USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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 26 TYR OH : rot 180:sc= 0.253 USER MOD Set 1.2: A 31 SER OG : rot -62:sc= 1.12 USER MOD Single : A 1 CYS N :NH3+ -169:sc=-0.00884 (180deg=-0.0276) USER MOD Single : A 4 SER OG : rot 40:sc= 0.0853 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -57:sc= 0.29 USER MOD Single : A 13 THR OG1 : rot -15:sc= 0.685 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0391 USER MOD Single : A 21 LYS NZ :NH3+ 170:sc= -0.017 (180deg=-0.17) USER MOD Single : A 22 ASN : amide:sc= -2 K(o=-2,f=-5.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.614 2.525 -4.229 1.00 0.00 N ATOM 2 CA CYS A 1 4.098 1.154 -4.103 1.00 0.00 C ATOM 3 C CYS A 1 3.492 0.267 -5.181 1.00 0.00 C ATOM 4 O CYS A 1 3.748 -0.935 -5.217 1.00 0.00 O ATOM 5 CB CYS A 1 3.748 0.586 -2.726 1.00 0.00 C ATOM 6 SG CYS A 1 4.572 1.427 -1.343 1.00 0.00 S ATOM 0 H3 CYS A 1 4.173 3.149 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 1 5.181 1.171 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.669 0.648 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.013 -0.471 -2.703 1.00 0.00 H new ATOM 11 N GLY A 2 2.676 0.866 -6.046 1.00 0.00 N ATOM 12 CA GLY A 2 2.029 0.103 -7.104 1.00 0.00 C ATOM 13 C GLY A 2 1.135 -0.976 -6.529 1.00 0.00 C ATOM 14 O GLY A 2 1.128 -2.111 -6.994 1.00 0.00 O ATOM 0 H GLY A 2 2.451 1.861 -6.035 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.440 0.772 -7.731 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.785 -0.350 -7.745 1.00 0.00 H new ATOM 18 N GLU A 3 0.403 -0.602 -5.491 1.00 0.00 N ATOM 19 CA GLU A 3 -0.490 -1.507 -4.790 1.00 0.00 C ATOM 20 C GLU A 3 -1.673 -0.720 -4.248 1.00 0.00 C ATOM 21 O GLU A 3 -1.532 0.460 -3.906 1.00 0.00 O ATOM 22 CB GLU A 3 0.289 -2.186 -3.655 1.00 0.00 C ATOM 23 CG GLU A 3 -0.569 -2.838 -2.585 1.00 0.00 C ATOM 24 CD GLU A 3 -1.227 -4.120 -3.030 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.001 -4.084 -4.008 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.973 -5.158 -2.383 1.00 0.00 O ATOM 0 H GLU A 3 0.413 0.344 -5.110 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.869 -2.275 -5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.943 -2.944 -4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.931 -1.444 -3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.050 -3.042 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.340 -2.134 -2.272 1.00 0.00 H new ATOM 33 N SER A 4 -2.833 -1.353 -4.172 1.00 0.00 N ATOM 34 CA SER A 4 -4.017 -0.681 -3.674 1.00 0.00 C ATOM 35 C SER A 4 -4.765 -1.545 -2.667 1.00 0.00 C ATOM 36 O SER A 4 -5.125 -2.687 -2.945 1.00 0.00 O ATOM 37 CB SER A 4 -4.935 -0.296 -4.837 1.00 0.00 C ATOM 38 OG SER A 4 -5.237 -1.416 -5.653 1.00 0.00 O ATOM 0 H SER A 4 -2.977 -2.324 -4.447 1.00 0.00 H new ATOM 0 HA SER A 4 -3.698 0.226 -3.160 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.859 0.131 -4.447 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.457 0.476 -5.439 1.00 0.00 H new ATOM 0 HG SER A 4 -5.387 -2.202 -5.087 1.00 0.00 H new ATOM 44 N CYS A 5 -5.025 -0.967 -1.508 1.00 0.00 N ATOM 45 CA CYS A 5 -5.754 -1.640 -0.444 1.00 0.00 C ATOM 46 C CYS A 5 -7.231 -1.279 -0.533 1.00 0.00 C ATOM 47 O CYS A 5 -7.903 -1.070 0.475 1.00 0.00 O ATOM 48 CB CYS A 5 -5.178 -1.244 0.916 1.00 0.00 C ATOM 49 SG CYS A 5 -4.797 0.532 1.068 1.00 0.00 S ATOM 0 H CYS A 5 -4.737 -0.016 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.650 -2.719 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.888 -1.521 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.268 -1.817 1.095 1.00 0.00 H new ATOM 54 N ALA A 6 -7.711 -1.188 -1.766 1.00 0.00 N ATOM 55 CA ALA A 6 -9.098 -0.829 -2.048 1.00 0.00 C ATOM 56 C ALA A 6 -10.086 -1.822 -1.455 1.00 0.00 C ATOM 57 O ALA A 6 -11.105 -1.435 -0.891 1.00 0.00 O ATOM 58 CB ALA A 6 -9.310 -0.720 -3.550 1.00 0.00 C ATOM 0 H ALA A 6 -7.151 -1.361 -2.601 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.286 0.135 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.347 -0.452 -3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.651 0.047 -3.956 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.084 -1.677 -4.020 1.00 0.00 H new ATOM 64 N MET A 7 -9.785 -3.096 -1.607 1.00 0.00 N ATOM 65 CA MET A 7 -10.657 -4.151 -1.100 1.00 0.00 C ATOM 66 C MET A 7 -10.291 -4.505 0.330 1.00 0.00 C ATOM 67 O MET A 7 -11.100 -4.395 1.249 1.00 0.00 O ATOM 68 CB MET A 7 -10.546 -5.399 -1.974 1.00 0.00 C ATOM 69 CG MET A 7 -11.607 -6.447 -1.676 1.00 0.00 C ATOM 70 SD MET A 7 -13.276 -5.862 -2.022 1.00 0.00 S ATOM 71 CE MET A 7 -14.249 -7.253 -1.454 1.00 0.00 C ATOM 0 H MET A 7 -8.944 -3.432 -2.077 1.00 0.00 H new ATOM 0 HA MET A 7 -11.683 -3.783 -1.125 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.620 -5.107 -3.021 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.560 -5.843 -1.836 1.00 0.00 H new ATOM 0 HG2 MET A 7 -11.408 -7.339 -2.270 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.539 -6.740 -0.628 1.00 0.00 H new ATOM 0 HE1 MET A 7 -15.308 -7.041 -1.603 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.974 -8.144 -2.019 1.00 0.00 H new ATOM 0 HE3 MET A 7 -14.058 -7.422 -0.394 1.00 0.00 H new ATOM 81 N ILE A 8 -9.058 -4.932 0.499 1.00 0.00 N ATOM 82 CA ILE A 8 -8.553 -5.309 1.808 1.00 0.00 C ATOM 83 C ILE A 8 -7.496 -4.319 2.272 1.00 0.00 C ATOM 84 O ILE A 8 -6.652 -3.896 1.487 1.00 0.00 O ATOM 85 CB ILE A 8 -7.958 -6.736 1.807 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.888 -6.877 0.714 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.060 -7.769 1.615 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.186 -8.218 0.717 1.00 0.00 C ATOM 0 H ILE A 8 -8.380 -5.028 -0.257 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.398 -5.295 2.496 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.483 -6.912 2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.354 -6.723 -0.259 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.146 -6.089 0.841 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.626 -8.769 1.616 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.782 -7.686 2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.562 -7.593 0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.445 -8.243 -0.082 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.690 -8.367 1.676 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.916 -9.011 0.559 1.00 0.00 H new ATOM 100 N SER A 9 -7.545 -3.958 3.547 1.00 0.00 N ATOM 101 CA SER A 9 -6.590 -3.019 4.123 1.00 0.00 C ATOM 102 C SER A 9 -5.266 -3.724 4.415 1.00 0.00 C ATOM 103 O SER A 9 -4.749 -3.675 5.530 1.00 0.00 O ATOM 104 CB SER A 9 -7.169 -2.397 5.398 1.00 0.00 C ATOM 105 OG SER A 9 -6.309 -1.405 5.930 1.00 0.00 O ATOM 0 H SER A 9 -8.241 -4.304 4.207 1.00 0.00 H new ATOM 0 HA SER A 9 -6.400 -2.220 3.406 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.142 -1.957 5.180 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.331 -3.176 6.143 1.00 0.00 H new ATOM 0 HG SER A 9 -5.429 -1.797 6.108 1.00 0.00 H new ATOM 111 N PHE A 10 -4.741 -4.382 3.398 1.00 0.00 N ATOM 112 CA PHE A 10 -3.488 -5.107 3.500 1.00 0.00 C ATOM 113 C PHE A 10 -2.796 -5.139 2.147 1.00 0.00 C ATOM 114 O PHE A 10 -3.312 -5.711 1.185 1.00 0.00 O ATOM 115 CB PHE A 10 -3.734 -6.533 3.999 1.00 0.00 C ATOM 116 CG PHE A 10 -2.488 -7.373 4.078 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.391 -6.946 4.807 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.417 -8.587 3.416 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.245 -7.713 4.876 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.273 -9.360 3.481 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.186 -8.923 4.211 1.00 0.00 C ATOM 0 H PHE A 10 -5.173 -4.429 2.475 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.845 -4.595 4.217 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.194 -6.488 4.986 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.449 -7.021 3.337 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.432 -6.001 5.328 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.264 -8.934 2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.603 -7.368 5.448 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.230 -10.306 2.961 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.709 -9.526 4.262 1.00 0.00 H new ATOM 131 N CYS A 11 -1.634 -4.524 2.086 1.00 0.00 N ATOM 132 CA CYS A 11 -0.850 -4.476 0.865 1.00 0.00 C ATOM 133 C CYS A 11 0.199 -5.577 0.880 1.00 0.00 C ATOM 134 O CYS A 11 0.872 -5.778 1.891 1.00 0.00 O ATOM 135 CB CYS A 11 -0.144 -3.127 0.731 1.00 0.00 C ATOM 136 SG CYS A 11 -1.113 -1.688 1.286 1.00 0.00 S ATOM 0 H CYS A 11 -1.205 -4.044 2.877 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.526 -4.615 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.784 -3.162 1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.129 -2.980 -0.314 1.00 0.00 H new ATOM 141 N PHE A 12 0.375 -6.275 -0.232 1.00 0.00 N ATOM 142 CA PHE A 12 1.385 -7.324 -0.290 1.00 0.00 C ATOM 143 C PHE A 12 2.788 -6.716 -0.219 1.00 0.00 C ATOM 144 O PHE A 12 3.755 -7.390 0.128 1.00 0.00 O ATOM 145 CB PHE A 12 1.220 -8.219 -1.535 1.00 0.00 C ATOM 146 CG PHE A 12 1.117 -7.501 -2.862 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.092 -6.606 -3.279 1.00 0.00 C ATOM 148 CD2 PHE A 12 0.043 -7.745 -3.704 1.00 0.00 C ATOM 149 CE1 PHE A 12 1.994 -5.967 -4.501 1.00 0.00 C ATOM 150 CE2 PHE A 12 -0.059 -7.111 -4.928 1.00 0.00 C ATOM 151 CZ PHE A 12 0.917 -6.219 -5.326 1.00 0.00 C ATOM 0 H PHE A 12 -0.157 -6.139 -1.092 1.00 0.00 H new ATOM 0 HA PHE A 12 1.245 -7.969 0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.067 -8.903 -1.580 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.325 -8.828 -1.404 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.939 -6.406 -2.640 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.725 -8.440 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.760 -5.271 -4.810 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.902 -7.313 -5.573 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.838 -5.720 -6.280 1.00 0.00 H new ATOM 161 N THR A 13 2.887 -5.439 -0.564 1.00 0.00 N ATOM 162 CA THR A 13 4.164 -4.740 -0.560 1.00 0.00 C ATOM 163 C THR A 13 4.370 -3.893 0.697 1.00 0.00 C ATOM 164 O THR A 13 5.450 -3.340 0.906 1.00 0.00 O ATOM 165 CB THR A 13 4.301 -3.840 -1.810 1.00 0.00 C ATOM 166 OG1 THR A 13 5.535 -3.114 -1.783 1.00 0.00 O ATOM 167 CG2 THR A 13 3.143 -2.859 -1.901 1.00 0.00 C ATOM 0 H THR A 13 2.094 -4.865 -0.851 1.00 0.00 H new ATOM 0 HA THR A 13 4.934 -5.512 -0.573 1.00 0.00 H new ATOM 0 HB THR A 13 4.288 -4.490 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.917 -3.152 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.262 -2.237 -2.788 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.204 -3.409 -1.967 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.131 -2.226 -1.013 1.00 0.00 H new ATOM 175 N GLU A 14 3.355 -3.770 1.538 1.00 0.00 N ATOM 176 CA GLU A 14 3.512 -2.953 2.739 1.00 0.00 C ATOM 177 C GLU A 14 4.438 -3.622 3.741 1.00 0.00 C ATOM 178 O GLU A 14 5.178 -2.946 4.451 1.00 0.00 O ATOM 179 CB GLU A 14 2.173 -2.565 3.373 1.00 0.00 C ATOM 180 CG GLU A 14 1.464 -3.663 4.133 1.00 0.00 C ATOM 181 CD GLU A 14 0.182 -3.155 4.755 1.00 0.00 C ATOM 182 OE1 GLU A 14 0.242 -2.171 5.518 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.886 -3.716 4.454 1.00 0.00 O ATOM 0 H GLU A 14 2.441 -4.208 1.422 1.00 0.00 H new ATOM 0 HA GLU A 14 3.978 -2.019 2.424 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.342 -1.729 4.052 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.510 -2.207 2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.242 -4.491 3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.120 -4.053 4.911 1.00 0.00 H new ATOM 190 N VAL A 15 4.422 -4.947 3.768 1.00 0.00 N ATOM 191 CA VAL A 15 5.287 -5.701 4.667 1.00 0.00 C ATOM 192 C VAL A 15 6.759 -5.488 4.309 1.00 0.00 C ATOM 193 O VAL A 15 7.641 -5.649 5.149 1.00 0.00 O ATOM 194 CB VAL A 15 4.959 -7.211 4.646 1.00 0.00 C ATOM 195 CG1 VAL A 15 3.560 -7.458 5.189 1.00 0.00 C ATOM 196 CG2 VAL A 15 5.094 -7.780 3.240 1.00 0.00 C ATOM 0 H VAL A 15 3.820 -5.523 3.179 1.00 0.00 H new ATOM 0 HA VAL A 15 5.104 -5.327 5.675 1.00 0.00 H new ATOM 0 HB VAL A 15 5.677 -7.723 5.287 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.345 -8.526 5.167 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.499 -7.096 6.215 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.832 -6.929 4.574 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.858 -8.844 3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.405 -7.264 2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.116 -7.640 2.887 1.00 0.00 H new ATOM 206 N ILE A 16 7.006 -5.118 3.058 1.00 0.00 N ATOM 207 CA ILE A 16 8.359 -4.869 2.580 1.00 0.00 C ATOM 208 C ILE A 16 8.833 -3.494 3.027 1.00 0.00 C ATOM 209 O ILE A 16 10.007 -3.287 3.331 1.00 0.00 O ATOM 210 CB ILE A 16 8.432 -4.966 1.038 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.858 -6.306 0.565 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.869 -4.804 0.556 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.746 -6.424 -0.941 1.00 0.00 C ATOM 0 H ILE A 16 6.281 -4.983 2.353 1.00 0.00 H new ATOM 0 HA ILE A 16 9.009 -5.633 3.007 1.00 0.00 H new ATOM 0 HB ILE A 16 7.836 -4.159 0.612 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.489 -7.113 0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.871 -6.444 1.006 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.898 -4.875 -0.531 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.249 -3.831 0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.488 -5.590 0.988 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.332 -7.399 -1.200 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.091 -5.639 -1.320 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.734 -6.319 -1.389 1.00 0.00 H new ATOM 225 N GLY A 17 7.900 -2.564 3.063 1.00 0.00 N ATOM 226 CA GLY A 17 8.209 -1.208 3.471 1.00 0.00 C ATOM 227 C GLY A 17 7.225 -0.200 2.909 1.00 0.00 C ATOM 228 O GLY A 17 7.620 0.852 2.416 1.00 0.00 O ATOM 0 H GLY A 17 6.923 -2.722 2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.205 -1.149 4.559 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.216 -0.952 3.141 1.00 0.00 H new ATOM 232 N CYS A 18 5.943 -0.524 2.994 1.00 0.00 N ATOM 233 CA CYS A 18 4.887 0.353 2.498 1.00 0.00 C ATOM 234 C CYS A 18 3.786 0.477 3.538 1.00 0.00 C ATOM 235 O CYS A 18 3.832 -0.176 4.578 1.00 0.00 O ATOM 236 CB CYS A 18 4.300 -0.195 1.189 1.00 0.00 C ATOM 237 SG CYS A 18 5.398 -0.079 -0.255 1.00 0.00 S ATOM 0 H CYS A 18 5.605 -1.394 3.405 1.00 0.00 H new ATOM 0 HA CYS A 18 5.317 1.336 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.031 -1.241 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.378 0.343 0.969 1.00 0.00 H new ATOM 242 N SER A 19 2.800 1.312 3.259 1.00 0.00 N ATOM 243 CA SER A 19 1.686 1.510 4.175 1.00 0.00 C ATOM 244 C SER A 19 0.418 1.870 3.406 1.00 0.00 C ATOM 245 O SER A 19 0.446 2.725 2.514 1.00 0.00 O ATOM 246 CB SER A 19 2.013 2.620 5.177 1.00 0.00 C ATOM 247 OG SER A 19 3.230 2.362 5.853 1.00 0.00 O ATOM 0 H SER A 19 2.747 1.866 2.404 1.00 0.00 H new ATOM 0 HA SER A 19 1.519 0.578 4.715 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.080 3.575 4.656 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.204 2.708 5.902 1.00 0.00 H new ATOM 0 HG SER A 19 3.413 3.088 6.485 1.00 0.00 H new ATOM 253 N CYS A 20 -0.687 1.223 3.758 1.00 0.00 N ATOM 254 CA CYS A 20 -1.969 1.485 3.115 1.00 0.00 C ATOM 255 C CYS A 20 -2.471 2.875 3.503 1.00 0.00 C ATOM 256 O CYS A 20 -2.442 3.249 4.679 1.00 0.00 O ATOM 257 CB CYS A 20 -2.997 0.417 3.512 1.00 0.00 C ATOM 258 SG CYS A 20 -4.718 0.834 3.072 1.00 0.00 S ATOM 0 H CYS A 20 -0.721 0.511 4.488 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.834 1.446 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.729 -0.525 3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.938 0.255 4.588 1.00 0.00 H new ATOM 263 N LYS A 21 -2.910 3.652 2.520 1.00 0.00 N ATOM 264 CA LYS A 21 -3.394 4.992 2.783 1.00 0.00 C ATOM 265 C LYS A 21 -4.435 5.391 1.750 1.00 0.00 C ATOM 266 O LYS A 21 -4.158 5.386 0.557 1.00 0.00 O ATOM 267 CB LYS A 21 -2.227 5.983 2.768 1.00 0.00 C ATOM 268 CG LYS A 21 -2.549 7.329 3.401 1.00 0.00 C ATOM 269 CD LYS A 21 -2.867 7.192 4.885 1.00 0.00 C ATOM 270 CE LYS A 21 -1.705 6.578 5.656 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.454 7.371 5.506 1.00 0.00 N ATOM 0 H LYS A 21 -2.939 3.374 1.539 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.859 5.009 3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.381 5.540 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.914 6.144 1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.703 8.004 3.271 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.398 7.779 2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.101 8.173 5.299 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.755 6.573 5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.966 6.510 6.712 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.534 5.561 5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.262 7.020 6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.097 7.275 4.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.652 8.372 5.705 1.00 0.00 H new ATOM 285 N ASN A 22 -5.631 5.733 2.226 1.00 0.00 N ATOM 286 CA ASN A 22 -6.750 6.142 1.370 1.00 0.00 C ATOM 287 C ASN A 22 -6.887 5.258 0.126 1.00 0.00 C ATOM 288 O ASN A 22 -7.008 5.762 -0.993 1.00 0.00 O ATOM 289 CB ASN A 22 -6.686 7.638 0.978 1.00 0.00 C ATOM 290 CG ASN A 22 -5.377 8.081 0.344 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.388 8.327 1.033 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.361 8.188 -0.976 1.00 0.00 N ATOM 0 H ASN A 22 -5.855 5.735 3.221 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.647 6.003 1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.499 7.851 0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.862 8.240 1.870 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.509 8.483 -1.453 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.200 7.976 -1.515 1.00 0.00 H new ATOM 299 N LYS A 23 -6.889 3.936 0.355 1.00 0.00 N ATOM 300 CA LYS A 23 -7.045 2.929 -0.709 1.00 0.00 C ATOM 301 C LYS A 23 -5.747 2.650 -1.488 1.00 0.00 C ATOM 302 O LYS A 23 -5.638 1.620 -2.155 1.00 0.00 O ATOM 303 CB LYS A 23 -8.189 3.336 -1.664 1.00 0.00 C ATOM 304 CG LYS A 23 -8.211 2.605 -2.998 1.00 0.00 C ATOM 305 CD LYS A 23 -9.244 3.201 -3.939 1.00 0.00 C ATOM 306 CE LYS A 23 -9.204 2.537 -5.307 1.00 0.00 C ATOM 307 NZ LYS A 23 -10.180 3.150 -6.249 1.00 0.00 N ATOM 0 H LYS A 23 -6.782 3.533 1.286 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.301 1.991 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.140 3.166 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.117 4.407 -1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.225 2.656 -3.459 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.432 1.550 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.239 3.087 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.064 4.271 -4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.199 2.619 -5.721 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.420 1.474 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.122 2.670 -7.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.142 3.050 -5.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.959 4.159 -6.370 1.00 0.00 H new ATOM 321 N VAL A 24 -4.762 3.531 -1.416 1.00 0.00 N ATOM 322 CA VAL A 24 -3.521 3.300 -2.145 1.00 0.00 C ATOM 323 C VAL A 24 -2.331 3.100 -1.203 1.00 0.00 C ATOM 324 O VAL A 24 -2.169 3.801 -0.208 1.00 0.00 O ATOM 325 CB VAL A 24 -3.235 4.436 -3.156 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.954 5.755 -2.453 1.00 0.00 C ATOM 327 CG2 VAL A 24 -2.092 4.053 -4.083 1.00 0.00 C ATOM 0 H VAL A 24 -4.792 4.394 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.656 2.375 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.132 4.578 -3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.758 6.528 -3.196 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.819 6.039 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.084 5.644 -1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.906 4.865 -4.786 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.193 3.869 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.357 3.150 -4.633 1.00 0.00 H new ATOM 337 N CYS A 25 -1.510 2.115 -1.516 1.00 0.00 N ATOM 338 CA CYS A 25 -0.345 1.804 -0.701 1.00 0.00 C ATOM 339 C CYS A 25 0.870 2.621 -1.148 1.00 0.00 C ATOM 340 O CYS A 25 1.274 2.576 -2.319 1.00 0.00 O ATOM 341 CB CYS A 25 -0.068 0.307 -0.777 1.00 0.00 C ATOM 342 SG CYS A 25 -1.547 -0.702 -0.431 1.00 0.00 S ATOM 0 H CYS A 25 -1.627 1.513 -2.331 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.546 2.074 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.310 0.062 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.716 0.050 -0.065 1.00 0.00 H new ATOM 347 N TYR A 26 1.438 3.374 -0.210 1.00 0.00 N ATOM 348 CA TYR A 26 2.593 4.225 -0.486 1.00 0.00 C ATOM 349 C TYR A 26 3.721 3.992 0.509 1.00 0.00 C ATOM 350 O TYR A 26 3.497 3.527 1.628 1.00 0.00 O ATOM 351 CB TYR A 26 2.200 5.706 -0.436 1.00 0.00 C ATOM 352 CG TYR A 26 1.756 6.294 -1.760 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.941 5.586 -2.628 1.00 0.00 C ATOM 354 CD2 TYR A 26 2.169 7.563 -2.140 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.548 6.125 -3.837 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.783 8.109 -3.349 1.00 0.00 C ATOM 357 CZ TYR A 26 0.972 7.385 -4.193 1.00 0.00 C ATOM 358 OH TYR A 26 0.590 7.916 -5.402 1.00 0.00 O ATOM 0 H TYR A 26 1.114 3.412 0.756 1.00 0.00 H new ATOM 0 HA TYR A 26 2.942 3.962 -1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.394 5.829 0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.050 6.280 -0.067 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.607 4.596 -2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.804 8.134 -1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.090 5.560 -4.501 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.115 9.097 -3.630 1.00 0.00 H new ATOM 0 HH TYR A 26 0.972 8.813 -5.501 1.00 0.00 H new ATOM 368 N LEU A 27 4.926 4.359 0.094 1.00 0.00 N ATOM 369 CA LEU A 27 6.112 4.250 0.919 1.00 0.00 C ATOM 370 C LEU A 27 6.834 5.588 0.876 1.00 0.00 C ATOM 371 O LEU A 27 7.356 5.987 -0.157 1.00 0.00 O ATOM 372 CB LEU A 27 7.028 3.097 0.445 1.00 0.00 C ATOM 373 CG LEU A 27 7.814 3.313 -0.861 1.00 0.00 C ATOM 374 CD1 LEU A 27 9.253 3.712 -0.561 1.00 0.00 C ATOM 375 CD2 LEU A 27 7.790 2.060 -1.721 1.00 0.00 C ATOM 0 H LEU A 27 5.105 4.744 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 27 5.830 4.012 1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.744 2.887 1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.413 2.205 0.325 1.00 0.00 H new ATOM 0 HG LEU A 27 7.333 4.121 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.792 3.860 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.262 4.638 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.737 2.923 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.352 2.237 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.242 1.234 -1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.759 1.809 -1.970 1.00 0.00 H new ATOM 387 N ASN A 28 6.812 6.301 1.990 1.00 0.00 N ATOM 388 CA ASN A 28 7.436 7.625 2.081 1.00 0.00 C ATOM 389 C ASN A 28 6.934 8.528 0.947 1.00 0.00 C ATOM 390 O ASN A 28 7.714 9.193 0.269 1.00 0.00 O ATOM 391 CB ASN A 28 8.966 7.511 2.035 1.00 0.00 C ATOM 392 CG ASN A 28 9.662 8.660 2.745 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.376 9.830 2.502 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.593 8.333 3.629 1.00 0.00 N ATOM 0 H ASN A 28 6.367 5.989 2.853 1.00 0.00 H new ATOM 0 HA ASN A 28 7.156 8.071 3.035 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.270 6.569 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.293 7.480 0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.097 9.063 4.132 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.805 7.351 3.806 1.00 0.00 H new ATOM 401 N SER A 29 5.614 8.516 0.751 1.00 0.00 N ATOM 402 CA SER A 29 4.947 9.307 -0.290 1.00 0.00 C ATOM 403 C SER A 29 5.275 8.807 -1.705 1.00 0.00 C ATOM 404 O SER A 29 5.067 9.520 -2.686 1.00 0.00 O ATOM 405 CB SER A 29 5.307 10.790 -0.147 1.00 0.00 C ATOM 406 OG SER A 29 5.046 11.247 1.171 1.00 0.00 O ATOM 0 H SER A 29 4.973 7.955 1.312 1.00 0.00 H new ATOM 0 HA SER A 29 3.873 9.184 -0.149 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.360 10.938 -0.386 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.732 11.379 -0.862 1.00 0.00 H new ATOM 0 HG SER A 29 5.284 12.195 1.242 1.00 0.00 H new ATOM 412 N ILE A 30 5.757 7.574 -1.807 1.00 0.00 N ATOM 413 CA ILE A 30 6.082 6.978 -3.098 1.00 0.00 C ATOM 414 C ILE A 30 5.101 5.849 -3.407 1.00 0.00 C ATOM 415 O ILE A 30 4.807 5.028 -2.541 1.00 0.00 O ATOM 416 CB ILE A 30 7.530 6.433 -3.124 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.525 7.558 -2.823 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.843 5.790 -4.472 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.963 7.093 -2.726 1.00 0.00 C ATOM 0 H ILE A 30 5.932 6.965 -1.008 1.00 0.00 H new ATOM 0 HA ILE A 30 6.002 7.756 -3.857 1.00 0.00 H new ATOM 0 HB ILE A 30 7.623 5.668 -2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.450 8.315 -3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.244 8.038 -1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.866 5.414 -4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.154 4.964 -4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.733 6.532 -5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.607 7.945 -2.511 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.055 6.358 -1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.264 6.640 -3.671 1.00 0.00 H new ATOM 431 N SER A 31 4.583 5.824 -4.627 1.00 0.00 N ATOM 432 CA SER A 31 3.625 4.811 -5.044 1.00 0.00 C ATOM 433 C SER A 31 4.237 3.414 -4.996 1.00 0.00 C ATOM 434 O SER A 31 5.247 3.146 -5.644 1.00 0.00 O ATOM 435 CB SER A 31 3.146 5.125 -6.461 1.00 0.00 C ATOM 436 OG SER A 31 2.909 6.518 -6.613 1.00 0.00 O ATOM 0 H SER A 31 4.814 6.503 -5.353 1.00 0.00 H new ATOM 0 HA SER A 31 2.781 4.827 -4.355 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.893 4.797 -7.184 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.232 4.570 -6.673 1.00 0.00 H new ATOM 0 HG SER A 31 2.199 6.798 -5.999 1.00 0.00 H new