USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot -20:sc= -2.07! USER MOD Set 1.2: A 34 GLN : amide:sc= -3.26! C(o=-5.3!,f=-13!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.296 USER MOD Set 2.2: A 26 GLN : amide:sc= -9.76! C(o=-10!,f=-15!) USER MOD Set 3.1: A 4 HIS :FLIP no HE2:sc= -9.65! C(o=-11!,f=-9.4!) USER MOD Set 3.2: A 5 TYR OH : rot 115:sc= 0.249 USER MOD Set 4.1: A 2 GLN : amide:sc= -0.165 K(o=-0.17,f=-1.8!) USER MOD Set 4.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -111:sc= 0.84 (180deg=0.00634) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.258 USER MOD Single : A 3 SER OG : rot 78:sc= 0.109 USER MOD Single : A 7 GLN : amide:sc= 0.328 K(o=0.33,f=-1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 64:sc= 0.64 USER MOD Single : A 29 ASN :FLIP amide:sc= -2.61 F(o=-3.5!,f=-2.6) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0427 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.549 7.439 1.006 1.00 0.00 N ATOM 2 CA THR A 1 -8.261 5.987 1.198 1.00 0.00 C ATOM 3 C THR A 1 -7.612 5.422 -0.067 1.00 0.00 C ATOM 4 O THR A 1 -7.899 5.859 -1.163 1.00 0.00 O ATOM 5 CB THR A 1 -9.545 5.220 1.481 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.550 6.220 1.619 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.491 4.508 2.830 1.00 0.00 C ATOM 0 H1 THR A 1 -7.923 8.001 1.617 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.385 7.697 0.012 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.540 7.632 1.255 1.00 0.00 H new ATOM 0 HA THR A 1 -7.586 5.877 2.047 1.00 0.00 H new ATOM 0 HB THR A 1 -9.717 4.487 0.693 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.413 5.793 1.803 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.425 3.972 2.996 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.661 3.801 2.835 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.348 5.242 3.623 1.00 0.00 H new ATOM 17 N GLN A 2 -6.748 4.455 0.112 1.00 0.00 N ATOM 18 CA GLN A 2 -6.080 3.850 -1.074 1.00 0.00 C ATOM 19 C GLN A 2 -6.993 2.790 -1.696 1.00 0.00 C ATOM 20 O GLN A 2 -7.816 2.208 -1.020 1.00 0.00 O ATOM 21 CB GLN A 2 -4.764 3.202 -0.635 1.00 0.00 C ATOM 22 CG GLN A 2 -3.720 3.391 -1.736 1.00 0.00 C ATOM 23 CD GLN A 2 -3.191 4.826 -1.694 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.585 5.621 -0.864 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.298 5.197 -2.570 1.00 0.00 N ATOM 0 H GLN A 2 -6.481 4.064 1.016 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.878 4.625 -1.813 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.415 3.652 0.295 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.915 2.141 -0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.900 2.685 -1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.161 3.183 -2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.963 4.534 -3.269 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.935 6.150 -2.556 1.00 0.00 H new ATOM 34 N SER A 3 -6.826 2.564 -2.971 1.00 0.00 N ATOM 35 CA SER A 3 -7.686 1.561 -3.655 1.00 0.00 C ATOM 36 C SER A 3 -6.956 0.223 -3.816 1.00 0.00 C ATOM 37 O SER A 3 -5.875 0.030 -3.293 1.00 0.00 O ATOM 38 CB SER A 3 -8.049 2.104 -5.030 1.00 0.00 C ATOM 39 OG SER A 3 -7.146 3.182 -5.229 1.00 0.00 O ATOM 0 H SER A 3 -6.137 3.027 -3.563 1.00 0.00 H new ATOM 0 HA SER A 3 -8.579 1.388 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.936 1.342 -5.801 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.085 2.441 -5.064 1.00 0.00 H new ATOM 0 HG SER A 3 -6.267 2.830 -5.481 1.00 0.00 H new ATOM 45 N HIS A 4 -7.570 -0.671 -4.543 1.00 0.00 N ATOM 46 CA HIS A 4 -6.951 -2.007 -4.757 1.00 0.00 C ATOM 47 C HIS A 4 -5.673 -1.831 -5.615 1.00 0.00 C ATOM 48 O HIS A 4 -5.596 -0.928 -6.424 1.00 0.00 O ATOM 49 CB HIS A 4 -7.983 -2.886 -5.488 1.00 0.00 C ATOM 50 CG HIS A 4 -7.539 -4.358 -5.532 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.582 -5.035 -4.791 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.079 -5.238 -6.246 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.607 -6.350 -5.122 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.573 -6.385 -6.033 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.473 -0.533 -4.997 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.672 -2.477 -3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.947 -2.811 -4.986 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.123 -2.516 -6.504 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.958 -4.611 -4.105 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.873 -5.045 -6.952 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.999 -7.159 -4.743 1.00 0.00 H new ATOM 62 N TYR A 5 -4.704 -2.688 -5.417 1.00 0.00 N ATOM 63 CA TYR A 5 -3.422 -2.550 -6.191 1.00 0.00 C ATOM 64 C TYR A 5 -2.851 -1.137 -6.009 1.00 0.00 C ATOM 65 O TYR A 5 -2.124 -0.652 -6.855 1.00 0.00 O ATOM 66 CB TYR A 5 -3.658 -2.785 -7.687 1.00 0.00 C ATOM 67 CG TYR A 5 -4.431 -4.074 -7.912 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.782 -5.284 -7.861 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.785 -4.047 -8.179 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.472 -6.459 -8.066 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.478 -5.221 -8.386 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.829 -6.436 -8.333 1.00 0.00 C ATOM 73 OH TYR A 5 -6.520 -7.613 -8.536 1.00 0.00 O ATOM 0 H TYR A 5 -4.738 -3.470 -4.763 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.722 -3.295 -5.813 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.210 -1.945 -8.110 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.702 -2.833 -8.208 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.722 -5.314 -7.658 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.304 -3.101 -8.226 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.950 -7.403 -8.018 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.538 -5.188 -8.591 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.169 -7.740 -7.813 1.00 0.00 H new ATOM 83 N GLY A 6 -3.189 -0.512 -4.906 1.00 0.00 N ATOM 84 CA GLY A 6 -2.687 0.869 -4.656 1.00 0.00 C ATOM 85 C GLY A 6 -1.498 0.875 -3.680 1.00 0.00 C ATOM 86 O GLY A 6 -1.391 0.025 -2.818 1.00 0.00 O ATOM 0 H GLY A 6 -3.787 -0.898 -4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.385 1.323 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.493 1.481 -4.251 1.00 0.00 H new ATOM 90 N GLN A 7 -0.630 1.842 -3.841 1.00 0.00 N ATOM 91 CA GLN A 7 0.555 1.930 -2.935 1.00 0.00 C ATOM 92 C GLN A 7 0.149 2.489 -1.570 1.00 0.00 C ATOM 93 O GLN A 7 -0.173 3.653 -1.448 1.00 0.00 O ATOM 94 CB GLN A 7 1.588 2.865 -3.551 1.00 0.00 C ATOM 95 CG GLN A 7 2.762 2.978 -2.583 1.00 0.00 C ATOM 96 CD GLN A 7 3.989 3.502 -3.321 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.900 4.016 -4.419 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.153 3.388 -2.752 1.00 0.00 N ATOM 0 H GLN A 7 -0.690 2.569 -4.554 1.00 0.00 H new ATOM 0 HA GLN A 7 0.968 0.930 -2.806 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.924 2.480 -4.514 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.151 3.846 -3.736 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.506 3.648 -1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.978 2.004 -2.144 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.230 2.957 -1.831 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.989 3.730 -3.227 1.00 0.00 H new ATOM 107 N CYS A 8 0.169 1.647 -0.570 1.00 0.00 N ATOM 108 CA CYS A 8 -0.196 2.113 0.780 1.00 0.00 C ATOM 109 C CYS A 8 1.045 2.467 1.579 1.00 0.00 C ATOM 110 O CYS A 8 0.986 3.271 2.489 1.00 0.00 O ATOM 111 CB CYS A 8 -0.932 0.994 1.499 1.00 0.00 C ATOM 112 SG CYS A 8 -0.444 -0.711 1.126 1.00 0.00 S ATOM 0 H CYS A 8 0.423 0.662 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.825 2.999 0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.814 1.150 2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.994 1.095 1.277 1.00 0.00 H new ATOM 117 N GLY A 9 2.151 1.867 1.232 1.00 0.00 N ATOM 118 CA GLY A 9 3.382 2.169 1.996 1.00 0.00 C ATOM 119 C GLY A 9 4.643 1.960 1.161 1.00 0.00 C ATOM 120 O GLY A 9 4.619 2.053 -0.053 1.00 0.00 O ATOM 0 H GLY A 9 2.251 1.197 0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.347 3.201 2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.424 1.533 2.880 1.00 0.00 H new ATOM 124 N GLY A 10 5.717 1.670 1.841 1.00 0.00 N ATOM 125 CA GLY A 10 7.000 1.470 1.143 1.00 0.00 C ATOM 126 C GLY A 10 7.895 2.694 1.340 1.00 0.00 C ATOM 127 O GLY A 10 7.458 3.816 1.172 1.00 0.00 O ATOM 0 H GLY A 10 5.753 1.564 2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.498 0.579 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.824 1.304 0.080 1.00 0.00 H new ATOM 131 N ILE A 11 9.125 2.460 1.691 1.00 0.00 N ATOM 132 CA ILE A 11 10.036 3.607 1.911 1.00 0.00 C ATOM 133 C ILE A 11 9.928 4.585 0.740 1.00 0.00 C ATOM 134 O ILE A 11 9.656 4.195 -0.378 1.00 0.00 O ATOM 135 CB ILE A 11 11.470 3.087 2.036 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.495 1.937 3.050 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.388 4.215 2.530 1.00 0.00 C ATOM 138 CD1 ILE A 11 12.936 1.482 3.246 1.00 0.00 C ATOM 0 H ILE A 11 9.533 1.536 1.833 1.00 0.00 H new ATOM 0 HA ILE A 11 9.760 4.129 2.827 1.00 0.00 H new ATOM 0 HB ILE A 11 11.818 2.737 1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.070 2.263 4.000 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.883 1.108 2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.408 3.842 2.618 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.364 5.041 1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.044 4.564 3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.965 0.664 3.966 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.343 1.142 2.294 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.533 2.314 3.619 1.00 0.00 H new ATOM 150 N GLY A 12 10.146 5.831 1.024 1.00 0.00 N ATOM 151 CA GLY A 12 10.042 6.855 -0.046 1.00 0.00 C ATOM 152 C GLY A 12 8.573 7.255 -0.289 1.00 0.00 C ATOM 153 O GLY A 12 8.284 8.087 -1.127 1.00 0.00 O ATOM 0 H GLY A 12 10.391 6.187 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.621 7.736 0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.474 6.467 -0.968 1.00 0.00 H new ATOM 157 N TYR A 13 7.683 6.648 0.450 1.00 0.00 N ATOM 158 CA TYR A 13 6.235 6.973 0.283 1.00 0.00 C ATOM 159 C TYR A 13 5.792 8.008 1.326 1.00 0.00 C ATOM 160 O TYR A 13 6.184 7.937 2.475 1.00 0.00 O ATOM 161 CB TYR A 13 5.427 5.686 0.469 1.00 0.00 C ATOM 162 CG TYR A 13 3.966 5.928 0.078 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.631 6.239 -1.225 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.963 5.845 1.025 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.314 6.452 -1.576 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.651 6.058 0.670 1.00 0.00 C ATOM 167 CZ TYR A 13 1.315 6.366 -0.631 1.00 0.00 C ATOM 168 OH TYR A 13 -0.003 6.575 -0.979 1.00 0.00 O ATOM 0 H TYR A 13 7.893 5.945 1.158 1.00 0.00 H new ATOM 0 HA TYR A 13 6.068 7.391 -0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.849 4.889 -0.143 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.485 5.356 1.506 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.405 6.316 -1.974 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.211 5.612 2.050 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.064 6.688 -2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.876 5.983 1.419 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.571 6.473 -0.187 1.00 0.00 H new ATOM 178 N SER A 14 4.981 8.949 0.898 1.00 0.00 N ATOM 179 CA SER A 14 4.497 10.004 1.845 1.00 0.00 C ATOM 180 C SER A 14 2.975 10.163 1.743 1.00 0.00 C ATOM 181 O SER A 14 2.451 11.241 1.947 1.00 0.00 O ATOM 182 CB SER A 14 5.164 11.336 1.487 1.00 0.00 C ATOM 183 OG SER A 14 4.536 11.723 0.273 1.00 0.00 O ATOM 0 H SER A 14 4.636 9.031 -0.058 1.00 0.00 H new ATOM 0 HA SER A 14 4.752 9.710 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.013 12.080 2.269 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.240 11.221 1.360 1.00 0.00 H new ATOM 0 HG SER A 14 4.908 12.578 -0.030 1.00 0.00 H new ATOM 189 N GLY A 15 2.304 9.077 1.432 1.00 0.00 N ATOM 190 CA GLY A 15 0.819 9.123 1.308 1.00 0.00 C ATOM 191 C GLY A 15 0.150 8.292 2.419 1.00 0.00 C ATOM 192 O GLY A 15 0.817 7.647 3.203 1.00 0.00 O ATOM 0 H GLY A 15 2.725 8.164 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.477 10.156 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.519 8.741 0.332 1.00 0.00 H new ATOM 196 N PRO A 16 -1.169 8.331 2.458 1.00 0.00 N ATOM 197 CA PRO A 16 -1.927 7.578 3.457 1.00 0.00 C ATOM 198 C PRO A 16 -1.652 6.085 3.316 1.00 0.00 C ATOM 199 O PRO A 16 -1.223 5.634 2.278 1.00 0.00 O ATOM 200 CB PRO A 16 -3.402 7.872 3.159 1.00 0.00 C ATOM 201 CG PRO A 16 -3.442 8.803 1.917 1.00 0.00 C ATOM 202 CD PRO A 16 -1.984 9.110 1.519 1.00 0.00 C ATOM 0 HA PRO A 16 -1.651 7.863 4.472 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.947 6.948 2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.879 8.350 4.014 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.971 8.322 1.094 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.979 9.724 2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.786 8.819 0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.768 10.176 1.597 1.00 0.00 H new ATOM 210 N THR A 17 -1.935 5.351 4.353 1.00 0.00 N ATOM 211 CA THR A 17 -1.663 3.878 4.312 1.00 0.00 C ATOM 212 C THR A 17 -2.920 3.065 4.623 1.00 0.00 C ATOM 213 O THR A 17 -2.833 1.921 5.023 1.00 0.00 O ATOM 214 CB THR A 17 -0.580 3.556 5.346 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.155 3.917 6.598 1.00 0.00 O ATOM 216 CG2 THR A 17 0.638 4.467 5.180 1.00 0.00 C ATOM 0 H THR A 17 -2.339 5.697 5.223 1.00 0.00 H new ATOM 0 HA THR A 17 -1.334 3.611 3.308 1.00 0.00 H new ATOM 0 HB THR A 17 -0.271 2.515 5.252 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.514 3.736 7.317 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.388 4.212 5.929 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.060 4.333 4.184 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.335 5.506 5.308 1.00 0.00 H new ATOM 224 N VAL A 18 -4.062 3.664 4.432 1.00 0.00 N ATOM 225 CA VAL A 18 -5.327 2.920 4.698 1.00 0.00 C ATOM 226 C VAL A 18 -5.845 2.301 3.398 1.00 0.00 C ATOM 227 O VAL A 18 -6.320 2.999 2.523 1.00 0.00 O ATOM 228 CB VAL A 18 -6.376 3.883 5.257 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.604 3.080 5.695 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.795 4.616 6.467 1.00 0.00 C ATOM 0 H VAL A 18 -4.176 4.624 4.107 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.134 2.129 5.422 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.659 4.607 4.493 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.358 3.758 6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.014 2.546 4.838 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.315 2.364 6.464 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.540 5.303 6.868 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.520 3.892 7.233 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.911 5.176 6.163 1.00 0.00 H new ATOM 240 N CYS A 19 -5.747 1.004 3.298 1.00 0.00 N ATOM 241 CA CYS A 19 -6.221 0.330 2.055 1.00 0.00 C ATOM 242 C CYS A 19 -7.746 0.264 2.033 1.00 0.00 C ATOM 243 O CYS A 19 -8.379 0.149 3.065 1.00 0.00 O ATOM 244 CB CYS A 19 -5.659 -1.079 2.000 1.00 0.00 C ATOM 245 SG CYS A 19 -3.871 -1.274 1.769 1.00 0.00 S ATOM 0 H CYS A 19 -5.364 0.387 4.014 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.879 0.902 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.933 -1.584 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.160 -1.607 1.189 1.00 0.00 H new ATOM 250 N ALA A 20 -8.308 0.341 0.856 1.00 0.00 N ATOM 251 CA ALA A 20 -9.792 0.276 0.752 1.00 0.00 C ATOM 252 C ALA A 20 -10.322 -0.857 1.632 1.00 0.00 C ATOM 253 O ALA A 20 -9.632 -1.823 1.885 1.00 0.00 O ATOM 254 CB ALA A 20 -10.178 0.021 -0.708 1.00 0.00 C ATOM 0 H ALA A 20 -7.809 0.445 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.226 1.218 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.263 -0.028 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.801 0.832 -1.331 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.745 -0.923 -1.039 1.00 0.00 H new ATOM 260 N SER A 21 -11.535 -0.719 2.087 1.00 0.00 N ATOM 261 CA SER A 21 -12.107 -1.783 2.958 1.00 0.00 C ATOM 262 C SER A 21 -12.070 -3.141 2.257 1.00 0.00 C ATOM 263 O SER A 21 -12.334 -3.245 1.076 1.00 0.00 O ATOM 264 CB SER A 21 -13.553 -1.436 3.290 1.00 0.00 C ATOM 265 OG SER A 21 -13.450 -0.388 4.243 1.00 0.00 O ATOM 0 H SER A 21 -12.149 0.073 1.897 1.00 0.00 H new ATOM 0 HA SER A 21 -11.511 -1.842 3.868 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.099 -1.115 2.403 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.085 -2.295 3.699 1.00 0.00 H new ATOM 0 HG SER A 21 -14.348 -0.101 4.512 1.00 0.00 H new ATOM 271 N GLY A 22 -11.741 -4.153 3.007 1.00 0.00 N ATOM 272 CA GLY A 22 -11.688 -5.517 2.422 1.00 0.00 C ATOM 273 C GLY A 22 -10.269 -5.875 1.954 1.00 0.00 C ATOM 274 O GLY A 22 -9.925 -7.037 1.851 1.00 0.00 O ATOM 0 H GLY A 22 -11.507 -4.094 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.022 -6.244 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.377 -5.580 1.579 1.00 0.00 H new ATOM 278 N THR A 23 -9.480 -4.868 1.689 1.00 0.00 N ATOM 279 CA THR A 23 -8.081 -5.126 1.217 1.00 0.00 C ATOM 280 C THR A 23 -7.068 -4.853 2.335 1.00 0.00 C ATOM 281 O THR A 23 -7.371 -4.179 3.299 1.00 0.00 O ATOM 282 CB THR A 23 -7.783 -4.206 0.030 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.712 -3.136 0.154 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.120 -4.879 -1.295 1.00 0.00 C ATOM 0 H THR A 23 -9.737 -3.885 1.777 1.00 0.00 H new ATOM 0 HA THR A 23 -7.995 -6.172 0.921 1.00 0.00 H new ATOM 0 HB THR A 23 -6.731 -3.920 0.037 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.532 -2.641 0.981 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.896 -4.198 -2.116 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.526 -5.786 -1.404 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.179 -5.135 -1.314 1.00 0.00 H new ATOM 292 N THR A 24 -5.882 -5.390 2.172 1.00 0.00 N ATOM 293 CA THR A 24 -4.817 -5.184 3.204 1.00 0.00 C ATOM 294 C THR A 24 -3.524 -4.697 2.543 1.00 0.00 C ATOM 295 O THR A 24 -3.353 -4.829 1.350 1.00 0.00 O ATOM 296 CB THR A 24 -4.548 -6.511 3.916 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.026 -7.509 3.019 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.401 -6.653 5.173 1.00 0.00 C ATOM 0 H THR A 24 -5.606 -5.960 1.372 1.00 0.00 H new ATOM 0 HA THR A 24 -5.154 -4.434 3.919 1.00 0.00 H new ATOM 0 HB THR A 24 -3.494 -6.584 4.183 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.884 -8.396 3.411 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.184 -7.607 5.654 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.173 -5.839 5.862 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.456 -6.614 4.903 1.00 0.00 H new ATOM 306 N CYS A 25 -2.636 -4.152 3.336 1.00 0.00 N ATOM 307 CA CYS A 25 -1.355 -3.640 2.759 1.00 0.00 C ATOM 308 C CYS A 25 -0.276 -4.725 2.768 1.00 0.00 C ATOM 309 O CYS A 25 0.129 -5.193 3.814 1.00 0.00 O ATOM 310 CB CYS A 25 -0.880 -2.442 3.582 1.00 0.00 C ATOM 311 SG CYS A 25 0.392 -1.380 2.846 1.00 0.00 S ATOM 0 H CYS A 25 -2.739 -4.040 4.345 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.532 -3.342 1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.748 -1.822 3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.499 -2.815 4.533 1.00 0.00 H new ATOM 316 N GLN A 26 0.163 -5.098 1.592 1.00 0.00 N ATOM 317 CA GLN A 26 1.223 -6.145 1.490 1.00 0.00 C ATOM 318 C GLN A 26 2.554 -5.519 1.079 1.00 0.00 C ATOM 319 O GLN A 26 2.726 -5.104 -0.058 1.00 0.00 O ATOM 320 CB GLN A 26 0.815 -7.171 0.427 1.00 0.00 C ATOM 321 CG GLN A 26 -0.438 -7.912 0.891 1.00 0.00 C ATOM 322 CD GLN A 26 -1.631 -6.962 0.837 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.606 -5.957 0.156 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.695 -7.240 1.540 1.00 0.00 N ATOM 0 H GLN A 26 -0.166 -4.724 0.702 1.00 0.00 H new ATOM 0 HA GLN A 26 1.337 -6.625 2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.624 -6.671 -0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.627 -7.878 0.258 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.619 -8.779 0.255 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.300 -8.284 1.906 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.721 -8.083 2.114 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.500 -6.614 1.516 1.00 0.00 H new ATOM 333 N VAL A 27 3.470 -5.448 2.010 1.00 0.00 N ATOM 334 CA VAL A 27 4.792 -4.873 1.666 1.00 0.00 C ATOM 335 C VAL A 27 5.354 -5.626 0.472 1.00 0.00 C ATOM 336 O VAL A 27 5.555 -6.823 0.532 1.00 0.00 O ATOM 337 CB VAL A 27 5.745 -5.025 2.850 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.104 -4.422 2.480 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.173 -4.280 4.055 1.00 0.00 C ATOM 0 H VAL A 27 3.358 -5.759 2.975 1.00 0.00 H new ATOM 0 HA VAL A 27 4.682 -3.815 1.428 1.00 0.00 H new ATOM 0 HB VAL A 27 5.865 -6.080 3.095 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.790 -4.527 3.321 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.510 -4.944 1.613 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.981 -3.365 2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.850 -4.386 4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.060 -3.224 3.810 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.200 -4.698 4.313 1.00 0.00 H new ATOM 349 N LEU A 28 5.597 -4.924 -0.585 1.00 0.00 N ATOM 350 CA LEU A 28 6.114 -5.607 -1.782 1.00 0.00 C ATOM 351 C LEU A 28 7.628 -5.794 -1.583 1.00 0.00 C ATOM 352 O LEU A 28 8.127 -6.900 -1.540 1.00 0.00 O ATOM 353 CB LEU A 28 5.848 -4.694 -3.002 1.00 0.00 C ATOM 354 CG LEU A 28 5.681 -5.499 -4.337 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.502 -6.732 -4.347 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.220 -5.873 -4.508 1.00 0.00 C ATOM 0 H LEU A 28 5.461 -3.917 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 28 5.636 -6.574 -1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.947 -4.107 -2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.672 -3.989 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 28 6.019 -4.866 -5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.356 -7.259 -5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.554 -6.469 -4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.201 -7.376 -3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.094 -6.433 -5.434 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.901 -6.487 -3.666 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.615 -4.967 -4.547 1.00 0.00 H new ATOM 368 N ASN A 29 8.313 -4.684 -1.471 1.00 0.00 N ATOM 369 CA ASN A 29 9.789 -4.715 -1.252 1.00 0.00 C ATOM 370 C ASN A 29 10.131 -3.579 -0.247 1.00 0.00 C ATOM 371 O ASN A 29 9.250 -2.826 0.121 1.00 0.00 O ATOM 372 CB ASN A 29 10.495 -4.497 -2.602 1.00 0.00 C ATOM 373 CG ASN A 29 9.718 -5.221 -3.707 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.800 -4.573 -4.374 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.943 -6.388 -3.974 1.00 0.00 N flip ATOM 0 H ASN A 29 7.908 -3.749 -1.523 1.00 0.00 H new ATOM 0 HA ASN A 29 10.121 -5.671 -0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.557 -3.432 -2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.517 -4.873 -2.555 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.658 -6.901 -3.458 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.416 -6.853 -4.714 1.00 0.00 H new ATOM 382 N PRO A 30 11.384 -3.455 0.189 1.00 0.00 N ATOM 383 CA PRO A 30 11.731 -2.412 1.167 1.00 0.00 C ATOM 384 C PRO A 30 11.642 -1.010 0.556 1.00 0.00 C ATOM 385 O PRO A 30 12.272 -0.085 1.029 1.00 0.00 O ATOM 386 CB PRO A 30 13.185 -2.719 1.572 1.00 0.00 C ATOM 387 CG PRO A 30 13.586 -4.046 0.856 1.00 0.00 C ATOM 388 CD PRO A 30 12.512 -4.311 -0.216 1.00 0.00 C ATOM 0 HA PRO A 30 11.044 -2.419 2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.848 -1.906 1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.271 -2.823 2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.573 -3.958 0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.635 -4.870 1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.871 -4.053 -1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.226 -5.362 -0.242 1.00 0.00 H new ATOM 396 N TYR A 31 10.864 -0.883 -0.482 1.00 0.00 N ATOM 397 CA TYR A 31 10.703 0.441 -1.119 1.00 0.00 C ATOM 398 C TYR A 31 9.360 0.507 -1.860 1.00 0.00 C ATOM 399 O TYR A 31 9.184 1.309 -2.758 1.00 0.00 O ATOM 400 CB TYR A 31 11.831 0.628 -2.124 1.00 0.00 C ATOM 401 CG TYR A 31 13.164 0.769 -1.383 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.567 1.993 -0.885 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.979 -0.329 -1.198 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.771 2.117 -0.220 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.184 -0.204 -0.533 1.00 0.00 C ATOM 406 CZ TYR A 31 15.587 1.020 -0.037 1.00 0.00 C ATOM 407 OH TYR A 31 16.790 1.145 0.628 1.00 0.00 O ATOM 0 H TYR A 31 10.335 -1.642 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 31 10.730 1.221 -0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.870 -0.223 -2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.646 1.514 -2.732 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.936 2.859 -1.017 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.673 -1.293 -1.576 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.076 3.081 0.160 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.815 -1.070 -0.400 1.00 0.00 H new ATOM 0 HH TYR A 31 17.235 0.273 0.667 1.00 0.00 H new ATOM 417 N TYR A 32 8.437 -0.344 -1.472 1.00 0.00 N ATOM 418 CA TYR A 32 7.113 -0.343 -2.161 1.00 0.00 C ATOM 419 C TYR A 32 6.128 -1.292 -1.466 1.00 0.00 C ATOM 420 O TYR A 32 6.457 -2.430 -1.190 1.00 0.00 O ATOM 421 CB TYR A 32 7.328 -0.827 -3.606 1.00 0.00 C ATOM 422 CG TYR A 32 5.979 -1.055 -4.307 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.975 -0.088 -4.276 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.743 -2.242 -4.987 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.774 -0.315 -4.912 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.534 -2.461 -5.621 1.00 0.00 C ATOM 427 CZ TYR A 32 3.548 -1.498 -5.590 1.00 0.00 C ATOM 428 OH TYR A 32 2.366 -1.709 -6.241 1.00 0.00 O ATOM 0 H TYR A 32 8.543 -1.026 -0.721 1.00 0.00 H new ATOM 0 HA TYR A 32 6.698 0.664 -2.135 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.911 -0.091 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.904 -1.753 -3.603 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.139 0.842 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.511 -3.001 -5.021 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.001 0.439 -4.880 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.361 -3.391 -6.143 1.00 0.00 H new ATOM 0 HH TYR A 32 1.683 -1.103 -5.884 1.00 0.00 H new ATOM 438 N SER A 33 4.939 -0.804 -1.187 1.00 0.00 N ATOM 439 CA SER A 33 3.917 -1.681 -0.541 1.00 0.00 C ATOM 440 C SER A 33 2.574 -1.531 -1.234 1.00 0.00 C ATOM 441 O SER A 33 1.975 -0.465 -1.204 1.00 0.00 O ATOM 442 CB SER A 33 3.752 -1.290 0.903 1.00 0.00 C ATOM 443 OG SER A 33 5.068 -1.339 1.441 1.00 0.00 O ATOM 0 H SER A 33 4.639 0.152 -1.377 1.00 0.00 H new ATOM 0 HA SER A 33 4.255 -2.714 -0.618 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.322 -0.293 0.997 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.084 -1.975 1.425 1.00 0.00 H new ATOM 0 HG SER A 33 5.043 -1.092 2.389 1.00 0.00 H new ATOM 449 N GLN A 34 2.114 -2.607 -1.828 1.00 0.00 N ATOM 450 CA GLN A 34 0.790 -2.532 -2.556 1.00 0.00 C ATOM 451 C GLN A 34 -0.388 -3.080 -1.710 1.00 0.00 C ATOM 452 O GLN A 34 -0.198 -3.893 -0.831 1.00 0.00 O ATOM 453 CB GLN A 34 0.908 -3.359 -3.839 1.00 0.00 C ATOM 454 CG GLN A 34 -0.380 -3.209 -4.671 1.00 0.00 C ATOM 455 CD GLN A 34 -0.043 -2.822 -6.114 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.070 -1.658 -6.443 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.080 -3.757 -7.009 1.00 0.00 N ATOM 0 H GLN A 34 2.578 -3.515 -1.846 1.00 0.00 H new ATOM 0 HA GLN A 34 0.576 -1.484 -2.766 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.769 -3.027 -4.420 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.074 -4.408 -3.594 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.938 -4.145 -4.660 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.022 -2.450 -4.225 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.014 -4.736 -6.740 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.270 -3.511 -7.980 1.00 0.00 H new ATOM 466 N CYS A 35 -1.591 -2.596 -2.006 1.00 0.00 N ATOM 467 CA CYS A 35 -2.804 -3.076 -1.270 1.00 0.00 C ATOM 468 C CYS A 35 -3.432 -4.245 -2.025 1.00 0.00 C ATOM 469 O CYS A 35 -3.820 -4.100 -3.165 1.00 0.00 O ATOM 470 CB CYS A 35 -3.841 -1.946 -1.192 1.00 0.00 C ATOM 471 SG CYS A 35 -3.508 -0.556 -0.086 1.00 0.00 S ATOM 0 H CYS A 35 -1.772 -1.894 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.508 -3.387 -0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.975 -1.547 -2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.792 -2.387 -0.895 1.00 0.00 H new ATOM 476 N LEU A 36 -3.522 -5.375 -1.378 1.00 0.00 N ATOM 477 CA LEU A 36 -4.114 -6.568 -2.057 1.00 0.00 C ATOM 478 C LEU A 36 -5.003 -7.344 -1.082 1.00 0.00 C ATOM 479 O LEU A 36 -4.690 -7.291 0.095 1.00 0.00 O ATOM 480 CB LEU A 36 -2.980 -7.485 -2.541 1.00 0.00 C ATOM 481 CG LEU A 36 -2.144 -6.767 -3.621 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.900 -7.601 -3.926 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.970 -6.601 -4.907 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.947 -7.945 -1.571 1.00 0.00 O ATOM 0 H LEU A 36 -3.215 -5.526 -0.417 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.716 -6.235 -2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.343 -7.763 -1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.395 -8.408 -2.945 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.855 -5.782 -3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.304 -7.100 -4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.307 -7.715 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.201 -8.584 -4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.370 -6.093 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.266 -7.582 -5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.861 -6.010 -4.694 1.00 0.00 H new TER 496 LEU A 36