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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 31 SER OG : rot -48:sc= 0.731 USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.17 (180deg=-0.214) USER MOD Single : A 4 SER OG : rot 38:sc= 0.0779 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -51:sc= 0.383 USER MOD Single : A 13 THR OG1 : rot -99:sc= 1.02 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= -0.0185 (180deg=-0.247) USER MOD Single : A 22 ASN : amide:sc= -4.21! C(o=-4.2!,f=-6.5!) USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= -0.0175 (180deg=-0.168) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0459 F(o=-1.6,f=-0.046) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.497 2.689 -4.153 1.00 0.00 N ATOM 2 CA CYS A 1 4.009 1.319 -4.146 1.00 0.00 C ATOM 3 C CYS A 1 3.399 0.533 -5.294 1.00 0.00 C ATOM 4 O CYS A 1 3.780 -0.601 -5.562 1.00 0.00 O ATOM 5 CB CYS A 1 3.681 0.619 -2.824 1.00 0.00 C ATOM 6 SG CYS A 1 4.381 1.425 -1.351 1.00 0.00 S ATOM 0 H3 CYS A 1 3.020 2.886 -3.250 1.00 0.00 H new ATOM 0 HA CYS A 1 5.092 1.361 -4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.598 0.567 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.047 -0.407 -2.870 1.00 0.00 H new ATOM 11 N GLY A 2 2.445 1.161 -5.965 1.00 0.00 N ATOM 12 CA GLY A 2 1.777 0.525 -7.086 1.00 0.00 C ATOM 13 C GLY A 2 0.891 -0.625 -6.652 1.00 0.00 C ATOM 14 O GLY A 2 0.727 -1.600 -7.380 1.00 0.00 O ATOM 0 H GLY A 2 2.119 2.104 -5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.175 1.265 -7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.524 0.159 -7.791 1.00 0.00 H new ATOM 18 N GLU A 3 0.305 -0.496 -5.470 1.00 0.00 N ATOM 19 CA GLU A 3 -0.583 -1.517 -4.939 1.00 0.00 C ATOM 20 C GLU A 3 -1.770 -0.845 -4.277 1.00 0.00 C ATOM 21 O GLU A 3 -1.624 0.192 -3.625 1.00 0.00 O ATOM 22 CB GLU A 3 0.157 -2.422 -3.953 1.00 0.00 C ATOM 23 CG GLU A 3 -0.654 -3.626 -3.496 1.00 0.00 C ATOM 24 CD GLU A 3 0.208 -4.746 -2.940 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.133 -4.458 -2.155 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.059 -5.918 -3.257 1.00 0.00 O ATOM 0 H GLU A 3 0.430 0.311 -4.859 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.938 -2.148 -5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.079 -2.772 -4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.442 -1.835 -3.080 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.365 -3.310 -2.733 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.236 -4.005 -4.336 1.00 0.00 H new ATOM 33 N SER A 4 -2.945 -1.406 -4.482 1.00 0.00 N ATOM 34 CA SER A 4 -4.161 -0.830 -3.935 1.00 0.00 C ATOM 35 C SER A 4 -4.772 -1.687 -2.831 1.00 0.00 C ATOM 36 O SER A 4 -5.004 -2.882 -3.005 1.00 0.00 O ATOM 37 CB SER A 4 -5.178 -0.621 -5.056 1.00 0.00 C ATOM 38 OG SER A 4 -5.369 -1.813 -5.797 1.00 0.00 O ATOM 0 H SER A 4 -3.085 -2.259 -5.023 1.00 0.00 H new ATOM 0 HA SER A 4 -3.894 0.126 -3.485 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.128 -0.295 -4.633 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.835 0.173 -5.720 1.00 0.00 H new ATOM 0 HG SER A 4 -5.355 -2.582 -5.189 1.00 0.00 H new ATOM 44 N CYS A 5 -5.067 -1.043 -1.715 1.00 0.00 N ATOM 45 CA CYS A 5 -5.690 -1.691 -0.573 1.00 0.00 C ATOM 46 C CYS A 5 -7.173 -1.330 -0.537 1.00 0.00 C ATOM 47 O CYS A 5 -7.749 -1.085 0.521 1.00 0.00 O ATOM 48 CB CYS A 5 -4.994 -1.247 0.717 1.00 0.00 C ATOM 49 SG CYS A 5 -4.625 0.538 0.774 1.00 0.00 S ATOM 0 H CYS A 5 -4.880 -0.050 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.592 -2.773 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.625 -1.506 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.064 -1.805 0.828 1.00 0.00 H new ATOM 54 N ALA A 6 -7.769 -1.275 -1.724 1.00 0.00 N ATOM 55 CA ALA A 6 -9.180 -0.919 -1.885 1.00 0.00 C ATOM 56 C ALA A 6 -10.112 -1.917 -1.214 1.00 0.00 C ATOM 57 O ALA A 6 -11.121 -1.539 -0.626 1.00 0.00 O ATOM 58 CB ALA A 6 -9.520 -0.805 -3.363 1.00 0.00 C ATOM 0 H ALA A 6 -7.291 -1.475 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.329 0.043 -1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.571 -0.540 -3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.900 -0.034 -3.820 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.332 -1.760 -3.854 1.00 0.00 H new ATOM 64 N MET A 7 -9.775 -3.186 -1.323 1.00 0.00 N ATOM 65 CA MET A 7 -10.592 -4.246 -0.742 1.00 0.00 C ATOM 66 C MET A 7 -10.175 -4.509 0.692 1.00 0.00 C ATOM 67 O MET A 7 -10.972 -4.418 1.623 1.00 0.00 O ATOM 68 CB MET A 7 -10.442 -5.533 -1.552 1.00 0.00 C ATOM 69 CG MET A 7 -11.456 -6.607 -1.189 1.00 0.00 C ATOM 70 SD MET A 7 -13.152 -6.118 -1.560 1.00 0.00 S ATOM 71 CE MET A 7 -14.056 -7.538 -0.945 1.00 0.00 C ATOM 0 H MET A 7 -8.940 -3.515 -1.809 1.00 0.00 H new ATOM 0 HA MET A 7 -11.633 -3.923 -0.761 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.539 -5.298 -2.612 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.438 -5.930 -1.404 1.00 0.00 H new ATOM 0 HG2 MET A 7 -11.219 -7.522 -1.731 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.372 -6.835 -0.126 1.00 0.00 H new ATOM 0 HE1 MET A 7 -15.124 -7.386 -1.103 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.734 -8.433 -1.478 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.861 -7.660 0.120 1.00 0.00 H new ATOM 81 N ILE A 8 -8.909 -4.827 0.853 1.00 0.00 N ATOM 82 CA ILE A 8 -8.350 -5.096 2.166 1.00 0.00 C ATOM 83 C ILE A 8 -7.235 -4.111 2.467 1.00 0.00 C ATOM 84 O ILE A 8 -6.396 -3.838 1.609 1.00 0.00 O ATOM 85 CB ILE A 8 -7.809 -6.539 2.284 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.828 -6.851 1.147 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.959 -7.539 2.291 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.181 -8.215 1.256 1.00 0.00 C ATOM 0 H ILE A 8 -8.241 -4.907 0.087 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.156 -4.981 2.891 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.270 -6.625 3.227 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.356 -6.784 0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.048 -6.089 1.133 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.561 -8.550 2.375 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.613 -7.335 3.139 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.526 -7.448 1.365 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.501 -8.363 0.417 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.624 -8.280 2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.952 -8.986 1.239 1.00 0.00 H new ATOM 100 N SER A 9 -7.232 -3.577 3.679 1.00 0.00 N ATOM 101 CA SER A 9 -6.222 -2.614 4.105 1.00 0.00 C ATOM 102 C SER A 9 -4.908 -3.323 4.442 1.00 0.00 C ATOM 103 O SER A 9 -4.312 -3.092 5.493 1.00 0.00 O ATOM 104 CB SER A 9 -6.737 -1.821 5.311 1.00 0.00 C ATOM 105 OG SER A 9 -5.837 -0.794 5.686 1.00 0.00 O ATOM 0 H SER A 9 -7.926 -3.796 4.394 1.00 0.00 H new ATOM 0 HA SER A 9 -6.028 -1.921 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.707 -1.385 5.073 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.889 -2.497 6.153 1.00 0.00 H new ATOM 0 HG SER A 9 -4.938 -1.169 5.791 1.00 0.00 H new ATOM 111 N PHE A 10 -4.475 -4.180 3.534 1.00 0.00 N ATOM 112 CA PHE A 10 -3.241 -4.928 3.692 1.00 0.00 C ATOM 113 C PHE A 10 -2.660 -5.261 2.327 1.00 0.00 C ATOM 114 O PHE A 10 -3.216 -6.071 1.584 1.00 0.00 O ATOM 115 CB PHE A 10 -3.483 -6.208 4.492 1.00 0.00 C ATOM 116 CG PHE A 10 -2.258 -7.063 4.655 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.083 -6.525 5.155 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.282 -8.404 4.307 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.044 -7.308 5.305 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.158 -9.192 4.456 1.00 0.00 C ATOM 121 CZ PHE A 10 0.007 -8.643 4.954 1.00 0.00 C ATOM 0 H PHE A 10 -4.971 -4.377 2.665 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.529 -4.313 4.242 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.863 -5.942 5.478 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.259 -6.792 3.998 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.048 -5.481 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.190 -8.838 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.954 -6.877 5.696 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.190 -10.237 4.183 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.888 -9.257 5.069 1.00 0.00 H new ATOM 131 N CYS A 11 -1.551 -4.628 2.010 1.00 0.00 N ATOM 132 CA CYS A 11 -0.879 -4.845 0.736 1.00 0.00 C ATOM 133 C CYS A 11 0.254 -5.857 0.876 1.00 0.00 C ATOM 134 O CYS A 11 0.767 -6.084 1.973 1.00 0.00 O ATOM 135 CB CYS A 11 -0.327 -3.531 0.189 1.00 0.00 C ATOM 136 SG CYS A 11 -1.583 -2.275 -0.203 1.00 0.00 S ATOM 0 H CYS A 11 -1.089 -3.953 2.619 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.616 -5.242 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.367 -3.114 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.248 -3.743 -0.713 1.00 0.00 H new ATOM 141 N PHE A 12 0.670 -6.442 -0.242 1.00 0.00 N ATOM 142 CA PHE A 12 1.768 -7.395 -0.237 1.00 0.00 C ATOM 143 C PHE A 12 3.083 -6.656 -0.003 1.00 0.00 C ATOM 144 O PHE A 12 3.929 -7.095 0.776 1.00 0.00 O ATOM 145 CB PHE A 12 1.820 -8.168 -1.559 1.00 0.00 C ATOM 146 CG PHE A 12 2.889 -9.225 -1.600 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.996 -10.163 -0.583 1.00 0.00 C ATOM 148 CD2 PHE A 12 3.789 -9.280 -2.653 1.00 0.00 C ATOM 149 CE1 PHE A 12 3.979 -11.134 -0.617 1.00 0.00 C ATOM 150 CE2 PHE A 12 4.775 -10.249 -2.692 1.00 0.00 C ATOM 151 CZ PHE A 12 4.870 -11.177 -1.673 1.00 0.00 C ATOM 0 H PHE A 12 0.262 -6.272 -1.161 1.00 0.00 H new ATOM 0 HA PHE A 12 1.610 -8.112 0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.851 -8.636 -1.734 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.986 -7.464 -2.375 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.303 -10.134 0.245 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.719 -8.557 -3.453 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.051 -11.858 0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.470 -10.280 -3.518 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.639 -11.935 -1.701 1.00 0.00 H new ATOM 161 N THR A 13 3.243 -5.520 -0.677 1.00 0.00 N ATOM 162 CA THR A 13 4.451 -4.710 -0.541 1.00 0.00 C ATOM 163 C THR A 13 4.449 -3.940 0.779 1.00 0.00 C ATOM 164 O THR A 13 5.441 -3.316 1.156 1.00 0.00 O ATOM 165 CB THR A 13 4.611 -3.720 -1.723 1.00 0.00 C ATOM 166 OG1 THR A 13 5.853 -3.013 -1.620 1.00 0.00 O ATOM 167 CG2 THR A 13 3.471 -2.716 -1.760 1.00 0.00 C ATOM 0 H THR A 13 2.551 -5.139 -1.323 1.00 0.00 H new ATOM 0 HA THR A 13 5.298 -5.397 -0.551 1.00 0.00 H new ATOM 0 HB THR A 13 4.596 -4.305 -2.643 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.694 -2.127 -1.232 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.612 -2.036 -2.600 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.525 -3.244 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.457 -2.147 -0.831 1.00 0.00 H new ATOM 175 N GLU A 14 3.327 -3.990 1.478 1.00 0.00 N ATOM 176 CA GLU A 14 3.184 -3.300 2.753 1.00 0.00 C ATOM 177 C GLU A 14 4.169 -3.845 3.778 1.00 0.00 C ATOM 178 O GLU A 14 4.891 -3.084 4.417 1.00 0.00 O ATOM 179 CB GLU A 14 1.745 -3.428 3.246 1.00 0.00 C ATOM 180 CG GLU A 14 1.436 -2.664 4.519 1.00 0.00 C ATOM 181 CD GLU A 14 0.004 -2.175 4.541 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.893 -2.961 4.173 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.222 -1.004 4.913 1.00 0.00 O ATOM 0 H GLU A 14 2.497 -4.504 1.183 1.00 0.00 H new ATOM 0 HA GLU A 14 3.412 -2.243 2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.075 -3.081 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.525 -4.483 3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.615 -3.306 5.382 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.113 -1.814 4.607 1.00 0.00 H new ATOM 190 N VAL A 15 4.221 -5.165 3.910 1.00 0.00 N ATOM 191 CA VAL A 15 5.146 -5.797 4.846 1.00 0.00 C ATOM 192 C VAL A 15 6.592 -5.626 4.390 1.00 0.00 C ATOM 193 O VAL A 15 7.523 -5.752 5.182 1.00 0.00 O ATOM 194 CB VAL A 15 4.845 -7.299 5.045 1.00 0.00 C ATOM 195 CG1 VAL A 15 3.505 -7.489 5.736 1.00 0.00 C ATOM 196 CG2 VAL A 15 4.874 -8.045 3.718 1.00 0.00 C ATOM 0 H VAL A 15 3.638 -5.816 3.385 1.00 0.00 H new ATOM 0 HA VAL A 15 5.005 -5.293 5.802 1.00 0.00 H new ATOM 0 HB VAL A 15 5.625 -7.716 5.682 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.311 -8.554 5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.526 -7.001 6.711 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.716 -7.049 5.127 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.659 -9.100 3.889 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.123 -7.625 3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.861 -7.945 3.266 1.00 0.00 H new ATOM 206 N ILE A 16 6.767 -5.330 3.107 1.00 0.00 N ATOM 207 CA ILE A 16 8.090 -5.128 2.542 1.00 0.00 C ATOM 208 C ILE A 16 8.619 -3.757 2.931 1.00 0.00 C ATOM 209 O ILE A 16 9.804 -3.579 3.209 1.00 0.00 O ATOM 210 CB ILE A 16 8.075 -5.267 1.001 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.493 -6.626 0.591 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.475 -5.091 0.426 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.261 -7.812 1.135 1.00 0.00 C ATOM 0 H ILE A 16 6.004 -5.225 2.439 1.00 0.00 H new ATOM 0 HA ILE A 16 8.746 -5.900 2.945 1.00 0.00 H new ATOM 0 HB ILE A 16 7.440 -4.480 0.595 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.460 -6.686 0.934 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.472 -6.688 -0.497 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.438 -5.193 -0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.853 -4.102 0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.137 -5.852 0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.788 -8.736 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.288 -7.778 0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.261 -7.777 2.224 1.00 0.00 H new ATOM 225 N GLY A 17 7.718 -2.796 2.950 1.00 0.00 N ATOM 226 CA GLY A 17 8.080 -1.440 3.305 1.00 0.00 C ATOM 227 C GLY A 17 7.099 -0.422 2.764 1.00 0.00 C ATOM 228 O GLY A 17 7.498 0.600 2.216 1.00 0.00 O ATOM 0 H GLY A 17 6.732 -2.929 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.130 -1.352 4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.076 -1.220 2.922 1.00 0.00 H new ATOM 232 N CYS A 18 5.815 -0.703 2.920 1.00 0.00 N ATOM 233 CA CYS A 18 4.772 0.196 2.443 1.00 0.00 C ATOM 234 C CYS A 18 3.661 0.322 3.472 1.00 0.00 C ATOM 235 O CYS A 18 3.655 -0.382 4.478 1.00 0.00 O ATOM 236 CB CYS A 18 4.192 -0.306 1.116 1.00 0.00 C ATOM 237 SG CYS A 18 5.282 -0.078 -0.324 1.00 0.00 S ATOM 0 H CYS A 18 5.468 -1.548 3.374 1.00 0.00 H new ATOM 0 HA CYS A 18 5.220 1.177 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.960 -1.366 1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.251 0.211 0.928 1.00 0.00 H new ATOM 242 N SER A 19 2.730 1.226 3.220 1.00 0.00 N ATOM 243 CA SER A 19 1.611 1.453 4.120 1.00 0.00 C ATOM 244 C SER A 19 0.380 1.895 3.335 1.00 0.00 C ATOM 245 O SER A 19 0.467 2.770 2.468 1.00 0.00 O ATOM 246 CB SER A 19 1.978 2.516 5.161 1.00 0.00 C ATOM 247 OG SER A 19 3.164 2.164 5.855 1.00 0.00 O ATOM 0 H SER A 19 2.727 1.820 2.391 1.00 0.00 H new ATOM 0 HA SER A 19 1.383 0.519 4.633 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.113 3.479 4.669 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.159 2.632 5.871 1.00 0.00 H new ATOM 0 HG SER A 19 3.377 2.859 6.512 1.00 0.00 H new ATOM 253 N CYS A 20 -0.755 1.273 3.630 1.00 0.00 N ATOM 254 CA CYS A 20 -2.009 1.585 2.954 1.00 0.00 C ATOM 255 C CYS A 20 -2.430 3.026 3.235 1.00 0.00 C ATOM 256 O CYS A 20 -2.440 3.471 4.386 1.00 0.00 O ATOM 257 CB CYS A 20 -3.107 0.612 3.402 1.00 0.00 C ATOM 258 SG CYS A 20 -4.765 0.999 2.744 1.00 0.00 S ATOM 0 H CYS A 20 -0.833 0.544 4.339 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.859 1.476 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.832 -0.396 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.152 0.610 4.491 1.00 0.00 H new ATOM 263 N LYS A 21 -2.763 3.762 2.183 1.00 0.00 N ATOM 264 CA LYS A 21 -3.166 5.149 2.325 1.00 0.00 C ATOM 265 C LYS A 21 -4.229 5.512 1.290 1.00 0.00 C ATOM 266 O LYS A 21 -3.983 5.469 0.089 1.00 0.00 O ATOM 267 CB LYS A 21 -1.936 6.055 2.183 1.00 0.00 C ATOM 268 CG LYS A 21 -2.234 7.535 2.337 1.00 0.00 C ATOM 269 CD LYS A 21 -2.722 7.873 3.736 1.00 0.00 C ATOM 270 CE LYS A 21 -3.232 9.303 3.809 1.00 0.00 C ATOM 271 NZ LYS A 21 -2.250 10.274 3.257 1.00 0.00 N ATOM 0 H LYS A 21 -2.761 3.419 1.223 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.603 5.294 3.313 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.197 5.765 2.929 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.485 5.886 1.205 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.335 8.111 2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.988 7.831 1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.518 7.185 4.023 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.910 7.737 4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.169 9.382 3.258 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.450 9.558 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.549 11.242 3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.313 10.092 3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.201 10.168 2.224 1.00 0.00 H new ATOM 285 N ASN A 22 -5.417 5.861 1.783 1.00 0.00 N ATOM 286 CA ASN A 22 -6.564 6.226 0.942 1.00 0.00 C ATOM 287 C ASN A 22 -6.741 5.278 -0.245 1.00 0.00 C ATOM 288 O ASN A 22 -6.878 5.716 -1.394 1.00 0.00 O ATOM 289 CB ASN A 22 -6.542 7.705 0.479 1.00 0.00 C ATOM 290 CG ASN A 22 -5.231 8.173 -0.137 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.332 8.634 0.567 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.117 8.063 -1.452 1.00 0.00 N ATOM 0 H ASN A 22 -5.615 5.900 2.783 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.436 6.116 1.586 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.340 7.853 -0.249 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.770 8.340 1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.261 8.366 -1.917 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.885 7.676 -2.000 1.00 0.00 H new ATOM 299 N LYS A 23 -6.760 3.972 0.064 1.00 0.00 N ATOM 300 CA LYS A 23 -6.955 2.901 -0.927 1.00 0.00 C ATOM 301 C LYS A 23 -5.679 2.560 -1.717 1.00 0.00 C ATOM 302 O LYS A 23 -5.629 1.541 -2.405 1.00 0.00 O ATOM 303 CB LYS A 23 -8.129 3.258 -1.866 1.00 0.00 C ATOM 304 CG LYS A 23 -8.206 2.451 -3.152 1.00 0.00 C ATOM 305 CD LYS A 23 -9.318 2.951 -4.064 1.00 0.00 C ATOM 306 CE LYS A 23 -9.132 4.419 -4.426 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.829 4.666 -5.105 1.00 0.00 N ATOM 0 H LYS A 23 -6.640 3.626 1.016 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.203 1.994 -0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.062 3.127 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.057 4.315 -2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.252 2.509 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.375 1.401 -2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.339 2.352 -4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.281 2.817 -3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.946 4.738 -5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.190 5.025 -3.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.800 5.645 -5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.052 4.516 -4.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.725 4.010 -5.905 1.00 0.00 H new ATOM 321 N VAL A 24 -4.641 3.376 -1.620 1.00 0.00 N ATOM 322 CA VAL A 24 -3.404 3.082 -2.340 1.00 0.00 C ATOM 323 C VAL A 24 -2.221 2.996 -1.375 1.00 0.00 C ATOM 324 O VAL A 24 -2.013 3.878 -0.553 1.00 0.00 O ATOM 325 CB VAL A 24 -3.103 4.138 -3.427 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.017 3.639 -4.371 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.359 4.502 -4.204 1.00 0.00 C ATOM 0 H VAL A 24 -4.625 4.230 -1.063 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.546 2.118 -2.829 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.744 5.039 -2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.818 4.396 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.105 3.444 -3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.349 2.720 -4.854 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.115 5.247 -4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.759 3.611 -4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.104 4.910 -3.521 1.00 0.00 H new ATOM 337 N CYS A 25 -1.450 1.928 -1.475 1.00 0.00 N ATOM 338 CA CYS A 25 -0.298 1.748 -0.603 1.00 0.00 C ATOM 339 C CYS A 25 0.881 2.608 -1.054 1.00 0.00 C ATOM 340 O CYS A 25 1.255 2.611 -2.234 1.00 0.00 O ATOM 341 CB CYS A 25 0.080 0.269 -0.523 1.00 0.00 C ATOM 342 SG CYS A 25 -0.877 -0.629 0.742 1.00 0.00 S ATOM 0 H CYS A 25 -1.597 1.175 -2.147 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.569 2.082 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.082 -0.197 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.143 0.181 -0.300 1.00 0.00 H new ATOM 347 N TYR A 26 1.445 3.351 -0.105 1.00 0.00 N ATOM 348 CA TYR A 26 2.567 4.245 -0.371 1.00 0.00 C ATOM 349 C TYR A 26 3.716 4.000 0.603 1.00 0.00 C ATOM 350 O TYR A 26 3.513 3.503 1.709 1.00 0.00 O ATOM 351 CB TYR A 26 2.134 5.713 -0.245 1.00 0.00 C ATOM 352 CG TYR A 26 1.445 6.287 -1.467 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.302 5.705 -1.994 1.00 0.00 C ATOM 354 CD2 TYR A 26 1.943 7.424 -2.088 1.00 0.00 C ATOM 355 CE1 TYR A 26 -0.320 6.237 -3.106 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.326 7.961 -3.199 1.00 0.00 C ATOM 357 CZ TYR A 26 0.195 7.363 -3.705 1.00 0.00 C ATOM 358 OH TYR A 26 -0.421 7.889 -4.816 1.00 0.00 O ATOM 0 H TYR A 26 1.137 3.350 0.868 1.00 0.00 H new ATOM 0 HA TYR A 26 2.903 4.039 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.463 5.806 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.014 6.318 -0.026 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.108 4.822 -1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.830 7.897 -1.694 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -1.209 5.770 -3.504 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.729 8.846 -3.669 1.00 0.00 H new ATOM 0 HH TYR A 26 0.068 8.684 -5.116 1.00 0.00 H new ATOM 368 N LEU A 27 4.912 4.395 0.187 1.00 0.00 N ATOM 369 CA LEU A 27 6.103 4.280 1.005 1.00 0.00 C ATOM 370 C LEU A 27 6.824 5.620 0.984 1.00 0.00 C ATOM 371 O LEU A 27 7.376 6.024 -0.034 1.00 0.00 O ATOM 372 CB LEU A 27 7.035 3.144 0.527 1.00 0.00 C ATOM 373 CG LEU A 27 7.847 3.381 -0.757 1.00 0.00 C ATOM 374 CD1 LEU A 27 9.028 2.425 -0.814 1.00 0.00 C ATOM 375 CD2 LEU A 27 6.989 3.211 -1.998 1.00 0.00 C ATOM 0 H LEU A 27 5.080 4.805 -0.732 1.00 0.00 H new ATOM 0 HA LEU A 27 5.810 4.022 2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.736 2.924 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.428 2.251 0.380 1.00 0.00 H new ATOM 0 HG LEU A 27 8.210 4.408 -0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.596 2.602 -1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.671 2.589 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.665 1.397 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.596 3.386 -2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.587 2.198 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.167 3.927 -1.973 1.00 0.00 H new ATOM 387 N ASN A 28 6.769 6.329 2.101 1.00 0.00 N ATOM 388 CA ASN A 28 7.387 7.652 2.211 1.00 0.00 C ATOM 389 C ASN A 28 6.834 8.579 1.123 1.00 0.00 C ATOM 390 O ASN A 28 7.579 9.288 0.451 1.00 0.00 O ATOM 391 CB ASN A 28 8.919 7.544 2.114 1.00 0.00 C ATOM 392 CG ASN A 28 9.656 8.783 2.610 1.00 0.00 C ATOM 393 OD1 ASN A 28 8.925 9.781 3.094 1.00 0.00 O flip ATOM 394 ND2 ASN A 28 10.882 8.839 2.569 1.00 0.00 N flip ATOM 0 H ASN A 28 6.302 6.013 2.951 1.00 0.00 H new ATOM 0 HA ASN A 28 7.143 8.076 3.185 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.250 6.680 2.691 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.196 7.359 1.076 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.416 8.056 2.192 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.366 9.668 2.912 1.00 0.00 H new ATOM 401 N SER A 29 5.507 8.541 0.965 1.00 0.00 N ATOM 402 CA SER A 29 4.786 9.352 -0.026 1.00 0.00 C ATOM 403 C SER A 29 5.005 8.854 -1.461 1.00 0.00 C ATOM 404 O SER A 29 4.513 9.456 -2.414 1.00 0.00 O ATOM 405 CB SER A 29 5.171 10.830 0.097 1.00 0.00 C ATOM 406 OG SER A 29 4.915 11.311 1.408 1.00 0.00 O ATOM 0 H SER A 29 4.898 7.944 1.524 1.00 0.00 H new ATOM 0 HA SER A 29 3.723 9.246 0.191 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.227 10.956 -0.142 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.608 11.418 -0.627 1.00 0.00 H new ATOM 0 HG SER A 29 5.169 12.256 1.465 1.00 0.00 H new ATOM 412 N ILE A 30 5.720 7.747 -1.610 1.00 0.00 N ATOM 413 CA ILE A 30 5.974 7.170 -2.924 1.00 0.00 C ATOM 414 C ILE A 30 4.956 6.065 -3.210 1.00 0.00 C ATOM 415 O ILE A 30 4.658 5.258 -2.339 1.00 0.00 O ATOM 416 CB ILE A 30 7.405 6.593 -3.015 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.435 7.678 -2.682 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.666 6.018 -4.403 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.860 7.169 -2.619 1.00 0.00 C ATOM 0 H ILE A 30 6.135 7.229 -0.835 1.00 0.00 H new ATOM 0 HA ILE A 30 5.877 7.962 -3.666 1.00 0.00 H new ATOM 0 HB ILE A 30 7.500 5.786 -2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.374 8.467 -3.432 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.177 8.129 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.679 5.617 -4.446 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.951 5.221 -4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.555 6.805 -5.149 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.531 7.994 -2.379 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.938 6.401 -1.849 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.138 6.745 -3.584 1.00 0.00 H new ATOM 431 N SER A 31 4.416 6.036 -4.418 1.00 0.00 N ATOM 432 CA SER A 31 3.434 5.028 -4.789 1.00 0.00 C ATOM 433 C SER A 31 4.077 3.645 -4.867 1.00 0.00 C ATOM 434 O SER A 31 5.073 3.450 -5.563 1.00 0.00 O ATOM 435 CB SER A 31 2.808 5.397 -6.135 1.00 0.00 C ATOM 436 OG SER A 31 2.398 6.754 -6.145 1.00 0.00 O ATOM 0 H SER A 31 4.641 6.699 -5.159 1.00 0.00 H new ATOM 0 HA SER A 31 2.658 4.996 -4.025 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.528 5.224 -6.935 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.951 4.752 -6.332 1.00 0.00 H new ATOM 0 HG SER A 31 1.882 6.946 -5.334 1.00 0.00 H new