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= 0.00736 USER MOD Set 1.2: A 31 SER OG : rot -54:sc= 1.03 USER MOD Set 2.1: A 21 LYS NZ :NH3+ -119:sc= 0.873 (180deg=-0.111) USER MOD Set 2.2: A 22 ASN : amide:sc= -1.62! C(o=-0.75!,f=-17!) USER MOD Single : A 1 CYS N :NH3+ 121:sc=-0.00815 (180deg=-0.184) USER MOD Single : A 4 SER OG : rot 37:sc= 0.0686 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -58:sc= 0.334 USER MOD Single : A 13 THR OG1 : rot -100:sc= 0.874 USER MOD Single : A 19 SER OG : rot 180:sc= -0.04 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.115 X(o=-0.12,f=-0.12) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.650 2.621 -4.356 1.00 0.00 N ATOM 2 CA CYS A 1 4.166 1.256 -4.369 1.00 0.00 C ATOM 3 C CYS A 1 3.521 0.451 -5.487 1.00 0.00 C ATOM 4 O CYS A 1 3.790 -0.737 -5.647 1.00 0.00 O ATOM 5 CB CYS A 1 3.915 0.579 -3.023 1.00 0.00 C ATOM 6 SG CYS A 1 4.794 1.360 -1.635 1.00 0.00 S ATOM 0 H3 CYS A 1 3.210 2.817 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 1 5.241 1.298 -4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.845 0.589 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.217 -0.466 -3.090 1.00 0.00 H new ATOM 11 N GLY A 2 2.671 1.117 -6.262 1.00 0.00 N ATOM 12 CA GLY A 2 1.996 0.460 -7.368 1.00 0.00 C ATOM 13 C GLY A 2 1.061 -0.641 -6.907 1.00 0.00 C ATOM 14 O GLY A 2 0.929 -1.670 -7.562 1.00 0.00 O ATOM 0 H GLY A 2 2.437 2.103 -6.144 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.430 1.199 -7.934 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.740 0.040 -8.046 1.00 0.00 H new ATOM 18 N GLU A 3 0.399 -0.407 -5.783 1.00 0.00 N ATOM 19 CA GLU A 3 -0.540 -1.367 -5.228 1.00 0.00 C ATOM 20 C GLU A 3 -1.682 -0.609 -4.575 1.00 0.00 C ATOM 21 O GLU A 3 -1.546 0.581 -4.275 1.00 0.00 O ATOM 22 CB GLU A 3 0.144 -2.274 -4.201 1.00 0.00 C ATOM 23 CG GLU A 3 -0.551 -3.616 -4.024 1.00 0.00 C ATOM 24 CD GLU A 3 -0.167 -4.317 -2.737 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.040 -4.471 -2.464 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.076 -4.725 -1.992 1.00 0.00 O ATOM 0 H GLU A 3 0.497 0.447 -5.235 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.920 -2.000 -6.030 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.176 -2.445 -4.508 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.178 -1.761 -3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.630 -3.465 -4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.306 -4.260 -4.869 1.00 0.00 H new ATOM 33 N SER A 4 -2.803 -1.274 -4.364 1.00 0.00 N ATOM 34 CA SER A 4 -3.950 -0.623 -3.759 1.00 0.00 C ATOM 35 C SER A 4 -4.673 -1.544 -2.783 1.00 0.00 C ATOM 36 O SER A 4 -5.015 -2.681 -3.114 1.00 0.00 O ATOM 37 CB SER A 4 -4.914 -0.153 -4.850 1.00 0.00 C ATOM 38 OG SER A 4 -5.279 -1.226 -5.703 1.00 0.00 O ATOM 0 H SER A 4 -2.943 -2.256 -4.600 1.00 0.00 H new ATOM 0 HA SER A 4 -3.588 0.236 -3.194 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.807 0.272 -4.392 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.448 0.639 -5.436 1.00 0.00 H new ATOM 0 HG SER A 4 -5.368 -2.047 -5.176 1.00 0.00 H new ATOM 44 N CYS A 5 -4.942 -1.017 -1.601 1.00 0.00 N ATOM 45 CA CYS A 5 -5.663 -1.736 -0.563 1.00 0.00 C ATOM 46 C CYS A 5 -7.149 -1.411 -0.683 1.00 0.00 C ATOM 47 O CYS A 5 -7.852 -1.203 0.304 1.00 0.00 O ATOM 48 CB CYS A 5 -5.125 -1.351 0.819 1.00 0.00 C ATOM 49 SG CYS A 5 -4.683 0.410 0.987 1.00 0.00 S ATOM 0 H CYS A 5 -4.665 -0.073 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.521 -2.810 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.875 -1.599 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.245 -1.957 1.035 1.00 0.00 H new ATOM 54 N ALA A 6 -7.594 -1.338 -1.931 1.00 0.00 N ATOM 55 CA ALA A 6 -8.975 -1.011 -2.270 1.00 0.00 C ATOM 56 C ALA A 6 -9.975 -2.004 -1.697 1.00 0.00 C ATOM 57 O ALA A 6 -11.090 -1.631 -1.338 1.00 0.00 O ATOM 58 CB ALA A 6 -9.130 -0.936 -3.782 1.00 0.00 C ATOM 0 H ALA A 6 -7.002 -1.505 -2.744 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.194 -0.043 -1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.163 -0.692 -4.030 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.469 -0.165 -4.178 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.869 -1.898 -4.223 1.00 0.00 H new ATOM 64 N MET A 7 -9.576 -3.261 -1.641 1.00 0.00 N ATOM 65 CA MET A 7 -10.447 -4.316 -1.130 1.00 0.00 C ATOM 66 C MET A 7 -10.285 -4.461 0.370 1.00 0.00 C ATOM 67 O MET A 7 -11.241 -4.357 1.136 1.00 0.00 O ATOM 68 CB MET A 7 -10.106 -5.647 -1.801 1.00 0.00 C ATOM 69 CG MET A 7 -11.140 -6.736 -1.557 1.00 0.00 C ATOM 70 SD MET A 7 -12.741 -6.347 -2.283 1.00 0.00 S ATOM 71 CE MET A 7 -13.705 -7.762 -1.760 1.00 0.00 C ATOM 0 H MET A 7 -8.656 -3.582 -1.942 1.00 0.00 H new ATOM 0 HA MET A 7 -11.479 -4.045 -1.354 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.005 -5.488 -2.875 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.137 -5.990 -1.437 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.776 -7.676 -1.971 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.259 -6.885 -0.484 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.724 -7.666 -2.134 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.257 -8.674 -2.156 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.721 -7.809 -0.671 1.00 0.00 H new ATOM 81 N ILE A 8 -9.056 -4.697 0.775 1.00 0.00 N ATOM 82 CA ILE A 8 -8.723 -4.855 2.181 1.00 0.00 C ATOM 83 C ILE A 8 -7.552 -3.959 2.546 1.00 0.00 C ATOM 84 O ILE A 8 -6.674 -3.720 1.722 1.00 0.00 O ATOM 85 CB ILE A 8 -8.408 -6.328 2.551 1.00 0.00 C ATOM 86 CG1 ILE A 8 -7.820 -7.102 1.360 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.660 -7.021 3.064 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.380 -6.762 1.044 1.00 0.00 C ATOM 0 H ILE A 8 -8.259 -4.785 0.144 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.600 -4.559 2.756 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.656 -6.317 3.340 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.892 -8.170 1.565 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.429 -6.905 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.425 -8.054 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.026 -6.502 3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -10.428 -7.005 2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.045 -7.353 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.301 -5.702 0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.755 -6.986 1.908 1.00 0.00 H new ATOM 100 N SER A 9 -7.560 -3.454 3.772 1.00 0.00 N ATOM 101 CA SER A 9 -6.513 -2.562 4.261 1.00 0.00 C ATOM 102 C SER A 9 -5.232 -3.332 4.579 1.00 0.00 C ATOM 103 O SER A 9 -4.689 -3.238 5.680 1.00 0.00 O ATOM 104 CB SER A 9 -7.010 -1.804 5.496 1.00 0.00 C ATOM 105 OG SER A 9 -6.060 -0.850 5.939 1.00 0.00 O ATOM 0 H SER A 9 -8.291 -3.650 4.456 1.00 0.00 H new ATOM 0 HA SER A 9 -6.278 -1.844 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.949 -1.302 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.218 -2.511 6.299 1.00 0.00 H new ATOM 0 HG SER A 9 -5.214 -1.301 6.143 1.00 0.00 H new ATOM 111 N PHE A 10 -4.764 -4.075 3.601 1.00 0.00 N ATOM 112 CA PHE A 10 -3.548 -4.859 3.726 1.00 0.00 C ATOM 113 C PHE A 10 -2.885 -4.970 2.365 1.00 0.00 C ATOM 114 O PHE A 10 -3.436 -5.570 1.441 1.00 0.00 O ATOM 115 CB PHE A 10 -3.858 -6.253 4.281 1.00 0.00 C ATOM 116 CG PHE A 10 -2.665 -7.168 4.341 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.523 -6.801 5.036 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.687 -8.394 3.695 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.428 -7.641 5.088 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.593 -9.237 3.744 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.461 -8.861 4.441 1.00 0.00 C ATOM 0 H PHE A 10 -5.216 -4.155 2.690 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.872 -4.362 4.422 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.274 -6.149 5.283 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.627 -6.716 3.663 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.489 -5.848 5.542 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.568 -8.694 3.148 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.455 -7.344 5.635 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.623 -10.190 3.237 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.395 -9.518 4.480 1.00 0.00 H new ATOM 131 N CYS A 11 -1.714 -4.384 2.248 1.00 0.00 N ATOM 132 CA CYS A 11 -0.971 -4.406 1.007 1.00 0.00 C ATOM 133 C CYS A 11 0.046 -5.533 1.023 1.00 0.00 C ATOM 134 O CYS A 11 0.630 -5.842 2.060 1.00 0.00 O ATOM 135 CB CYS A 11 -0.250 -3.074 0.785 1.00 0.00 C ATOM 136 SG CYS A 11 -1.327 -1.602 0.826 1.00 0.00 S ATOM 0 H CYS A 11 -1.252 -3.881 3.006 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.677 -4.567 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.521 -2.963 1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.257 -3.108 -0.179 1.00 0.00 H new ATOM 141 N PHE A 12 0.283 -6.130 -0.124 1.00 0.00 N ATOM 142 CA PHE A 12 1.260 -7.195 -0.225 1.00 0.00 C ATOM 143 C PHE A 12 2.656 -6.609 -0.037 1.00 0.00 C ATOM 144 O PHE A 12 3.530 -7.219 0.582 1.00 0.00 O ATOM 145 CB PHE A 12 1.149 -7.898 -1.582 1.00 0.00 C ATOM 146 CG PHE A 12 2.079 -9.069 -1.737 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.116 -10.074 -0.782 1.00 0.00 C ATOM 148 CD2 PHE A 12 2.913 -9.164 -2.838 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.970 -11.152 -0.925 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.770 -10.239 -2.985 1.00 0.00 C ATOM 151 CZ PHE A 12 3.797 -11.235 -2.026 1.00 0.00 C ATOM 0 H PHE A 12 -0.186 -5.898 -1.000 1.00 0.00 H new ATOM 0 HA PHE A 12 1.071 -7.936 0.552 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.123 -8.240 -1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.354 -7.176 -2.372 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.471 -10.014 0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.894 -8.390 -3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.990 -11.929 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.417 -10.301 -3.847 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.464 -12.077 -2.139 1.00 0.00 H new ATOM 161 N THR A 13 2.860 -5.422 -0.592 1.00 0.00 N ATOM 162 CA THR A 13 4.145 -4.748 -0.517 1.00 0.00 C ATOM 163 C THR A 13 4.333 -3.947 0.783 1.00 0.00 C ATOM 164 O THR A 13 5.386 -3.336 0.988 1.00 0.00 O ATOM 165 CB THR A 13 4.349 -3.814 -1.735 1.00 0.00 C ATOM 166 OG1 THR A 13 5.672 -3.264 -1.736 1.00 0.00 O ATOM 167 CG2 THR A 13 3.333 -2.682 -1.731 1.00 0.00 C ATOM 0 H THR A 13 2.145 -4.904 -1.102 1.00 0.00 H new ATOM 0 HA THR A 13 4.898 -5.536 -0.525 1.00 0.00 H new ATOM 0 HB THR A 13 4.208 -4.413 -2.635 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.646 -2.349 -1.386 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.499 -2.041 -2.597 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.326 -3.097 -1.774 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.445 -2.096 -0.819 1.00 0.00 H new ATOM 175 N GLU A 14 3.342 -3.932 1.670 1.00 0.00 N ATOM 176 CA GLU A 14 3.498 -3.170 2.909 1.00 0.00 C ATOM 177 C GLU A 14 4.498 -3.834 3.847 1.00 0.00 C ATOM 178 O GLU A 14 5.197 -3.155 4.593 1.00 0.00 O ATOM 179 CB GLU A 14 2.167 -2.914 3.623 1.00 0.00 C ATOM 180 CG GLU A 14 1.529 -4.127 4.262 1.00 0.00 C ATOM 181 CD GLU A 14 0.245 -3.766 4.974 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.635 -3.155 4.327 1.00 0.00 O ATOM 183 OE2 GLU A 14 0.117 -4.081 6.170 1.00 0.00 O ATOM 0 H GLU A 14 2.452 -4.419 1.564 1.00 0.00 H new ATOM 0 HA GLU A 14 3.892 -2.196 2.619 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.327 -2.160 4.394 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.465 -2.491 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.324 -4.877 3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.226 -4.575 4.970 1.00 0.00 H new ATOM 190 N VAL A 15 4.582 -5.157 3.789 1.00 0.00 N ATOM 191 CA VAL A 15 5.521 -5.894 4.630 1.00 0.00 C ATOM 192 C VAL A 15 6.966 -5.497 4.297 1.00 0.00 C ATOM 193 O VAL A 15 7.852 -5.558 5.147 1.00 0.00 O ATOM 194 CB VAL A 15 5.329 -7.426 4.498 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.606 -7.903 3.082 1.00 0.00 C ATOM 196 CG2 VAL A 15 6.200 -8.173 5.499 1.00 0.00 C ATOM 0 H VAL A 15 4.016 -5.740 3.173 1.00 0.00 H new ATOM 0 HA VAL A 15 5.315 -5.628 5.667 1.00 0.00 H new ATOM 0 HB VAL A 15 4.285 -7.645 4.723 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.462 -8.982 3.027 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.922 -7.409 2.391 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.633 -7.660 2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.046 -9.246 5.385 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.248 -7.935 5.318 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.930 -7.873 6.511 1.00 0.00 H new ATOM 206 N ILE A 16 7.187 -5.069 3.055 1.00 0.00 N ATOM 207 CA ILE A 16 8.509 -4.640 2.609 1.00 0.00 C ATOM 208 C ILE A 16 8.849 -3.270 3.193 1.00 0.00 C ATOM 209 O ILE A 16 10.003 -2.975 3.505 1.00 0.00 O ATOM 210 CB ILE A 16 8.618 -4.587 1.057 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.546 -5.993 0.449 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.903 -3.900 0.617 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.138 -6.520 0.270 1.00 0.00 C ATOM 0 H ILE A 16 6.464 -5.011 2.338 1.00 0.00 H new ATOM 0 HA ILE A 16 9.223 -5.381 2.969 1.00 0.00 H new ATOM 0 HB ILE A 16 7.771 -4.005 0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 16 9.044 -5.984 -0.520 1.00 0.00 H new ATOM 0 HG13 ILE A 16 9.101 -6.681 1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.950 -3.879 -0.472 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.920 -2.880 1.001 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.761 -4.449 1.006 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.176 -7.519 -0.165 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.640 -6.565 1.239 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.583 -5.856 -0.393 1.00 0.00 H new ATOM 225 N GLY A 17 7.829 -2.447 3.342 1.00 0.00 N ATOM 226 CA GLY A 17 8.019 -1.116 3.890 1.00 0.00 C ATOM 227 C GLY A 17 6.843 -0.201 3.607 1.00 0.00 C ATOM 228 O GLY A 17 6.639 0.793 4.300 1.00 0.00 O ATOM 0 H GLY A 17 6.866 -2.673 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.169 -1.188 4.967 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.925 -0.679 3.470 1.00 0.00 H new ATOM 232 N CYS A 18 6.080 -0.534 2.570 1.00 0.00 N ATOM 233 CA CYS A 18 4.921 0.259 2.172 1.00 0.00 C ATOM 234 C CYS A 18 3.838 0.256 3.251 1.00 0.00 C ATOM 235 O CYS A 18 3.912 -0.489 4.223 1.00 0.00 O ATOM 236 CB CYS A 18 4.345 -0.284 0.863 1.00 0.00 C ATOM 237 SG CYS A 18 5.494 -0.203 -0.546 1.00 0.00 S ATOM 0 H CYS A 18 6.245 -1.354 1.986 1.00 0.00 H new ATOM 0 HA CYS A 18 5.253 1.288 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.044 -1.321 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.444 0.276 0.615 1.00 0.00 H new ATOM 242 N SER A 19 2.834 1.099 3.076 1.00 0.00 N ATOM 243 CA SER A 19 1.739 1.195 4.026 1.00 0.00 C ATOM 244 C SER A 19 0.458 1.610 3.308 1.00 0.00 C ATOM 245 O SER A 19 0.489 2.455 2.407 1.00 0.00 O ATOM 246 CB SER A 19 2.075 2.208 5.124 1.00 0.00 C ATOM 247 OG SER A 19 3.297 1.885 5.766 1.00 0.00 O ATOM 0 H SER A 19 2.755 1.731 2.279 1.00 0.00 H new ATOM 0 HA SER A 19 1.588 0.218 4.485 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.141 3.207 4.692 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.270 2.231 5.859 1.00 0.00 H new ATOM 0 HG SER A 19 3.487 2.549 6.461 1.00 0.00 H new ATOM 253 N CYS A 20 -0.661 1.014 3.702 1.00 0.00 N ATOM 254 CA CYS A 20 -1.948 1.331 3.098 1.00 0.00 C ATOM 255 C CYS A 20 -2.376 2.740 3.496 1.00 0.00 C ATOM 256 O CYS A 20 -2.321 3.106 4.670 1.00 0.00 O ATOM 257 CB CYS A 20 -3.011 0.313 3.532 1.00 0.00 C ATOM 258 SG CYS A 20 -4.706 0.726 2.992 1.00 0.00 S ATOM 0 H CYS A 20 -0.702 0.308 4.437 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.846 1.283 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.744 -0.666 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.998 0.231 4.619 1.00 0.00 H new ATOM 263 N LYS A 21 -2.789 3.532 2.519 1.00 0.00 N ATOM 264 CA LYS A 21 -3.214 4.894 2.777 1.00 0.00 C ATOM 265 C LYS A 21 -4.278 5.303 1.771 1.00 0.00 C ATOM 266 O LYS A 21 -4.032 5.298 0.570 1.00 0.00 O ATOM 267 CB LYS A 21 -2.013 5.841 2.693 1.00 0.00 C ATOM 268 CG LYS A 21 -2.370 7.308 2.877 1.00 0.00 C ATOM 269 CD LYS A 21 -1.184 8.214 2.586 1.00 0.00 C ATOM 270 CE LYS A 21 -0.603 7.955 1.201 1.00 0.00 C ATOM 271 NZ LYS A 21 -1.625 8.076 0.125 1.00 0.00 N ATOM 0 H LYS A 21 -2.838 3.252 1.539 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.637 4.952 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.285 5.557 3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.530 5.714 1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.197 7.567 2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.713 7.474 3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.495 9.256 2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.412 8.057 3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.206 8.661 1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.167 6.956 1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.715 7.167 -0.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.541 8.334 0.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.333 8.812 -0.550 1.00 0.00 H new ATOM 285 N ASN A 22 -5.458 5.642 2.281 1.00 0.00 N ATOM 286 CA ASN A 22 -6.608 6.049 1.463 1.00 0.00 C ATOM 287 C ASN A 22 -6.810 5.131 0.251 1.00 0.00 C ATOM 288 O ASN A 22 -7.029 5.600 -0.866 1.00 0.00 O ATOM 289 CB ASN A 22 -6.550 7.538 1.039 1.00 0.00 C ATOM 290 CG ASN A 22 -5.416 7.909 0.088 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.262 8.059 0.494 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.740 8.069 -1.186 1.00 0.00 N ATOM 0 H ASN A 22 -5.650 5.644 3.283 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.481 5.941 2.106 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.497 7.800 0.566 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.462 8.150 1.937 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.024 8.324 -1.866 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.706 7.937 -1.487 1.00 0.00 H new ATOM 299 N LYS A 23 -6.764 3.814 0.506 1.00 0.00 N ATOM 300 CA LYS A 23 -6.970 2.782 -0.522 1.00 0.00 C ATOM 301 C LYS A 23 -5.737 2.546 -1.412 1.00 0.00 C ATOM 302 O LYS A 23 -5.668 1.542 -2.121 1.00 0.00 O ATOM 303 CB LYS A 23 -8.231 3.109 -1.353 1.00 0.00 C ATOM 304 CG LYS A 23 -8.353 2.379 -2.678 1.00 0.00 C ATOM 305 CD LYS A 23 -9.712 2.619 -3.318 1.00 0.00 C ATOM 306 CE LYS A 23 -10.842 2.121 -2.427 1.00 0.00 C ATOM 307 NZ LYS A 23 -12.175 2.297 -3.065 1.00 0.00 N ATOM 0 H LYS A 23 -6.582 3.434 1.435 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.126 1.836 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.110 2.880 -0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.248 4.181 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.566 2.714 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.206 1.310 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.842 3.684 -3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.756 2.112 -4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.686 1.067 -2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.820 2.659 -1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.915 1.945 -2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.336 3.306 -3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.206 1.763 -3.957 1.00 0.00 H new ATOM 321 N VAL A 24 -4.750 3.427 -1.372 1.00 0.00 N ATOM 322 CA VAL A 24 -3.555 3.230 -2.185 1.00 0.00 C ATOM 323 C VAL A 24 -2.326 2.945 -1.314 1.00 0.00 C ATOM 324 O VAL A 24 -2.118 3.574 -0.276 1.00 0.00 O ATOM 325 CB VAL A 24 -3.295 4.428 -3.129 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.968 5.696 -2.355 1.00 0.00 C ATOM 327 CG2 VAL A 24 -2.193 4.100 -4.126 1.00 0.00 C ATOM 0 H VAL A 24 -4.748 4.270 -0.798 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.737 2.355 -2.809 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.215 4.614 -3.683 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.792 6.514 -3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.803 5.950 -1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.074 5.534 -1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.027 4.956 -4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.273 3.870 -3.589 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.489 3.239 -4.725 1.00 0.00 H new ATOM 337 N CYS A 25 -1.526 1.975 -1.733 1.00 0.00 N ATOM 338 CA CYS A 25 -0.331 1.593 -0.990 1.00 0.00 C ATOM 339 C CYS A 25 0.845 2.506 -1.337 1.00 0.00 C ATOM 340 O CYS A 25 1.279 2.577 -2.495 1.00 0.00 O ATOM 341 CB CYS A 25 0.019 0.134 -1.288 1.00 0.00 C ATOM 342 SG CYS A 25 -1.396 -1.004 -1.112 1.00 0.00 S ATOM 0 H CYS A 25 -1.682 1.437 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.535 1.701 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.409 0.062 -2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.817 -0.184 -0.617 1.00 0.00 H new ATOM 347 N TYR A 26 1.354 3.204 -0.328 1.00 0.00 N ATOM 348 CA TYR A 26 2.472 4.126 -0.509 1.00 0.00 C ATOM 349 C TYR A 26 3.597 3.837 0.474 1.00 0.00 C ATOM 350 O TYR A 26 3.377 3.266 1.539 1.00 0.00 O ATOM 351 CB TYR A 26 2.018 5.577 -0.314 1.00 0.00 C ATOM 352 CG TYR A 26 1.544 6.277 -1.572 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.895 5.588 -2.587 1.00 0.00 C ATOM 354 CD2 TYR A 26 1.748 7.641 -1.738 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.469 6.237 -3.731 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.323 8.296 -2.875 1.00 0.00 C ATOM 357 CZ TYR A 26 0.685 7.589 -3.869 1.00 0.00 C ATOM 358 OH TYR A 26 0.262 8.236 -5.005 1.00 0.00 O ATOM 0 H TYR A 26 1.008 3.149 0.630 1.00 0.00 H new ATOM 0 HA TYR A 26 2.837 3.984 -1.526 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.211 5.593 0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.845 6.146 0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.720 4.528 -2.481 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.249 8.200 -0.961 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.031 5.685 -4.513 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.490 9.357 -2.985 1.00 0.00 H new ATOM 0 HH TYR A 26 0.491 9.187 -4.944 1.00 0.00 H new ATOM 368 N LEU A 27 4.790 4.266 0.108 1.00 0.00 N ATOM 369 CA LEU A 27 5.977 4.107 0.934 1.00 0.00 C ATOM 370 C LEU A 27 6.707 5.441 0.943 1.00 0.00 C ATOM 371 O LEU A 27 7.339 5.809 -0.044 1.00 0.00 O ATOM 372 CB LEU A 27 6.886 3.003 0.369 1.00 0.00 C ATOM 373 CG LEU A 27 7.898 2.379 1.347 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.581 1.184 0.701 1.00 0.00 C ATOM 375 CD2 LEU A 27 8.946 3.390 1.793 1.00 0.00 C ATOM 0 H LEU A 27 4.966 4.739 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 27 5.699 3.814 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.253 2.206 -0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.438 3.415 -0.476 1.00 0.00 H new ATOM 0 HG LEU A 27 7.346 2.053 2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.295 0.750 1.401 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.833 0.437 0.436 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.106 1.507 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.642 2.912 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.491 3.757 0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.456 4.225 2.293 1.00 0.00 H new ATOM 387 N ASN A 28 6.586 6.172 2.045 1.00 0.00 N ATOM 388 CA ASN A 28 7.213 7.488 2.177 1.00 0.00 C ATOM 389 C ASN A 28 6.746 8.403 1.043 1.00 0.00 C ATOM 390 O ASN A 28 7.546 9.052 0.370 1.00 0.00 O ATOM 391 CB ASN A 28 8.746 7.369 2.184 1.00 0.00 C ATOM 392 CG ASN A 28 9.432 8.659 2.595 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.218 9.166 3.694 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.261 9.200 1.716 1.00 0.00 N ATOM 0 H ASN A 28 6.057 5.876 2.866 1.00 0.00 H new ATOM 0 HA ASN A 28 6.910 7.924 3.129 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.041 6.572 2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.088 7.081 1.190 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.748 10.068 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.413 8.749 0.814 1.00 0.00 H new ATOM 401 N SER A 29 5.425 8.421 0.839 1.00 0.00 N ATOM 402 CA SER A 29 4.778 9.229 -0.202 1.00 0.00 C ATOM 403 C SER A 29 5.022 8.679 -1.615 1.00 0.00 C ATOM 404 O SER A 29 4.468 9.192 -2.586 1.00 0.00 O ATOM 405 CB SER A 29 5.224 10.691 -0.108 1.00 0.00 C ATOM 406 OG SER A 29 4.947 11.218 1.179 1.00 0.00 O ATOM 0 H SER A 29 4.769 7.872 1.395 1.00 0.00 H new ATOM 0 HA SER A 29 3.704 9.173 -0.022 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.292 10.765 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.711 11.282 -0.867 1.00 0.00 H new ATOM 0 HG SER A 29 5.241 12.152 1.220 1.00 0.00 H new ATOM 412 N ILE A 30 5.831 7.634 -1.729 1.00 0.00 N ATOM 413 CA ILE A 30 6.114 7.033 -3.027 1.00 0.00 C ATOM 414 C ILE A 30 5.095 5.939 -3.339 1.00 0.00 C ATOM 415 O ILE A 30 4.787 5.108 -2.486 1.00 0.00 O ATOM 416 CB ILE A 30 7.541 6.440 -3.071 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.573 7.513 -2.708 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.838 5.859 -4.449 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.988 6.987 -2.591 1.00 0.00 C ATOM 0 H ILE A 30 6.301 7.186 -0.943 1.00 0.00 H new ATOM 0 HA ILE A 30 6.043 7.819 -3.779 1.00 0.00 H new ATOM 0 HB ILE A 30 7.604 5.635 -2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.549 8.298 -3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.287 7.973 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.847 5.446 -4.460 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.121 5.070 -4.673 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.759 6.645 -5.200 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.660 7.805 -2.332 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.029 6.224 -1.814 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.295 6.553 -3.543 1.00 0.00 H new ATOM 431 N SER A 31 4.569 5.948 -4.557 1.00 0.00 N ATOM 432 CA SER A 31 3.588 4.961 -4.983 1.00 0.00 C ATOM 433 C SER A 31 4.220 3.578 -5.076 1.00 0.00 C ATOM 434 O SER A 31 5.200 3.382 -5.790 1.00 0.00 O ATOM 435 CB SER A 31 3.012 5.366 -6.341 1.00 0.00 C ATOM 436 OG SER A 31 2.580 6.717 -6.324 1.00 0.00 O ATOM 0 H SER A 31 4.809 6.635 -5.272 1.00 0.00 H new ATOM 0 HA SER A 31 2.787 4.922 -4.245 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.767 5.231 -7.116 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.175 4.715 -6.594 1.00 0.00 H new ATOM 0 HG SER A 31 1.955 6.851 -5.581 1.00 0.00 H new TER 442 SER A 31