USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 13 ASN : amide:sc= -0.496 X(o=-0.5,f=-0.062) USER MOD Set 1.2: A 15 LYS NZ :NH3+ -147:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -138:sc= -1.81 (180deg=-4.59!) USER MOD Single : A 4 TYR OH : rot 178:sc= -3.61! USER MOD Single : A 9 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.59) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 11 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -167:sc=-0.00474 (180deg=-0.218) USER MOD Single : A 23 HIS : no HD1:sc= -0.185 X(o=-0.19,f=-0.43) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.148 8.677 -0.065 1.00 1.00 N ATOM 2 CA ASP A 1 -1.536 8.331 0.351 1.00 1.00 C ATOM 3 C ASP A 1 -2.213 7.415 -0.669 1.00 1.00 C ATOM 4 O ASP A 1 -2.737 6.360 -0.311 1.00 1.00 O ATOM 5 CB ASP A 1 -2.339 9.625 0.517 1.00 1.00 C ATOM 6 CG ASP A 1 -3.085 9.677 1.836 1.00 1.00 C ATOM 7 OD1 ASP A 1 -2.424 9.614 2.894 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.329 9.783 1.811 1.00 1.00 O ATOM 0 H1 ASP A 1 0.483 8.635 0.761 1.00 1.00 H new ATOM 0 H2 ASP A 1 0.178 8.000 -0.784 1.00 1.00 H new ATOM 0 H3 ASP A 1 -0.134 9.638 -0.462 1.00 1.00 H new ATOM 0 HA ASP A 1 -1.496 7.791 1.297 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.665 10.479 0.450 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -3.051 9.716 -0.304 1.00 1.00 H new ATOM 15 N PRO A 2 -2.212 7.804 -1.956 1.00 1.00 N ATOM 16 CA PRO A 2 -2.832 7.007 -3.020 1.00 1.00 C ATOM 17 C PRO A 2 -2.340 5.563 -3.026 1.00 1.00 C ATOM 18 O PRO A 2 -3.085 4.646 -3.359 1.00 1.00 O ATOM 19 CB PRO A 2 -2.399 7.722 -4.302 1.00 1.00 C ATOM 20 CG PRO A 2 -2.136 9.127 -3.883 1.00 1.00 C ATOM 21 CD PRO A 2 -1.611 9.047 -2.476 1.00 1.00 C ATOM 0 HA PRO A 2 -3.913 6.940 -2.898 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.507 7.263 -4.729 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.178 7.675 -5.063 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -1.411 9.602 -4.544 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -3.047 9.724 -3.927 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.522 9.006 -2.455 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.908 9.914 -1.886 1.00 1.00 H new ATOM 29 N CYS A 3 -1.079 5.370 -2.657 1.00 1.00 N ATOM 30 CA CYS A 3 -0.480 4.040 -2.620 1.00 1.00 C ATOM 31 C CYS A 3 -1.377 3.035 -1.895 1.00 1.00 C ATOM 32 O CYS A 3 -2.007 2.176 -2.520 1.00 1.00 O ATOM 33 CB CYS A 3 0.890 4.122 -1.941 1.00 1.00 C ATOM 34 SG CYS A 3 1.502 2.550 -1.239 1.00 1.00 S ATOM 0 H CYS A 3 -0.448 6.122 -2.378 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.363 3.686 -3.644 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.617 4.485 -2.667 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.839 4.863 -1.143 1.00 1.00 H new ATOM 39 N TYR A 4 -1.416 3.142 -0.571 1.00 1.00 N ATOM 40 CA TYR A 4 -2.213 2.243 0.251 1.00 1.00 C ATOM 41 C TYR A 4 -3.638 2.105 -0.274 1.00 1.00 C ATOM 42 O TYR A 4 -4.056 1.019 -0.667 1.00 1.00 O ATOM 43 CB TYR A 4 -2.226 2.730 1.689 1.00 1.00 C ATOM 44 CG TYR A 4 -2.538 1.649 2.705 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.932 0.375 2.306 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.431 1.905 4.066 1.00 1.00 C ATOM 47 CE1 TYR A 4 -3.210 -0.608 3.234 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.708 0.925 4.999 1.00 1.00 C ATOM 49 CZ TYR A 4 -3.096 -0.329 4.577 1.00 1.00 C ATOM 50 OH TYR A 4 -3.375 -1.307 5.505 1.00 1.00 O ATOM 0 H TYR A 4 -0.901 3.847 -0.043 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.753 1.256 0.207 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -1.254 3.164 1.923 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.963 3.527 1.785 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -3.022 0.152 1.253 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -2.126 2.886 4.400 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.515 -1.591 2.908 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -2.621 1.140 6.054 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.214 -0.958 6.407 1.00 1.00 H new ATOM 60 N GLU A 5 -4.381 3.207 -0.275 1.00 1.00 N ATOM 61 CA GLU A 5 -5.766 3.200 -0.750 1.00 1.00 C ATOM 62 C GLU A 5 -5.888 2.487 -2.096 1.00 1.00 C ATOM 63 O GLU A 5 -6.700 1.575 -2.252 1.00 1.00 O ATOM 64 CB GLU A 5 -6.295 4.632 -0.868 1.00 1.00 C ATOM 65 CG GLU A 5 -7.717 4.798 -0.356 1.00 1.00 C ATOM 66 CD GLU A 5 -8.583 5.614 -1.296 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.294 6.815 -1.478 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.552 5.051 -1.848 1.00 1.00 O ATOM 0 H GLU A 5 -4.051 4.117 0.047 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.365 2.655 -0.021 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.637 5.301 -0.313 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.255 4.941 -1.913 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.166 3.815 -0.216 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.694 5.280 0.621 1.00 1.00 H new ATOM 75 N VAL A 6 -5.073 2.901 -3.064 1.00 1.00 N ATOM 76 CA VAL A 6 -5.091 2.291 -4.391 1.00 1.00 C ATOM 77 C VAL A 6 -5.033 0.770 -4.280 1.00 1.00 C ATOM 78 O VAL A 6 -5.790 0.059 -4.941 1.00 1.00 O ATOM 79 CB VAL A 6 -3.920 2.801 -5.265 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.662 1.872 -6.445 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.202 4.214 -5.753 1.00 1.00 C ATOM 0 H VAL A 6 -4.394 3.654 -2.955 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.025 2.580 -4.873 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.021 2.813 -4.648 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -2.834 2.259 -7.038 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.411 0.877 -6.077 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.557 1.814 -7.065 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.370 4.560 -6.366 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.117 4.218 -6.346 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.322 4.878 -4.897 1.00 1.00 H new ATOM 91 N CYS A 7 -4.140 0.278 -3.428 1.00 1.00 N ATOM 92 CA CYS A 7 -4.000 -1.157 -3.221 1.00 1.00 C ATOM 93 C CYS A 7 -5.242 -1.712 -2.531 1.00 1.00 C ATOM 94 O CYS A 7 -5.798 -2.729 -2.943 1.00 1.00 O ATOM 95 CB CYS A 7 -2.761 -1.447 -2.377 1.00 1.00 C ATOM 96 SG CYS A 7 -1.918 -3.005 -2.802 1.00 1.00 S ATOM 0 H CYS A 7 -3.505 0.850 -2.872 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.889 -1.642 -4.191 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.057 -0.623 -2.490 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.050 -1.478 -1.326 1.00 1.00 H new ATOM 101 N LEU A 8 -5.673 -1.023 -1.482 1.00 1.00 N ATOM 102 CA LEU A 8 -6.846 -1.411 -0.720 1.00 1.00 C ATOM 103 C LEU A 8 -8.061 -1.563 -1.625 1.00 1.00 C ATOM 104 O LEU A 8 -8.890 -2.453 -1.432 1.00 1.00 O ATOM 105 CB LEU A 8 -7.118 -0.350 0.340 1.00 1.00 C ATOM 106 CG LEU A 8 -6.056 -0.242 1.428 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.421 0.846 2.426 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.876 -1.579 2.132 1.00 1.00 C ATOM 0 H LEU A 8 -5.216 -0.179 -1.138 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.658 -2.375 -0.247 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.213 0.618 -0.152 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.078 -0.564 0.810 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.110 0.029 0.960 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.651 0.908 3.195 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.496 1.803 1.910 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.378 0.608 2.890 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -5.114 -1.483 2.906 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.819 -1.880 2.587 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.565 -2.332 1.408 1.00 1.00 H new ATOM 120 N GLN A 9 -8.159 -0.679 -2.609 1.00 1.00 N ATOM 121 CA GLN A 9 -9.273 -0.693 -3.552 1.00 1.00 C ATOM 122 C GLN A 9 -9.551 -2.100 -4.079 1.00 1.00 C ATOM 123 O GLN A 9 -10.704 -2.522 -4.158 1.00 1.00 O ATOM 124 CB GLN A 9 -8.991 0.256 -4.716 1.00 1.00 C ATOM 125 CG GLN A 9 -9.802 1.539 -4.654 1.00 1.00 C ATOM 126 CD GLN A 9 -11.290 1.285 -4.516 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.839 1.322 -3.415 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.952 1.024 -5.638 1.00 1.00 N ATOM 0 H GLN A 9 -7.477 0.061 -2.777 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.161 -0.356 -3.018 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.930 0.505 -4.724 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.205 -0.256 -5.654 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.460 2.139 -3.811 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.619 2.123 -5.556 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.457 1.003 -6.529 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.956 0.844 -5.608 1.00 1.00 H new ATOM 137 N GLN A 10 -8.493 -2.822 -4.440 1.00 1.00 N ATOM 138 CA GLN A 10 -8.642 -4.177 -4.961 1.00 1.00 C ATOM 139 C GLN A 10 -7.393 -5.017 -4.699 1.00 1.00 C ATOM 140 O GLN A 10 -6.861 -5.655 -5.608 1.00 1.00 O ATOM 141 CB GLN A 10 -8.934 -4.136 -6.463 1.00 1.00 C ATOM 142 CG GLN A 10 -10.113 -3.250 -6.830 1.00 1.00 C ATOM 143 CD GLN A 10 -10.603 -3.488 -8.245 1.00 1.00 C ATOM 144 OE1 GLN A 10 -9.810 -3.690 -9.163 1.00 1.00 O ATOM 145 NE2 GLN A 10 -11.919 -3.465 -8.427 1.00 1.00 N ATOM 0 H GLN A 10 -7.529 -2.494 -4.382 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.479 -4.643 -4.441 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.047 -3.781 -6.988 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.128 -5.149 -6.815 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -10.930 -3.431 -6.131 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -9.825 -2.204 -6.720 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.540 -3.294 -7.636 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.308 -3.619 -9.357 1.00 1.00 H new ATOM 154 N HIS A 11 -6.933 -5.022 -3.452 1.00 1.00 N ATOM 155 CA HIS A 11 -5.751 -5.794 -3.080 1.00 1.00 C ATOM 156 C HIS A 11 -5.756 -6.119 -1.589 1.00 1.00 C ATOM 157 O HIS A 11 -6.541 -5.560 -0.823 1.00 1.00 O ATOM 158 CB HIS A 11 -4.476 -5.034 -3.449 1.00 1.00 C ATOM 159 CG HIS A 11 -3.422 -5.899 -4.069 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.353 -6.146 -5.424 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.391 -6.578 -3.512 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.326 -6.939 -5.673 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.726 -7.215 -4.530 1.00 1.00 N ATOM 0 H HIS A 11 -7.358 -4.503 -2.684 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.775 -6.732 -3.635 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.729 -4.231 -4.141 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.069 -4.566 -2.553 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.139 -6.612 -2.462 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.028 -7.300 -6.646 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.902 -7.806 -4.421 1.00 1.00 H new ATOM 172 N GLY A 12 -4.874 -7.029 -1.186 1.00 1.00 N ATOM 173 CA GLY A 12 -4.792 -7.419 0.210 1.00 1.00 C ATOM 174 C GLY A 12 -4.397 -6.270 1.116 1.00 1.00 C ATOM 175 O GLY A 12 -4.144 -5.159 0.649 1.00 1.00 O ATOM 0 H GLY A 12 -4.214 -7.504 -1.802 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.756 -7.814 0.530 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -4.067 -8.226 0.316 1.00 1.00 H new ATOM 179 N ASN A 13 -4.344 -6.539 2.417 1.00 1.00 N ATOM 180 CA ASN A 13 -3.980 -5.526 3.398 1.00 1.00 C ATOM 181 C ASN A 13 -2.524 -5.104 3.234 1.00 1.00 C ATOM 182 O ASN A 13 -1.911 -5.336 2.192 1.00 1.00 O ATOM 183 CB ASN A 13 -4.203 -6.060 4.815 1.00 1.00 C ATOM 184 CG ASN A 13 -5.489 -6.855 4.949 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.557 -6.293 5.190 1.00 1.00 O ATOM 186 ND2 ASN A 13 -5.390 -8.170 4.792 1.00 1.00 N ATOM 0 H ASN A 13 -4.550 -7.455 2.816 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.615 -4.655 3.234 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.360 -6.691 5.097 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.224 -5.224 5.514 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -6.221 -8.757 4.870 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -4.483 -8.593 4.593 1.00 1.00 H new ATOM 193 N VAL A 14 -1.978 -4.488 4.278 1.00 1.00 N ATOM 194 CA VAL A 14 -0.596 -4.033 4.274 1.00 1.00 C ATOM 195 C VAL A 14 0.348 -5.126 3.756 1.00 1.00 C ATOM 196 O VAL A 14 0.610 -5.198 2.558 1.00 1.00 O ATOM 197 CB VAL A 14 -0.175 -3.591 5.693 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.328 -3.364 5.782 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.930 -2.336 6.102 1.00 1.00 C ATOM 0 H VAL A 14 -2.479 -4.292 5.144 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.524 -3.180 3.600 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.430 -4.395 6.384 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.590 -3.054 6.794 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.851 -4.289 5.539 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.621 -2.586 5.077 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.623 -2.037 7.104 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.708 -1.533 5.399 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.001 -2.538 6.096 1.00 1.00 H new ATOM 209 N LYS A 15 0.844 -5.968 4.671 1.00 1.00 N ATOM 210 CA LYS A 15 1.761 -7.071 4.342 1.00 1.00 C ATOM 211 C LYS A 15 2.239 -7.041 2.886 1.00 1.00 C ATOM 212 O LYS A 15 3.327 -6.544 2.592 1.00 1.00 O ATOM 213 CB LYS A 15 1.095 -8.411 4.647 1.00 1.00 C ATOM 214 CG LYS A 15 0.757 -8.602 6.116 1.00 1.00 C ATOM 215 CD LYS A 15 -0.378 -9.597 6.303 1.00 1.00 C ATOM 216 CE LYS A 15 -1.700 -9.035 5.807 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.825 -9.366 6.726 1.00 1.00 N ATOM 0 H LYS A 15 0.621 -5.905 5.664 1.00 1.00 H new ATOM 0 HA LYS A 15 2.646 -6.943 4.966 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.181 -8.495 4.059 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.756 -9.217 4.327 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.640 -8.951 6.651 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.478 -7.644 6.554 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.148 -10.517 5.766 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.465 -9.857 7.358 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.620 -7.953 5.707 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.913 -9.432 4.814 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.698 -9.493 6.175 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.608 -10.245 7.238 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.956 -8.592 7.408 1.00 1.00 H new ATOM 231 N GLU A 16 1.423 -7.579 1.982 1.00 1.00 N ATOM 232 CA GLU A 16 1.769 -7.617 0.565 1.00 1.00 C ATOM 233 C GLU A 16 1.929 -6.209 -0.002 1.00 1.00 C ATOM 234 O GLU A 16 3.012 -5.827 -0.442 1.00 1.00 O ATOM 235 CB GLU A 16 0.698 -8.381 -0.219 1.00 1.00 C ATOM 236 CG GLU A 16 1.244 -9.571 -0.992 1.00 1.00 C ATOM 237 CD GLU A 16 0.342 -9.984 -2.138 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.832 -10.324 -1.878 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.808 -9.967 -3.297 1.00 1.00 O ATOM 0 H GLU A 16 0.519 -7.994 2.206 1.00 1.00 H new ATOM 0 HA GLU A 16 2.724 -8.133 0.464 1.00 1.00 H new ATOM 0 HB2 GLU A 16 -0.069 -8.729 0.473 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.212 -7.698 -0.915 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.231 -9.324 -1.382 1.00 1.00 H new ATOM 0 HG3 GLU A 16 1.371 -10.414 -0.313 1.00 1.00 H new ATOM 246 N CYS A 17 0.842 -5.443 0.010 1.00 1.00 N ATOM 247 CA CYS A 17 0.858 -4.077 -0.506 1.00 1.00 C ATOM 248 C CYS A 17 2.033 -3.286 0.062 1.00 1.00 C ATOM 249 O CYS A 17 2.576 -2.401 -0.600 1.00 1.00 O ATOM 250 CB CYS A 17 -0.456 -3.370 -0.171 1.00 1.00 C ATOM 251 SG CYS A 17 -1.903 -4.037 -1.054 1.00 1.00 S ATOM 0 H CYS A 17 -0.063 -5.745 0.372 1.00 1.00 H new ATOM 0 HA CYS A 17 0.973 -4.129 -1.589 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.633 -3.443 0.902 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.357 -2.310 -0.406 1.00 1.00 H new ATOM 256 N GLU A 18 2.420 -3.610 1.292 1.00 1.00 N ATOM 257 CA GLU A 18 3.530 -2.929 1.948 1.00 1.00 C ATOM 258 C GLU A 18 4.813 -3.072 1.139 1.00 1.00 C ATOM 259 O GLU A 18 5.339 -2.090 0.620 1.00 1.00 O ATOM 260 CB GLU A 18 3.737 -3.486 3.358 1.00 1.00 C ATOM 261 CG GLU A 18 4.074 -2.420 4.389 1.00 1.00 C ATOM 262 CD GLU A 18 4.366 -3.005 5.757 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.681 -4.212 5.832 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.281 -2.256 6.753 1.00 1.00 O ATOM 0 H GLU A 18 1.981 -4.340 1.854 1.00 1.00 H new ATOM 0 HA GLU A 18 3.282 -1.870 2.016 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.833 -4.008 3.670 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.539 -4.224 3.334 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.939 -1.851 4.049 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.243 -1.719 4.467 1.00 1.00 H new ATOM 271 N GLU A 19 5.312 -4.298 1.034 1.00 1.00 N ATOM 272 CA GLU A 19 6.536 -4.555 0.283 1.00 1.00 C ATOM 273 C GLU A 19 6.367 -4.152 -1.175 1.00 1.00 C ATOM 274 O GLU A 19 7.317 -3.710 -1.822 1.00 1.00 O ATOM 275 CB GLU A 19 6.924 -6.033 0.383 1.00 1.00 C ATOM 276 CG GLU A 19 8.404 -6.257 0.647 1.00 1.00 C ATOM 277 CD GLU A 19 8.678 -7.578 1.340 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.467 -7.658 2.568 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.102 -8.532 0.654 1.00 1.00 O ATOM 0 H GLU A 19 4.891 -5.126 1.456 1.00 1.00 H new ATOM 0 HA GLU A 19 7.335 -3.954 0.716 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.346 -6.498 1.182 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.649 -6.536 -0.544 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.947 -6.227 -0.298 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.787 -5.442 1.261 1.00 1.00 H new ATOM 286 N ALA A 20 5.150 -4.292 -1.685 1.00 1.00 N ATOM 287 CA ALA A 20 4.859 -3.926 -3.063 1.00 1.00 C ATOM 288 C ALA A 20 4.914 -2.412 -3.231 1.00 1.00 C ATOM 289 O ALA A 20 5.175 -1.905 -4.322 1.00 1.00 O ATOM 290 CB ALA A 20 3.496 -4.459 -3.478 1.00 1.00 C ATOM 0 H ALA A 20 4.351 -4.656 -1.166 1.00 1.00 H new ATOM 0 HA ALA A 20 5.614 -4.374 -3.709 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.294 -4.176 -4.511 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.488 -5.545 -3.391 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.728 -4.038 -2.830 1.00 1.00 H new ATOM 296 N CYS A 21 4.668 -1.695 -2.136 1.00 1.00 N ATOM 297 CA CYS A 21 4.689 -0.241 -2.150 1.00 1.00 C ATOM 298 C CYS A 21 5.391 0.296 -0.904 1.00 1.00 C ATOM 299 O CYS A 21 4.877 1.184 -0.223 1.00 1.00 O ATOM 300 CB CYS A 21 3.260 0.296 -2.227 1.00 1.00 C ATOM 301 SG CYS A 21 3.138 2.109 -2.356 1.00 1.00 S ATOM 0 H CYS A 21 4.451 -2.103 -1.227 1.00 1.00 H new ATOM 0 HA CYS A 21 5.243 0.095 -3.027 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.764 -0.151 -3.089 1.00 1.00 H new ATOM 0 HB3 CYS A 21 2.715 -0.030 -1.341 1.00 1.00 H new ATOM 306 N LYS A 22 6.566 -0.257 -0.603 1.00 1.00 N ATOM 307 CA LYS A 22 7.332 0.160 0.568 1.00 1.00 C ATOM 308 C LYS A 22 8.182 1.400 0.284 1.00 1.00 C ATOM 309 O LYS A 22 9.191 1.632 0.949 1.00 1.00 O ATOM 310 CB LYS A 22 8.229 -0.987 1.045 1.00 1.00 C ATOM 311 CG LYS A 22 9.461 -1.197 0.179 1.00 1.00 C ATOM 312 CD LYS A 22 9.792 -2.671 0.019 1.00 1.00 C ATOM 313 CE LYS A 22 10.391 -3.249 1.291 1.00 1.00 C ATOM 314 NZ LYS A 22 11.273 -4.415 1.010 1.00 1.00 N ATOM 0 H LYS A 22 7.006 -0.994 -1.154 1.00 1.00 H new ATOM 0 HA LYS A 22 6.619 0.419 1.351 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.545 -0.788 2.069 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.647 -1.908 1.064 1.00 1.00 H new ATOM 0 HG2 LYS A 22 9.296 -0.753 -0.803 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.311 -0.680 0.624 1.00 1.00 H new ATOM 0 HD2 LYS A 22 8.888 -3.222 -0.242 1.00 1.00 H new ATOM 0 HD3 LYS A 22 10.493 -2.800 -0.806 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.963 -2.477 1.806 1.00 1.00 H new ATOM 0 HE3 LYS A 22 9.589 -3.554 1.964 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 11.484 -4.913 1.898 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 10.792 -5.064 0.355 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 12.160 -4.084 0.580 1.00 1.00 H new ATOM 328 N HIS A 23 7.773 2.196 -0.699 1.00 1.00 N ATOM 329 CA HIS A 23 8.504 3.406 -1.051 1.00 1.00 C ATOM 330 C HIS A 23 8.275 4.496 -0.007 1.00 1.00 C ATOM 331 O HIS A 23 7.223 4.544 0.630 1.00 1.00 O ATOM 332 CB HIS A 23 8.072 3.900 -2.431 1.00 1.00 C ATOM 333 CG HIS A 23 8.764 3.200 -3.560 1.00 1.00 C ATOM 334 ND1 HIS A 23 10.077 2.782 -3.495 1.00 1.00 N ATOM 335 CD2 HIS A 23 8.318 2.842 -4.787 1.00 1.00 C ATOM 336 CE1 HIS A 23 10.408 2.199 -4.634 1.00 1.00 C ATOM 337 NE2 HIS A 23 9.358 2.222 -5.434 1.00 1.00 N ATOM 0 H HIS A 23 6.941 2.025 -1.264 1.00 1.00 H new ATOM 0 HA HIS A 23 9.568 3.171 -1.077 1.00 1.00 H new ATOM 0 HB2 HIS A 23 6.995 3.765 -2.536 1.00 1.00 H new ATOM 0 HB3 HIS A 23 8.268 4.970 -2.503 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.328 3.012 -5.183 1.00 1.00 H new ATOM 0 HE1 HIS A 23 11.373 1.776 -4.870 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.325 1.841 -6.380 1.00 1.00 H new ATOM 346 N PRO A 24 9.262 5.388 0.187 1.00 1.00 N ATOM 347 CA PRO A 24 9.159 6.476 1.165 1.00 1.00 C ATOM 348 C PRO A 24 8.145 7.537 0.752 1.00 1.00 C ATOM 349 O PRO A 24 8.491 8.704 0.565 1.00 1.00 O ATOM 350 CB PRO A 24 10.571 7.064 1.195 1.00 1.00 C ATOM 351 CG PRO A 24 11.149 6.729 -0.136 1.00 1.00 C ATOM 352 CD PRO A 24 10.553 5.404 -0.525 1.00 1.00 C ATOM 0 HA PRO A 24 8.812 6.119 2.135 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.548 8.142 1.357 1.00 1.00 H new ATOM 0 HB3 PRO A 24 11.162 6.633 2.003 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.907 7.497 -0.871 1.00 1.00 H new ATOM 0 HG3 PRO A 24 12.236 6.668 -0.085 1.00 1.00 H new ATOM 0 HD2 PRO A 24 10.418 5.325 -1.604 1.00 1.00 H new ATOM 0 HD3 PRO A 24 11.189 4.573 -0.222 1.00 1.00 H new ATOM 360 N VAL A 25 6.889 7.125 0.619 1.00 1.00 N ATOM 361 CA VAL A 25 5.823 8.034 0.239 1.00 1.00 C ATOM 362 C VAL A 25 5.326 8.811 1.457 1.00 1.00 C ATOM 363 O VAL A 25 5.956 8.784 2.514 1.00 1.00 O ATOM 364 CB VAL A 25 4.653 7.272 -0.432 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.629 6.803 0.594 1.00 1.00 C ATOM 366 CG2 VAL A 25 3.994 8.133 -1.501 1.00 1.00 C ATOM 0 H VAL A 25 6.587 6.163 0.770 1.00 1.00 H new ATOM 0 HA VAL A 25 6.225 8.741 -0.487 1.00 1.00 H new ATOM 0 HB VAL A 25 5.067 6.385 -0.911 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.823 6.273 0.087 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.110 6.135 1.309 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.221 7.665 1.121 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.175 7.579 -1.960 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.606 9.044 -1.046 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.729 8.392 -2.263 1.00 1.00 H new ATOM 376 N GLU A 26 4.199 9.499 1.312 1.00 1.00 N ATOM 377 CA GLU A 26 3.635 10.270 2.412 1.00 1.00 C ATOM 378 C GLU A 26 3.037 9.346 3.471 1.00 1.00 C ATOM 379 O GLU A 26 1.837 9.387 3.742 1.00 1.00 O ATOM 380 CB GLU A 26 2.570 11.237 1.887 1.00 1.00 C ATOM 381 CG GLU A 26 3.077 12.659 1.705 1.00 1.00 C ATOM 382 CD GLU A 26 2.368 13.652 2.606 1.00 1.00 C ATOM 383 OE1 GLU A 26 1.333 14.206 2.181 1.00 1.00 O ATOM 384 OE2 GLU A 26 2.849 13.876 3.737 1.00 1.00 O ATOM 0 H GLU A 26 3.660 9.538 0.447 1.00 1.00 H new ATOM 0 HA GLU A 26 4.436 10.846 2.875 1.00 1.00 H new ATOM 0 HB2 GLU A 26 2.195 10.868 0.932 1.00 1.00 H new ATOM 0 HB3 GLU A 26 1.727 11.246 2.578 1.00 1.00 H new ATOM 0 HG2 GLU A 26 4.147 12.688 1.910 1.00 1.00 H new ATOM 0 HG3 GLU A 26 2.943 12.958 0.665 1.00 1.00 H new ATOM 391 N TYR A 27 3.884 8.509 4.066 1.00 1.00 N ATOM 392 CA TYR A 27 3.438 7.575 5.094 1.00 1.00 C ATOM 393 C TYR A 27 4.627 6.984 5.843 1.00 1.00 C ATOM 394 O TYR A 27 4.541 6.857 7.083 1.00 1.00 O ATOM 395 CB TYR A 27 2.606 6.454 4.468 1.00 1.00 C ATOM 396 CG TYR A 27 2.001 5.509 5.483 1.00 1.00 C ATOM 397 CD1 TYR A 27 1.126 5.973 6.457 1.00 1.00 C ATOM 398 CD2 TYR A 27 2.306 4.154 5.467 1.00 1.00 C ATOM 399 CE1 TYR A 27 0.573 5.113 7.387 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.756 3.287 6.392 1.00 1.00 C ATOM 401 CZ TYR A 27 0.890 3.772 7.350 1.00 1.00 C ATOM 402 OH TYR A 27 0.340 2.913 8.274 1.00 1.00 O ATOM 403 OXT TYR A 27 5.635 6.652 5.184 1.00 1.00 O ATOM 0 H TYR A 27 4.880 8.459 3.854 1.00 1.00 H new ATOM 0 HA TYR A 27 2.819 8.123 5.805 1.00 1.00 H new ATOM 0 HB2 TYR A 27 1.806 6.895 3.873 1.00 1.00 H new ATOM 0 HB3 TYR A 27 3.235 5.885 3.784 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.874 7.023 6.488 1.00 1.00 H new ATOM 0 HD2 TYR A 27 2.985 3.771 4.719 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -0.104 5.490 8.139 1.00 1.00 H new ATOM 0 HE2 TYR A 27 2.003 2.236 6.365 1.00 1.00 H new ATOM 0 HH TYR A 27 0.665 2.003 8.109 1.00 1.00 H new TER 413 TYR A 27