USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 215 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 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 1 CYS N :NH3+ -171:sc= 0.0111 (180deg=-0.00606) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 41:sc= 0.0706 USER MOD Single : A 7 MET CE :methyl -133:sc= -1.92! (180deg=-4.93!) USER MOD Single : A 9 SER OG : rot -56:sc= 0.384 USER MOD Single : A 13 THR OG1 : rot -48:sc= 0.904 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0101) USER MOD Single : A 22 ASN : amide:sc= -0.786 X(o=-0.79,f=-0.4) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= -2.03! (180deg=-2.23!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.597 2.558 -4.281 1.00 0.00 N ATOM 2 CA CYS A 1 4.144 1.208 -4.270 1.00 0.00 C ATOM 3 C CYS A 1 3.520 0.363 -5.368 1.00 0.00 C ATOM 4 O CYS A 1 3.771 -0.839 -5.449 1.00 0.00 O ATOM 5 CB CYS A 1 3.894 0.556 -2.911 1.00 0.00 C ATOM 6 SG CYS A 1 4.896 1.252 -1.562 1.00 0.00 S ATOM 0 H3 CYS A 1 4.141 3.158 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 1 5.217 1.271 -4.450 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.839 0.661 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.099 -0.512 -2.988 1.00 0.00 H new ATOM 11 N GLY A 2 2.695 0.995 -6.202 1.00 0.00 N ATOM 12 CA GLY A 2 2.032 0.272 -7.276 1.00 0.00 C ATOM 13 C GLY A 2 1.169 -0.845 -6.728 1.00 0.00 C ATOM 14 O GLY A 2 1.104 -1.937 -7.286 1.00 0.00 O ATOM 0 H GLY A 2 2.475 1.990 -6.154 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.417 0.960 -7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.778 -0.140 -7.956 1.00 0.00 H new ATOM 18 N GLU A 3 0.527 -0.550 -5.611 1.00 0.00 N ATOM 19 CA GLU A 3 -0.329 -1.492 -4.913 1.00 0.00 C ATOM 20 C GLU A 3 -1.522 -0.733 -4.349 1.00 0.00 C ATOM 21 O GLU A 3 -1.412 0.462 -4.050 1.00 0.00 O ATOM 22 CB GLU A 3 0.480 -2.169 -3.796 1.00 0.00 C ATOM 23 CG GLU A 3 -0.343 -2.927 -2.766 1.00 0.00 C ATOM 24 CD GLU A 3 -0.980 -4.188 -3.303 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.798 -4.086 -4.238 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.667 -5.273 -2.769 1.00 0.00 O ATOM 0 H GLU A 3 0.587 0.362 -5.158 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.693 -2.266 -5.588 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.189 -2.861 -4.251 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.065 -1.407 -3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.297 -3.185 -1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.125 -2.270 -2.384 1.00 0.00 H new ATOM 33 N SER A 4 -2.653 -1.398 -4.218 1.00 0.00 N ATOM 34 CA SER A 4 -3.839 -0.744 -3.706 1.00 0.00 C ATOM 35 C SER A 4 -4.578 -1.608 -2.695 1.00 0.00 C ATOM 36 O SER A 4 -4.911 -2.761 -2.961 1.00 0.00 O ATOM 37 CB SER A 4 -4.770 -0.369 -4.861 1.00 0.00 C ATOM 38 OG SER A 4 -5.051 -1.492 -5.680 1.00 0.00 O ATOM 0 H SER A 4 -2.775 -2.382 -4.457 1.00 0.00 H new ATOM 0 HA SER A 4 -3.518 0.160 -3.188 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.701 0.037 -4.464 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.311 0.416 -5.461 1.00 0.00 H new ATOM 0 HG SER A 4 -5.186 -2.282 -5.116 1.00 0.00 H new ATOM 44 N CYS A 5 -4.876 -1.013 -1.556 1.00 0.00 N ATOM 45 CA CYS A 5 -5.622 -1.672 -0.500 1.00 0.00 C ATOM 46 C CYS A 5 -7.095 -1.324 -0.673 1.00 0.00 C ATOM 47 O CYS A 5 -7.811 -1.011 0.277 1.00 0.00 O ATOM 48 CB CYS A 5 -5.100 -1.228 0.869 1.00 0.00 C ATOM 49 SG CYS A 5 -4.800 0.566 1.003 1.00 0.00 S ATOM 0 H CYS A 5 -4.606 -0.054 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.498 -2.753 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.818 -1.524 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.172 -1.758 1.082 1.00 0.00 H new ATOM 54 N ALA A 6 -7.508 -1.345 -1.932 1.00 0.00 N ATOM 55 CA ALA A 6 -8.864 -1.008 -2.334 1.00 0.00 C ATOM 56 C ALA A 6 -9.917 -1.860 -1.647 1.00 0.00 C ATOM 57 O ALA A 6 -10.958 -1.346 -1.235 1.00 0.00 O ATOM 58 CB ALA A 6 -9.000 -1.123 -3.846 1.00 0.00 C ATOM 0 H ALA A 6 -6.902 -1.600 -2.712 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.042 0.021 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.018 -0.869 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.302 -0.438 -4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.777 -2.144 -4.155 1.00 0.00 H new ATOM 64 N MET A 7 -9.648 -3.145 -1.544 1.00 0.00 N ATOM 65 CA MET A 7 -10.584 -4.076 -0.922 1.00 0.00 C ATOM 66 C MET A 7 -10.331 -4.179 0.571 1.00 0.00 C ATOM 67 O MET A 7 -11.189 -3.855 1.388 1.00 0.00 O ATOM 68 CB MET A 7 -10.449 -5.460 -1.559 1.00 0.00 C ATOM 69 CG MET A 7 -11.548 -6.445 -1.171 1.00 0.00 C ATOM 70 SD MET A 7 -13.147 -6.077 -1.933 1.00 0.00 S ATOM 71 CE MET A 7 -13.762 -4.759 -0.886 1.00 0.00 C ATOM 0 H MET A 7 -8.787 -3.576 -1.882 1.00 0.00 H new ATOM 0 HA MET A 7 -11.594 -3.699 -1.081 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.445 -5.348 -2.643 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.484 -5.883 -1.279 1.00 0.00 H new ATOM 0 HG2 MET A 7 -11.241 -7.451 -1.457 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.662 -6.442 -0.087 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.798 -4.962 -0.616 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.156 -4.700 0.018 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.706 -3.812 -1.423 1.00 0.00 H new ATOM 81 N ILE A 8 -9.142 -4.632 0.910 1.00 0.00 N ATOM 82 CA ILE A 8 -8.749 -4.786 2.302 1.00 0.00 C ATOM 83 C ILE A 8 -7.539 -3.922 2.611 1.00 0.00 C ATOM 84 O ILE A 8 -6.713 -3.672 1.735 1.00 0.00 O ATOM 85 CB ILE A 8 -8.429 -6.256 2.655 1.00 0.00 C ATOM 86 CG1 ILE A 8 -7.367 -6.822 1.703 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.698 -7.100 2.614 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.954 -8.243 2.023 1.00 0.00 C ATOM 0 H ILE A 8 -8.424 -4.903 0.238 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.597 -4.467 2.909 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.027 -6.289 3.668 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.750 -6.786 0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.486 -6.182 1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.456 -8.133 2.865 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.417 -6.710 3.334 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -10.129 -7.061 1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.201 -8.573 1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.539 -8.283 3.030 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.824 -8.897 1.962 1.00 0.00 H new ATOM 100 N SER A 9 -7.444 -3.469 3.853 1.00 0.00 N ATOM 101 CA SER A 9 -6.338 -2.628 4.298 1.00 0.00 C ATOM 102 C SER A 9 -5.080 -3.467 4.522 1.00 0.00 C ATOM 103 O SER A 9 -4.480 -3.445 5.596 1.00 0.00 O ATOM 104 CB SER A 9 -6.731 -1.885 5.579 1.00 0.00 C ATOM 105 OG SER A 9 -5.701 -1.015 6.012 1.00 0.00 O ATOM 0 H SER A 9 -8.129 -3.673 4.581 1.00 0.00 H new ATOM 0 HA SER A 9 -6.119 -1.895 3.522 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.642 -1.313 5.404 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.954 -2.606 6.365 1.00 0.00 H new ATOM 0 HG SER A 9 -4.874 -1.525 6.139 1.00 0.00 H new ATOM 111 N PHE A 10 -4.701 -4.201 3.494 1.00 0.00 N ATOM 112 CA PHE A 10 -3.528 -5.057 3.531 1.00 0.00 C ATOM 113 C PHE A 10 -2.853 -5.056 2.167 1.00 0.00 C ATOM 114 O PHE A 10 -3.408 -5.557 1.187 1.00 0.00 O ATOM 115 CB PHE A 10 -3.933 -6.481 3.930 1.00 0.00 C ATOM 116 CG PHE A 10 -2.860 -7.520 3.722 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.632 -7.414 4.352 1.00 0.00 C ATOM 118 CD2 PHE A 10 -3.094 -8.608 2.896 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.654 -8.373 4.160 1.00 0.00 C ATOM 120 CE2 PHE A 10 -2.120 -9.569 2.699 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.899 -9.451 3.333 1.00 0.00 C ATOM 0 H PHE A 10 -5.200 -4.221 2.604 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.824 -4.678 4.272 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.222 -6.482 4.981 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.815 -6.768 3.357 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.435 -6.573 5.001 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.049 -8.706 2.400 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.300 -8.279 4.657 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.314 -10.411 2.050 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.137 -10.201 3.182 1.00 0.00 H new ATOM 131 N CYS A 11 -1.661 -4.494 2.113 1.00 0.00 N ATOM 132 CA CYS A 11 -0.903 -4.427 0.877 1.00 0.00 C ATOM 133 C CYS A 11 0.076 -5.588 0.810 1.00 0.00 C ATOM 134 O CYS A 11 0.742 -5.898 1.796 1.00 0.00 O ATOM 135 CB CYS A 11 -0.123 -3.115 0.791 1.00 0.00 C ATOM 136 SG CYS A 11 -1.090 -1.614 1.162 1.00 0.00 S ATOM 0 H CYS A 11 -1.193 -4.074 2.916 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.604 -4.481 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.719 -3.165 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.292 -3.022 -0.213 1.00 0.00 H new ATOM 141 N PHE A 12 0.197 -6.211 -0.347 1.00 0.00 N ATOM 142 CA PHE A 12 1.132 -7.313 -0.500 1.00 0.00 C ATOM 143 C PHE A 12 2.561 -6.798 -0.321 1.00 0.00 C ATOM 144 O PHE A 12 3.447 -7.513 0.145 1.00 0.00 O ATOM 145 CB PHE A 12 0.967 -7.965 -1.877 1.00 0.00 C ATOM 146 CG PHE A 12 1.823 -9.183 -2.082 1.00 0.00 C ATOM 147 CD1 PHE A 12 1.810 -10.221 -1.161 1.00 0.00 C ATOM 148 CD2 PHE A 12 2.638 -9.292 -3.196 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.594 -11.341 -1.348 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.424 -10.411 -3.389 1.00 0.00 C ATOM 151 CZ PHE A 12 3.403 -11.439 -2.464 1.00 0.00 C ATOM 0 H PHE A 12 -0.333 -5.978 -1.187 1.00 0.00 H new ATOM 0 HA PHE A 12 0.926 -8.066 0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.079 -8.241 -2.014 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.207 -7.231 -2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.179 -10.151 -0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.659 -8.493 -3.922 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.575 -12.141 -0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.055 -10.483 -4.262 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.017 -12.315 -2.613 1.00 0.00 H new ATOM 161 N THR A 13 2.774 -5.548 -0.709 1.00 0.00 N ATOM 162 CA THR A 13 4.084 -4.924 -0.619 1.00 0.00 C ATOM 163 C THR A 13 4.276 -4.103 0.667 1.00 0.00 C ATOM 164 O THR A 13 5.290 -3.423 0.822 1.00 0.00 O ATOM 165 CB THR A 13 4.335 -4.020 -1.852 1.00 0.00 C ATOM 166 OG1 THR A 13 5.637 -3.428 -1.796 1.00 0.00 O ATOM 167 CG2 THR A 13 3.287 -2.924 -1.937 1.00 0.00 C ATOM 0 H THR A 13 2.048 -4.943 -1.092 1.00 0.00 H new ATOM 0 HA THR A 13 4.810 -5.737 -0.594 1.00 0.00 H new ATOM 0 HB THR A 13 4.269 -4.649 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.783 -3.043 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.482 -2.301 -2.810 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.298 -3.373 -2.025 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.328 -2.311 -1.037 1.00 0.00 H new ATOM 175 N GLU A 14 3.334 -4.144 1.602 1.00 0.00 N ATOM 176 CA GLU A 14 3.509 -3.364 2.831 1.00 0.00 C ATOM 177 C GLU A 14 4.594 -3.970 3.715 1.00 0.00 C ATOM 178 O GLU A 14 5.223 -3.271 4.504 1.00 0.00 O ATOM 179 CB GLU A 14 2.203 -3.196 3.612 1.00 0.00 C ATOM 180 CG GLU A 14 1.667 -4.458 4.255 1.00 0.00 C ATOM 181 CD GLU A 14 0.245 -4.274 4.738 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.426 -3.333 4.253 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.210 -5.075 5.570 1.00 0.00 O ATOM 0 H GLU A 14 2.471 -4.685 1.544 1.00 0.00 H new ATOM 0 HA GLU A 14 3.826 -2.367 2.525 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.358 -2.449 4.390 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.444 -2.801 2.937 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.705 -5.278 3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.304 -4.739 5.094 1.00 0.00 H new ATOM 190 N VAL A 15 4.811 -5.270 3.564 1.00 0.00 N ATOM 191 CA VAL A 15 5.822 -5.981 4.343 1.00 0.00 C ATOM 192 C VAL A 15 7.227 -5.408 4.132 1.00 0.00 C ATOM 193 O VAL A 15 8.077 -5.502 5.015 1.00 0.00 O ATOM 194 CB VAL A 15 5.830 -7.491 4.013 1.00 0.00 C ATOM 195 CG1 VAL A 15 4.523 -8.138 4.443 1.00 0.00 C ATOM 196 CG2 VAL A 15 6.078 -7.727 2.527 1.00 0.00 C ATOM 0 H VAL A 15 4.299 -5.858 2.906 1.00 0.00 H new ATOM 0 HA VAL A 15 5.550 -5.843 5.389 1.00 0.00 H new ATOM 0 HB VAL A 15 6.646 -7.952 4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.547 -9.201 4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.391 -8.012 5.518 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.693 -7.666 3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.078 -8.798 2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.290 -7.248 1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.043 -7.304 2.248 1.00 0.00 H new ATOM 206 N ILE A 16 7.475 -4.825 2.963 1.00 0.00 N ATOM 207 CA ILE A 16 8.786 -4.259 2.661 1.00 0.00 C ATOM 208 C ILE A 16 8.921 -2.835 3.205 1.00 0.00 C ATOM 209 O ILE A 16 10.024 -2.297 3.301 1.00 0.00 O ATOM 210 CB ILE A 16 9.083 -4.278 1.139 1.00 0.00 C ATOM 211 CG1 ILE A 16 10.581 -4.088 0.881 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.282 -3.205 0.414 1.00 0.00 C ATOM 213 CD1 ILE A 16 10.967 -4.182 -0.582 1.00 0.00 C ATOM 0 H ILE A 16 6.790 -4.732 2.213 1.00 0.00 H new ATOM 0 HA ILE A 16 9.522 -4.890 3.159 1.00 0.00 H new ATOM 0 HB ILE A 16 8.782 -5.250 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 16 10.886 -3.115 1.266 1.00 0.00 H new ATOM 0 HG13 ILE A 16 11.135 -4.840 1.442 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.509 -3.240 -0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.217 -3.382 0.565 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.546 -2.224 0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 16 12.042 -4.037 -0.685 1.00 0.00 H new ATOM 0 HD12 ILE A 16 10.695 -5.164 -0.968 1.00 0.00 H new ATOM 0 HD13 ILE A 16 10.442 -3.412 -1.147 1.00 0.00 H new ATOM 225 N GLY A 17 7.800 -2.230 3.564 1.00 0.00 N ATOM 226 CA GLY A 17 7.831 -0.879 4.094 1.00 0.00 C ATOM 227 C GLY A 17 6.591 -0.080 3.744 1.00 0.00 C ATOM 228 O GLY A 17 6.240 0.869 4.445 1.00 0.00 O ATOM 0 H GLY A 17 6.871 -2.646 3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.936 -0.922 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.710 -0.363 3.709 1.00 0.00 H new ATOM 232 N CYS A 18 5.942 -0.451 2.645 1.00 0.00 N ATOM 233 CA CYS A 18 4.741 0.241 2.180 1.00 0.00 C ATOM 234 C CYS A 18 3.632 0.207 3.228 1.00 0.00 C ATOM 235 O CYS A 18 3.671 -0.580 4.168 1.00 0.00 O ATOM 236 CB CYS A 18 4.241 -0.392 0.884 1.00 0.00 C ATOM 237 SG CYS A 18 5.455 -0.365 -0.472 1.00 0.00 S ATOM 0 H CYS A 18 6.229 -1.232 2.055 1.00 0.00 H new ATOM 0 HA CYS A 18 5.007 1.283 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.957 -1.425 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.340 0.130 0.561 1.00 0.00 H new ATOM 242 N SER A 19 2.647 1.070 3.059 1.00 0.00 N ATOM 243 CA SER A 19 1.529 1.147 3.987 1.00 0.00 C ATOM 244 C SER A 19 0.266 1.618 3.272 1.00 0.00 C ATOM 245 O SER A 19 0.334 2.425 2.340 1.00 0.00 O ATOM 246 CB SER A 19 1.877 2.093 5.142 1.00 0.00 C ATOM 247 OG SER A 19 2.478 3.283 4.657 1.00 0.00 O ATOM 0 H SER A 19 2.597 1.731 2.284 1.00 0.00 H new ATOM 0 HA SER A 19 1.338 0.152 4.389 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.974 2.338 5.701 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.555 1.594 5.834 1.00 0.00 H new ATOM 0 HG SER A 19 2.690 3.873 5.410 1.00 0.00 H new ATOM 253 N CYS A 20 -0.880 1.103 3.706 1.00 0.00 N ATOM 254 CA CYS A 20 -2.160 1.469 3.116 1.00 0.00 C ATOM 255 C CYS A 20 -2.498 2.919 3.453 1.00 0.00 C ATOM 256 O CYS A 20 -2.421 3.329 4.613 1.00 0.00 O ATOM 257 CB CYS A 20 -3.265 0.534 3.621 1.00 0.00 C ATOM 258 SG CYS A 20 -4.931 0.933 2.992 1.00 0.00 S ATOM 0 H CYS A 20 -0.947 0.428 4.468 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.088 1.369 2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.017 -0.489 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.283 0.567 4.710 1.00 0.00 H new ATOM 263 N LYS A 21 -2.855 3.695 2.441 1.00 0.00 N ATOM 264 CA LYS A 21 -3.186 5.094 2.633 1.00 0.00 C ATOM 265 C LYS A 21 -4.240 5.510 1.618 1.00 0.00 C ATOM 266 O LYS A 21 -3.976 5.532 0.424 1.00 0.00 O ATOM 267 CB LYS A 21 -1.914 5.939 2.486 1.00 0.00 C ATOM 268 CG LYS A 21 -2.077 7.405 2.851 1.00 0.00 C ATOM 269 CD LYS A 21 -0.722 8.096 2.925 1.00 0.00 C ATOM 270 CE LYS A 21 -0.848 9.567 3.286 1.00 0.00 C ATOM 271 NZ LYS A 21 -1.439 10.366 2.178 1.00 0.00 N ATOM 0 H LYS A 21 -2.922 3.375 1.475 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.593 5.251 3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.134 5.508 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.568 5.872 1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.704 7.902 2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.588 7.491 3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.100 7.594 3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.215 8.001 1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.467 9.670 4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.136 9.965 3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.460 11.370 2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.863 10.249 1.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.408 10.037 1.992 1.00 0.00 H new ATOM 285 N ASN A 22 -5.439 5.812 2.115 1.00 0.00 N ATOM 286 CA ASN A 22 -6.589 6.207 1.286 1.00 0.00 C ATOM 287 C ASN A 22 -6.816 5.250 0.110 1.00 0.00 C ATOM 288 O ASN A 22 -7.079 5.679 -1.010 1.00 0.00 O ATOM 289 CB ASN A 22 -6.523 7.685 0.817 1.00 0.00 C ATOM 290 CG ASN A 22 -5.315 8.062 -0.034 1.00 0.00 C ATOM 291 OD1 ASN A 22 -5.070 7.503 -1.097 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.563 9.053 0.424 1.00 0.00 N ATOM 0 H ASN A 22 -5.647 5.791 3.113 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.459 6.130 1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.426 7.906 0.248 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.536 8.326 1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.755 9.370 -0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.792 9.499 1.312 1.00 0.00 H new ATOM 299 N LYS A 23 -6.741 3.941 0.406 1.00 0.00 N ATOM 300 CA LYS A 23 -6.960 2.873 -0.584 1.00 0.00 C ATOM 301 C LYS A 23 -5.723 2.606 -1.458 1.00 0.00 C ATOM 302 O LYS A 23 -5.633 1.561 -2.105 1.00 0.00 O ATOM 303 CB LYS A 23 -8.226 3.174 -1.422 1.00 0.00 C ATOM 304 CG LYS A 23 -8.309 2.491 -2.779 1.00 0.00 C ATOM 305 CD LYS A 23 -9.652 2.761 -3.451 1.00 0.00 C ATOM 306 CE LYS A 23 -10.734 1.762 -3.034 1.00 0.00 C ATOM 307 NZ LYS A 23 -10.964 1.723 -1.559 1.00 0.00 N ATOM 0 H LYS A 23 -6.526 3.593 1.341 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.128 1.944 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.100 2.885 -0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.287 4.251 -1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.501 2.847 -3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.169 1.417 -2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.981 3.770 -3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.526 2.723 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.668 2.019 -3.534 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.452 0.767 -3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.774 1.105 -1.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.115 1.353 -1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.163 2.683 -1.213 1.00 0.00 H new ATOM 321 N VAL A 24 -4.756 3.511 -1.453 1.00 0.00 N ATOM 322 CA VAL A 24 -3.541 3.308 -2.234 1.00 0.00 C ATOM 323 C VAL A 24 -2.351 3.046 -1.309 1.00 0.00 C ATOM 324 O VAL A 24 -2.197 3.696 -0.280 1.00 0.00 O ATOM 325 CB VAL A 24 -3.233 4.513 -3.148 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.101 4.182 -4.111 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.476 4.945 -3.912 1.00 0.00 C ATOM 0 H VAL A 24 -4.785 4.383 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.709 2.439 -2.870 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.916 5.343 -2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.900 5.045 -4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.204 3.931 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.388 3.333 -4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.234 5.796 -4.549 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.830 4.119 -4.529 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.256 5.231 -3.206 1.00 0.00 H new ATOM 337 N CYS A 25 -1.519 2.081 -1.661 1.00 0.00 N ATOM 338 CA CYS A 25 -0.363 1.745 -0.840 1.00 0.00 C ATOM 339 C CYS A 25 0.840 2.616 -1.198 1.00 0.00 C ATOM 340 O CYS A 25 1.265 2.673 -2.360 1.00 0.00 O ATOM 341 CB CYS A 25 -0.040 0.264 -1.004 1.00 0.00 C ATOM 342 SG CYS A 25 -1.471 -0.815 -0.661 1.00 0.00 S ATOM 0 H CYS A 25 -1.619 1.517 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.601 1.942 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.310 0.084 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.778 -0.001 -0.334 1.00 0.00 H new ATOM 347 N TYR A 26 1.382 3.301 -0.195 1.00 0.00 N ATOM 348 CA TYR A 26 2.523 4.183 -0.398 1.00 0.00 C ATOM 349 C TYR A 26 3.677 3.850 0.540 1.00 0.00 C ATOM 350 O TYR A 26 3.481 3.350 1.648 1.00 0.00 O ATOM 351 CB TYR A 26 2.142 5.650 -0.165 1.00 0.00 C ATOM 352 CG TYR A 26 1.141 6.224 -1.142 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.564 6.842 -2.311 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.219 6.168 -0.885 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.656 7.385 -3.198 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.134 6.711 -1.764 1.00 0.00 C ATOM 357 CZ TYR A 26 -0.691 7.317 -2.919 1.00 0.00 C ATOM 358 OH TYR A 26 -1.598 7.861 -3.796 1.00 0.00 O ATOM 0 H TYR A 26 1.047 3.261 0.768 1.00 0.00 H new ATOM 0 HA TYR A 26 2.836 4.032 -1.431 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.737 5.747 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.049 6.254 -0.204 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.620 6.899 -2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.569 5.691 0.019 1.00 0.00 H new ATOM 0 HE1 TYR A 26 1.000 7.860 -4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.191 6.661 -1.548 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.506 7.728 -3.452 1.00 0.00 H new ATOM 368 N LEU A 27 4.872 4.188 0.088 1.00 0.00 N ATOM 369 CA LEU A 27 6.097 4.010 0.846 1.00 0.00 C ATOM 370 C LEU A 27 6.789 5.358 0.907 1.00 0.00 C ATOM 371 O LEU A 27 7.411 5.780 -0.063 1.00 0.00 O ATOM 372 CB LEU A 27 7.012 2.977 0.181 1.00 0.00 C ATOM 373 CG LEU A 27 8.413 2.843 0.788 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.336 2.470 2.259 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.230 1.814 0.018 1.00 0.00 C ATOM 0 H LEU A 27 5.020 4.601 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 27 5.868 3.642 1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.523 2.004 0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.116 3.235 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 27 8.910 3.810 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.344 2.381 2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.792 3.243 2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.817 1.518 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.222 1.731 0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.731 0.846 0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.323 2.127 -1.022 1.00 0.00 H new ATOM 387 N ASN A 28 6.634 6.050 2.029 1.00 0.00 N ATOM 388 CA ASN A 28 7.212 7.382 2.202 1.00 0.00 C ATOM 389 C ASN A 28 6.679 8.309 1.104 1.00 0.00 C ATOM 390 O ASN A 28 7.437 9.020 0.447 1.00 0.00 O ATOM 391 CB ASN A 28 8.746 7.330 2.168 1.00 0.00 C ATOM 392 CG ASN A 28 9.389 8.483 2.926 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.089 9.650 2.689 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.286 8.158 3.844 1.00 0.00 N ATOM 0 H ASN A 28 6.111 5.712 2.837 1.00 0.00 H new ATOM 0 HA ASN A 28 6.920 7.769 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.083 6.386 2.596 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.083 7.349 1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.753 8.888 4.382 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.510 7.177 4.014 1.00 0.00 H new ATOM 401 N SER A 29 5.356 8.258 0.916 1.00 0.00 N ATOM 402 CA SER A 29 4.646 9.058 -0.092 1.00 0.00 C ATOM 403 C SER A 29 4.872 8.547 -1.522 1.00 0.00 C ATOM 404 O SER A 29 4.270 9.056 -2.467 1.00 0.00 O ATOM 405 CB SER A 29 5.030 10.538 0.015 1.00 0.00 C ATOM 406 OG SER A 29 4.770 11.032 1.321 1.00 0.00 O ATOM 0 H SER A 29 4.741 7.656 1.463 1.00 0.00 H new ATOM 0 HA SER A 29 3.582 8.951 0.120 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.087 10.663 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.468 11.118 -0.717 1.00 0.00 H new ATOM 0 HG SER A 29 5.023 11.977 1.370 1.00 0.00 H new ATOM 412 N ILE A 30 5.718 7.539 -1.683 1.00 0.00 N ATOM 413 CA ILE A 30 5.988 6.978 -3.000 1.00 0.00 C ATOM 414 C ILE A 30 4.994 5.864 -3.316 1.00 0.00 C ATOM 415 O ILE A 30 4.750 4.996 -2.484 1.00 0.00 O ATOM 416 CB ILE A 30 7.426 6.420 -3.090 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.442 7.509 -2.729 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.702 5.871 -4.485 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.874 7.016 -2.683 1.00 0.00 C ATOM 0 H ILE A 30 6.228 7.094 -0.920 1.00 0.00 H new ATOM 0 HA ILE A 30 5.881 7.782 -3.728 1.00 0.00 H new ATOM 0 HB ILE A 30 7.526 5.602 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.369 8.317 -3.457 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.181 7.930 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.720 5.483 -4.528 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.998 5.069 -4.706 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.586 6.668 -5.219 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.535 7.842 -2.421 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.964 6.228 -1.935 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.155 6.622 -3.660 1.00 0.00 H new ATOM 431 N SER A 31 4.420 5.894 -4.512 1.00 0.00 N ATOM 432 CA SER A 31 3.459 4.878 -4.920 1.00 0.00 C ATOM 433 C SER A 31 4.136 3.519 -5.012 1.00 0.00 C ATOM 434 O SER A 31 5.125 3.350 -5.724 1.00 0.00 O ATOM 435 CB SER A 31 2.828 5.247 -6.266 1.00 0.00 C ATOM 436 OG SER A 31 1.778 4.353 -6.600 1.00 0.00 O ATOM 0 H SER A 31 4.603 6.610 -5.215 1.00 0.00 H new ATOM 0 HA SER A 31 2.670 4.827 -4.169 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.443 6.266 -6.223 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.589 5.226 -7.046 1.00 0.00 H new ATOM 0 HG SER A 31 1.391 4.611 -7.462 1.00 0.00 H new