USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 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 Set 1.1: A 20 THR OG1 : rot -43:sc= 0.45 USER MOD Set 1.2: A 22 SER OG : rot -100:sc= 1.08 USER MOD Set 1.3: A 27 LYS NZ :NH3+ 144:sc= 1.08 (180deg=-0.231) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.349 (180deg=-0.349) USER MOD Single : A 8 THR OG1 : rot 180:sc=0.000904 USER MOD Single : A 10 THR OG1 : rot 152:sc= 0.671 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.254 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -82:sc= -2.21! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc=-0.00296 K(o=-0.003,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.280 6.790 4.944 1.00 0.00 N ATOM 2 CA GLY A 1 2.671 7.806 4.106 1.00 0.00 C ATOM 3 C GLY A 1 3.357 7.950 2.757 1.00 0.00 C ATOM 4 O GLY A 1 3.254 8.990 2.114 1.00 0.00 O ATOM 0 H2 GLY A 1 2.771 6.736 5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.621 7.559 3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.699 8.763 4.626 1.00 0.00 H new ATOM 8 N LEU A 2 4.044 6.899 2.322 1.00 0.00 N ATOM 9 CA LEU A 2 4.740 6.914 1.043 1.00 0.00 C ATOM 10 C LEU A 2 4.391 5.666 0.241 1.00 0.00 C ATOM 11 O LEU A 2 4.525 4.544 0.733 1.00 0.00 O ATOM 12 CB LEU A 2 6.256 6.982 1.258 1.00 0.00 C ATOM 13 CG LEU A 2 6.767 8.241 1.963 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.254 8.120 2.254 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.491 9.476 1.119 1.00 0.00 C ATOM 0 H LEU A 2 4.133 6.024 2.839 1.00 0.00 H new ATOM 0 HA LEU A 2 4.422 7.797 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.562 6.112 1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.747 6.906 0.288 1.00 0.00 H new ATOM 0 HG LEU A 2 6.235 8.345 2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.601 9.023 2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.430 7.258 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.799 7.992 1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.861 10.361 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.996 9.380 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.418 9.573 0.957 1.00 0.00 H new ATOM 27 N PRO A 3 3.924 5.843 -1.003 1.00 0.00 N ATOM 28 CA PRO A 3 3.535 4.738 -1.890 1.00 0.00 C ATOM 29 C PRO A 3 4.737 3.972 -2.445 1.00 0.00 C ATOM 30 O PRO A 3 4.822 3.719 -3.646 1.00 0.00 O ATOM 31 CB PRO A 3 2.780 5.435 -3.034 1.00 0.00 C ATOM 32 CG PRO A 3 2.601 6.854 -2.603 1.00 0.00 C ATOM 33 CD PRO A 3 3.722 7.143 -1.652 1.00 0.00 C ATOM 0 HA PRO A 3 2.943 3.993 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.343 5.378 -3.965 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.817 4.957 -3.214 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.632 7.528 -3.459 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.634 6.996 -2.120 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.618 7.482 -2.171 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.457 7.919 -0.934 1.00 0.00 H new ATOM 41 N VAL A 4 5.661 3.602 -1.573 1.00 0.00 N ATOM 42 CA VAL A 4 6.852 2.875 -1.990 1.00 0.00 C ATOM 43 C VAL A 4 6.767 1.396 -1.635 1.00 0.00 C ATOM 44 O VAL A 4 7.756 0.767 -1.259 1.00 0.00 O ATOM 45 CB VAL A 4 8.130 3.473 -1.381 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.485 4.786 -2.062 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.979 3.675 0.119 1.00 0.00 C ATOM 0 H VAL A 4 5.610 3.792 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 4 6.902 2.973 -3.074 1.00 0.00 H new ATOM 0 HB VAL A 4 8.943 2.766 -1.547 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.393 5.193 -1.616 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.649 4.612 -3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.668 5.495 -1.933 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.898 4.099 0.523 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.149 4.355 0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.781 2.716 0.597 1.00 0.00 H new ATOM 57 N CYS A 5 5.582 0.847 -1.782 1.00 0.00 N ATOM 58 CA CYS A 5 5.352 -0.565 -1.509 1.00 0.00 C ATOM 59 C CYS A 5 5.216 -1.318 -2.825 1.00 0.00 C ATOM 60 O CYS A 5 5.626 -2.469 -2.941 1.00 0.00 O ATOM 61 CB CYS A 5 4.102 -0.761 -0.653 1.00 0.00 C ATOM 62 SG CYS A 5 4.047 0.311 0.821 1.00 0.00 S ATOM 0 H CYS A 5 4.754 1.356 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 5 6.202 -0.958 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.220 -0.569 -1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.049 -1.803 -0.336 1.00 0.00 H new ATOM 67 N GLY A 6 4.648 -0.637 -3.815 1.00 0.00 N ATOM 68 CA GLY A 6 4.468 -1.224 -5.129 1.00 0.00 C ATOM 69 C GLY A 6 3.319 -2.211 -5.184 1.00 0.00 C ATOM 70 O GLY A 6 3.350 -3.160 -5.964 1.00 0.00 O ATOM 0 H GLY A 6 4.306 0.320 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.293 -0.430 -5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.388 -1.729 -5.425 1.00 0.00 H new ATOM 74 N GLU A 7 2.293 -1.980 -4.374 1.00 0.00 N ATOM 75 CA GLU A 7 1.130 -2.858 -4.358 1.00 0.00 C ATOM 76 C GLU A 7 -0.154 -2.055 -4.367 1.00 0.00 C ATOM 77 O GLU A 7 -0.243 -0.992 -3.744 1.00 0.00 O ATOM 78 CB GLU A 7 1.100 -3.751 -3.115 1.00 0.00 C ATOM 79 CG GLU A 7 2.416 -4.425 -2.778 1.00 0.00 C ATOM 80 CD GLU A 7 2.288 -5.342 -1.581 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.834 -4.872 -0.512 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.645 -6.527 -1.696 1.00 0.00 O ATOM 0 H GLU A 7 2.242 -1.196 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 7 1.208 -3.476 -5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.788 -3.149 -2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.341 -4.520 -3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.762 -4.997 -3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.172 -3.666 -2.575 1.00 0.00 H new ATOM 89 N THR A 8 -1.160 -2.597 -5.023 1.00 0.00 N ATOM 90 CA THR A 8 -2.465 -1.983 -5.057 1.00 0.00 C ATOM 91 C THR A 8 -3.321 -2.665 -4.006 1.00 0.00 C ATOM 92 O THR A 8 -3.152 -3.856 -3.751 1.00 0.00 O ATOM 93 CB THR A 8 -3.137 -2.102 -6.436 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.053 -3.452 -6.912 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.493 -1.161 -7.442 1.00 0.00 C ATOM 0 H THR A 8 -1.093 -3.471 -5.544 1.00 0.00 H new ATOM 0 HA THR A 8 -2.357 -0.917 -4.856 1.00 0.00 H new ATOM 0 HB THR A 8 -4.185 -1.822 -6.325 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.485 -3.517 -7.789 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.988 -1.266 -8.407 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.592 -0.133 -7.094 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.437 -1.408 -7.547 1.00 0.00 H new ATOM 103 N CYS A 9 -4.212 -1.937 -3.370 1.00 0.00 N ATOM 104 CA CYS A 9 -5.021 -2.553 -2.333 1.00 0.00 C ATOM 105 C CYS A 9 -6.510 -2.323 -2.556 1.00 0.00 C ATOM 106 O CYS A 9 -7.270 -2.142 -1.612 1.00 0.00 O ATOM 107 CB CYS A 9 -4.583 -2.056 -0.950 1.00 0.00 C ATOM 108 SG CYS A 9 -5.217 -0.415 -0.473 1.00 0.00 S ATOM 0 H CYS A 9 -4.395 -0.948 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.859 -3.630 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.904 -2.782 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.494 -2.029 -0.920 1.00 0.00 H new ATOM 113 N THR A 10 -6.937 -2.380 -3.811 1.00 0.00 N ATOM 114 CA THR A 10 -8.349 -2.213 -4.127 1.00 0.00 C ATOM 115 C THR A 10 -9.155 -3.366 -3.527 1.00 0.00 C ATOM 116 O THR A 10 -10.345 -3.233 -3.255 1.00 0.00 O ATOM 117 CB THR A 10 -8.598 -2.108 -5.648 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.973 -1.796 -5.902 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.224 -3.394 -6.372 1.00 0.00 C ATOM 0 H THR A 10 -6.334 -2.539 -4.618 1.00 0.00 H new ATOM 0 HA THR A 10 -8.679 -1.272 -3.686 1.00 0.00 H new ATOM 0 HB THR A 10 -7.962 -1.309 -6.029 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.046 -1.306 -6.748 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.414 -3.279 -7.439 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.167 -3.607 -6.212 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.823 -4.218 -5.983 1.00 0.00 H new ATOM 127 N LEU A 11 -8.475 -4.489 -3.310 1.00 0.00 N ATOM 128 CA LEU A 11 -9.093 -5.673 -2.717 1.00 0.00 C ATOM 129 C LEU A 11 -9.171 -5.522 -1.198 1.00 0.00 C ATOM 130 O LEU A 11 -9.895 -6.254 -0.529 1.00 0.00 O ATOM 131 CB LEU A 11 -8.306 -6.949 -3.057 1.00 0.00 C ATOM 132 CG LEU A 11 -8.286 -7.370 -4.533 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.665 -7.229 -5.161 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.246 -6.580 -5.314 1.00 0.00 C ATOM 0 H LEU A 11 -7.488 -4.604 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.096 -5.763 -3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.276 -6.812 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.721 -7.771 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.006 -8.423 -4.575 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.622 -7.534 -6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.374 -7.862 -4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.988 -6.190 -5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.254 -6.899 -6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.479 -5.517 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.259 -6.758 -4.888 1.00 0.00 H new ATOM 146 N GLY A 12 -8.409 -4.573 -0.665 1.00 0.00 N ATOM 147 CA GLY A 12 -8.388 -4.341 0.766 1.00 0.00 C ATOM 148 C GLY A 12 -7.359 -5.206 1.468 1.00 0.00 C ATOM 149 O GLY A 12 -7.645 -5.823 2.494 1.00 0.00 O ATOM 0 H GLY A 12 -7.801 -3.956 -1.204 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.171 -3.291 0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.375 -4.544 1.180 1.00 0.00 H new ATOM 153 N THR A 13 -6.158 -5.256 0.910 1.00 0.00 N ATOM 154 CA THR A 13 -5.075 -6.051 1.475 1.00 0.00 C ATOM 155 C THR A 13 -3.724 -5.474 1.054 1.00 0.00 C ATOM 156 O THR A 13 -3.621 -4.831 0.012 1.00 0.00 O ATOM 157 CB THR A 13 -5.149 -7.524 1.019 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.513 -7.954 0.939 1.00 0.00 O ATOM 159 CG2 THR A 13 -4.396 -8.432 1.980 1.00 0.00 C ATOM 0 H THR A 13 -5.907 -4.751 0.060 1.00 0.00 H new ATOM 0 HA THR A 13 -5.180 -6.016 2.559 1.00 0.00 H new ATOM 0 HB THR A 13 -4.686 -7.589 0.034 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.545 -8.889 0.647 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.464 -9.464 1.635 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.349 -8.131 2.020 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.834 -8.352 2.975 1.00 0.00 H new ATOM 167 N CYS A 14 -2.703 -5.728 1.860 1.00 0.00 N ATOM 168 CA CYS A 14 -1.351 -5.265 1.593 1.00 0.00 C ATOM 169 C CYS A 14 -0.376 -6.301 2.119 1.00 0.00 C ATOM 170 O CYS A 14 -0.504 -6.763 3.253 1.00 0.00 O ATOM 171 CB CYS A 14 -1.080 -3.913 2.266 1.00 0.00 C ATOM 172 SG CYS A 14 -2.092 -2.535 1.634 1.00 0.00 S ATOM 0 H CYS A 14 -2.791 -6.265 2.723 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.228 -5.132 0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.255 -4.014 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.027 -3.662 2.137 1.00 0.00 H new ATOM 177 N TYR A 15 0.569 -6.681 1.288 1.00 0.00 N ATOM 178 CA TYR A 15 1.557 -7.683 1.655 1.00 0.00 C ATOM 179 C TYR A 15 2.848 -7.037 2.143 1.00 0.00 C ATOM 180 O TYR A 15 3.616 -7.654 2.884 1.00 0.00 O ATOM 181 CB TYR A 15 1.857 -8.613 0.473 1.00 0.00 C ATOM 182 CG TYR A 15 0.700 -9.504 0.066 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.512 -8.968 -0.359 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.827 -10.887 0.098 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.561 -9.784 -0.735 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.217 -11.709 -0.279 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.409 -11.153 -0.693 1.00 0.00 C ATOM 188 OH TYR A 15 -2.450 -11.969 -1.069 1.00 0.00 O ATOM 0 H TYR A 15 0.678 -6.310 0.344 1.00 0.00 H new ATOM 0 HA TYR A 15 1.135 -8.271 2.470 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.152 -8.007 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.711 -9.241 0.728 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.634 -7.896 -0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.758 -11.327 0.423 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.496 -9.351 -1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.100 -12.782 -0.250 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.179 -12.907 -0.982 1.00 0.00 H new ATOM 198 N THR A 16 3.100 -5.807 1.715 1.00 0.00 N ATOM 199 CA THR A 16 4.309 -5.114 2.106 1.00 0.00 C ATOM 200 C THR A 16 4.293 -4.701 3.578 1.00 0.00 C ATOM 201 O THR A 16 3.237 -4.511 4.184 1.00 0.00 O ATOM 202 CB THR A 16 4.578 -3.905 1.218 1.00 0.00 C ATOM 203 OG1 THR A 16 3.343 -3.287 0.842 1.00 0.00 O ATOM 204 CG2 THR A 16 5.355 -4.310 -0.026 1.00 0.00 C ATOM 0 H THR A 16 2.484 -5.275 1.100 1.00 0.00 H new ATOM 0 HA THR A 16 5.124 -5.826 1.972 1.00 0.00 H new ATOM 0 HB THR A 16 5.178 -3.192 1.783 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.958 -3.764 0.077 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.535 -3.431 -0.645 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.309 -4.749 0.267 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.778 -5.041 -0.593 1.00 0.00 H new ATOM 212 N GLN A 17 5.485 -4.595 4.144 1.00 0.00 N ATOM 213 CA GLN A 17 5.655 -4.245 5.554 1.00 0.00 C ATOM 214 C GLN A 17 5.454 -2.756 5.816 1.00 0.00 C ATOM 215 O GLN A 17 5.946 -1.907 5.071 1.00 0.00 O ATOM 216 CB GLN A 17 7.041 -4.680 6.039 1.00 0.00 C ATOM 217 CG GLN A 17 8.189 -4.008 5.302 1.00 0.00 C ATOM 218 CD GLN A 17 9.543 -4.533 5.730 1.00 0.00 C ATOM 219 OE1 GLN A 17 9.872 -5.692 5.496 1.00 0.00 O ATOM 220 NE2 GLN A 17 10.334 -3.685 6.366 1.00 0.00 N ATOM 0 H GLN A 17 6.361 -4.748 3.645 1.00 0.00 H new ATOM 0 HA GLN A 17 4.884 -4.776 6.112 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.128 -4.462 7.103 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.132 -5.760 5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.067 -4.161 4.230 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.148 -2.933 5.477 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.022 -2.730 6.541 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.256 -3.986 6.682 1.00 0.00 H new ATOM 229 N GLY A 18 4.728 -2.460 6.896 1.00 0.00 N ATOM 230 CA GLY A 18 4.455 -1.083 7.290 1.00 0.00 C ATOM 231 C GLY A 18 3.616 -0.335 6.275 1.00 0.00 C ATOM 232 O GLY A 18 3.460 0.883 6.355 1.00 0.00 O ATOM 0 H GLY A 18 4.319 -3.161 7.513 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.941 -1.081 8.251 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.399 -0.557 7.432 1.00 0.00 H new ATOM 236 N CYS A 19 3.083 -1.068 5.317 1.00 0.00 N ATOM 237 CA CYS A 19 2.270 -0.490 4.272 1.00 0.00 C ATOM 238 C CYS A 19 0.799 -0.503 4.659 1.00 0.00 C ATOM 239 O CYS A 19 0.272 -1.510 5.128 1.00 0.00 O ATOM 240 CB CYS A 19 2.539 -1.239 2.972 1.00 0.00 C ATOM 241 SG CYS A 19 4.244 -0.983 2.370 1.00 0.00 S ATOM 0 H CYS A 19 3.203 -2.078 5.244 1.00 0.00 H new ATOM 0 HA CYS A 19 2.535 0.557 4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.366 -2.304 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.833 -0.908 2.211 1.00 0.00 H new ATOM 246 N THR A 20 0.153 0.635 4.474 1.00 0.00 N ATOM 247 CA THR A 20 -1.246 0.789 4.814 1.00 0.00 C ATOM 248 C THR A 20 -2.091 0.874 3.559 1.00 0.00 C ATOM 249 O THR A 20 -1.686 1.500 2.577 1.00 0.00 O ATOM 250 CB THR A 20 -1.479 2.050 5.672 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.837 3.189 5.069 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.946 1.850 7.082 1.00 0.00 C ATOM 0 H THR A 20 0.584 1.474 4.085 1.00 0.00 H new ATOM 0 HA THR A 20 -1.540 -0.087 5.393 1.00 0.00 H new ATOM 0 HB THR A 20 -2.553 2.229 5.726 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.056 2.933 4.755 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.121 2.752 7.669 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.458 1.008 7.549 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.124 1.646 7.041 1.00 0.00 H new ATOM 260 N CYS A 21 -3.255 0.249 3.590 1.00 0.00 N ATOM 261 CA CYS A 21 -4.140 0.271 2.445 1.00 0.00 C ATOM 262 C CYS A 21 -4.787 1.637 2.300 1.00 0.00 C ATOM 263 O CYS A 21 -5.506 2.106 3.182 1.00 0.00 O ATOM 264 CB CYS A 21 -5.218 -0.806 2.551 1.00 0.00 C ATOM 265 SG CYS A 21 -6.382 -0.821 1.145 1.00 0.00 S ATOM 0 H CYS A 21 -3.605 -0.276 4.391 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.538 0.064 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.738 -1.782 2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.779 -0.657 3.474 1.00 0.00 H new ATOM 270 N SER A 22 -4.527 2.257 1.176 1.00 0.00 N ATOM 271 CA SER A 22 -5.070 3.551 0.851 1.00 0.00 C ATOM 272 C SER A 22 -5.509 3.508 -0.596 1.00 0.00 C ATOM 273 O SER A 22 -4.742 3.856 -1.494 1.00 0.00 O ATOM 274 CB SER A 22 -4.028 4.635 1.101 1.00 0.00 C ATOM 275 OG SER A 22 -3.637 4.620 2.467 1.00 0.00 O ATOM 0 H SER A 22 -3.923 1.870 0.451 1.00 0.00 H new ATOM 0 HA SER A 22 -5.926 3.791 1.481 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.160 4.472 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.436 5.612 0.841 1.00 0.00 H new ATOM 0 HG SER A 22 -4.108 5.331 2.950 1.00 0.00 H new ATOM 281 N TRP A 23 -6.726 2.999 -0.791 1.00 0.00 N ATOM 282 CA TRP A 23 -7.319 2.802 -2.109 1.00 0.00 C ATOM 283 C TRP A 23 -6.857 3.841 -3.125 1.00 0.00 C ATOM 284 O TRP A 23 -6.976 5.048 -2.912 1.00 0.00 O ATOM 285 CB TRP A 23 -8.847 2.821 -2.017 1.00 0.00 C ATOM 286 CG TRP A 23 -9.514 2.281 -3.246 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.501 0.987 -3.680 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.270 3.020 -4.212 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.212 0.874 -4.848 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.695 2.108 -5.196 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.635 4.365 -4.339 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.463 2.495 -6.289 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.397 4.747 -5.426 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.806 3.816 -6.388 1.00 0.00 C ATOM 0 H TRP A 23 -7.334 2.709 -0.025 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.980 1.827 -2.459 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.161 2.235 -1.153 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.183 3.844 -1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.003 0.171 -3.177 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.357 0.011 -5.372 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.327 5.091 -3.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.778 1.778 -7.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.682 5.783 -5.536 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.404 4.147 -7.224 1.00 0.00 H new ATOM 305 N PRO A 24 -6.302 3.358 -4.240 1.00 0.00 N ATOM 306 CA PRO A 24 -6.155 1.939 -4.509 1.00 0.00 C ATOM 307 C PRO A 24 -4.724 1.404 -4.333 1.00 0.00 C ATOM 308 O PRO A 24 -4.340 0.460 -5.023 1.00 0.00 O ATOM 309 CB PRO A 24 -6.541 1.901 -5.987 1.00 0.00 C ATOM 310 CG PRO A 24 -6.108 3.237 -6.543 1.00 0.00 C ATOM 311 CD PRO A 24 -5.796 4.138 -5.364 1.00 0.00 C ATOM 0 HA PRO A 24 -6.743 1.323 -3.829 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.044 1.080 -6.503 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.614 1.752 -6.110 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.232 3.122 -7.181 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.896 3.670 -7.159 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.728 4.336 -5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.294 5.104 -5.447 1.00 0.00 H new ATOM 319 N ILE A 25 -3.925 1.986 -3.435 1.00 0.00 N ATOM 320 CA ILE A 25 -2.542 1.518 -3.258 1.00 0.00 C ATOM 321 C ILE A 25 -2.127 1.401 -1.792 1.00 0.00 C ATOM 322 O ILE A 25 -2.720 2.012 -0.907 1.00 0.00 O ATOM 323 CB ILE A 25 -1.524 2.460 -3.948 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.408 3.780 -3.170 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.910 2.712 -5.401 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.554 4.825 -3.857 1.00 0.00 C ATOM 0 H ILE A 25 -4.199 2.762 -2.832 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.528 0.529 -3.716 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.549 1.974 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.407 4.187 -3.014 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.990 3.574 -2.185 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.179 3.376 -5.862 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.932 1.765 -5.941 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.896 3.175 -5.440 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.521 5.727 -3.246 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.457 4.439 -3.989 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.982 5.062 -4.831 1.00 0.00 H new ATOM 338 N CYS A 26 -1.072 0.634 -1.560 1.00 0.00 N ATOM 339 CA CYS A 26 -0.525 0.461 -0.224 1.00 0.00 C ATOM 340 C CYS A 26 0.649 1.420 -0.039 1.00 0.00 C ATOM 341 O CYS A 26 1.523 1.512 -0.905 1.00 0.00 O ATOM 342 CB CYS A 26 -0.061 -0.982 -0.012 1.00 0.00 C ATOM 343 SG CYS A 26 -1.372 -2.226 -0.241 1.00 0.00 S ATOM 0 H CYS A 26 -0.575 0.118 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.300 0.679 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.753 -1.196 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.344 -1.078 0.995 1.00 0.00 H new ATOM 348 N LYS A 27 0.668 2.144 1.072 1.00 0.00 N ATOM 349 CA LYS A 27 1.740 3.098 1.334 1.00 0.00 C ATOM 350 C LYS A 27 2.289 2.953 2.748 1.00 0.00 C ATOM 351 O LYS A 27 1.535 2.839 3.714 1.00 0.00 O ATOM 352 CB LYS A 27 1.259 4.533 1.110 1.00 0.00 C ATOM 353 CG LYS A 27 0.007 4.897 1.885 1.00 0.00 C ATOM 354 CD LYS A 27 -0.040 6.385 2.178 1.00 0.00 C ATOM 355 CE LYS A 27 -1.365 6.792 2.793 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.773 5.892 3.907 1.00 0.00 N ATOM 0 H LYS A 27 -0.041 2.091 1.803 1.00 0.00 H new ATOM 0 HA LYS A 27 2.544 2.878 0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.058 5.220 1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.070 4.679 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.875 4.608 1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.021 4.338 2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.772 6.649 2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.120 6.943 1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.292 7.814 3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.137 6.786 2.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.250 6.448 4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.423 5.165 3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.931 5.433 4.309 1.00 0.00 H new ATOM 370 N ARG A 28 3.607 2.982 2.856 1.00 0.00 N ATOM 371 CA ARG A 28 4.283 2.871 4.140 1.00 0.00 C ATOM 372 C ARG A 28 4.779 4.234 4.575 1.00 0.00 C ATOM 373 O ARG A 28 5.343 4.974 3.772 1.00 0.00 O ATOM 374 CB ARG A 28 5.458 1.893 4.060 1.00 0.00 C ATOM 375 CG ARG A 28 6.534 2.310 3.069 1.00 0.00 C ATOM 376 CD ARG A 28 7.649 1.282 2.967 1.00 0.00 C ATOM 377 NE ARG A 28 7.172 0.013 2.424 1.00 0.00 N ATOM 378 CZ ARG A 28 7.969 -0.969 2.008 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.291 -0.826 2.051 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.439 -2.094 1.542 1.00 0.00 N ATOM 0 H ARG A 28 4.237 3.083 2.060 1.00 0.00 H new ATOM 0 HA ARG A 28 3.570 2.490 4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.906 1.795 5.049 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.082 0.909 3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.085 2.455 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.953 3.269 3.372 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.445 1.672 2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.080 1.115 3.954 1.00 0.00 H new ATOM 0 HE ARG A 28 6.164 -0.130 2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.699 0.040 2.404 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.896 -1.582 1.731 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.426 -2.203 1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.045 -2.849 1.222 1.00 0.00 H new ATOM 394 N ASN A 29 4.553 4.558 5.838 1.00 0.00 N ATOM 395 CA ASN A 29 4.966 5.848 6.405 1.00 0.00 C ATOM 396 C ASN A 29 4.438 7.006 5.559 1.00 0.00 C ATOM 397 O ASN A 29 5.062 8.061 5.468 1.00 0.00 O ATOM 398 CB ASN A 29 6.495 5.934 6.514 1.00 0.00 C ATOM 399 CG ASN A 29 7.070 4.943 7.509 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.921 3.731 7.359 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.738 5.452 8.533 1.00 0.00 N ATOM 0 H ASN A 29 4.082 3.944 6.502 1.00 0.00 H new ATOM 0 HA ASN A 29 4.541 5.923 7.406 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.935 5.754 5.533 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.777 6.944 6.810 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.150 4.833 9.231 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.840 6.463 8.623 1.00 0.00 H new TER 408 ASN A 29