USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 -140:sc= 0.947 USER MOD Set 1.2: A 27 THR OG1 : rot -110:sc= 1.1 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.249 (180deg=-0.249) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0379 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.647 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -121:sc= 1.13 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00488 F(o=-1.7!,f=-0.0049) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.650 8.179 1.080 1.00 0.00 N ATOM 2 CA GLY A 1 2.699 9.151 0.587 1.00 0.00 C ATOM 3 C GLY A 1 2.292 8.921 -0.859 1.00 0.00 C ATOM 4 O GLY A 1 1.122 9.083 -1.204 1.00 0.00 O ATOM 0 H2 GLY A 1 3.884 8.394 2.070 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.808 9.127 1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.129 10.148 0.681 1.00 0.00 H new ATOM 8 N VAL A 2 3.241 8.548 -1.715 1.00 0.00 N ATOM 9 CA VAL A 2 2.921 8.318 -3.124 1.00 0.00 C ATOM 10 C VAL A 2 2.595 6.843 -3.384 1.00 0.00 C ATOM 11 O VAL A 2 3.415 5.958 -3.151 1.00 0.00 O ATOM 12 CB VAL A 2 4.056 8.815 -4.059 1.00 0.00 C ATOM 13 CG1 VAL A 2 5.389 8.162 -3.723 1.00 0.00 C ATOM 14 CG2 VAL A 2 3.693 8.587 -5.519 1.00 0.00 C ATOM 0 H VAL A 2 4.219 8.401 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 2 2.031 8.903 -3.355 1.00 0.00 H new ATOM 0 HB VAL A 2 4.168 9.887 -3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.158 8.536 -4.399 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.662 8.401 -2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.303 7.081 -3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.503 8.943 -6.155 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.536 7.522 -5.693 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.779 9.132 -5.756 1.00 0.00 H new ATOM 24 N PRO A 3 1.367 6.555 -3.844 1.00 0.00 N ATOM 25 CA PRO A 3 0.908 5.184 -4.101 1.00 0.00 C ATOM 26 C PRO A 3 1.472 4.552 -5.372 1.00 0.00 C ATOM 27 O PRO A 3 0.734 3.990 -6.179 1.00 0.00 O ATOM 28 CB PRO A 3 -0.609 5.337 -4.206 1.00 0.00 C ATOM 29 CG PRO A 3 -0.813 6.729 -4.698 1.00 0.00 C ATOM 30 CD PRO A 3 0.308 7.548 -4.115 1.00 0.00 C ATOM 0 HA PRO A 3 1.245 4.511 -3.313 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.034 4.607 -4.894 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.091 5.183 -3.240 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.795 6.764 -5.787 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.782 7.115 -4.383 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.647 8.315 -4.812 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.003 8.060 -3.204 1.00 0.00 H new ATOM 38 N ILE A 4 2.782 4.606 -5.524 1.00 0.00 N ATOM 39 CA ILE A 4 3.438 4.000 -6.679 1.00 0.00 C ATOM 40 C ILE A 4 3.891 2.580 -6.354 1.00 0.00 C ATOM 41 O ILE A 4 4.876 2.082 -6.893 1.00 0.00 O ATOM 42 CB ILE A 4 4.639 4.841 -7.186 1.00 0.00 C ATOM 43 CG1 ILE A 4 5.445 5.448 -6.027 1.00 0.00 C ATOM 44 CG2 ILE A 4 4.153 5.937 -8.122 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.231 4.444 -5.212 1.00 0.00 C ATOM 0 H ILE A 4 3.416 5.061 -4.867 1.00 0.00 H new ATOM 0 HA ILE A 4 2.701 3.969 -7.482 1.00 0.00 H new ATOM 0 HB ILE A 4 5.304 4.171 -7.730 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.135 6.189 -6.431 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.761 5.978 -5.364 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.004 6.521 -8.472 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.646 5.488 -8.976 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.460 6.589 -7.590 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.768 4.961 -4.417 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.548 3.716 -4.774 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.944 3.930 -5.857 1.00 0.00 H new ATOM 57 N CYS A 5 3.160 1.940 -5.453 1.00 0.00 N ATOM 58 CA CYS A 5 3.471 0.585 -5.029 1.00 0.00 C ATOM 59 C CYS A 5 2.779 -0.432 -5.925 1.00 0.00 C ATOM 60 O CYS A 5 3.290 -1.525 -6.148 1.00 0.00 O ATOM 61 CB CYS A 5 3.032 0.384 -3.580 1.00 0.00 C ATOM 62 SG CYS A 5 3.550 1.726 -2.461 1.00 0.00 S ATOM 0 H CYS A 5 2.340 2.343 -4.999 1.00 0.00 H new ATOM 0 HA CYS A 5 4.548 0.436 -5.106 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.946 0.296 -3.548 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.439 -0.559 -3.214 1.00 0.00 H new ATOM 67 N GLY A 6 1.609 -0.058 -6.432 1.00 0.00 N ATOM 68 CA GLY A 6 0.854 -0.946 -7.294 1.00 0.00 C ATOM 69 C GLY A 6 0.181 -2.061 -6.519 1.00 0.00 C ATOM 70 O GLY A 6 0.010 -3.165 -7.029 1.00 0.00 O ATOM 0 H GLY A 6 1.170 0.847 -6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.099 -0.372 -7.832 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.520 -1.376 -8.042 1.00 0.00 H new ATOM 74 N GLU A 7 -0.220 -1.758 -5.290 1.00 0.00 N ATOM 75 CA GLU A 7 -0.891 -2.724 -4.444 1.00 0.00 C ATOM 76 C GLU A 7 -2.107 -2.102 -3.782 1.00 0.00 C ATOM 77 O GLU A 7 -2.093 -0.928 -3.399 1.00 0.00 O ATOM 78 CB GLU A 7 0.042 -3.281 -3.371 1.00 0.00 C ATOM 79 CG GLU A 7 0.934 -4.411 -3.851 1.00 0.00 C ATOM 80 CD GLU A 7 1.840 -4.934 -2.756 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.340 -5.217 -1.647 1.00 0.00 O ATOM 82 OE2 GLU A 7 3.055 -5.061 -2.998 1.00 0.00 O ATOM 0 H GLU A 7 -0.088 -0.843 -4.859 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.207 -3.547 -5.085 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.669 -2.473 -2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.557 -3.637 -2.533 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.314 -5.225 -4.226 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.541 -4.062 -4.686 1.00 0.00 H new ATOM 89 N THR A 8 -3.149 -2.898 -3.657 1.00 0.00 N ATOM 90 CA THR A 8 -4.386 -2.462 -3.051 1.00 0.00 C ATOM 91 C THR A 8 -4.406 -2.786 -1.561 1.00 0.00 C ATOM 92 O THR A 8 -4.018 -3.879 -1.151 1.00 0.00 O ATOM 93 CB THR A 8 -5.582 -3.135 -3.738 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.305 -4.529 -3.929 1.00 0.00 O ATOM 95 CG2 THR A 8 -5.882 -2.479 -5.078 1.00 0.00 C ATOM 0 H THR A 8 -3.160 -3.867 -3.974 1.00 0.00 H new ATOM 0 HA THR A 8 -4.458 -1.382 -3.176 1.00 0.00 H new ATOM 0 HB THR A 8 -6.457 -3.019 -3.099 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.070 -4.958 -4.366 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.734 -2.975 -5.543 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.116 -1.426 -4.923 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.012 -2.566 -5.729 1.00 0.00 H new ATOM 103 N CYS A 9 -4.881 -1.845 -0.760 1.00 0.00 N ATOM 104 CA CYS A 9 -4.969 -2.035 0.677 1.00 0.00 C ATOM 105 C CYS A 9 -6.314 -2.666 1.028 1.00 0.00 C ATOM 106 O CYS A 9 -6.714 -2.731 2.184 1.00 0.00 O ATOM 107 CB CYS A 9 -4.782 -0.688 1.396 1.00 0.00 C ATOM 108 SG CYS A 9 -4.972 -0.739 3.210 1.00 0.00 S ATOM 0 H CYS A 9 -5.213 -0.937 -1.085 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.177 -2.707 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.789 -0.305 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.502 0.024 0.992 1.00 0.00 H new ATOM 113 N THR A 10 -6.999 -3.158 0.006 1.00 0.00 N ATOM 114 CA THR A 10 -8.287 -3.803 0.185 1.00 0.00 C ATOM 115 C THR A 10 -8.154 -5.059 1.041 1.00 0.00 C ATOM 116 O THR A 10 -9.071 -5.426 1.773 1.00 0.00 O ATOM 117 CB THR A 10 -8.909 -4.158 -1.174 1.00 0.00 C ATOM 118 OG1 THR A 10 -7.870 -4.517 -2.094 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.705 -2.988 -1.730 1.00 0.00 C ATOM 0 H THR A 10 -6.679 -3.121 -0.962 1.00 0.00 H new ATOM 0 HA THR A 10 -8.943 -3.101 0.700 1.00 0.00 H new ATOM 0 HB THR A 10 -9.589 -4.999 -1.036 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.265 -4.745 -2.961 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.135 -3.265 -2.693 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.505 -2.730 -1.036 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.047 -2.129 -1.861 1.00 0.00 H new ATOM 127 N LEU A 11 -6.996 -5.707 0.941 1.00 0.00 N ATOM 128 CA LEU A 11 -6.714 -6.919 1.703 1.00 0.00 C ATOM 129 C LEU A 11 -6.356 -6.582 3.149 1.00 0.00 C ATOM 130 O LEU A 11 -6.209 -7.473 3.984 1.00 0.00 O ATOM 131 CB LEU A 11 -5.564 -7.714 1.064 1.00 0.00 C ATOM 132 CG LEU A 11 -5.857 -8.339 -0.306 1.00 0.00 C ATOM 133 CD1 LEU A 11 -5.823 -7.291 -1.410 1.00 0.00 C ATOM 134 CD2 LEU A 11 -4.861 -9.451 -0.601 1.00 0.00 C ATOM 0 H LEU A 11 -6.232 -5.409 0.334 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.617 -7.530 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.704 -7.052 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.274 -8.510 1.750 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.861 -8.761 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.034 -7.765 -2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.574 -6.527 -1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.836 -6.830 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.080 -9.886 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.850 -9.043 -0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.938 -10.222 0.166 1.00 0.00 H new ATOM 146 N GLY A 12 -6.209 -5.291 3.431 1.00 0.00 N ATOM 147 CA GLY A 12 -5.859 -4.851 4.770 1.00 0.00 C ATOM 148 C GLY A 12 -4.416 -5.164 5.108 1.00 0.00 C ATOM 149 O GLY A 12 -4.081 -5.429 6.263 1.00 0.00 O ATOM 0 H GLY A 12 -6.327 -4.538 2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.027 -3.777 4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.515 -5.335 5.494 1.00 0.00 H new ATOM 153 N THR A 13 -3.563 -5.131 4.092 1.00 0.00 N ATOM 154 CA THR A 13 -2.149 -5.410 4.259 1.00 0.00 C ATOM 155 C THR A 13 -1.416 -5.193 2.935 1.00 0.00 C ATOM 156 O THR A 13 -1.994 -5.376 1.861 1.00 0.00 O ATOM 157 CB THR A 13 -1.912 -6.854 4.773 1.00 0.00 C ATOM 158 OG1 THR A 13 -0.538 -7.036 5.137 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.302 -7.890 3.725 1.00 0.00 C ATOM 0 H THR A 13 -3.834 -4.911 3.134 1.00 0.00 H new ATOM 0 HA THR A 13 -1.755 -4.723 5.007 1.00 0.00 H new ATOM 0 HB THR A 13 -2.543 -6.997 5.650 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.404 -7.951 5.461 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.123 -8.891 4.118 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.358 -7.780 3.480 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.704 -7.741 2.826 1.00 0.00 H new ATOM 167 N CYS A 14 -0.155 -4.798 3.019 1.00 0.00 N ATOM 168 CA CYS A 14 0.659 -4.556 1.836 1.00 0.00 C ATOM 169 C CYS A 14 1.901 -5.429 1.876 1.00 0.00 C ATOM 170 O CYS A 14 2.524 -5.589 2.929 1.00 0.00 O ATOM 171 CB CYS A 14 1.064 -3.085 1.747 1.00 0.00 C ATOM 172 SG CYS A 14 -0.335 -1.914 1.795 1.00 0.00 S ATOM 0 H CYS A 14 0.331 -4.637 3.901 1.00 0.00 H new ATOM 0 HA CYS A 14 0.068 -4.806 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.741 -2.857 2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.621 -2.929 0.823 1.00 0.00 H new ATOM 177 N TYR A 15 2.258 -5.986 0.734 1.00 0.00 N ATOM 178 CA TYR A 15 3.422 -6.836 0.630 1.00 0.00 C ATOM 179 C TYR A 15 4.642 -5.985 0.321 1.00 0.00 C ATOM 180 O TYR A 15 5.765 -6.308 0.715 1.00 0.00 O ATOM 181 CB TYR A 15 3.220 -7.887 -0.463 1.00 0.00 C ATOM 182 CG TYR A 15 2.060 -8.831 -0.211 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.745 -8.380 -0.234 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.284 -10.179 0.041 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.311 -9.242 -0.009 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.232 -11.048 0.266 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.063 -10.573 0.239 1.00 0.00 C ATOM 188 OH TYR A 15 -1.113 -11.435 0.464 1.00 0.00 O ATOM 0 H TYR A 15 1.750 -5.861 -0.142 1.00 0.00 H new ATOM 0 HA TYR A 15 3.573 -7.353 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.061 -7.380 -1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.135 -8.472 -0.563 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.545 -7.337 -0.431 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.296 -10.554 0.061 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.326 -8.873 -0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.423 -12.093 0.462 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.767 -12.338 0.622 1.00 0.00 H new ATOM 198 N THR A 16 4.405 -4.896 -0.393 1.00 0.00 N ATOM 199 CA THR A 16 5.464 -3.979 -0.773 1.00 0.00 C ATOM 200 C THR A 16 5.995 -3.213 0.449 1.00 0.00 C ATOM 201 O THR A 16 5.379 -2.255 0.944 1.00 0.00 O ATOM 202 CB THR A 16 4.981 -3.012 -1.880 1.00 0.00 C ATOM 203 OG1 THR A 16 5.986 -2.032 -2.185 1.00 0.00 O ATOM 204 CG2 THR A 16 3.680 -2.325 -1.486 1.00 0.00 C ATOM 0 H THR A 16 3.479 -4.625 -0.723 1.00 0.00 H new ATOM 0 HA THR A 16 6.291 -4.563 -1.178 1.00 0.00 H new ATOM 0 HB THR A 16 4.796 -3.608 -2.774 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.627 -1.134 -2.025 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.367 -1.652 -2.285 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.907 -3.076 -1.321 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.833 -1.754 -0.570 1.00 0.00 H new ATOM 212 N ALA A 17 7.146 -3.665 0.938 1.00 0.00 N ATOM 213 CA ALA A 17 7.787 -3.069 2.101 1.00 0.00 C ATOM 214 C ALA A 17 7.989 -1.573 1.915 1.00 0.00 C ATOM 215 O ALA A 17 8.414 -1.115 0.852 1.00 0.00 O ATOM 216 CB ALA A 17 9.116 -3.754 2.377 1.00 0.00 C ATOM 0 H ALA A 17 7.658 -4.452 0.539 1.00 0.00 H new ATOM 0 HA ALA A 17 7.130 -3.212 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.586 -3.299 3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.946 -4.814 2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.770 -3.641 1.512 1.00 0.00 H new ATOM 222 N GLY A 18 7.672 -0.813 2.951 1.00 0.00 N ATOM 223 CA GLY A 18 7.816 0.620 2.886 1.00 0.00 C ATOM 224 C GLY A 18 6.512 1.318 2.565 1.00 0.00 C ATOM 225 O GLY A 18 6.350 2.505 2.853 1.00 0.00 O ATOM 0 H GLY A 18 7.316 -1.168 3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.196 0.988 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.557 0.874 2.128 1.00 0.00 H new ATOM 229 N CYS A 19 5.575 0.594 1.963 1.00 0.00 N ATOM 230 CA CYS A 19 4.291 1.180 1.614 1.00 0.00 C ATOM 231 C CYS A 19 3.291 1.037 2.751 1.00 0.00 C ATOM 232 O CYS A 19 3.165 -0.026 3.359 1.00 0.00 O ATOM 233 CB CYS A 19 3.737 0.548 0.339 1.00 0.00 C ATOM 234 SG CYS A 19 4.782 0.817 -1.129 1.00 0.00 S ATOM 0 H CYS A 19 5.680 -0.388 1.710 1.00 0.00 H new ATOM 0 HA CYS A 19 4.451 2.243 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.619 -0.524 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.744 0.953 0.146 1.00 0.00 H new ATOM 239 N SER A 20 2.576 2.116 3.022 1.00 0.00 N ATOM 240 CA SER A 20 1.572 2.141 4.063 1.00 0.00 C ATOM 241 C SER A 20 0.234 1.697 3.487 1.00 0.00 C ATOM 242 O SER A 20 -0.023 1.870 2.295 1.00 0.00 O ATOM 243 CB SER A 20 1.470 3.551 4.642 1.00 0.00 C ATOM 244 OG SER A 20 2.753 4.035 5.004 1.00 0.00 O ATOM 0 H SER A 20 2.679 3.000 2.523 1.00 0.00 H new ATOM 0 HA SER A 20 1.852 1.457 4.864 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.017 4.219 3.910 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.818 3.545 5.515 1.00 0.00 H new ATOM 0 HG SER A 20 2.670 4.940 5.371 1.00 0.00 H new ATOM 250 N CYS A 21 -0.606 1.110 4.320 1.00 0.00 N ATOM 251 CA CYS A 21 -1.898 0.627 3.869 1.00 0.00 C ATOM 252 C CYS A 21 -2.936 1.744 3.953 1.00 0.00 C ATOM 253 O CYS A 21 -3.673 1.858 4.933 1.00 0.00 O ATOM 254 CB CYS A 21 -2.327 -0.575 4.717 1.00 0.00 C ATOM 255 SG CYS A 21 -3.365 -1.797 3.847 1.00 0.00 S ATOM 0 H CYS A 21 -0.417 0.956 5.311 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.820 0.310 2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.433 -1.077 5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.872 -0.211 5.588 1.00 0.00 H new ATOM 260 N SER A 22 -2.989 2.567 2.913 1.00 0.00 N ATOM 261 CA SER A 22 -3.933 3.666 2.848 1.00 0.00 C ATOM 262 C SER A 22 -5.172 3.209 2.093 1.00 0.00 C ATOM 263 O SER A 22 -5.338 3.535 0.919 1.00 0.00 O ATOM 264 CB SER A 22 -3.291 4.867 2.149 1.00 0.00 C ATOM 265 OG SER A 22 -2.018 5.157 2.709 1.00 0.00 O ATOM 0 H SER A 22 -2.381 2.489 2.098 1.00 0.00 H new ATOM 0 HA SER A 22 -4.217 3.970 3.856 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.186 4.660 1.084 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.941 5.737 2.242 1.00 0.00 H new ATOM 0 HG SER A 22 -1.904 6.128 2.777 1.00 0.00 H new ATOM 271 N TRP A 23 -5.998 2.410 2.770 1.00 0.00 N ATOM 272 CA TRP A 23 -7.212 1.835 2.187 1.00 0.00 C ATOM 273 C TRP A 23 -7.891 2.787 1.202 1.00 0.00 C ATOM 274 O TRP A 23 -8.152 3.946 1.524 1.00 0.00 O ATOM 275 CB TRP A 23 -8.203 1.462 3.291 1.00 0.00 C ATOM 276 CG TRP A 23 -9.260 0.506 2.829 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.109 -0.832 2.617 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.619 0.815 2.497 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.294 -1.380 2.192 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.237 -0.389 2.109 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.375 1.991 2.497 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.574 -0.450 1.724 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.701 1.930 2.114 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.289 0.717 1.733 1.00 0.00 C ATOM 0 H TRP A 23 -5.844 2.142 3.742 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.908 0.944 1.638 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.659 1.019 4.125 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.679 2.368 3.666 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.191 -1.381 2.762 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.448 -2.364 1.974 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.930 2.930 2.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.030 -1.384 1.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.294 2.833 2.108 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.328 0.702 1.440 1.00 0.00 H new ATOM 295 N PRO A 24 -8.168 2.310 -0.023 1.00 0.00 N ATOM 296 CA PRO A 24 -7.882 0.948 -0.455 1.00 0.00 C ATOM 297 C PRO A 24 -6.603 0.805 -1.301 1.00 0.00 C ATOM 298 O PRO A 24 -6.571 0.005 -2.235 1.00 0.00 O ATOM 299 CB PRO A 24 -9.108 0.659 -1.317 1.00 0.00 C ATOM 300 CG PRO A 24 -9.467 1.980 -1.937 1.00 0.00 C ATOM 301 CD PRO A 24 -8.821 3.063 -1.097 1.00 0.00 C ATOM 0 HA PRO A 24 -7.708 0.277 0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.887 -0.088 -2.080 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.930 0.268 -0.717 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.113 2.030 -2.967 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.549 2.110 -1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.103 3.646 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.559 3.763 -0.706 1.00 0.00 H new ATOM 309 N VAL A 25 -5.551 1.559 -0.990 1.00 0.00 N ATOM 310 CA VAL A 25 -4.313 1.470 -1.769 1.00 0.00 C ATOM 311 C VAL A 25 -3.057 1.631 -0.896 1.00 0.00 C ATOM 312 O VAL A 25 -3.066 2.324 0.118 1.00 0.00 O ATOM 313 CB VAL A 25 -4.305 2.526 -2.904 1.00 0.00 C ATOM 314 CG1 VAL A 25 -4.261 3.940 -2.341 1.00 0.00 C ATOM 315 CG2 VAL A 25 -3.152 2.292 -3.870 1.00 0.00 C ATOM 0 H VAL A 25 -5.527 2.227 -0.220 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.286 0.470 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.235 2.414 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.256 4.658 -3.161 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.137 4.110 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.358 4.066 -1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.175 3.049 -4.654 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.207 2.356 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.248 1.303 -4.318 1.00 0.00 H new ATOM 325 N CYS A 26 -1.973 0.982 -1.295 1.00 0.00 N ATOM 326 CA CYS A 26 -0.727 1.068 -0.558 1.00 0.00 C ATOM 327 C CYS A 26 0.089 2.253 -1.070 1.00 0.00 C ATOM 328 O CYS A 26 0.321 2.382 -2.275 1.00 0.00 O ATOM 329 CB CYS A 26 0.053 -0.234 -0.708 1.00 0.00 C ATOM 330 SG CYS A 26 -0.867 -1.706 -0.154 1.00 0.00 S ATOM 0 H CYS A 26 -1.934 0.391 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.937 1.222 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.331 -0.362 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.980 -0.160 -0.139 1.00 0.00 H new ATOM 335 N THR A 27 0.492 3.132 -0.162 1.00 0.00 N ATOM 336 CA THR A 27 1.247 4.320 -0.533 1.00 0.00 C ATOM 337 C THR A 27 2.685 4.271 -0.022 1.00 0.00 C ATOM 338 O THR A 27 2.933 4.010 1.152 1.00 0.00 O ATOM 339 CB THR A 27 0.568 5.589 0.017 1.00 0.00 C ATOM 340 OG1 THR A 27 0.385 5.469 1.435 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.778 5.824 -0.651 1.00 0.00 C ATOM 0 H THR A 27 0.308 3.044 0.837 1.00 0.00 H new ATOM 0 HA THR A 27 1.267 4.348 -1.622 1.00 0.00 H new ATOM 0 HB THR A 27 1.214 6.440 -0.200 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.569 5.369 1.634 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.234 6.726 -0.243 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.635 5.943 -1.725 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.431 4.971 -0.464 1.00 0.00 H new ATOM 349 N ARG A 28 3.629 4.559 -0.898 1.00 0.00 N ATOM 350 CA ARG A 28 5.031 4.582 -0.525 1.00 0.00 C ATOM 351 C ARG A 28 5.393 5.980 -0.054 1.00 0.00 C ATOM 352 O ARG A 28 5.558 6.893 -0.866 1.00 0.00 O ATOM 353 CB ARG A 28 5.919 4.174 -1.705 1.00 0.00 C ATOM 354 CG ARG A 28 7.412 4.205 -1.398 1.00 0.00 C ATOM 355 CD ARG A 28 7.795 3.183 -0.336 1.00 0.00 C ATOM 356 NE ARG A 28 7.595 1.804 -0.788 1.00 0.00 N ATOM 357 CZ ARG A 28 8.368 1.177 -1.679 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.438 1.785 -2.184 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.077 -0.065 -2.054 1.00 0.00 N ATOM 0 H ARG A 28 3.449 4.781 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 28 5.197 3.866 0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.645 3.168 -2.022 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.717 4.839 -2.545 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.974 4.008 -2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.692 5.203 -1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.840 3.324 -0.061 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.202 3.357 0.562 1.00 0.00 H new ATOM 0 HE ARG A 28 6.810 1.286 -0.394 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.671 2.734 -1.891 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.025 1.302 -2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.264 -0.539 -1.661 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.667 -0.544 -2.734 1.00 0.00 H new ATOM 373 N ASN A 29 5.489 6.141 1.263 1.00 0.00 N ATOM 374 CA ASN A 29 5.819 7.430 1.872 1.00 0.00 C ATOM 375 C ASN A 29 4.900 8.535 1.354 1.00 0.00 C ATOM 376 O ASN A 29 5.312 9.683 1.208 1.00 0.00 O ATOM 377 CB ASN A 29 7.286 7.795 1.603 1.00 0.00 C ATOM 378 CG ASN A 29 8.273 6.913 2.355 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.791 6.169 3.342 1.00 0.00 O flip ATOM 380 ND2 ASN A 29 9.465 6.913 2.061 1.00 0.00 N flip ATOM 0 H ASN A 29 5.342 5.389 1.936 1.00 0.00 H new ATOM 0 HA ASN A 29 5.671 7.337 2.948 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.482 7.718 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.452 8.835 1.884 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.802 7.498 1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.119 6.328 2.582 1.00 0.00 H new