -1.390 3.410 1.00 0.00 C ATOM 144 CG GLN A 11 -2.427 -1.454 4.540 1.00 0.00 C ATOM 145 CD GLN A 11 -1.850 -2.261 5.705 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.093 -3.191 5.518 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.182 -1.938 6.921 1.00 0.00 N ATOM 0 H GLN A 11 0.835 -2.462 3.632 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.841 -3.509 3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.466 -0.958 3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.758 -0.741 2.612 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.683 -0.448 4.871 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.348 -1.916 4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.818 -1.158 7.086 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.806 -2.465 7.709 1.00 0.00 H new ATOM 156 N ASN A 12 -2.580 -2.507 0.928 1.00 0.00 N ATOM 157 CA ASN A 12 -2.851 -2.536 -0.540 1.00 0.00 C ATOM 158 C ASN A 12 -3.809 -1.458 -0.985 1.00 0.00 C ATOM 159 O ASN A 12 -3.403 -0.515 -1.613 1.00 0.00 O ATOM 160 CB ASN A 12 -3.436 -3.903 -0.898 1.00 0.00 C ATOM 161 CG ASN A 12 -2.301 -4.898 -1.176 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.234 -4.536 -1.628 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.495 -6.165 -0.920 1.00 0.00 N ATOM 0 H ASN A 12 -3.370 -2.253 1.521 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.907 -2.355 -1.053 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.059 -4.267 -0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.078 -3.816 -1.774 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.753 -6.841 -1.100 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.389 -6.478 -0.540 1.00 0.00 H new ATOM 170 N LEU A 13 -5.045 -1.612 -0.653 1.00 0.00 N ATOM 171 CA LEU A 13 -6.057 -0.632 -1.123 1.00 0.00 C ATOM 172 C LEU A 13 -5.946 0.655 -0.323 1.00 0.00 C ATOM 173 O LEU A 13 -6.922 1.190 0.163 1.00 0.00 O ATOM 174 CB LEU A 13 -7.457 -1.245 -0.945 1.00 0.00 C ATOM 175 CG LEU A 13 -7.548 -2.570 -1.748 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.626 -3.476 -1.139 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.935 -2.265 -3.200 1.00 0.00 C ATOM 0 H LEU A 13 -5.406 -2.372 -0.076 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.887 -0.400 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.652 -1.433 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.218 -0.545 -1.290 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.580 -3.069 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.685 -4.404 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.370 -3.700 -0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.590 -2.968 -1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.999 -3.196 -3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.902 -1.762 -3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.180 -1.620 -3.650 1.00 0.00 H new ATOM 189 N CYS A 14 -4.733 1.114 -0.214 1.00 0.00 N ATOM 190 CA CYS A 14 -4.471 2.393 0.471 1.00 0.00 C ATOM 191 C CYS A 14 -3.768 3.309 -0.488 1.00 0.00 C ATOM 192 O CYS A 14 -3.937 3.201 -1.683 1.00 0.00 O ATOM 193 CB CYS A 14 -3.519 2.141 1.617 1.00 0.00 C ATOM 194 SG CYS A 14 -1.869 1.565 1.178 1.00 0.00 S ATOM 0 H CYS A 14 -3.904 0.645 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.408 2.825 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.418 3.065 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.972 1.405 2.282 1.00 0.00 H new ATOM 199 N LEU A 15 -2.985 4.181 0.060 1.00 0.00 N ATOM 200 CA LEU A 15 -2.169 5.075 -0.787 1.00 0.00 C ATOM 201 C LEU A 15 -0.724 4.758 -0.572 1.00 0.00 C ATOM 202 O LEU A 15 -0.166 5.017 0.479 1.00 0.00 O ATOM 203 CB LEU A 15 -2.458 6.509 -0.439 1.00 0.00 C ATOM 204 CG LEU A 15 -3.955 6.703 -0.548 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.306 8.114 -0.148 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.405 6.440 -1.983 1.00 0.00 C ATOM 0 H LEU A 15 -2.874 4.314 1.065 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.415 4.924 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.113 6.737 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.932 7.183 -1.116 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.463 6.004 0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.384 8.257 -0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.990 8.290 0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.799 8.817 -0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.483 6.581 -2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.901 7.134 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.152 5.417 -2.262 1.00 0.00 H new ATOM 218 N CYS A 16 -0.144 4.211 -1.580 1.00 0.00 N ATOM 219 CA CYS A 16 1.263 3.759 -1.462 1.00 0.00 C ATOM 220 C CYS A 16 2.183 4.689 -2.244 1.00 0.00 C ATOM 221 O CYS A 16 2.941 5.440 -1.669 1.00 0.00 O ATOM 222 CB CYS A 16 1.339 2.347 -2.027 1.00 0.00 C ATOM 223 SG CYS A 16 0.276 1.089 -1.250 1.00 0.00 S ATOM 0 H CYS A 16 -0.579 4.053 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 16 1.583 3.772 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.091 2.392 -3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.373 2.008 -1.956 1.00 0.00 H new ATOM 228 N GLU A 17 2.096 4.629 -3.537 1.00 0.00 N ATOM 229 CA GLU A 17 2.947 5.525 -4.352 1.00 0.00 C ATOM 230 C GLU A 17 2.332 6.925 -4.381 1.00 0.00 C ATOM 231 O GLU A 17 1.532 7.245 -5.240 1.00 0.00 O ATOM 232 CB GLU A 17 3.040 4.967 -5.772 1.00 0.00 C ATOM 233 CG GLU A 17 3.597 3.541 -5.709 1.00 0.00 C ATOM 234 CD GLU A 17 4.469 3.279 -6.940 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.877 3.008 -7.973 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.674 3.365 -6.778 1.00 0.00 O ATOM 0 H GLU A 17 1.480 4.006 -4.060 1.00 0.00 H new ATOM 0 HA GLU A 17 3.945 5.585 -3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.057 4.967 -6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.686 5.597 -6.383 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.183 3.408 -4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.779 2.821 -5.669 1.00 0.00 H new ATOM 243 N GLY A 18 2.719 7.729 -3.430 1.00 0.00 N ATOM 244 CA GLY A 18 2.159 9.101 -3.363 1.00 0.00 C ATOM 245 C GLY A 18 0.695 9.048 -2.931 1.00 0.00 C ATOM 246 O GLY A 18 0.361 8.447 -1.929 1.00 0.00 O ATOM 0 H GLY A 18 3.394 7.495 -2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.733 9.703 -2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.242 9.584 -4.336 1.00 0.00 H new ATOM 250 N SER A 19 -0.148 9.679 -3.703 1.00 0.00 N ATOM 251 CA SER A 19 -1.588 9.681 -3.375 1.00 0.00 C ATOM 252 C SER A 19 -2.302 8.694 -4.242 1.00 0.00 C ATOM 253 O SER A 19 -3.506 8.537 -4.191 1.00 0.00 O ATOM 254 CB SER A 19 -2.127 11.054 -3.645 1.00 0.00 C ATOM 255 OG SER A 19 -3.158 10.846 -4.600 1.00 0.00 O ATOM 0 H SER A 19 0.106 10.192 -4.547 1.00 0.00 H new ATOM 0 HA SER A 19 -1.735 9.410 -2.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.514 11.515 -2.736 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.353 11.716 -4.033 1.00 0.00 H new ATOM 0 HG SER A 19 -3.796 10.188 -4.254 1.00 0.00 H new ATOM 261 N ASN A 20 -1.531 8.057 -5.009 1.00 0.00 N ATOM 262 CA ASN A 20 -2.083 7.040 -5.948 1.00 0.00 C ATOM 263 C ASN A 20 -2.380 5.734 -5.208 1.00 0.00 C ATOM 264 O ASN A 20 -1.629 5.308 -4.335 1.00 0.00 O ATOM 265 CB ASN A 20 -1.075 6.781 -7.062 1.00 0.00 C ATOM 266 CG ASN A 20 -1.676 7.206 -8.410 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.526 6.530 -9.408 1.00 0.00 O ATOM 268 ND2 ASN A 20 -2.363 8.317 -8.483 1.00 0.00 N ATOM 0 H ASN A 20 -0.519 8.179 -5.048 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.013 7.418 -6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.156 7.336 -6.871 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.810 5.724 -7.088 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.767 8.609 -9.373 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.494 8.891 -7.650 1.00 0.00 H new ATOM 275 N VAL A 21 -3.474 5.125 -5.571 1.00 0.00 N ATOM 276 CA VAL A 21 -3.870 3.882 -4.896 1.00 0.00 C ATOM 277 C VAL A 21 -3.125 2.682 -5.437 1.00 0.00 C ATOM 278 O VAL A 21 -2.862 2.580 -6.620 1.00 0.00 O ATOM 279 CB VAL A 21 -5.375 3.633 -5.116 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.677 2.125 -5.081 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.179 4.269 -4.004 1.00 0.00 C ATOM 0 H VAL A 21 -4.104 5.443 -6.307 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.634 4.002 -3.839 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.642 4.060 -6.083 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.744 1.964 -5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.115 1.623 -5.868 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.387 1.718 -4.112 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.240 4.086 -4.172 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.883 3.837 -3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.994 5.343 -3.990 1.00 0.00 H new ATOM 291 N CYS A 22 -2.801 1.804 -4.549 1.00 0.00 N ATOM 292 CA CYS A 22 -2.286 0.458 -4.984 1.00 0.00 C ATOM 293 C CYS A 22 -3.339 -0.529 -4.525 1.00 0.00 C ATOM 294 O CYS A 22 -4.124 -0.178 -3.690 1.00 0.00 O ATOM 295 CB CYS A 22 -0.938 0.152 -4.361 1.00 0.00 C ATOM 296 SG CYS A 22 0.441 -0.173 -5.504 1.00 0.00 S ATOM 0 H CYS A 22 -2.864 1.942 -3.540 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.127 0.414 -6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.660 0.991 -3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.053 -0.716 -3.712 1.00 0.00 H new ATOM 301 N GLY A 23 -3.385 -1.725 -5.046 1.00 0.00 N ATOM 302 CA GLY A 23 -4.489 -2.583 -4.628 1.00 0.00 C ATOM 303 C GLY A 23 -4.049 -3.976 -4.375 1.00 0.00 C ATOM 304 O GLY A 23 -3.002 -4.243 -3.820 1.00 0.00 O ATOM 0 H GLY A 23 -2.726 -2.120 -5.717 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.941 -2.176 -3.723 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.260 -2.581 -5.398 1.00 0.00 H new ATOM 308 N GLN A 24 -4.869 -4.820 -4.805 1.00 0.00 N ATOM 309 CA GLN A 24 -4.686 -6.229 -4.552 1.00 0.00 C ATOM 310 C GLN A 24 -3.900 -6.875 -5.679 1.00 0.00 C ATOM 311 O GLN A 24 -3.964 -6.441 -6.814 1.00 0.00 O ATOM 312 CB GLN A 24 -6.073 -6.846 -4.431 1.00 0.00 C ATOM 313 CG GLN A 24 -5.951 -8.265 -3.899 1.00 0.00 C ATOM 314 CD GLN A 24 -5.521 -8.221 -2.430 1.00 0.00 C ATOM 315 OE1 GLN A 24 -5.862 -7.193 -1.702 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -4.872 -9.120 -1.934 1.00 0.00 N flip ATOM 0 H GLN A 24 -5.701 -4.588 -5.348 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.118 -6.388 -3.636 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.692 -6.247 -3.763 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.566 -6.852 -5.403 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.904 -8.785 -3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.223 -8.824 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.603 -9.926 -2.498 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.596 -9.069 -0.953 1.00 0.00 H new ATOM 325 N GLY A 25 -3.173 -7.894 -5.341 1.00 0.00 N ATOM 326 CA GLY A 25 -2.331 -8.565 -6.355 1.00 0.00 C ATOM 327 C GLY A 25 -0.882 -8.169 -6.133 1.00 0.00 C ATOM 328 O GLY A 25 0.017 -8.945 -6.388 1.00 0.00 O ATOM 0 H GLY A 25 -3.126 -8.292 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.442 -9.647 -6.280 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.650 -8.280 -7.358 1.00 0.00 H new ATOM 332 N ASN A 26 -0.683 -6.957 -5.655 1.00 0.00 N ATOM 333 CA ASN A 26 0.668 -6.497 -5.399 1.00 0.00 C ATOM 334 C ASN A 26 0.894 -6.398 -3.889 1.00 0.00 C ATOM 335 O ASN A 26 0.042 -6.779 -3.112 1.00 0.00 O ATOM 336 CB ASN A 26 0.786 -5.111 -5.991 1.00 0.00 C ATOM 337 CG ASN A 26 -0.565 -4.680 -6.559 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.297 -3.931 -5.943 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.934 -5.124 -7.728 1.00 0.00 N ATOM 0 H ASN A 26 -1.420 -6.286 -5.440 1.00 0.00 H new ATOM 0 HA ASN A 26 1.397 -7.183 -5.831 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.113 -4.405 -5.228 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.541 -5.103 -6.777 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.832 -4.842 -8.120 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.324 -5.753 -8.250 1.00 0.00 H new ATOM 346 N LYS A 27 2.039 -5.892 -3.497 1.00 0.00 N ATOM 347 CA LYS A 27 2.285 -5.706 -2.040 1.00 0.00 C ATOM 348 C LYS A 27 3.062 -4.418 -1.803 1.00 0.00 C ATOM 349 O LYS A 27 4.190 -4.296 -2.226 1.00 0.00 O ATOM 350 CB LYS A 27 3.108 -6.878 -1.501 1.00 0.00 C ATOM 351 CG LYS A 27 3.075 -6.831 0.035 1.00 0.00 C ATOM 352 CD LYS A 27 4.049 -7.871 0.605 1.00 0.00 C ATOM 353 CE LYS A 27 4.257 -7.605 2.103 1.00 0.00 C ATOM 354 NZ LYS A 27 3.000 -7.867 2.858 1.00 0.00 N ATOM 0 H LYS A 27 2.799 -5.605 -4.114 1.00 0.00 H new ATOM 0 HA LYS A 27 1.324 -5.657 -1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.701 -7.823 -1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.135 -6.816 -1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.346 -5.835 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.065 -7.030 0.393 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.655 -8.876 0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.002 -7.820 0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.056 -8.241 2.484 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.571 -6.572 2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.110 -7.539 3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.213 -7.357 2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.799 -8.887 2.854 1.00 0.00 H new ATOM 368 N CYS A 28 2.452 -3.468 -1.147 1.00 0.00 N ATOM 369 CA CYS A 28 3.213 -2.230 -0.872 1.00 0.00 C ATOM 370 C CYS A 28 4.035 -2.393 0.361 1.00 0.00 C ATOM 371 O CYS A 28 3.699 -3.141 1.255 1.00 0.00 O ATOM 372 CB CYS A 28 2.317 -1.038 -0.666 1.00 0.00 C ATOM 373 SG CYS A 28 1.015 -0.694 -1.868 1.00 0.00 S ATOM 0 H CYS A 28 1.492 -3.496 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 28 3.840 -2.056 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.842 -1.150 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.954 -0.155 -0.611 1.00 0.00 H new ATOM 378 N ILE A 29 5.098 -1.693 0.369 1.00 0.00 N ATOM 379 CA ILE A 29 5.986 -1.703 1.550 1.00 0.00 C ATOM 380 C ILE A 29 6.302 -0.263 1.953 1.00 0.00 C ATOM 381 O ILE A 29 6.781 0.508 1.148 1.00 0.00 O ATOM 382 CB ILE A 29 7.281 -2.425 1.193 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.003 -3.724 0.389 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.046 -2.773 2.475 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.464 -4.824 1.315 1.00 0.00 C ATOM 0 H ILE A 29 5.407 -1.099 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 29 5.496 -2.215 2.378 1.00 0.00 H new ATOM 0 HB ILE A 29 7.878 -1.759 0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.282 -3.521 -0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.920 -4.063 -0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.971 -3.289 2.218 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.280 -1.858 3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.432 -3.420 3.101 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.275 -5.727 0.735 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.199 -5.038 2.091 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.536 -4.488 1.777 1.00 0.00 H new ATOM 397 N LEU A 30 6.037 0.075 3.191 1.00 0.00 N ATOM 398 CA LEU A 30 6.331 1.478 3.627 1.00 0.00 C ATOM 399 C LEU A 30 7.827 1.654 3.853 1.00 0.00 C ATOM 400 O LEU A 30 8.465 0.834 4.482 1.00 0.00 O ATOM 401 CB LEU A 30 5.608 1.798 4.952 1.00 0.00 C ATOM 402 CG LEU A 30 4.076 1.893 4.772 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.481 2.508 6.035 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.692 2.784 3.587 1.00 0.00 C ATOM 0 H LEU A 30 5.641 -0.539 3.902 1.00 0.00 H new ATOM 0 HA LEU A 30 5.983 2.150 2.842 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.839 1.026 5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.984 2.740 5.351 1.00 0.00 H new ATOM 0 HG LEU A 30 3.695 0.889 4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.399 2.584 5.928 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.717 1.878 6.893 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.901 3.502 6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.606 2.822 3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.079 3.790 3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.117 2.374 2.671 1.00 0.00 H new ATOM 490 N ASN A 37 7.535 4.622 0.310 1.00 0.00 N ATOM 491 CA ASN A 37 6.437 3.636 0.156 1.00 0.00 C ATOM 492 C ASN A 37 6.438 3.108 -1.272 1.00 0.00 C ATOM 493 O ASN A 37 5.923 3.752 -2.166 1.00 0.00 O ATOM 494 CB ASN A 37 5.105 4.330 0.431 1.00 0.00 C ATOM 495 CG ASN A 37 5.228 5.204 1.678 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.180 5.108 2.426 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.281 6.064 1.943 1.00 0.00 N ATOM 0 HA ASN A 37 6.578 2.811 0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.818 4.940 -0.426 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.319 3.588 0.571 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.343 6.651 2.775 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.479 6.149 1.318 1.00 0.00 H new ATOM 504 N GLN A 38 7.008 1.946 -1.461 1.00 0.00 N ATOM 505 CA GLN A 38 7.094 1.395 -2.829 1.00 0.00 C ATOM 506 C GLN A 38 6.056 0.305 -3.029 1.00 0.00 C ATOM 507 O GLN A 38 5.709 -0.402 -2.103 1.00 0.00 O ATOM 508 CB GLN A 38 8.489 0.815 -3.053 1.00 0.00 C ATOM 509 CG GLN A 38 8.572 0.263 -4.479 1.00 0.00 C ATOM 510 CD GLN A 38 9.998 0.434 -5.003 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.690 -0.524 -5.285 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.478 1.640 -5.149 1.00 0.00 N ATOM 0 H GLN A 38 7.413 1.365 -0.727 1.00 0.00 H new ATOM 0 HA GLN A 38 6.905 2.195 -3.544 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.246 1.584 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.689 0.024 -2.330 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.292 -0.790 -4.491 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.869 0.787 -5.126 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.903 2.449 -4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.427 1.772 -5.498 1.00 0.00 H new ATOM 521 N CYS A 39 5.585 0.186 -4.238 1.00 0.00 N ATOM 522 CA CYS A 39 4.557 -0.842 -4.521 1.00 0.00 C ATOM 523 C CYS A 39 5.166 -2.031 -5.234 1.00 0.00 C ATOM 524 O CYS A 39 5.189 -2.077 -6.449 1.00 0.00 O ATOM 525 CB CYS A 39 3.480 -0.231 -5.395 1.00 0.00 C ATOM 526 SG CYS A 39 2.076 0.514 -4.542 1.00 0.00 S ATOM 0 H CYS A 39 5.868 0.755 -5.036 1.00 0.00 H new ATOM 0 HA CYS A 39 4.132 -1.186 -3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.942 0.532 -6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.102 -1.006 -6.062 1.00 0.00 H new ATOM 531 N VAL A 40 5.650 -2.982 -4.470 1.00 0.00 N ATOM 532 CA VAL A 40 6.243 -4.188 -5.125 1.00 0.00 C ATOM 533 C VAL A 40 5.238 -5.303 -5.173 1.00 0.00 C ATOM 534 O VAL A 40 4.508 -5.547 -4.238 1.00 0.00 O ATOM 535 CB VAL A 40 7.483 -4.653 -4.382 1.00 0.00 C ATOM 536 CG1 VAL A 40 7.310 -4.381 -2.894 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.701 -6.158 -4.591 1.00 0.00 C ATOM 0 H VAL A 40 5.661 -2.977 -3.450 1.00 0.00 H new ATOM 0 HA VAL A 40 6.526 -3.913 -6.141 1.00 0.00 H new ATOM 0 HB VAL A 40 8.346 -4.110 -4.767 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.199 -4.714 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.168 -3.312 -2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.439 -4.922 -2.524 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.594 -6.475 -4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.837 -6.706 -4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.827 -6.363 -5.654 1.00 0.00 H new ATOM 547 N THR A 41 5.248 -5.959 -6.263 1.00 0.00 N ATOM 548 CA THR A 41 4.299 -7.068 -6.469 1.00 0.00 C ATOM 549 C THR A 41 4.375 -8.077 -5.319 1.00 0.00 C ATOM 550 O THR A 41 5.398 -8.221 -4.683 1.00 0.00 O ATOM 551 CB THR A 41 4.635 -7.772 -7.779 1.00 0.00 C ATOM 552 OG1 THR A 41 3.572 -8.691 -7.985 1.00 0.00 O ATOM 553 CG2 THR A 41 5.887 -8.641 -7.641 1.00 0.00 C ATOM 0 H THR A 41 5.881 -5.780 -7.043 1.00 0.00 H new ATOM 0 HA THR A 41 3.288 -6.661 -6.504 1.00 0.00 H new ATOM 0 HB THR A 41 4.783 -7.034 -8.567 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.722 -9.183 -8.819 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.098 -9.128 -8.593 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.734 -8.016 -7.357 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.722 -9.398 -6.874 1.00 0.00 H new ATOM 561 N GLY A 42 3.291 -8.762 -5.078 1.00 0.00 N ATOM 562 CA GLY A 42 3.301 -9.772 -3.982 1.00 0.00 C ATOM 563 C GLY A 42 1.898 -9.956 -3.400 1.00 0.00 C ATOM 564 O GLY A 42 0.923 -9.506 -3.968 1.00 0.00 O ATOM 0 H GLY A 42 2.410 -8.669 -5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.670 -10.725 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.987 -9.456 -3.196 1.00 0.00 H new ATOM 568 N GLU A 43 1.829 -10.613 -2.275 1.00 0.00 N ATOM 569 CA GLU A 43 0.501 -10.836 -1.639 1.00 0.00 C ATOM 570 C GLU A 43 0.095 -9.616 -0.814 1.00 0.00 C ATOM 571 O GLU A 43 0.787 -8.623 -0.788 1.00 0.00 O ATOM 572 CB GLU A 43 0.587 -12.054 -0.714 1.00 0.00 C ATOM 573 CG GLU A 43 0.971 -13.290 -1.536 1.00 0.00 C ATOM 574 CD GLU A 43 2.471 -13.556 -1.382 1.00 0.00 C ATOM 575 OE1 GLU A 43 3.183 -12.576 -1.230 1.00 0.00 O ATOM 576 OE2 GLU A 43 2.819 -14.723 -1.424 1.00 0.00 O ATOM 0 H GLU A 43 2.627 -11.002 -1.773 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.242 -11.003 -2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.326 -11.879 0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.370 -12.216 -0.218 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.400 -14.156 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.724 -13.133 -2.586 1.00 0.00 H new ATOM 583 N GLY A 44 -1.019 -9.720 -0.158 1.00 0.00 N ATOM 584 CA GLY A 44 -1.485 -8.579 0.673 1.00 0.00 C ATOM 585 C GLY A 44 -2.761 -8.432 1.491 1.00 0.00 C ATOM 586 O GLY A 44 -3.633 -9.277 1.421 1.00 0.00 O ATOM 0 H GLY A 44 -1.626 -10.540 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.679 -8.409 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.493 -7.727 -0.007 1.00 0.00 H new ATOM 590 N THR A 45 -2.844 -7.369 2.260 1.00 0.00 N ATOM 591 CA THR A 45 -4.065 -7.159 3.081 1.00 0.00 C ATOM 592 C THR A 45 -4.626 -5.726 2.841 1.00 0.00 C ATOM 593 O THR A 45 -3.868 -4.787 2.708 1.00 0.00 O ATOM 594 CB THR A 45 -3.679 -7.345 4.549 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.848 -7.846 5.177 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.390 -6.016 5.249 1.00 0.00 C ATOM 0 H THR A 45 -2.125 -6.651 2.349 1.00 0.00 H new ATOM 0 HA THR A 45 -4.841 -7.873 2.805 1.00 0.00 H new ATOM 0 HB THR A 45 -2.795 -7.980 4.608 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.671 -7.992 6.130 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.121 -6.203 6.289 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.565 -5.512 4.746 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.278 -5.385 5.212 1.00 0.00 H new ATOM 604 N PRO A 46 -5.952 -5.582 2.776 1.00 0.00 N ATOM 605 CA PRO A 46 -6.563 -4.258 2.593 1.00 0.00 C ATOM 606 C PRO A 46 -6.158 -3.306 3.718 1.00 0.00 C ATOM 607 O PRO A 46 -5.205 -3.549 4.430 1.00 0.00 O ATOM 608 CB PRO A 46 -8.082 -4.510 2.658 1.00 0.00 C ATOM 609 CG PRO A 46 -8.298 -6.038 2.850 1.00 0.00 C ATOM 610 CD PRO A 46 -6.917 -6.697 2.882 1.00 0.00 C ATOM 0 HA PRO A 46 -6.247 -3.800 1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.527 -3.954 3.483 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.566 -4.167 1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.839 -6.236 3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.899 -6.446 2.037 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.770 -7.258 3.805 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.797 -7.401 2.058 1.00 0.00 H new ATOM 618 N GLU A 47 -6.899 -2.239 3.841 1.00 0.00 N ATOM 619 CA GLU A 47 -6.632 -1.260 4.904 1.00 0.00 C ATOM 620 C GLU A 47 -7.873 -1.156 5.834 1.00 0.00 C ATOM 621 O GLU A 47 -8.810 -0.447 5.525 1.00 0.00 O ATOM 622 CB GLU A 47 -6.374 0.090 4.235 1.00 0.00 C ATOM 623 CG GLU A 47 -6.369 1.201 5.283 1.00 0.00 C ATOM 624 CD GLU A 47 -5.477 0.805 6.461 1.00 0.00 C ATOM 625 OE1 GLU A 47 -4.308 0.576 6.201 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.015 0.757 7.554 1.00 0.00 O ATOM 0 H GLU A 47 -7.687 -2.011 3.235 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.771 -1.561 5.501 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.418 0.069 3.711 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.143 0.287 3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.009 2.129 4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.385 1.388 5.632 1.00 0.00 H new