USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.334 (180deg=-0.334) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.36 USER MOD Single : A 13 THR OG1 : rot 42:sc= 0.0291 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -88:sc= -2.77! USER MOD Single : A 17 GLN : amide:sc= -0.0516 X(o=-0.052,f=-0.052) USER MOD Single : A 20 THR OG1 : rot -34:sc= 0.367 USER MOD Single : A 22 SER OG : rot -140:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 1.02 K(o=1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.910 6.375 4.903 1.00 0.00 N ATOM 2 CA GLY A 1 2.261 7.337 4.032 1.00 0.00 C ATOM 3 C GLY A 1 2.965 7.500 2.693 1.00 0.00 C ATOM 4 O GLY A 1 2.651 8.415 1.932 1.00 0.00 O ATOM 0 H2 GLY A 1 2.385 6.308 5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.231 7.024 3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.220 8.303 4.534 1.00 0.00 H new ATOM 8 N LEU A 2 3.907 6.610 2.392 1.00 0.00 N ATOM 9 CA LEU A 2 4.644 6.671 1.136 1.00 0.00 C ATOM 10 C LEU A 2 4.336 5.457 0.266 1.00 0.00 C ATOM 11 O LEU A 2 4.521 4.314 0.689 1.00 0.00 O ATOM 12 CB LEU A 2 6.150 6.748 1.403 1.00 0.00 C ATOM 13 CG LEU A 2 6.611 7.964 2.208 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.102 7.880 2.491 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.281 9.253 1.467 1.00 0.00 C ATOM 0 H LEU A 2 4.177 5.838 3.002 1.00 0.00 H new ATOM 0 HA LEU A 2 4.329 7.569 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.455 5.846 1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.672 6.747 0.446 1.00 0.00 H new ATOM 0 HG LEU A 2 6.078 7.969 3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.413 8.753 3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.314 6.976 3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.650 7.850 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.617 10.107 2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.786 9.257 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.204 9.319 1.314 1.00 0.00 H new ATOM 27 N PRO A 3 3.862 5.691 -0.966 1.00 0.00 N ATOM 28 CA PRO A 3 3.521 4.622 -1.913 1.00 0.00 C ATOM 29 C PRO A 3 4.753 3.995 -2.564 1.00 0.00 C ATOM 30 O PRO A 3 4.844 3.904 -3.787 1.00 0.00 O ATOM 31 CB PRO A 3 2.676 5.346 -2.956 1.00 0.00 C ATOM 32 CG PRO A 3 3.187 6.745 -2.951 1.00 0.00 C ATOM 33 CD PRO A 3 3.621 7.030 -1.538 1.00 0.00 C ATOM 0 HA PRO A 3 3.013 3.790 -1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.783 4.889 -3.940 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.617 5.310 -2.702 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.021 6.857 -3.644 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.412 7.443 -3.268 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.521 7.644 -1.512 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.852 7.569 -0.984 1.00 0.00 H new ATOM 41 N VAL A 4 5.698 3.567 -1.743 1.00 0.00 N ATOM 42 CA VAL A 4 6.924 2.958 -2.247 1.00 0.00 C ATOM 43 C VAL A 4 6.902 1.445 -2.090 1.00 0.00 C ATOM 44 O VAL A 4 7.942 0.791 -2.073 1.00 0.00 O ATOM 45 CB VAL A 4 8.166 3.516 -1.532 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.429 4.954 -1.953 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.012 3.419 -0.021 1.00 0.00 C ATOM 0 H VAL A 4 5.643 3.629 -0.726 1.00 0.00 H new ATOM 0 HA VAL A 4 6.979 3.207 -3.307 1.00 0.00 H new ATOM 0 HB VAL A 4 9.024 2.911 -1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.312 5.329 -1.435 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.596 4.993 -3.029 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.568 5.572 -1.696 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.903 3.820 0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.140 3.992 0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.883 2.375 0.265 1.00 0.00 H new ATOM 57 N CYS A 5 5.708 0.904 -1.992 1.00 0.00 N ATOM 58 CA CYS A 5 5.525 -0.535 -1.852 1.00 0.00 C ATOM 59 C CYS A 5 5.413 -1.169 -3.230 1.00 0.00 C ATOM 60 O CYS A 5 5.865 -2.288 -3.459 1.00 0.00 O ATOM 61 CB CYS A 5 4.270 -0.826 -1.037 1.00 0.00 C ATOM 62 SG CYS A 5 4.044 0.302 0.378 1.00 0.00 S ATOM 0 H CYS A 5 4.839 1.438 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 5 6.384 -0.958 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.399 -0.757 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.314 -1.852 -0.671 1.00 0.00 H new ATOM 67 N GLY A 6 4.815 -0.419 -4.148 1.00 0.00 N ATOM 68 CA GLY A 6 4.648 -0.884 -5.510 1.00 0.00 C ATOM 69 C GLY A 6 3.478 -1.832 -5.678 1.00 0.00 C ATOM 70 O GLY A 6 3.465 -2.646 -6.599 1.00 0.00 O ATOM 0 H GLY A 6 4.440 0.512 -3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.508 -0.025 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.562 -1.384 -5.831 1.00 0.00 H new ATOM 74 N GLU A 7 2.483 -1.720 -4.806 1.00 0.00 N ATOM 75 CA GLU A 7 1.308 -2.577 -4.898 1.00 0.00 C ATOM 76 C GLU A 7 0.037 -1.756 -4.949 1.00 0.00 C ATOM 77 O GLU A 7 -0.092 -0.736 -4.265 1.00 0.00 O ATOM 78 CB GLU A 7 1.188 -3.527 -3.708 1.00 0.00 C ATOM 79 CG GLU A 7 2.465 -4.252 -3.340 1.00 0.00 C ATOM 80 CD GLU A 7 2.275 -5.129 -2.124 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.464 -6.071 -2.181 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.918 -4.860 -1.095 1.00 0.00 O ATOM 0 H GLU A 7 2.466 -1.052 -4.035 1.00 0.00 H new ATOM 0 HA GLU A 7 1.435 -3.153 -5.814 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.847 -2.960 -2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.418 -4.266 -3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.794 -4.862 -4.182 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.254 -3.525 -3.146 1.00 0.00 H new ATOM 89 N THR A 8 -0.913 -2.242 -5.717 1.00 0.00 N ATOM 90 CA THR A 8 -2.210 -1.616 -5.825 1.00 0.00 C ATOM 91 C THR A 8 -3.184 -2.404 -4.970 1.00 0.00 C ATOM 92 O THR A 8 -3.065 -3.625 -4.863 1.00 0.00 O ATOM 93 CB THR A 8 -2.714 -1.571 -7.274 1.00 0.00 C ATOM 94 OG1 THR A 8 -2.570 -2.863 -7.881 1.00 0.00 O ATOM 95 CG2 THR A 8 -1.956 -0.529 -8.084 1.00 0.00 C ATOM 0 H THR A 8 -0.807 -3.083 -6.284 1.00 0.00 H new ATOM 0 HA THR A 8 -2.129 -0.584 -5.484 1.00 0.00 H new ATOM 0 HB THR A 8 -3.768 -1.292 -7.261 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.895 -2.828 -8.805 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.333 -0.518 -9.107 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.097 0.454 -7.635 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.894 -0.776 -8.091 1.00 0.00 H new ATOM 103 N CYS A 9 -4.125 -1.733 -4.347 1.00 0.00 N ATOM 104 CA CYS A 9 -5.068 -2.425 -3.494 1.00 0.00 C ATOM 105 C CYS A 9 -6.428 -1.747 -3.502 1.00 0.00 C ATOM 106 O CYS A 9 -6.549 -0.543 -3.287 1.00 0.00 O ATOM 107 CB CYS A 9 -4.508 -2.507 -2.065 1.00 0.00 C ATOM 108 SG CYS A 9 -4.512 -0.927 -1.157 1.00 0.00 S ATOM 0 H CYS A 9 -4.259 -0.724 -4.411 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.208 -3.434 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.091 -3.236 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.486 -2.882 -2.110 1.00 0.00 H new ATOM 113 N THR A 10 -7.450 -2.543 -3.751 1.00 0.00 N ATOM 114 CA THR A 10 -8.810 -2.052 -3.775 1.00 0.00 C ATOM 115 C THR A 10 -9.596 -2.717 -2.653 1.00 0.00 C ATOM 116 O THR A 10 -10.475 -2.111 -2.049 1.00 0.00 O ATOM 117 CB THR A 10 -9.493 -2.296 -5.143 1.00 0.00 C ATOM 118 OG1 THR A 10 -10.827 -1.774 -5.133 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.524 -3.777 -5.501 1.00 0.00 C ATOM 0 H THR A 10 -7.360 -3.541 -3.941 1.00 0.00 H new ATOM 0 HA THR A 10 -8.791 -0.973 -3.625 1.00 0.00 H new ATOM 0 HB THR A 10 -8.904 -1.777 -5.899 1.00 0.00 H new ATOM 0 HG1 THR A 10 -11.247 -1.933 -6.004 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.011 -3.908 -6.467 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.505 -4.160 -5.553 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.078 -4.324 -4.739 1.00 0.00 H new ATOM 127 N LEU A 11 -9.252 -3.972 -2.377 1.00 0.00 N ATOM 128 CA LEU A 11 -9.900 -4.731 -1.317 1.00 0.00 C ATOM 129 C LEU A 11 -9.279 -4.389 0.032 1.00 0.00 C ATOM 130 O LEU A 11 -9.973 -4.038 0.982 1.00 0.00 O ATOM 131 CB LEU A 11 -9.776 -6.234 -1.589 1.00 0.00 C ATOM 132 CG LEU A 11 -10.464 -7.145 -0.568 1.00 0.00 C ATOM 133 CD1 LEU A 11 -11.970 -6.924 -0.582 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.135 -8.602 -0.849 1.00 0.00 C ATOM 0 H LEU A 11 -8.525 -4.485 -2.876 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.957 -4.465 -1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.191 -6.443 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.718 -6.493 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.091 -6.893 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.441 -7.580 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.188 -5.886 -0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.361 -7.148 -1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.632 -9.235 -0.114 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.480 -8.867 -1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.057 -8.750 -0.786 1.00 0.00 H new ATOM 146 N GLY A 12 -7.961 -4.508 0.098 1.00 0.00 N ATOM 147 CA GLY A 12 -7.240 -4.225 1.323 1.00 0.00 C ATOM 148 C GLY A 12 -6.116 -5.212 1.541 1.00 0.00 C ATOM 149 O GLY A 12 -5.972 -5.777 2.621 1.00 0.00 O ATOM 0 H GLY A 12 -7.373 -4.798 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.836 -3.213 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.927 -4.261 2.168 1.00 0.00 H new ATOM 153 N THR A 13 -5.330 -5.434 0.501 1.00 0.00 N ATOM 154 CA THR A 13 -4.226 -6.377 0.564 1.00 0.00 C ATOM 155 C THR A 13 -2.900 -5.710 0.221 1.00 0.00 C ATOM 156 O THR A 13 -2.804 -4.996 -0.776 1.00 0.00 O ATOM 157 CB THR A 13 -4.466 -7.547 -0.407 1.00 0.00 C ATOM 158 OG1 THR A 13 -4.877 -7.035 -1.685 1.00 0.00 O ATOM 159 CG2 THR A 13 -5.527 -8.497 0.131 1.00 0.00 C ATOM 0 H THR A 13 -5.437 -4.971 -0.402 1.00 0.00 H new ATOM 0 HA THR A 13 -4.175 -6.749 1.587 1.00 0.00 H new ATOM 0 HB THR A 13 -3.534 -8.102 -0.514 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.342 -6.245 -1.908 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.676 -9.314 -0.575 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.201 -8.901 1.090 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.465 -7.957 0.265 1.00 0.00 H new ATOM 167 N CYS A 14 -1.887 -5.968 1.038 1.00 0.00 N ATOM 168 CA CYS A 14 -0.554 -5.425 0.835 1.00 0.00 C ATOM 169 C CYS A 14 0.466 -6.432 1.345 1.00 0.00 C ATOM 170 O CYS A 14 0.394 -6.868 2.494 1.00 0.00 O ATOM 171 CB CYS A 14 -0.378 -4.095 1.578 1.00 0.00 C ATOM 172 SG CYS A 14 -1.595 -2.807 1.137 1.00 0.00 S ATOM 0 H CYS A 14 -1.969 -6.562 1.863 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.408 -5.238 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.440 -4.282 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.623 -3.713 1.379 1.00 0.00 H new ATOM 177 N TYR A 15 1.385 -6.820 0.483 1.00 0.00 N ATOM 178 CA TYR A 15 2.407 -7.799 0.833 1.00 0.00 C ATOM 179 C TYR A 15 3.614 -7.141 1.496 1.00 0.00 C ATOM 180 O TYR A 15 4.353 -7.792 2.238 1.00 0.00 O ATOM 181 CB TYR A 15 2.857 -8.579 -0.408 1.00 0.00 C ATOM 182 CG TYR A 15 1.811 -9.526 -0.965 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.543 -9.076 -1.318 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.096 -10.875 -1.135 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.407 -9.942 -1.823 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.151 -11.746 -1.642 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.099 -11.274 -1.983 1.00 0.00 C ATOM 188 OH TYR A 15 -1.043 -12.140 -2.486 1.00 0.00 O ATOM 0 H TYR A 15 1.449 -6.472 -0.474 1.00 0.00 H new ATOM 0 HA TYR A 15 1.961 -8.490 1.548 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.139 -7.869 -1.186 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.751 -9.150 -0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.297 -8.032 -1.195 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.073 -11.249 -0.866 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.387 -9.576 -2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.390 -12.791 -1.771 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.665 -13.043 -2.537 1.00 0.00 H new ATOM 198 N THR A 16 3.829 -5.864 1.211 1.00 0.00 N ATOM 199 CA THR A 16 4.957 -5.143 1.767 1.00 0.00 C ATOM 200 C THR A 16 4.815 -4.900 3.269 1.00 0.00 C ATOM 201 O THR A 16 3.709 -4.859 3.812 1.00 0.00 O ATOM 202 CB THR A 16 5.178 -3.818 1.051 1.00 0.00 C ATOM 203 OG1 THR A 16 3.920 -3.297 0.611 1.00 0.00 O ATOM 204 CG2 THR A 16 6.112 -3.991 -0.138 1.00 0.00 C ATOM 0 H THR A 16 3.234 -5.308 0.597 1.00 0.00 H new ATOM 0 HA THR A 16 5.827 -5.781 1.612 1.00 0.00 H new ATOM 0 HB THR A 16 5.641 -3.119 1.748 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.712 -3.651 -0.279 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.254 -3.030 -0.632 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.075 -4.367 0.208 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.677 -4.701 -0.842 1.00 0.00 H new ATOM 212 N GLN A 17 5.951 -4.747 3.929 1.00 0.00 N ATOM 213 CA GLN A 17 5.987 -4.523 5.371 1.00 0.00 C ATOM 214 C GLN A 17 5.819 -3.049 5.711 1.00 0.00 C ATOM 215 O GLN A 17 6.459 -2.182 5.114 1.00 0.00 O ATOM 216 CB GLN A 17 7.298 -5.048 5.957 1.00 0.00 C ATOM 217 CG GLN A 17 7.424 -4.871 7.465 1.00 0.00 C ATOM 218 CD GLN A 17 6.318 -5.567 8.234 1.00 0.00 C ATOM 219 OE1 GLN A 17 6.117 -6.769 8.101 1.00 0.00 O ATOM 220 NE2 GLN A 17 5.596 -4.813 9.049 1.00 0.00 N ATOM 0 H GLN A 17 6.870 -4.774 3.487 1.00 0.00 H new ATOM 0 HA GLN A 17 5.152 -5.068 5.812 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.391 -6.107 5.718 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.130 -4.537 5.472 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.388 -5.260 7.792 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.412 -3.807 7.703 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.795 -3.816 9.132 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.841 -5.229 9.594 1.00 0.00 H new ATOM 229 N GLY A 18 4.956 -2.783 6.681 1.00 0.00 N ATOM 230 CA GLY A 18 4.695 -1.418 7.112 1.00 0.00 C ATOM 231 C GLY A 18 3.748 -0.693 6.179 1.00 0.00 C ATOM 232 O GLY A 18 3.247 0.385 6.496 1.00 0.00 O ATOM 0 H GLY A 18 4.425 -3.494 7.184 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.273 -1.431 8.117 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.636 -0.871 7.169 1.00 0.00 H new ATOM 236 N CYS A 19 3.520 -1.290 5.024 1.00 0.00 N ATOM 237 CA CYS A 19 2.646 -0.727 4.016 1.00 0.00 C ATOM 238 C CYS A 19 1.184 -0.907 4.395 1.00 0.00 C ATOM 239 O CYS A 19 0.786 -1.955 4.905 1.00 0.00 O ATOM 240 CB CYS A 19 2.964 -1.370 2.670 1.00 0.00 C ATOM 241 SG CYS A 19 4.561 -0.817 1.986 1.00 0.00 S ATOM 0 H CYS A 19 3.938 -2.182 4.759 1.00 0.00 H new ATOM 0 HA CYS A 19 2.818 0.347 3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.978 -2.454 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.169 -1.134 1.962 1.00 0.00 H new ATOM 246 N THR A 20 0.392 0.123 4.153 1.00 0.00 N ATOM 247 CA THR A 20 -1.019 0.092 4.474 1.00 0.00 C ATOM 248 C THR A 20 -1.836 0.351 3.224 1.00 0.00 C ATOM 249 O THR A 20 -1.442 1.151 2.373 1.00 0.00 O ATOM 250 CB THR A 20 -1.374 1.134 5.555 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.808 2.408 5.220 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.870 0.694 6.921 1.00 0.00 C ATOM 0 H THR A 20 0.708 0.997 3.732 1.00 0.00 H new ATOM 0 HA THR A 20 -1.253 -0.897 4.868 1.00 0.00 H new ATOM 0 HB THR A 20 -2.460 1.220 5.596 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.051 2.275 4.767 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.133 1.446 7.665 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.329 -0.258 7.189 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.213 0.578 6.889 1.00 0.00 H new ATOM 260 N CYS A 21 -2.958 -0.335 3.101 1.00 0.00 N ATOM 261 CA CYS A 21 -3.806 -0.170 1.939 1.00 0.00 C ATOM 262 C CYS A 21 -4.507 1.179 1.975 1.00 0.00 C ATOM 263 O CYS A 21 -5.244 1.493 2.909 1.00 0.00 O ATOM 264 CB CYS A 21 -4.834 -1.297 1.842 1.00 0.00 C ATOM 265 SG CYS A 21 -5.859 -1.228 0.335 1.00 0.00 S ATOM 0 H CYS A 21 -3.300 -1.007 3.788 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.171 -0.212 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.314 -2.255 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.485 -1.259 2.715 1.00 0.00 H new ATOM 270 N SER A 22 -4.277 1.958 0.941 1.00 0.00 N ATOM 271 CA SER A 22 -4.876 3.265 0.798 1.00 0.00 C ATOM 272 C SER A 22 -5.364 3.393 -0.629 1.00 0.00 C ATOM 273 O SER A 22 -4.646 3.906 -1.492 1.00 0.00 O ATOM 274 CB SER A 22 -3.866 4.363 1.120 1.00 0.00 C ATOM 275 OG SER A 22 -3.372 4.234 2.441 1.00 0.00 O ATOM 0 H SER A 22 -3.663 1.699 0.169 1.00 0.00 H new ATOM 0 HA SER A 22 -5.707 3.376 1.495 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.038 4.317 0.413 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.335 5.339 0.998 1.00 0.00 H new ATOM 0 HG SER A 22 -3.290 5.122 2.848 1.00 0.00 H new ATOM 281 N TRP A 23 -6.563 2.859 -0.850 1.00 0.00 N ATOM 282 CA TRP A 23 -7.215 2.815 -2.158 1.00 0.00 C ATOM 283 C TRP A 23 -6.783 3.952 -3.081 1.00 0.00 C ATOM 284 O TRP A 23 -6.926 5.132 -2.753 1.00 0.00 O ATOM 285 CB TRP A 23 -8.733 2.858 -1.978 1.00 0.00 C ATOM 286 CG TRP A 23 -9.487 2.400 -3.188 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.546 1.129 -3.676 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.273 3.206 -4.073 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.331 1.089 -4.801 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.788 2.352 -5.067 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.598 4.565 -4.121 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.606 2.810 -6.093 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.411 5.020 -5.142 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.906 4.144 -6.116 1.00 0.00 C ATOM 0 H TRP A 23 -7.121 2.435 -0.109 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.909 1.882 -2.632 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.009 2.233 -1.129 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.034 3.877 -1.735 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.047 0.276 -3.240 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.540 0.255 -5.349 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.221 5.247 -3.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.991 2.137 -6.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.669 6.068 -5.189 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.538 4.530 -6.902 1.00 0.00 H new ATOM 305 N PRO A 24 -6.230 3.595 -4.247 1.00 0.00 N ATOM 306 CA PRO A 24 -6.048 2.215 -4.664 1.00 0.00 C ATOM 307 C PRO A 24 -4.589 1.730 -4.592 1.00 0.00 C ATOM 308 O PRO A 24 -4.167 0.933 -5.432 1.00 0.00 O ATOM 309 CB PRO A 24 -6.483 2.320 -6.123 1.00 0.00 C ATOM 310 CG PRO A 24 -6.063 3.706 -6.553 1.00 0.00 C ATOM 311 CD PRO A 24 -5.757 4.494 -5.292 1.00 0.00 C ATOM 0 HA PRO A 24 -6.590 1.506 -4.037 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.005 1.555 -6.734 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.560 2.183 -6.225 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.187 3.659 -7.200 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.856 4.188 -7.125 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.693 4.709 -5.194 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.278 5.451 -5.273 1.00 0.00 H new ATOM 319 N ILE A 25 -3.809 2.207 -3.619 1.00 0.00 N ATOM 320 CA ILE A 25 -2.400 1.799 -3.521 1.00 0.00 C ATOM 321 C ILE A 25 -1.951 1.547 -2.084 1.00 0.00 C ATOM 322 O ILE A 25 -2.468 2.139 -1.140 1.00 0.00 O ATOM 323 CB ILE A 25 -1.451 2.872 -4.112 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.418 4.109 -3.200 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.861 3.249 -5.531 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.669 5.288 -3.783 1.00 0.00 C ATOM 0 H ILE A 25 -4.117 2.862 -2.901 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.340 0.871 -4.090 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.446 2.452 -4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.442 4.414 -2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.959 3.835 -2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.177 4.004 -5.919 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.825 2.365 -6.167 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.875 3.649 -5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.693 6.119 -3.078 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.366 5.003 -3.974 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.140 5.592 -4.718 1.00 0.00 H new ATOM 338 N CYS A 26 -0.947 0.696 -1.936 1.00 0.00 N ATOM 339 CA CYS A 26 -0.380 0.403 -0.629 1.00 0.00 C ATOM 340 C CYS A 26 0.740 1.397 -0.336 1.00 0.00 C ATOM 341 O CYS A 26 1.596 1.644 -1.190 1.00 0.00 O ATOM 342 CB CYS A 26 0.161 -1.027 -0.577 1.00 0.00 C ATOM 343 SG CYS A 26 -1.115 -2.309 -0.773 1.00 0.00 S ATOM 0 H CYS A 26 -0.507 0.195 -2.708 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.162 0.495 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.909 -1.150 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.669 -1.178 0.375 1.00 0.00 H new ATOM 348 N LYS A 27 0.724 1.983 0.852 1.00 0.00 N ATOM 349 CA LYS A 27 1.737 2.962 1.225 1.00 0.00 C ATOM 350 C LYS A 27 2.244 2.732 2.643 1.00 0.00 C ATOM 351 O LYS A 27 1.460 2.558 3.575 1.00 0.00 O ATOM 352 CB LYS A 27 1.172 4.380 1.092 1.00 0.00 C ATOM 353 CG LYS A 27 -0.048 4.644 1.962 1.00 0.00 C ATOM 354 CD LYS A 27 -0.586 6.052 1.768 1.00 0.00 C ATOM 355 CE LYS A 27 -1.074 6.272 0.345 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.768 7.579 0.195 1.00 0.00 N ATOM 0 H LYS A 27 0.025 1.800 1.572 1.00 0.00 H new ATOM 0 HA LYS A 27 2.581 2.843 0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.952 5.096 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.908 4.559 0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.828 3.921 1.723 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.214 4.496 3.010 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.405 6.229 2.466 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.194 6.776 2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.227 6.229 -0.340 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.752 5.466 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.086 7.692 -0.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.591 7.610 0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.113 8.350 0.438 1.00 0.00 H new ATOM 370 N ARG A 28 3.556 2.764 2.808 1.00 0.00 N ATOM 371 CA ARG A 28 4.158 2.597 4.119 1.00 0.00 C ATOM 372 C ARG A 28 4.610 3.951 4.616 1.00 0.00 C ATOM 373 O ARG A 28 5.227 4.711 3.873 1.00 0.00 O ATOM 374 CB ARG A 28 5.320 1.593 4.096 1.00 0.00 C ATOM 375 CG ARG A 28 6.440 1.900 3.106 1.00 0.00 C ATOM 376 CD ARG A 28 7.505 2.805 3.714 1.00 0.00 C ATOM 377 NE ARG A 28 7.939 2.340 5.035 1.00 0.00 N ATOM 378 CZ ARG A 28 8.656 1.235 5.252 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.084 0.496 4.232 1.00 0.00 N ATOM 380 NH2 ARG A 28 8.953 0.878 6.497 1.00 0.00 N ATOM 0 H ARG A 28 4.224 2.904 2.050 1.00 0.00 H new ATOM 0 HA ARG A 28 3.415 2.183 4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.749 1.539 5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.919 0.606 3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.900 0.968 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.021 2.377 2.220 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.365 2.850 3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.113 3.819 3.798 1.00 0.00 H new ATOM 0 HE ARG A 28 7.674 2.900 5.845 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.865 0.772 3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.631 -0.347 4.407 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.633 1.447 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.500 0.035 6.669 1.00 0.00 H new ATOM 394 N ASN A 29 4.258 4.264 5.852 1.00 0.00 N ATOM 395 CA ASN A 29 4.588 5.560 6.447 1.00 0.00 C ATOM 396 C ASN A 29 4.015 6.683 5.582 1.00 0.00 C ATOM 397 O ASN A 29 4.559 7.782 5.524 1.00 0.00 O ATOM 398 CB ASN A 29 6.108 5.741 6.598 1.00 0.00 C ATOM 399 CG ASN A 29 6.742 4.738 7.546 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.797 3.539 7.265 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.235 5.223 8.676 1.00 0.00 N ATOM 0 H ASN A 29 3.741 3.639 6.470 1.00 0.00 H new ATOM 0 HA ASN A 29 4.146 5.598 7.443 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.577 5.650 5.618 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.313 6.750 6.957 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.679 4.598 9.349 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.171 6.222 8.873 1.00 0.00 H new