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 22 SER OG : rot -64:sc= 0.955 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 159:sc= 1.1 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.358 (180deg=-0.358) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.339 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.156 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -92:sc= -2.26! USER MOD Single : A 17 GLN : amide:sc= -1.47 X(o=-1.5,f=-1.5) USER MOD Single : A 20 THR OG1 : rot -45:sc= 0.724 USER MOD Single : A 29 ASN : amide:sc= -1.79 X(o=-1.8,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.582 7.010 4.993 1.00 0.00 N ATOM 2 CA GLY A 1 3.028 8.159 4.294 1.00 0.00 C ATOM 3 C GLY A 1 3.505 8.279 2.854 1.00 0.00 C ATOM 4 O GLY A 1 3.319 9.318 2.224 1.00 0.00 O ATOM 0 H2 GLY A 1 3.218 6.987 5.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.940 8.091 4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.296 9.067 4.834 1.00 0.00 H new ATOM 8 N LEU A 2 4.097 7.216 2.330 1.00 0.00 N ATOM 9 CA LEU A 2 4.591 7.205 0.961 1.00 0.00 C ATOM 10 C LEU A 2 4.216 5.898 0.268 1.00 0.00 C ATOM 11 O LEU A 2 4.303 4.823 0.861 1.00 0.00 O ATOM 12 CB LEU A 2 6.116 7.375 0.940 1.00 0.00 C ATOM 13 CG LEU A 2 6.639 8.719 1.452 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.157 8.703 1.530 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.167 9.853 0.554 1.00 0.00 C ATOM 0 H LEU A 2 4.248 6.344 2.837 1.00 0.00 H new ATOM 0 HA LEU A 2 4.130 8.037 0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.560 6.580 1.539 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.465 7.236 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 2 6.241 8.883 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.513 9.666 1.896 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.478 7.915 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.570 8.516 0.539 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.549 10.801 0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.536 9.693 -0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.077 9.879 0.543 1.00 0.00 H new ATOM 27 N PRO A 3 3.798 5.966 -1.003 1.00 0.00 N ATOM 28 CA PRO A 3 3.421 4.781 -1.781 1.00 0.00 C ATOM 29 C PRO A 3 4.643 3.969 -2.214 1.00 0.00 C ATOM 30 O PRO A 3 4.825 3.672 -3.395 1.00 0.00 O ATOM 31 CB PRO A 3 2.711 5.374 -2.998 1.00 0.00 C ATOM 32 CG PRO A 3 3.317 6.724 -3.170 1.00 0.00 C ATOM 33 CD PRO A 3 3.670 7.208 -1.789 1.00 0.00 C ATOM 0 HA PRO A 3 2.804 4.088 -1.209 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.862 4.757 -3.884 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.635 5.441 -2.835 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.203 6.675 -3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.617 7.405 -3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.599 7.778 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.896 7.860 -1.384 1.00 0.00 H new ATOM 41 N VAL A 4 5.487 3.627 -1.252 1.00 0.00 N ATOM 42 CA VAL A 4 6.704 2.877 -1.531 1.00 0.00 C ATOM 43 C VAL A 4 6.571 1.407 -1.162 1.00 0.00 C ATOM 44 O VAL A 4 7.431 0.828 -0.496 1.00 0.00 O ATOM 45 CB VAL A 4 7.919 3.479 -0.803 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.327 4.798 -1.443 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.630 3.674 0.681 1.00 0.00 C ATOM 0 H VAL A 4 5.351 3.858 -0.268 1.00 0.00 H new ATOM 0 HA VAL A 4 6.862 2.948 -2.607 1.00 0.00 H new ATOM 0 HB VAL A 4 8.747 2.776 -0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.188 5.208 -0.914 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.589 4.630 -2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.497 5.502 -1.386 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.506 4.101 1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.783 4.349 0.801 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.394 2.712 1.135 1.00 0.00 H new ATOM 57 N CYS A 5 5.498 0.810 -1.626 1.00 0.00 N ATOM 58 CA CYS A 5 5.237 -0.602 -1.390 1.00 0.00 C ATOM 59 C CYS A 5 5.161 -1.326 -2.726 1.00 0.00 C ATOM 60 O CYS A 5 5.571 -2.475 -2.851 1.00 0.00 O ATOM 61 CB CYS A 5 3.936 -0.797 -0.611 1.00 0.00 C ATOM 62 SG CYS A 5 3.743 0.337 0.804 1.00 0.00 S ATOM 0 H CYS A 5 4.780 1.282 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 5 6.050 -1.015 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.094 -0.661 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.891 -1.824 -0.249 1.00 0.00 H new ATOM 67 N GLY A 6 4.645 -0.618 -3.726 1.00 0.00 N ATOM 68 CA GLY A 6 4.521 -1.174 -5.060 1.00 0.00 C ATOM 69 C GLY A 6 3.365 -2.144 -5.186 1.00 0.00 C ATOM 70 O GLY A 6 3.412 -3.073 -5.988 1.00 0.00 O ATOM 0 H GLY A 6 4.308 0.340 -3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.388 -0.363 -5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.448 -1.684 -5.324 1.00 0.00 H new ATOM 74 N GLU A 7 2.316 -1.920 -4.402 1.00 0.00 N ATOM 75 CA GLU A 7 1.140 -2.780 -4.440 1.00 0.00 C ATOM 76 C GLU A 7 -0.133 -1.963 -4.426 1.00 0.00 C ATOM 77 O GLU A 7 -0.191 -0.884 -3.825 1.00 0.00 O ATOM 78 CB GLU A 7 1.083 -3.714 -3.231 1.00 0.00 C ATOM 79 CG GLU A 7 2.329 -4.543 -3.002 1.00 0.00 C ATOM 80 CD GLU A 7 2.258 -5.296 -1.694 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.293 -6.059 -1.493 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.152 -5.107 -0.853 1.00 0.00 O ATOM 0 H GLU A 7 2.256 -1.152 -3.734 1.00 0.00 H new ATOM 0 HA GLU A 7 1.220 -3.358 -5.360 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.893 -3.117 -2.339 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.234 -4.387 -3.351 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.454 -5.249 -3.823 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.205 -3.894 -3.003 1.00 0.00 H new ATOM 89 N THR A 8 -1.166 -2.519 -5.026 1.00 0.00 N ATOM 90 CA THR A 8 -2.467 -1.901 -5.023 1.00 0.00 C ATOM 91 C THR A 8 -3.274 -2.563 -3.923 1.00 0.00 C ATOM 92 O THR A 8 -3.113 -3.756 -3.671 1.00 0.00 O ATOM 93 CB THR A 8 -3.196 -2.041 -6.370 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.183 -3.406 -6.803 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.556 -1.159 -7.431 1.00 0.00 C ATOM 0 H THR A 8 -1.123 -3.407 -5.526 1.00 0.00 H new ATOM 0 HA THR A 8 -2.352 -0.831 -4.852 1.00 0.00 H new ATOM 0 HB THR A 8 -4.228 -1.719 -6.228 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.652 -3.482 -7.660 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.091 -1.277 -8.373 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.604 -0.117 -7.115 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.514 -1.450 -7.566 1.00 0.00 H new ATOM 103 N CYS A 9 -4.108 -1.814 -3.240 1.00 0.00 N ATOM 104 CA CYS A 9 -4.866 -2.405 -2.150 1.00 0.00 C ATOM 105 C CYS A 9 -6.366 -2.257 -2.359 1.00 0.00 C ATOM 106 O CYS A 9 -7.126 -2.117 -1.408 1.00 0.00 O ATOM 107 CB CYS A 9 -4.427 -1.801 -0.810 1.00 0.00 C ATOM 108 SG CYS A 9 -5.139 -0.165 -0.430 1.00 0.00 S ATOM 0 H CYS A 9 -4.280 -0.823 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.654 -3.474 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.697 -2.492 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.340 -1.717 -0.805 1.00 0.00 H new ATOM 113 N THR A 10 -6.798 -2.327 -3.610 1.00 0.00 N ATOM 114 CA THR A 10 -8.216 -2.228 -3.919 1.00 0.00 C ATOM 115 C THR A 10 -8.977 -3.391 -3.279 1.00 0.00 C ATOM 116 O THR A 10 -10.140 -3.260 -2.909 1.00 0.00 O ATOM 117 CB THR A 10 -8.473 -2.186 -5.441 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.870 -1.996 -5.702 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.990 -3.458 -6.126 1.00 0.00 C ATOM 0 H THR A 10 -6.192 -2.451 -4.421 1.00 0.00 H new ATOM 0 HA THR A 10 -8.581 -1.289 -3.503 1.00 0.00 H new ATOM 0 HB THR A 10 -7.909 -1.347 -5.848 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.021 -1.969 -6.670 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.187 -3.392 -7.196 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.919 -3.576 -5.961 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.518 -4.317 -5.712 1.00 0.00 H new ATOM 127 N LEU A 11 -8.293 -4.525 -3.146 1.00 0.00 N ATOM 128 CA LEU A 11 -8.874 -5.717 -2.535 1.00 0.00 C ATOM 129 C LEU A 11 -8.809 -5.637 -1.009 1.00 0.00 C ATOM 130 O LEU A 11 -9.290 -6.526 -0.312 1.00 0.00 O ATOM 131 CB LEU A 11 -8.147 -6.970 -3.026 1.00 0.00 C ATOM 132 CG LEU A 11 -8.202 -7.205 -4.537 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.384 -8.429 -4.915 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.643 -7.361 -5.001 1.00 0.00 C ATOM 0 H LEU A 11 -7.328 -4.643 -3.456 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.922 -5.774 -2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.102 -6.907 -2.722 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.573 -7.838 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.773 -6.337 -5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.434 -8.581 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.346 -8.279 -4.618 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.784 -9.306 -4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.662 -7.527 -6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.098 -8.212 -4.494 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.202 -6.456 -4.764 1.00 0.00 H new ATOM 146 N GLY A 12 -8.205 -4.565 -0.500 1.00 0.00 N ATOM 147 CA GLY A 12 -8.080 -4.387 0.934 1.00 0.00 C ATOM 148 C GLY A 12 -6.998 -5.263 1.534 1.00 0.00 C ATOM 149 O GLY A 12 -7.210 -5.922 2.550 1.00 0.00 O ATOM 0 H GLY A 12 -7.799 -3.815 -1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.858 -3.342 1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.034 -4.615 1.410 1.00 0.00 H new ATOM 153 N THR A 13 -5.834 -5.276 0.901 1.00 0.00 N ATOM 154 CA THR A 13 -4.713 -6.081 1.371 1.00 0.00 C ATOM 155 C THR A 13 -3.388 -5.455 0.938 1.00 0.00 C ATOM 156 O THR A 13 -3.331 -4.743 -0.063 1.00 0.00 O ATOM 157 CB THR A 13 -4.782 -7.523 0.825 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.143 -7.969 0.765 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.984 -8.478 1.701 1.00 0.00 C ATOM 0 H THR A 13 -5.640 -4.737 0.057 1.00 0.00 H new ATOM 0 HA THR A 13 -4.774 -6.112 2.459 1.00 0.00 H new ATOM 0 HB THR A 13 -4.353 -7.518 -0.177 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.172 -8.884 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.050 -9.487 1.293 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.941 -8.164 1.725 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.389 -8.468 2.713 1.00 0.00 H new ATOM 167 N CYS A 14 -2.336 -5.743 1.695 1.00 0.00 N ATOM 168 CA CYS A 14 -0.994 -5.248 1.422 1.00 0.00 C ATOM 169 C CYS A 14 0.012 -6.252 1.963 1.00 0.00 C ATOM 170 O CYS A 14 -0.053 -6.630 3.135 1.00 0.00 O ATOM 171 CB CYS A 14 -0.755 -3.881 2.078 1.00 0.00 C ATOM 172 SG CYS A 14 -1.748 -2.515 1.386 1.00 0.00 S ATOM 0 H CYS A 14 -2.392 -6.334 2.525 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.878 -5.126 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.969 -3.963 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.301 -3.628 1.983 1.00 0.00 H new ATOM 177 N TYR A 15 0.911 -6.703 1.111 1.00 0.00 N ATOM 178 CA TYR A 15 1.913 -7.686 1.501 1.00 0.00 C ATOM 179 C TYR A 15 3.138 -7.022 2.120 1.00 0.00 C ATOM 180 O TYR A 15 3.892 -7.664 2.857 1.00 0.00 O ATOM 181 CB TYR A 15 2.337 -8.537 0.297 1.00 0.00 C ATOM 182 CG TYR A 15 1.253 -9.455 -0.233 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.024 -8.957 -0.652 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.463 -10.826 -0.314 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.961 -9.796 -1.134 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.483 -11.672 -0.796 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.727 -11.152 -1.204 1.00 0.00 C ATOM 188 OH TYR A 15 -1.706 -11.991 -1.684 1.00 0.00 O ATOM 0 H TYR A 15 0.971 -6.405 0.137 1.00 0.00 H new ATOM 0 HA TYR A 15 1.458 -8.331 2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.659 -7.874 -0.506 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.201 -9.139 0.579 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.163 -7.895 -0.599 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.409 -11.238 0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.910 -9.392 -1.454 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.664 -12.735 -0.853 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.381 -12.915 -1.669 1.00 0.00 H new ATOM 198 N THR A 16 3.350 -5.751 1.807 1.00 0.00 N ATOM 199 CA THR A 16 4.495 -5.032 2.322 1.00 0.00 C ATOM 200 C THR A 16 4.372 -4.743 3.813 1.00 0.00 C ATOM 201 O THR A 16 3.278 -4.718 4.379 1.00 0.00 O ATOM 202 CB THR A 16 4.726 -3.733 1.565 1.00 0.00 C ATOM 203 OG1 THR A 16 3.504 -3.324 0.938 1.00 0.00 O ATOM 204 CG2 THR A 16 5.818 -3.900 0.519 1.00 0.00 C ATOM 0 H THR A 16 2.742 -5.202 1.199 1.00 0.00 H new ATOM 0 HA THR A 16 5.355 -5.685 2.173 1.00 0.00 H new ATOM 0 HB THR A 16 5.049 -2.969 2.272 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.468 -3.683 0.027 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.964 -2.957 -0.008 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.748 -4.190 1.007 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.525 -4.672 -0.193 1.00 0.00 H new ATOM 212 N GLN A 17 5.514 -4.540 4.440 1.00 0.00 N ATOM 213 CA GLN A 17 5.574 -4.271 5.870 1.00 0.00 C ATOM 214 C GLN A 17 5.489 -2.778 6.137 1.00 0.00 C ATOM 215 O GLN A 17 6.201 -1.991 5.518 1.00 0.00 O ATOM 216 CB GLN A 17 6.868 -4.828 6.480 1.00 0.00 C ATOM 217 CG GLN A 17 7.092 -6.320 6.246 1.00 0.00 C ATOM 218 CD GLN A 17 7.440 -6.650 4.805 1.00 0.00 C ATOM 219 OE1 GLN A 17 8.385 -6.099 4.242 1.00 0.00 O ATOM 220 NE2 GLN A 17 6.671 -7.538 4.196 1.00 0.00 N ATOM 0 H GLN A 17 6.424 -4.556 3.979 1.00 0.00 H new ATOM 0 HA GLN A 17 4.723 -4.768 6.336 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.714 -4.278 6.068 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.858 -4.640 7.554 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.895 -6.667 6.896 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.192 -6.866 6.531 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.897 -7.972 4.699 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.852 -7.788 3.224 1.00 0.00 H new ATOM 229 N GLY A 18 4.621 -2.401 7.065 1.00 0.00 N ATOM 230 CA GLY A 18 4.449 -1.000 7.413 1.00 0.00 C ATOM 231 C GLY A 18 3.681 -0.236 6.354 1.00 0.00 C ATOM 232 O GLY A 18 3.692 0.995 6.328 1.00 0.00 O ATOM 0 H GLY A 18 4.027 -3.044 7.588 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.923 -0.926 8.365 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.427 -0.540 7.553 1.00 0.00 H new ATOM 236 N CYS A 19 3.011 -0.974 5.488 1.00 0.00 N ATOM 237 CA CYS A 19 2.217 -0.396 4.419 1.00 0.00 C ATOM 238 C CYS A 19 0.745 -0.409 4.809 1.00 0.00 C ATOM 239 O CYS A 19 0.244 -1.398 5.343 1.00 0.00 O ATOM 240 CB CYS A 19 2.478 -1.174 3.128 1.00 0.00 C ATOM 241 SG CYS A 19 4.123 -0.826 2.422 1.00 0.00 S ATOM 0 H CYS A 19 3.002 -1.994 5.506 1.00 0.00 H new ATOM 0 HA CYS A 19 2.500 0.643 4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.391 -2.242 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.711 -0.923 2.395 1.00 0.00 H new ATOM 246 N THR A 20 0.064 0.697 4.568 1.00 0.00 N ATOM 247 CA THR A 20 -1.340 0.822 4.919 1.00 0.00 C ATOM 248 C THR A 20 -2.183 0.989 3.673 1.00 0.00 C ATOM 249 O THR A 20 -1.767 1.646 2.722 1.00 0.00 O ATOM 250 CB THR A 20 -1.577 2.016 5.868 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.986 3.206 5.326 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.995 1.739 7.246 1.00 0.00 C ATOM 0 H THR A 20 0.463 1.526 4.128 1.00 0.00 H new ATOM 0 HA THR A 20 -1.633 -0.092 5.435 1.00 0.00 H new ATOM 0 HB THR A 20 -2.653 2.159 5.966 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.087 3.002 4.993 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.175 2.595 7.896 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.470 0.855 7.671 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.078 1.568 7.160 1.00 0.00 H new ATOM 260 N CYS A 21 -3.357 0.388 3.663 1.00 0.00 N ATOM 261 CA CYS A 21 -4.220 0.485 2.506 1.00 0.00 C ATOM 262 C CYS A 21 -4.758 1.901 2.337 1.00 0.00 C ATOM 263 O CYS A 21 -5.434 2.442 3.210 1.00 0.00 O ATOM 264 CB CYS A 21 -5.377 -0.507 2.594 1.00 0.00 C ATOM 265 SG CYS A 21 -6.427 -0.541 1.102 1.00 0.00 S ATOM 0 H CYS A 21 -3.730 -0.166 4.434 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.618 0.237 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.976 -1.505 2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.994 -0.256 3.457 1.00 0.00 H new ATOM 270 N SER A 22 -4.463 2.467 1.189 1.00 0.00 N ATOM 271 CA SER A 22 -4.907 3.790 0.815 1.00 0.00 C ATOM 272 C SER A 22 -5.415 3.691 -0.606 1.00 0.00 C ATOM 273 O SER A 22 -4.720 4.074 -1.547 1.00 0.00 O ATOM 274 CB SER A 22 -3.764 4.802 0.912 1.00 0.00 C ATOM 275 OG SER A 22 -3.311 4.942 2.251 1.00 0.00 O ATOM 0 H SER A 22 -3.896 2.011 0.474 1.00 0.00 H new ATOM 0 HA SER A 22 -5.690 4.138 1.488 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.937 4.482 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.099 5.769 0.536 1.00 0.00 H new ATOM 0 HG SER A 22 -4.031 5.314 2.803 1.00 0.00 H new ATOM 281 N TRP A 23 -6.605 3.094 -0.729 1.00 0.00 N ATOM 282 CA TRP A 23 -7.254 2.829 -2.011 1.00 0.00 C ATOM 283 C TRP A 23 -6.885 3.843 -3.086 1.00 0.00 C ATOM 284 O TRP A 23 -7.041 5.052 -2.913 1.00 0.00 O ATOM 285 CB TRP A 23 -8.775 2.792 -1.845 1.00 0.00 C ATOM 286 CG TRP A 23 -9.482 2.229 -3.043 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.459 0.932 -3.472 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.293 2.946 -3.980 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.214 0.797 -4.611 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.738 2.019 -4.942 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.692 4.280 -4.096 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.559 2.384 -6.004 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.508 4.642 -5.152 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.934 3.697 -6.094 1.00 0.00 C ATOM 0 H TRP A 23 -7.150 2.778 0.073 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.891 1.856 -2.342 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.025 2.194 -0.968 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.139 3.802 -1.656 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.924 0.129 -2.986 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.361 -0.071 -5.126 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.369 5.015 -3.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.889 1.657 -6.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.822 5.670 -5.252 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.571 4.011 -6.908 1.00 0.00 H new ATOM 305 N PRO A 24 -6.370 3.338 -4.210 1.00 0.00 N ATOM 306 CA PRO A 24 -6.180 1.916 -4.434 1.00 0.00 C ATOM 307 C PRO A 24 -4.724 1.444 -4.290 1.00 0.00 C ATOM 308 O PRO A 24 -4.315 0.512 -4.976 1.00 0.00 O ATOM 309 CB PRO A 24 -6.621 1.801 -5.893 1.00 0.00 C ATOM 310 CG PRO A 24 -6.290 3.137 -6.515 1.00 0.00 C ATOM 311 CD PRO A 24 -5.951 4.091 -5.387 1.00 0.00 C ATOM 0 HA PRO A 24 -6.720 1.305 -3.711 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.097 0.990 -6.400 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.687 1.586 -5.966 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.450 3.042 -7.203 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.135 3.511 -7.093 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.888 4.329 -5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.487 5.036 -5.478 1.00 0.00 H new ATOM 319 N ILE A 25 -3.935 2.078 -3.422 1.00 0.00 N ATOM 320 CA ILE A 25 -2.527 1.685 -3.268 1.00 0.00 C ATOM 321 C ILE A 25 -2.103 1.532 -1.809 1.00 0.00 C ATOM 322 O ILE A 25 -2.703 2.109 -0.905 1.00 0.00 O ATOM 323 CB ILE A 25 -1.575 2.718 -3.916 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.547 4.007 -3.079 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.986 3.010 -5.355 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.726 5.123 -3.692 1.00 0.00 C ATOM 0 H ILE A 25 -4.234 2.849 -2.825 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.452 0.719 -3.768 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.570 2.298 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.569 4.358 -2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.149 3.778 -2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.301 3.739 -5.788 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.952 2.089 -5.937 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.999 3.411 -5.370 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.757 5.997 -3.041 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.306 4.793 -3.809 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.136 5.383 -4.668 1.00 0.00 H new ATOM 338 N CYS A 26 -1.034 0.776 -1.598 1.00 0.00 N ATOM 339 CA CYS A 26 -0.483 0.584 -0.265 1.00 0.00 C ATOM 340 C CYS A 26 0.492 1.720 0.036 1.00 0.00 C ATOM 341 O CYS A 26 1.321 2.079 -0.805 1.00 0.00 O ATOM 342 CB CYS A 26 0.209 -0.775 -0.159 1.00 0.00 C ATOM 343 SG CYS A 26 -0.910 -2.186 -0.436 1.00 0.00 S ATOM 0 H CYS A 26 -0.530 0.284 -2.336 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.288 0.599 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.021 -0.818 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.660 -0.868 0.829 1.00 0.00 H new ATOM 348 N LYS A 27 0.356 2.317 1.208 1.00 0.00 N ATOM 349 CA LYS A 27 1.183 3.449 1.599 1.00 0.00 C ATOM 350 C LYS A 27 1.963 3.171 2.883 1.00 0.00 C ATOM 351 O LYS A 27 1.383 2.976 3.949 1.00 0.00 O ATOM 352 CB LYS A 27 0.268 4.656 1.796 1.00 0.00 C ATOM 353 CG LYS A 27 0.980 5.945 2.159 1.00 0.00 C ATOM 354 CD LYS A 27 -0.017 7.003 2.601 1.00 0.00 C ATOM 355 CE LYS A 27 -1.053 7.277 1.522 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.387 7.584 2.103 1.00 0.00 N ATOM 0 H LYS A 27 -0.326 2.034 1.912 1.00 0.00 H new ATOM 0 HA LYS A 27 1.917 3.638 0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.299 4.817 0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.453 4.423 2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.697 5.758 2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.546 6.308 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.517 6.675 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.512 7.925 2.842 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.724 8.114 0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.133 6.410 0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.960 8.099 1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.867 6.697 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.269 8.170 2.954 1.00 0.00 H new ATOM 370 N ARG A 28 3.278 3.192 2.772 1.00 0.00 N ATOM 371 CA ARG A 28 4.162 2.980 3.905 1.00 0.00 C ATOM 372 C ARG A 28 4.758 4.304 4.339 1.00 0.00 C ATOM 373 O ARG A 28 5.209 5.076 3.507 1.00 0.00 O ATOM 374 CB ARG A 28 5.270 2.003 3.534 1.00 0.00 C ATOM 375 CG ARG A 28 6.367 1.867 4.572 1.00 0.00 C ATOM 376 CD ARG A 28 7.136 0.570 4.394 1.00 0.00 C ATOM 377 NE ARG A 28 7.521 0.328 3.001 1.00 0.00 N ATOM 378 CZ ARG A 28 8.064 -0.813 2.571 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.244 -1.824 3.416 1.00 0.00 N ATOM 380 NH2 ARG A 28 8.395 -0.955 1.293 1.00 0.00 N ATOM 0 H ARG A 28 3.766 3.357 1.891 1.00 0.00 H new ATOM 0 HA ARG A 28 3.589 2.557 4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.828 1.022 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.717 2.322 2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.051 2.712 4.494 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.932 1.900 5.571 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.031 0.595 5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.526 -0.261 4.748 1.00 0.00 H new ATOM 0 HE ARG A 28 7.365 1.073 2.322 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.967 -1.728 4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.659 -2.696 3.087 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.235 -0.191 0.637 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.810 -1.828 0.968 1.00 0.00 H new ATOM 394 N ASN A 29 4.737 4.545 5.644 1.00 0.00 N ATOM 395 CA ASN A 29 5.254 5.781 6.265 1.00 0.00 C ATOM 396 C ASN A 29 4.801 7.049 5.525 1.00 0.00 C ATOM 397 O ASN A 29 5.520 8.043 5.472 1.00 0.00 O ATOM 398 CB ASN A 29 6.793 5.754 6.440 1.00 0.00 C ATOM 399 CG ASN A 29 7.592 5.616 5.148 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.518 6.452 4.253 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.387 4.560 5.057 1.00 0.00 N ATOM 0 H ASN A 29 4.356 3.883 6.320 1.00 0.00 H new ATOM 0 HA ASN A 29 4.814 5.818 7.262 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.101 6.671 6.943 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.053 4.926 7.099 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.961 4.424 4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.425 3.883 5.819 1.00 0.00 H new