USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Set 1.1: A 10 HYP OD1 : rot 38:sc= 0.18 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.0578 K(o=0.24,f=-3.3!) USER MOD Single : A 1 ALA N :NH3+ 132:sc= 0.0437 (180deg=0) USER MOD Single : A 3 SER OG : rot 104:sc= 0.965 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.014) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= 0.0427 (180deg=-0.286) USER MOD Single : A 31 HIS : no HD1:sc=-0.00921 X(o=-0.0092,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.074 9.412 1.258 1.00 0.00 N ATOM 2 CA ALA A 1 7.428 8.106 1.883 1.00 0.00 C ATOM 3 C ALA A 1 8.657 7.530 1.173 1.00 0.00 C ATOM 4 O ALA A 1 8.786 7.663 -0.028 1.00 0.00 O ATOM 5 CB ALA A 1 6.254 7.122 1.751 1.00 0.00 C ATOM 0 H1 ALA A 1 6.054 9.435 1.056 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.315 10.186 1.910 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.605 9.528 0.371 1.00 0.00 H new ATOM 0 HA ALA A 1 7.645 8.259 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.523 6.171 2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.377 7.532 2.252 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.028 6.964 0.696 1.00 0.00 H new ATOM 13 N CYS A 2 9.511 6.911 1.949 1.00 0.00 N ATOM 14 CA CYS A 2 10.771 6.284 1.432 1.00 0.00 C ATOM 15 C CYS A 2 10.530 5.314 0.257 1.00 0.00 C ATOM 16 O CYS A 2 9.406 5.022 -0.102 1.00 0.00 O ATOM 17 CB CYS A 2 11.435 5.534 2.594 1.00 0.00 C ATOM 18 SG CYS A 2 10.427 4.299 3.452 1.00 0.00 S ATOM 0 H CYS A 2 9.383 6.810 2.956 1.00 0.00 H new ATOM 0 HA CYS A 2 11.411 7.078 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.327 5.038 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.768 6.269 3.327 1.00 0.00 H new ATOM 23 N SER A 3 11.619 4.844 -0.296 1.00 0.00 N ATOM 24 CA SER A 3 11.559 3.893 -1.452 1.00 0.00 C ATOM 25 C SER A 3 11.802 2.475 -0.937 1.00 0.00 C ATOM 26 O SER A 3 12.539 2.301 0.011 1.00 0.00 O ATOM 27 CB SER A 3 12.642 4.267 -2.465 1.00 0.00 C ATOM 28 OG SER A 3 12.085 5.334 -3.216 1.00 0.00 O ATOM 0 H SER A 3 12.563 5.082 0.008 1.00 0.00 H new ATOM 0 HA SER A 3 10.582 3.945 -1.933 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.561 4.573 -1.966 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.893 3.422 -3.106 1.00 0.00 H new ATOM 0 HG SER A 3 12.488 6.180 -2.930 1.00 0.00 H new ATOM 34 N GLY A 4 11.184 1.515 -1.575 1.00 0.00 N ATOM 35 CA GLY A 4 11.351 0.088 -1.158 1.00 0.00 C ATOM 36 C GLY A 4 12.448 -0.560 -2.004 1.00 0.00 C ATOM 37 O GLY A 4 12.948 0.043 -2.935 1.00 0.00 O ATOM 0 H GLY A 4 10.566 1.658 -2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.611 0.034 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.412 -0.452 -1.283 1.00 0.00 H new ATOM 41 N ARG A 5 12.794 -1.776 -1.662 1.00 0.00 N ATOM 42 CA ARG A 5 13.857 -2.492 -2.429 1.00 0.00 C ATOM 43 C ARG A 5 13.340 -2.834 -3.833 1.00 0.00 C ATOM 44 O ARG A 5 12.760 -3.879 -4.066 1.00 0.00 O ATOM 45 CB ARG A 5 14.249 -3.773 -1.663 1.00 0.00 C ATOM 46 CG ARG A 5 15.704 -4.136 -2.044 1.00 0.00 C ATOM 47 CD ARG A 5 15.734 -5.326 -3.010 1.00 0.00 C ATOM 48 NE ARG A 5 15.417 -6.553 -2.222 1.00 0.00 N ATOM 49 CZ ARG A 5 14.708 -7.522 -2.736 1.00 0.00 C ATOM 50 NH1 ARG A 5 13.548 -7.268 -3.282 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.198 -8.728 -2.681 1.00 0.00 N ATOM 0 H ARG A 5 12.388 -2.301 -0.888 1.00 0.00 H new ATOM 0 HA ARG A 5 14.737 -1.857 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.166 -3.614 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.574 -4.590 -1.918 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.189 -3.276 -2.505 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.271 -4.378 -1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 5 15.008 -5.187 -3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.714 -5.414 -3.479 1.00 0.00 H new ATOM 0 HE ARG A 5 15.760 -6.636 -1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.195 -6.311 -3.307 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.996 -8.026 -3.683 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.107 -8.890 -2.247 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.673 -9.510 -3.072 1.00 0.00 H new ATOM 65 N GLY A 6 13.594 -1.905 -4.714 1.00 0.00 N ATOM 66 CA GLY A 6 13.178 -2.022 -6.143 1.00 0.00 C ATOM 67 C GLY A 6 12.966 -0.627 -6.754 1.00 0.00 C ATOM 68 O GLY A 6 12.744 -0.517 -7.944 1.00 0.00 O ATOM 0 H GLY A 6 14.089 -1.041 -4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.939 -2.562 -6.707 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.257 -2.601 -6.214 1.00 0.00 H new ATOM 72 N SER A 7 13.037 0.384 -5.920 1.00 0.00 N ATOM 73 CA SER A 7 12.858 1.805 -6.357 1.00 0.00 C ATOM 74 C SER A 7 14.129 2.562 -5.955 1.00 0.00 C ATOM 75 O SER A 7 14.708 2.258 -4.932 1.00 0.00 O ATOM 76 CB SER A 7 11.637 2.399 -5.644 1.00 0.00 C ATOM 77 OG SER A 7 10.535 1.686 -6.184 1.00 0.00 O ATOM 0 H SER A 7 13.218 0.278 -4.922 1.00 0.00 H new ATOM 0 HA SER A 7 12.697 1.877 -7.433 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.705 2.269 -4.564 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.549 3.469 -5.831 1.00 0.00 H new ATOM 0 HG SER A 7 9.705 2.008 -5.775 1.00 0.00 H new ATOM 83 N ARG A 8 14.531 3.518 -6.757 1.00 0.00 N ATOM 84 CA ARG A 8 15.763 4.311 -6.448 1.00 0.00 C ATOM 85 C ARG A 8 15.493 5.442 -5.449 1.00 0.00 C ATOM 86 O ARG A 8 14.407 5.563 -4.916 1.00 0.00 O ATOM 87 CB ARG A 8 16.303 4.903 -7.756 1.00 0.00 C ATOM 88 CG ARG A 8 15.258 5.850 -8.384 1.00 0.00 C ATOM 89 CD ARG A 8 14.816 5.305 -9.748 1.00 0.00 C ATOM 90 NE ARG A 8 13.827 6.264 -10.318 1.00 0.00 N ATOM 91 CZ ARG A 8 12.550 6.062 -10.140 1.00 0.00 C ATOM 92 NH1 ARG A 8 11.978 6.514 -9.057 1.00 0.00 N ATOM 93 NH2 ARG A 8 11.887 5.413 -11.056 1.00 0.00 N ATOM 0 H ARG A 8 14.055 3.785 -7.619 1.00 0.00 H new ATOM 0 HA ARG A 8 16.491 3.642 -5.989 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.228 5.447 -7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.544 4.101 -8.454 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.396 5.945 -7.723 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.681 6.848 -8.501 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.673 5.198 -10.413 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.371 4.316 -9.639 1.00 0.00 H new ATOM 0 HE ARG A 8 14.148 7.076 -10.846 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.528 7.018 -8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.981 6.363 -8.906 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.367 5.075 -11.890 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.888 5.243 -10.939 1.00 0.00 H new ATOM 107 N CYS A 9 16.515 6.236 -5.240 1.00 0.00 N ATOM 108 CA CYS A 9 16.431 7.385 -4.303 1.00 0.00 C ATOM 109 C CYS A 9 16.564 8.740 -5.045 1.00 0.00 C ATOM 110 O CYS A 9 17.306 8.832 -6.005 1.00 0.00 O ATOM 111 CB CYS A 9 17.548 7.265 -3.262 1.00 0.00 C ATOM 112 SG CYS A 9 19.246 7.570 -3.809 1.00 0.00 S ATOM 0 H CYS A 9 17.422 6.128 -5.693 1.00 0.00 H new ATOM 0 HA CYS A 9 15.454 7.361 -3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.327 7.960 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.507 6.261 -2.841 1.00 0.00 H new HETATM 117 N HYP A 10 15.849 9.748 -4.587 1.00 0.00 N HETATM 118 CA HYP A 10 14.755 9.598 -3.596 1.00 0.00 C HETATM 119 C HYP A 10 13.488 8.976 -4.254 1.00 0.00 C HETATM 120 O HYP A 10 13.502 8.706 -5.440 1.00 0.00 O HETATM 121 CB HYP A 10 14.489 10.997 -3.047 1.00 0.00 C HETATM 122 CG HYP A 10 15.323 11.980 -3.931 1.00 0.00 C HETATM 123 CD HYP A 10 16.067 11.159 -5.003 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.337 12.478 -3.067 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.128 11.408 -5.032 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.668 11.348 -6.000 1.00 0.00 H new HETATM 0 HG HYP A 10 14.696 12.748 -4.383 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.643 11.760 -2.474 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.427 11.238 -3.094 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.786 11.067 -2.001 1.00 0.00 H new HETATM 0 HA HYP A 10 15.031 8.917 -2.791 1.00 0.00 H new HETATM 132 N HYP A 11 12.436 8.758 -3.488 1.00 0.00 N HETATM 133 CA HYP A 11 12.420 8.896 -2.001 1.00 0.00 C HETATM 134 C HYP A 11 13.553 8.075 -1.392 1.00 0.00 C HETATM 135 O HYP A 11 13.725 6.932 -1.767 1.00 0.00 O HETATM 136 CB HYP A 11 11.050 8.411 -1.548 1.00 0.00 C HETATM 137 CG HYP A 11 10.215 8.130 -2.829 1.00 0.00 C HETATM 138 CD HYP A 11 11.125 8.343 -4.057 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.249 9.172 -2.874 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.722 9.108 -4.721 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.219 7.429 -4.643 1.00 0.00 H new HETATM 0 HG HYP A 11 9.788 7.127 -2.826 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.682 9.059 -3.665 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.142 7.509 -0.943 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.562 9.162 -0.928 1.00 0.00 H new HETATM 0 HA HYP A 11 12.579 9.924 -1.677 1.00 0.00 H new ATOM 147 N GLN A 12 14.293 8.677 -0.489 1.00 0.00 N ATOM 148 CA GLN A 12 15.433 7.965 0.171 1.00 0.00 C ATOM 149 C GLN A 12 14.986 6.560 0.555 1.00 0.00 C ATOM 150 O GLN A 12 13.941 6.399 1.153 1.00 0.00 O ATOM 151 CB GLN A 12 15.866 8.771 1.427 1.00 0.00 C ATOM 152 CG GLN A 12 17.261 9.398 1.190 1.00 0.00 C ATOM 153 CD GLN A 12 17.175 10.470 0.090 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.036 10.173 -1.080 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.250 11.730 0.415 1.00 0.00 N ATOM 0 H GLN A 12 14.154 9.639 -0.180 1.00 0.00 H new ATOM 0 HA GLN A 12 16.283 7.886 -0.507 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.137 9.553 1.638 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.894 8.117 2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.631 9.842 2.114 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.972 8.624 0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.367 11.999 1.392 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.192 12.447 -0.308 1.00 0.00 H new ATOM 164 N CYS A 13 15.782 5.586 0.194 1.00 0.00 N ATOM 165 CA CYS A 13 15.417 4.181 0.522 1.00 0.00 C ATOM 166 C CYS A 13 15.129 4.020 2.016 1.00 0.00 C ATOM 167 O CYS A 13 15.839 4.538 2.857 1.00 0.00 O ATOM 168 CB CYS A 13 16.558 3.261 0.110 1.00 0.00 C ATOM 169 SG CYS A 13 17.569 3.717 -1.319 1.00 0.00 S ATOM 0 H CYS A 13 16.661 5.704 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 13 14.511 3.917 -0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.224 3.157 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.134 2.276 -0.086 1.00 0.00 H new ATOM 174 N CYS A 14 14.073 3.295 2.268 1.00 0.00 N ATOM 175 CA CYS A 14 13.610 3.013 3.657 1.00 0.00 C ATOM 176 C CYS A 14 14.717 2.402 4.525 1.00 0.00 C ATOM 177 O CYS A 14 15.735 1.972 4.019 1.00 0.00 O ATOM 178 CB CYS A 14 12.413 2.055 3.579 1.00 0.00 C ATOM 179 SG CYS A 14 11.004 2.576 2.571 1.00 0.00 S ATOM 0 H CYS A 14 13.493 2.873 1.543 1.00 0.00 H new ATOM 0 HA CYS A 14 13.325 3.954 4.127 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.769 1.099 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.056 1.877 4.593 1.00 0.00 H new ATOM 184 N MET A 15 14.473 2.389 5.812 1.00 0.00 N ATOM 185 CA MET A 15 15.460 1.827 6.780 1.00 0.00 C ATOM 186 C MET A 15 15.901 0.412 6.376 1.00 0.00 C ATOM 187 O MET A 15 15.082 -0.446 6.111 1.00 0.00 O ATOM 188 CB MET A 15 14.809 1.805 8.179 1.00 0.00 C ATOM 189 CG MET A 15 15.873 1.513 9.252 1.00 0.00 C ATOM 190 SD MET A 15 15.352 1.646 10.982 1.00 0.00 S ATOM 191 CE MET A 15 15.684 3.411 11.222 1.00 0.00 C ATOM 0 H MET A 15 13.619 2.750 6.237 1.00 0.00 H new ATOM 0 HA MET A 15 16.352 2.453 6.786 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.331 2.763 8.381 1.00 0.00 H new ATOM 0 HB3 MET A 15 14.028 1.045 8.214 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.251 0.504 9.088 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.708 2.196 9.096 1.00 0.00 H new ATOM 0 HE1 MET A 15 15.424 3.695 12.242 1.00 0.00 H new ATOM 0 HE2 MET A 15 16.742 3.609 11.048 1.00 0.00 H new ATOM 0 HE3 MET A 15 15.086 3.992 10.520 1.00 0.00 H new ATOM 201 N GLY A 16 17.198 0.237 6.344 1.00 0.00 N ATOM 202 CA GLY A 16 17.805 -1.065 5.974 1.00 0.00 C ATOM 203 C GLY A 16 18.305 -1.042 4.527 1.00 0.00 C ATOM 204 O GLY A 16 19.224 -1.762 4.196 1.00 0.00 O ATOM 0 H GLY A 16 17.875 0.967 6.566 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.634 -1.289 6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.071 -1.861 6.097 1.00 0.00 H new ATOM 208 N LEU A 17 17.698 -0.223 3.704 1.00 0.00 N ATOM 209 CA LEU A 17 18.113 -0.131 2.275 1.00 0.00 C ATOM 210 C LEU A 17 19.216 0.912 2.040 1.00 0.00 C ATOM 211 O LEU A 17 19.468 1.773 2.859 1.00 0.00 O ATOM 212 CB LEU A 17 16.921 0.270 1.384 1.00 0.00 C ATOM 213 CG LEU A 17 15.713 -0.696 1.426 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.631 -0.173 0.469 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.081 -2.139 1.030 1.00 0.00 C ATOM 0 H LEU A 17 16.926 0.390 3.966 1.00 0.00 H new ATOM 0 HA LEU A 17 18.490 -1.121 2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.583 1.262 1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.268 0.348 0.354 1.00 0.00 H new ATOM 0 HG LEU A 17 15.355 -0.728 2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.773 -0.845 0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.319 0.823 0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.032 -0.126 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.192 -2.768 1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.476 -2.148 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.836 -2.523 1.716 1.00 0.00 H new ATOM 227 N ARG A 18 19.827 0.765 0.894 1.00 0.00 N ATOM 228 CA ARG A 18 20.926 1.650 0.421 1.00 0.00 C ATOM 229 C ARG A 18 20.646 1.880 -1.061 1.00 0.00 C ATOM 230 O ARG A 18 20.241 0.974 -1.760 1.00 0.00 O ATOM 231 CB ARG A 18 22.306 0.982 0.563 1.00 0.00 C ATOM 232 CG ARG A 18 22.225 -0.542 0.733 1.00 0.00 C ATOM 233 CD ARG A 18 23.599 -1.179 0.378 1.00 0.00 C ATOM 234 NE ARG A 18 23.384 -2.580 -0.106 1.00 0.00 N ATOM 235 CZ ARG A 18 24.400 -3.376 -0.328 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.486 -2.913 -0.886 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.292 -4.627 0.019 1.00 0.00 N ATOM 0 H ARG A 18 19.592 0.024 0.233 1.00 0.00 H new ATOM 0 HA ARG A 18 20.953 2.568 1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.906 1.212 -0.318 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.823 1.410 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.952 -0.790 1.759 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.446 -0.949 0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.099 -0.589 -0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.249 -1.180 1.253 1.00 0.00 H new ATOM 0 HE ARG A 18 22.435 -2.918 -0.265 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.544 -1.929 -1.150 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.276 -3.535 -1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.432 -4.964 0.452 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.068 -5.270 -0.142 1.00 0.00 H new ATOM 251 N CYS A 19 20.880 3.093 -1.476 1.00 0.00 N ATOM 252 CA CYS A 19 20.651 3.487 -2.903 1.00 0.00 C ATOM 253 C CYS A 19 21.696 2.895 -3.871 1.00 0.00 C ATOM 254 O CYS A 19 22.795 3.406 -3.985 1.00 0.00 O ATOM 255 CB CYS A 19 20.670 5.026 -2.983 1.00 0.00 C ATOM 256 SG CYS A 19 19.944 5.788 -4.456 1.00 0.00 S ATOM 0 H CYS A 19 21.226 3.844 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 19 19.687 3.085 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.148 5.416 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.706 5.355 -2.909 1.00 0.00 H new ATOM 261 N GLY A 20 21.325 1.829 -4.542 1.00 0.00 N ATOM 262 CA GLY A 20 22.258 1.176 -5.513 1.00 0.00 C ATOM 263 C GLY A 20 22.204 1.904 -6.855 1.00 0.00 C ATOM 264 O GLY A 20 21.164 1.942 -7.483 1.00 0.00 O ATOM 0 H GLY A 20 20.412 1.382 -4.457 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.275 1.193 -5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.985 0.129 -5.646 1.00 0.00 H new ATOM 268 N ARG A 21 23.319 2.459 -7.257 1.00 0.00 N ATOM 269 CA ARG A 21 23.375 3.193 -8.555 1.00 0.00 C ATOM 270 C ARG A 21 23.105 2.260 -9.746 1.00 0.00 C ATOM 271 O ARG A 21 23.073 1.052 -9.604 1.00 0.00 O ATOM 272 CB ARG A 21 24.774 3.848 -8.696 1.00 0.00 C ATOM 273 CG ARG A 21 24.605 5.378 -8.756 1.00 0.00 C ATOM 274 CD ARG A 21 25.986 6.063 -8.702 1.00 0.00 C ATOM 275 NE ARG A 21 25.802 7.461 -8.208 1.00 0.00 N ATOM 276 CZ ARG A 21 25.676 7.689 -6.928 1.00 0.00 C ATOM 277 NH1 ARG A 21 24.494 7.596 -6.385 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.738 8.001 -6.238 1.00 0.00 N ATOM 0 H ARG A 21 24.197 2.434 -6.738 1.00 0.00 H new ATOM 0 HA ARG A 21 22.598 3.957 -8.559 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.406 3.571 -7.852 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.270 3.488 -9.598 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.086 5.659 -9.672 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.989 5.717 -7.923 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.656 5.513 -8.042 1.00 0.00 H new ATOM 0 HD3 ARG A 21 26.446 6.068 -9.690 1.00 0.00 H new ATOM 0 HE ARG A 21 25.775 8.237 -8.870 1.00 0.00 H new ATOM 0 HH11 ARG A 21 23.687 7.349 -6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.376 7.770 -5.387 1.00 0.00 H new ATOM 0 HH21 ARG A 21 27.646 8.063 -6.699 1.00 0.00 H new ATOM 0 HH22 ARG A 21 26.661 8.183 -5.237 1.00 0.00 H new ATOM 292 N GLY A 22 22.921 2.872 -10.886 1.00 0.00 N ATOM 293 CA GLY A 22 22.645 2.121 -12.146 1.00 0.00 C ATOM 294 C GLY A 22 21.770 2.987 -13.056 1.00 0.00 C ATOM 295 O GLY A 22 21.764 4.197 -12.938 1.00 0.00 O ATOM 0 H GLY A 22 22.951 3.885 -10.999 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.579 1.871 -12.648 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.141 1.181 -11.922 1.00 0.00 H new ATOM 299 N ASN A 23 21.057 2.340 -13.943 1.00 0.00 N ATOM 300 CA ASN A 23 20.164 3.079 -14.885 1.00 0.00 C ATOM 301 C ASN A 23 19.096 2.116 -15.455 1.00 0.00 C ATOM 302 O ASN A 23 19.420 1.302 -16.298 1.00 0.00 O ATOM 303 CB ASN A 23 21.023 3.669 -16.031 1.00 0.00 C ATOM 304 CG ASN A 23 20.159 4.617 -16.874 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.217 5.822 -16.732 1.00 0.00 O ATOM 306 ND2 ASN A 23 19.346 4.113 -17.760 1.00 0.00 N ATOM 0 H ASN A 23 21.056 1.326 -14.055 1.00 0.00 H new ATOM 0 HA ASN A 23 19.656 3.888 -14.360 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.879 4.206 -15.621 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.419 2.867 -16.655 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.765 4.730 -18.328 1.00 0.00 H new ATOM 0 HD22 ASN A 23 19.291 3.102 -17.885 1.00 0.00 H new ATOM 313 N PRO A 24 17.866 2.214 -14.997 1.00 0.00 N ATOM 314 CA PRO A 24 17.434 3.096 -13.876 1.00 0.00 C ATOM 315 C PRO A 24 18.019 2.616 -12.537 1.00 0.00 C ATOM 316 O PRO A 24 18.098 1.426 -12.296 1.00 0.00 O ATOM 317 CB PRO A 24 15.909 3.055 -13.876 1.00 0.00 C ATOM 318 CG PRO A 24 15.486 1.899 -14.825 1.00 0.00 C ATOM 319 CD PRO A 24 16.746 1.425 -15.580 1.00 0.00 C ATOM 0 HA PRO A 24 17.795 4.116 -14.006 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.528 2.886 -12.869 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.498 4.005 -14.218 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.050 1.078 -14.256 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.725 2.240 -15.527 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.906 0.355 -15.447 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.654 1.603 -16.651 1.00 0.00 H new ATOM 327 N GLN A 25 18.412 3.556 -11.712 1.00 0.00 N ATOM 328 CA GLN A 25 18.996 3.218 -10.368 1.00 0.00 C ATOM 329 C GLN A 25 17.964 2.414 -9.547 1.00 0.00 C ATOM 330 O GLN A 25 16.798 2.388 -9.893 1.00 0.00 O ATOM 331 CB GLN A 25 19.345 4.522 -9.614 1.00 0.00 C ATOM 332 CG GLN A 25 20.487 5.266 -10.330 1.00 0.00 C ATOM 333 CD GLN A 25 20.785 6.575 -9.589 1.00 0.00 C ATOM 334 OE1 GLN A 25 21.605 6.637 -8.691 1.00 0.00 O ATOM 335 NE2 GLN A 25 20.135 7.650 -9.940 1.00 0.00 N ATOM 0 H GLN A 25 18.354 4.555 -11.911 1.00 0.00 H new ATOM 0 HA GLN A 25 19.899 2.623 -10.504 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.465 5.163 -9.556 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.639 4.290 -8.590 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.380 4.641 -10.361 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.208 5.475 -11.363 1.00 0.00 H new ATOM 0 HE21 GLN A 25 19.446 7.607 -10.691 1.00 0.00 H new ATOM 0 HE22 GLN A 25 20.315 8.534 -9.463 1.00 0.00 H new ATOM 344 N LYS A 26 18.414 1.774 -8.493 1.00 0.00 N ATOM 345 CA LYS A 26 17.484 0.968 -7.637 1.00 0.00 C ATOM 346 C LYS A 26 18.067 0.694 -6.240 1.00 0.00 C ATOM 347 O LYS A 26 19.229 0.353 -6.126 1.00 0.00 O ATOM 348 CB LYS A 26 17.190 -0.375 -8.356 1.00 0.00 C ATOM 349 CG LYS A 26 15.712 -0.428 -8.782 1.00 0.00 C ATOM 350 CD LYS A 26 15.528 -1.365 -9.999 1.00 0.00 C ATOM 351 CE LYS A 26 15.437 -2.833 -9.531 1.00 0.00 C ATOM 352 NZ LYS A 26 14.009 -3.223 -9.370 1.00 0.00 N ATOM 0 H LYS A 26 19.387 1.775 -8.188 1.00 0.00 H new ATOM 0 HA LYS A 26 16.568 1.541 -7.494 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.833 -0.478 -9.230 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.417 -1.210 -7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.101 -0.779 -7.951 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.364 0.574 -9.032 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.624 -1.092 -10.544 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.364 -1.246 -10.688 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.922 -3.486 -10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.966 -2.957 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.947 -4.077 -8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.487 -2.448 -8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.595 -3.417 -10.304 1.00 0.00 H new ATOM 366 N CYS A 27 17.261 0.847 -5.214 1.00 0.00 N ATOM 367 CA CYS A 27 17.754 0.590 -3.836 1.00 0.00 C ATOM 368 C CYS A 27 17.803 -0.921 -3.593 1.00 0.00 C ATOM 369 O CYS A 27 17.007 -1.671 -4.127 1.00 0.00 O ATOM 370 CB CYS A 27 16.819 1.210 -2.780 1.00 0.00 C ATOM 371 SG CYS A 27 16.471 2.983 -2.848 1.00 0.00 S ATOM 0 H CYS A 27 16.286 1.139 -5.279 1.00 0.00 H new ATOM 0 HA CYS A 27 18.743 1.039 -3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.865 0.685 -2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.243 0.996 -1.799 1.00 0.00 H new ATOM 376 N ILE A 28 18.754 -1.301 -2.786 1.00 0.00 N ATOM 377 CA ILE A 28 18.978 -2.723 -2.407 1.00 0.00 C ATOM 378 C ILE A 28 19.035 -2.693 -0.877 1.00 0.00 C ATOM 379 O ILE A 28 18.738 -1.671 -0.293 1.00 0.00 O ATOM 380 CB ILE A 28 20.311 -3.214 -3.004 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.468 -2.275 -2.562 1.00 0.00 C ATOM 382 CG2 ILE A 28 20.181 -3.340 -4.548 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.738 -1.143 -3.530 1.00 0.00 C ATOM 0 H ILE A 28 19.414 -0.653 -2.356 1.00 0.00 H new ATOM 0 HA ILE A 28 18.205 -3.398 -2.774 1.00 0.00 H new ATOM 0 HB ILE A 28 20.552 -4.207 -2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.230 -1.856 -1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.377 -2.864 -2.444 1.00 0.00 H new ATOM 0 HG21 ILE A 28 21.126 -3.687 -4.966 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.393 -4.054 -4.790 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.932 -2.367 -4.973 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.558 -0.531 -3.154 1.00 0.00 H new ATOM 0 HD12 ILE A 28 22.008 -1.553 -4.503 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.843 -0.529 -3.630 1.00 0.00 H new ATOM 395 N GLY A 29 19.423 -3.779 -0.267 1.00 0.00 N ATOM 396 CA GLY A 29 19.499 -3.832 1.222 1.00 0.00 C ATOM 397 C GLY A 29 20.940 -3.913 1.705 1.00 0.00 C ATOM 398 O GLY A 29 21.714 -4.683 1.180 1.00 0.00 O ATOM 0 H GLY A 29 19.693 -4.641 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.022 -2.947 1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.943 -4.697 1.585 1.00 0.00 H new ATOM 402 N ALA A 30 21.265 -3.119 2.696 1.00 0.00 N ATOM 403 CA ALA A 30 22.653 -3.108 3.261 1.00 0.00 C ATOM 404 C ALA A 30 22.898 -4.487 3.875 1.00 0.00 C ATOM 405 O ALA A 30 23.945 -5.081 3.704 1.00 0.00 O ATOM 406 CB ALA A 30 22.751 -2.017 4.335 1.00 0.00 C ATOM 0 H ALA A 30 20.619 -2.469 3.144 1.00 0.00 H new ATOM 0 HA ALA A 30 23.397 -2.898 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.759 -2.004 4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.530 -1.047 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.034 -2.223 5.130 1.00 0.00 H new ATOM 412 N HIS A 31 21.885 -4.937 4.572 1.00 0.00 N ATOM 413 CA HIS A 31 21.929 -6.268 5.242 1.00 0.00 C ATOM 414 C HIS A 31 21.258 -7.275 4.287 1.00 0.00 C ATOM 415 O HIS A 31 20.540 -8.169 4.691 1.00 0.00 O ATOM 416 CB HIS A 31 21.171 -6.156 6.582 1.00 0.00 C ATOM 417 CG HIS A 31 21.549 -7.345 7.470 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.703 -7.521 8.025 1.00 0.00 N ATOM 419 CD2 HIS A 31 20.808 -8.444 7.867 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.695 -8.621 8.708 1.00 0.00 C ATOM 421 NE2 HIS A 31 21.536 -9.228 8.636 1.00 0.00 N ATOM 0 H HIS A 31 21.013 -4.425 4.706 1.00 0.00 H new ATOM 0 HA HIS A 31 22.945 -6.600 5.456 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.423 -5.219 7.080 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.095 -6.144 6.406 1.00 0.00 H new ATOM 0 HD2 HIS A 31 19.782 -8.632 7.587 1.00 0.00 H new ATOM 0 HE1 HIS A 31 23.540 -8.993 9.268 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.260 -10.107 9.075 1.00 0.00 H new HETATM 429 N CGU A 32 21.536 -7.071 3.022 1.00 0.00 N HETATM 430 CA CGU A 32 20.988 -7.931 1.934 1.00 0.00 C HETATM 431 C CGU A 32 22.033 -7.912 0.811 1.00 0.00 C HETATM 432 O CGU A 32 22.046 -7.028 -0.024 1.00 0.00 O HETATM 433 CB CGU A 32 19.626 -7.338 1.450 1.00 0.00 C HETATM 434 CG CGU A 32 18.631 -8.437 0.927 1.00 0.00 C HETATM 435 CD1 CGU A 32 17.216 -7.975 1.356 1.00 0.00 C HETATM 436 CD2 CGU A 32 18.899 -8.770 -0.565 1.00 0.00 C HETATM 437 OE11 CGU A 32 16.610 -7.264 0.566 1.00 0.00 O HETATM 438 OE21 CGU A 32 17.928 -8.887 -1.294 1.00 0.00 O HETATM 0 HG CGU A 32 18.767 -9.423 1.370 1.00 0.00 H new HETATM 0 HB3 CGU A 32 19.160 -6.795 2.272 1.00 0.00 H new HETATM 0 HB2 CGU A 32 19.812 -6.616 0.655 1.00 0.00 H new HETATM 0 HA CGU A 32 20.801 -8.953 2.263 1.00 0.00 H new HETATM 0 H CGU A 32 22.443 -6.619 2.907 1.00 0.00 H new ATOM 444 N ASP A 33 22.882 -8.903 0.841 1.00 0.00 N ATOM 445 CA ASP A 33 23.962 -9.032 -0.185 1.00 0.00 C ATOM 446 C ASP A 33 23.723 -10.337 -0.955 1.00 0.00 C ATOM 447 O ASP A 33 24.640 -11.081 -1.253 1.00 0.00 O ATOM 448 CB ASP A 33 25.330 -9.030 0.559 1.00 0.00 C ATOM 449 CG ASP A 33 26.350 -8.218 -0.260 1.00 0.00 C ATOM 450 OD1 ASP A 33 26.201 -7.005 -0.243 1.00 0.00 O ATOM 451 OD2 ASP A 33 27.210 -8.850 -0.854 1.00 0.00 O ATOM 0 H ASP A 33 22.874 -9.642 1.544 1.00 0.00 H new ATOM 0 HA ASP A 33 23.962 -8.209 -0.899 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.216 -8.597 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.685 -10.051 0.695 1.00 0.00 H new ATOM 456 N VAL A 34 22.469 -10.561 -1.256 1.00 0.00 N ATOM 457 CA VAL A 34 22.049 -11.786 -2.003 1.00 0.00 C ATOM 458 C VAL A 34 20.746 -11.503 -2.794 1.00 0.00 C ATOM 459 O VAL A 34 20.867 -11.435 -4.006 1.00 0.00 O ATOM 460 CB VAL A 34 21.869 -12.949 -0.954 1.00 0.00 C ATOM 461 CG1 VAL A 34 20.965 -12.535 0.247 1.00 0.00 C ATOM 462 CG2 VAL A 34 21.292 -14.210 -1.640 1.00 0.00 C ATOM 463 OXT VAL A 34 19.704 -11.366 -2.172 1.00 0.00 O ATOM 0 H VAL A 34 21.703 -9.934 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 34 22.801 -12.081 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 34 22.859 -13.171 -0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 34 20.874 -13.372 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.412 -11.685 0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 34 19.977 -12.259 -0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 34 21.174 -15.004 -0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 34 20.322 -13.974 -2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 34 21.973 -14.542 -2.424 1.00 0.00 H new TER 473 VAL A 34