USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -167:sc= 0 (180deg=-0.0236) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0196 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc=-0.00792 X(o=-0.0079,f=0) USER MOD Single : A 16 THR OG1 : rot 48:sc= 0.281 USER MOD Single : A 18 SER OG : rot -130:sc= -1.31 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.318 X(o=-0.32,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.378 2.614 4.521 1.00 0.00 N ATOM 2 CA CYS A 1 2.378 3.364 3.780 1.00 0.00 C ATOM 3 C CYS A 1 1.198 3.641 4.713 1.00 0.00 C ATOM 4 O CYS A 1 0.707 4.767 4.781 1.00 0.00 O ATOM 5 CB CYS A 1 1.942 2.626 2.512 1.00 0.00 C ATOM 6 SG CYS A 1 3.315 2.073 1.436 1.00 0.00 S ATOM 0 H3 CYS A 1 4.271 2.604 3.987 1.00 0.00 H new ATOM 0 HA CYS A 1 2.804 4.309 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.351 1.756 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.287 3.279 1.935 1.00 0.00 H new ATOM 11 N GLY A 2 0.775 2.595 5.407 1.00 0.00 N ATOM 12 CA GLY A 2 -0.339 2.711 6.333 1.00 0.00 C ATOM 13 C GLY A 2 -1.670 2.462 5.623 1.00 0.00 C ATOM 14 O GLY A 2 -2.580 1.861 6.195 1.00 0.00 O ATOM 0 H GLY A 2 1.184 1.662 5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.217 1.995 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.342 3.705 6.781 1.00 0.00 H new ATOM 18 N GLU A 3 -1.744 2.934 4.388 1.00 0.00 N ATOM 19 CA GLU A 3 -2.950 2.769 3.594 1.00 0.00 C ATOM 20 C GLU A 3 -3.130 1.302 3.201 1.00 0.00 C ATOM 21 O GLU A 3 -2.199 0.506 3.315 1.00 0.00 O ATOM 22 CB GLU A 3 -2.918 3.669 2.356 1.00 0.00 C ATOM 23 CG GLU A 3 -4.177 3.477 1.507 1.00 0.00 C ATOM 24 CD GLU A 3 -4.275 4.551 0.423 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.283 5.299 0.273 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.338 4.601 -0.232 1.00 0.00 O ATOM 0 H GLU A 3 -0.988 3.431 3.917 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.805 3.070 4.200 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.837 4.712 2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.034 3.442 1.759 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.162 2.490 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.060 3.517 2.145 1.00 0.00 H new ATOM 33 N THR A 4 -4.334 0.988 2.747 1.00 0.00 N ATOM 34 CA THR A 4 -4.649 -0.370 2.336 1.00 0.00 C ATOM 35 C THR A 4 -5.315 -0.370 0.960 1.00 0.00 C ATOM 36 O THR A 4 -5.988 0.591 0.592 1.00 0.00 O ATOM 37 CB THR A 4 -5.510 -1.006 3.430 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.376 0.046 3.845 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.706 -1.346 4.686 1.00 0.00 C ATOM 0 H THR A 4 -5.104 1.651 2.655 1.00 0.00 H new ATOM 0 HA THR A 4 -3.746 -0.970 2.223 1.00 0.00 H new ATOM 0 HB THR A 4 -5.977 -1.912 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.971 -0.280 4.552 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.365 -1.794 5.430 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.914 -2.050 4.431 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.265 -0.436 5.093 1.00 0.00 H new ATOM 47 N CYS A 5 -5.105 -1.461 0.237 1.00 0.00 N ATOM 48 CA CYS A 5 -5.678 -1.599 -1.092 1.00 0.00 C ATOM 49 C CYS A 5 -6.665 -2.767 -1.071 1.00 0.00 C ATOM 50 O CYS A 5 -6.686 -3.584 -1.989 1.00 0.00 O ATOM 51 CB CYS A 5 -4.596 -1.786 -2.157 1.00 0.00 C ATOM 52 SG CYS A 5 -3.909 -3.480 -2.265 1.00 0.00 S ATOM 0 H CYS A 5 -4.547 -2.257 0.546 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.206 -0.684 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.011 -1.515 -3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.781 -1.091 -1.953 1.00 0.00 H new ATOM 57 N THR A 6 -7.462 -2.808 -0.012 1.00 0.00 N ATOM 58 CA THR A 6 -8.449 -3.862 0.142 1.00 0.00 C ATOM 59 C THR A 6 -9.209 -4.076 -1.169 1.00 0.00 C ATOM 60 O THR A 6 -9.715 -5.167 -1.426 1.00 0.00 O ATOM 61 CB THR A 6 -9.357 -3.492 1.317 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.727 -4.094 2.445 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.722 -4.179 1.241 1.00 0.00 C ATOM 0 H THR A 6 -7.443 -2.127 0.747 1.00 0.00 H new ATOM 0 HA THR A 6 -7.975 -4.818 0.367 1.00 0.00 H new ATOM 0 HB THR A 6 -9.496 -2.411 1.342 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.249 -3.903 3.252 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.327 -3.882 2.098 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.227 -3.884 0.321 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.586 -5.260 1.250 1.00 0.00 H new ATOM 71 N LEU A 7 -9.266 -3.016 -1.963 1.00 0.00 N ATOM 72 CA LEU A 7 -9.954 -3.075 -3.240 1.00 0.00 C ATOM 73 C LEU A 7 -8.963 -3.479 -4.332 1.00 0.00 C ATOM 74 O LEU A 7 -9.339 -4.121 -5.312 1.00 0.00 O ATOM 75 CB LEU A 7 -10.674 -1.754 -3.522 1.00 0.00 C ATOM 76 CG LEU A 7 -11.186 -0.995 -2.296 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.900 0.294 -2.709 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.074 -1.890 -1.428 1.00 0.00 C ATOM 0 H LEU A 7 -8.847 -2.112 -1.746 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.732 -3.838 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.994 -1.102 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.520 -1.957 -4.179 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.328 -0.708 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.254 0.815 -1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.207 0.936 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.748 0.051 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.424 -1.326 -0.564 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.930 -2.229 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.501 -2.753 -1.090 1.00 0.00 H new ATOM 90 N GLY A 8 -7.755 -3.050 -4.160 1.00 0.00 N ATOM 91 CA GLY A 8 -6.679 -3.393 -5.074 1.00 0.00 C ATOM 92 C GLY A 8 -6.035 -2.133 -5.658 1.00 0.00 C ATOM 93 O GLY A 8 -5.365 -2.195 -6.688 1.00 0.00 O ATOM 0 H GLY A 8 -7.471 -2.450 -3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.926 -3.982 -4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.066 -4.015 -5.881 1.00 0.00 H new ATOM 97 N THR A 9 -6.259 -1.021 -4.976 1.00 0.00 N ATOM 98 CA THR A 9 -5.709 0.251 -5.414 1.00 0.00 C ATOM 99 C THR A 9 -5.081 0.996 -4.234 1.00 0.00 C ATOM 100 O THR A 9 -5.446 0.761 -3.082 1.00 0.00 O ATOM 101 CB THR A 9 -6.825 1.036 -6.104 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.197 0.214 -7.207 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.319 2.326 -6.755 1.00 0.00 C ATOM 0 H THR A 9 -6.815 -0.973 -4.122 1.00 0.00 H new ATOM 0 HA THR A 9 -4.902 0.106 -6.132 1.00 0.00 H new ATOM 0 HB THR A 9 -7.601 1.277 -5.378 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.918 0.647 -7.709 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.152 2.844 -7.230 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.878 2.969 -5.993 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.566 2.084 -7.505 1.00 0.00 H new ATOM 111 N CYS A 10 -4.149 1.879 -4.560 1.00 0.00 N ATOM 112 CA CYS A 10 -3.468 2.660 -3.542 1.00 0.00 C ATOM 113 C CYS A 10 -3.534 4.135 -3.943 1.00 0.00 C ATOM 114 O CYS A 10 -3.402 4.469 -5.120 1.00 0.00 O ATOM 115 CB CYS A 10 -2.027 2.188 -3.338 1.00 0.00 C ATOM 116 SG CYS A 10 -1.861 0.555 -2.529 1.00 0.00 S ATOM 0 H CYS A 10 -3.849 2.071 -5.516 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.966 2.524 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.532 2.149 -4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.498 2.930 -2.739 1.00 0.00 H new ATOM 121 N TYR A 11 -3.740 4.978 -2.943 1.00 0.00 N ATOM 122 CA TYR A 11 -3.825 6.410 -3.177 1.00 0.00 C ATOM 123 C TYR A 11 -2.445 7.064 -3.085 1.00 0.00 C ATOM 124 O TYR A 11 -2.121 7.951 -3.874 1.00 0.00 O ATOM 125 CB TYR A 11 -4.714 6.966 -2.063 1.00 0.00 C ATOM 126 CG TYR A 11 -6.213 6.884 -2.362 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.731 5.766 -2.983 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.045 7.926 -2.010 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.141 5.687 -3.265 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.455 7.847 -2.293 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.933 6.732 -2.906 1.00 0.00 C ATOM 132 OH TYR A 11 -10.265 6.657 -3.172 1.00 0.00 O ATOM 0 H TYR A 11 -3.851 4.698 -1.969 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.222 6.614 -4.171 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.508 6.421 -1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.446 8.007 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.079 4.950 -3.258 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.640 8.800 -1.523 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.560 4.818 -3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.118 8.656 -2.024 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.707 7.474 -2.860 1.00 0.00 H new ATOM 142 N THR A 12 -1.668 6.601 -2.117 1.00 0.00 N ATOM 143 CA THR A 12 -0.330 7.129 -1.914 1.00 0.00 C ATOM 144 C THR A 12 0.605 6.659 -3.030 1.00 0.00 C ATOM 145 O THR A 12 0.947 5.480 -3.102 1.00 0.00 O ATOM 146 CB THR A 12 0.134 6.714 -0.516 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.715 7.446 0.364 1.00 0.00 O ATOM 148 CG2 THR A 12 1.539 7.226 -0.190 1.00 0.00 C ATOM 0 H THR A 12 -1.940 5.866 -1.464 1.00 0.00 H new ATOM 0 HA THR A 12 -0.322 8.218 -1.965 1.00 0.00 H new ATOM 0 HB THR A 12 0.115 5.627 -0.435 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.484 7.235 1.293 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.820 6.904 0.813 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.249 6.824 -0.913 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.550 8.315 -0.238 1.00 0.00 H new ATOM 156 N GLN A 13 0.992 7.605 -3.871 1.00 0.00 N ATOM 157 CA GLN A 13 1.881 7.303 -4.980 1.00 0.00 C ATOM 158 C GLN A 13 3.248 6.858 -4.458 1.00 0.00 C ATOM 159 O GLN A 13 3.747 7.399 -3.473 1.00 0.00 O ATOM 160 CB GLN A 13 2.017 8.505 -5.918 1.00 0.00 C ATOM 161 CG GLN A 13 2.552 8.075 -7.285 1.00 0.00 C ATOM 162 CD GLN A 13 1.683 8.634 -8.414 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.563 8.208 -8.640 1.00 0.00 O ATOM 164 NE2 GLN A 13 2.261 9.610 -9.108 1.00 0.00 N ATOM 0 H GLN A 13 0.706 8.582 -3.807 1.00 0.00 H new ATOM 0 HA GLN A 13 1.448 6.484 -5.554 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.048 8.988 -6.038 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.688 9.242 -5.476 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.578 8.424 -7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.576 6.987 -7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.202 9.919 -8.866 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.763 10.049 -9.882 1.00 0.00 H new ATOM 173 N GLY A 14 3.816 5.874 -5.142 1.00 0.00 N ATOM 174 CA GLY A 14 5.116 5.350 -4.760 1.00 0.00 C ATOM 175 C GLY A 14 4.971 4.053 -3.961 1.00 0.00 C ATOM 176 O GLY A 14 5.940 3.318 -3.783 1.00 0.00 O ATOM 0 H GLY A 14 3.399 5.427 -5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.715 5.167 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.650 6.091 -4.164 1.00 0.00 H new ATOM 180 N CYS A 15 3.751 3.813 -3.499 1.00 0.00 N ATOM 181 CA CYS A 15 3.467 2.619 -2.724 1.00 0.00 C ATOM 182 C CYS A 15 2.769 1.608 -3.636 1.00 0.00 C ATOM 183 O CYS A 15 1.959 1.985 -4.482 1.00 0.00 O ATOM 184 CB CYS A 15 2.633 2.936 -1.481 1.00 0.00 C ATOM 185 SG CYS A 15 3.605 3.414 -0.006 1.00 0.00 S ATOM 0 H CYS A 15 2.949 4.426 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 15 4.400 2.192 -2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.942 3.744 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.029 2.063 -1.234 1.00 0.00 H new ATOM 190 N THR A 16 3.108 0.343 -3.435 1.00 0.00 N ATOM 191 CA THR A 16 2.525 -0.724 -4.229 1.00 0.00 C ATOM 192 C THR A 16 1.382 -1.395 -3.464 1.00 0.00 C ATOM 193 O THR A 16 1.452 -1.545 -2.244 1.00 0.00 O ATOM 194 CB THR A 16 3.645 -1.691 -4.619 1.00 0.00 C ATOM 195 OG1 THR A 16 4.554 -1.628 -3.523 1.00 0.00 O ATOM 196 CG2 THR A 16 4.462 -1.190 -5.810 1.00 0.00 C ATOM 0 H THR A 16 3.780 0.033 -2.733 1.00 0.00 H new ATOM 0 HA THR A 16 2.078 -0.336 -5.144 1.00 0.00 H new ATOM 0 HB THR A 16 3.218 -2.665 -4.857 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.059 -1.720 -2.682 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.243 -1.913 -6.045 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.809 -1.068 -6.674 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.918 -0.232 -5.561 1.00 0.00 H new ATOM 204 N CYS A 17 0.358 -1.779 -4.210 1.00 0.00 N ATOM 205 CA CYS A 17 -0.798 -2.430 -3.617 1.00 0.00 C ATOM 206 C CYS A 17 -0.419 -3.876 -3.288 1.00 0.00 C ATOM 207 O CYS A 17 -0.587 -4.769 -4.118 1.00 0.00 O ATOM 208 CB CYS A 17 -2.022 -2.355 -4.532 1.00 0.00 C ATOM 209 SG CYS A 17 -3.323 -3.593 -4.178 1.00 0.00 S ATOM 0 H CYS A 17 0.304 -1.652 -5.221 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.080 -1.911 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.457 -1.359 -4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.694 -2.478 -5.564 1.00 0.00 H new ATOM 214 N SER A 18 0.085 -4.061 -2.078 1.00 0.00 N ATOM 215 CA SER A 18 0.371 -5.398 -1.583 1.00 0.00 C ATOM 216 C SER A 18 -0.781 -5.890 -0.706 1.00 0.00 C ATOM 217 O SER A 18 -0.626 -6.037 0.505 1.00 0.00 O ATOM 218 CB SER A 18 1.685 -5.424 -0.798 1.00 0.00 C ATOM 219 OG SER A 18 2.617 -4.463 -1.284 1.00 0.00 O ATOM 0 H SER A 18 0.303 -3.308 -1.425 1.00 0.00 H new ATOM 0 HA SER A 18 0.476 -6.065 -2.439 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.482 -5.231 0.255 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.125 -6.419 -0.861 1.00 0.00 H new ATOM 0 HG SER A 18 3.484 -4.895 -1.434 1.00 0.00 H new ATOM 225 N TRP A 19 -1.913 -6.131 -1.352 1.00 0.00 N ATOM 226 CA TRP A 19 -3.125 -6.484 -0.633 1.00 0.00 C ATOM 227 C TRP A 19 -2.725 -7.317 0.586 1.00 0.00 C ATOM 228 O TRP A 19 -1.774 -8.096 0.525 1.00 0.00 O ATOM 229 CB TRP A 19 -4.116 -7.203 -1.549 1.00 0.00 C ATOM 230 CG TRP A 19 -5.548 -7.242 -1.010 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.597 -6.505 -1.401 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.048 -8.095 0.041 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.731 -6.820 -0.681 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.388 -7.817 0.223 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.390 -9.069 0.812 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.184 -8.470 1.172 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.200 -9.713 1.756 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.550 -9.444 1.952 1.00 0.00 C ATOM 0 H TRP A 19 -2.016 -6.089 -2.366 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.644 -5.589 -0.289 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.118 -6.711 -2.522 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.771 -8.225 -1.709 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.559 -5.759 -2.181 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.653 -6.398 -0.792 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.343 -9.302 0.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.231 -8.235 1.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.744 -10.472 2.375 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.107 -9.984 2.703 1.00 0.00 H new ATOM 249 N PRO A 20 -3.490 -7.120 1.693 1.00 0.00 N ATOM 250 CA PRO A 20 -4.473 -6.052 1.743 1.00 0.00 C ATOM 251 C PRO A 20 -3.796 -4.692 1.928 1.00 0.00 C ATOM 252 O PRO A 20 -4.411 -3.652 1.701 1.00 0.00 O ATOM 253 CB PRO A 20 -5.394 -6.418 2.895 1.00 0.00 C ATOM 254 CG PRO A 20 -4.628 -7.425 3.738 1.00 0.00 C ATOM 255 CD PRO A 20 -3.441 -7.908 2.921 1.00 0.00 C ATOM 0 HA PRO A 20 -5.037 -5.956 0.815 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.655 -5.537 3.481 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.327 -6.845 2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.291 -6.967 4.668 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.270 -8.262 4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.503 -7.752 3.454 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.514 -8.975 2.710 1.00 0.00 H new ATOM 263 N ILE A 21 -2.538 -4.745 2.339 1.00 0.00 N ATOM 264 CA ILE A 21 -1.832 -3.543 2.745 1.00 0.00 C ATOM 265 C ILE A 21 -1.053 -2.985 1.552 1.00 0.00 C ATOM 266 O ILE A 21 -0.791 -3.702 0.588 1.00 0.00 O ATOM 267 CB ILE A 21 -0.961 -3.820 3.973 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.823 -4.119 5.201 1.00 0.00 C ATOM 269 CG2 ILE A 21 0.016 -2.670 4.224 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.230 -2.827 5.912 1.00 0.00 C ATOM 0 H ILE A 21 -1.989 -5.603 2.399 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.540 -2.773 3.052 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.365 -4.710 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.715 -4.669 4.899 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.272 -4.759 5.890 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.622 -2.893 5.102 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.665 -2.548 3.357 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.542 -1.749 4.393 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.842 -3.067 6.781 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.337 -2.292 6.234 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.802 -2.200 5.228 1.00 0.00 H new ATOM 282 N CYS A 22 -0.706 -1.710 1.656 1.00 0.00 N ATOM 283 CA CYS A 22 0.146 -1.083 0.661 1.00 0.00 C ATOM 284 C CYS A 22 1.565 -0.999 1.227 1.00 0.00 C ATOM 285 O CYS A 22 1.773 -0.456 2.311 1.00 0.00 O ATOM 286 CB CYS A 22 -0.385 0.290 0.245 1.00 0.00 C ATOM 287 SG CYS A 22 -1.961 0.255 -0.684 1.00 0.00 S ATOM 0 H CYS A 22 -1.000 -1.095 2.415 1.00 0.00 H new ATOM 0 HA CYS A 22 0.153 -1.686 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.520 0.898 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.369 0.786 -0.366 1.00 0.00 H new ATOM 292 N LYS A 23 2.504 -1.544 0.468 1.00 0.00 N ATOM 293 CA LYS A 23 3.897 -1.538 0.882 1.00 0.00 C ATOM 294 C LYS A 23 4.696 -0.622 -0.048 1.00 0.00 C ATOM 295 O LYS A 23 4.258 -0.325 -1.158 1.00 0.00 O ATOM 296 CB LYS A 23 4.441 -2.966 0.954 1.00 0.00 C ATOM 297 CG LYS A 23 4.252 -3.554 2.353 1.00 0.00 C ATOM 298 CD LYS A 23 2.982 -4.405 2.423 1.00 0.00 C ATOM 299 CE LYS A 23 2.972 -5.271 3.684 1.00 0.00 C ATOM 300 NZ LYS A 23 3.572 -6.597 3.408 1.00 0.00 N ATOM 0 H LYS A 23 2.328 -1.993 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 23 3.993 -1.134 1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.931 -3.591 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.500 -2.969 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.117 -4.163 2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.195 -2.749 3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.105 -3.758 2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.917 -5.041 1.540 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.527 -4.773 4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.949 -5.395 4.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.557 -7.172 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.026 -7.077 2.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.555 -6.474 3.091 1.00 0.00 H new ATOM 313 N ARG A 24 5.853 -0.200 0.440 1.00 0.00 N ATOM 314 CA ARG A 24 6.717 0.676 -0.332 1.00 0.00 C ATOM 315 C ARG A 24 8.128 0.092 -0.415 1.00 0.00 C ATOM 316 O ARG A 24 8.886 0.154 0.553 1.00 0.00 O ATOM 317 CB ARG A 24 6.785 2.072 0.290 1.00 0.00 C ATOM 318 CG ARG A 24 7.033 3.137 -0.780 1.00 0.00 C ATOM 319 CD ARG A 24 7.513 4.446 -0.148 1.00 0.00 C ATOM 320 NE ARG A 24 6.414 5.437 -0.139 1.00 0.00 N ATOM 321 CZ ARG A 24 6.511 6.660 0.400 1.00 0.00 C ATOM 322 NH1 ARG A 24 7.656 7.050 0.979 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.462 7.493 0.363 1.00 0.00 N ATOM 0 H ARG A 24 6.212 -0.449 1.362 1.00 0.00 H new ATOM 0 HA ARG A 24 6.295 0.758 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.853 2.287 0.813 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.582 2.105 1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.777 2.778 -1.491 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.116 3.315 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.857 4.263 0.870 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.363 4.839 -0.706 1.00 0.00 H new ATOM 0 HE ARG A 24 5.528 5.173 -0.570 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.454 6.416 1.009 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.729 7.981 1.389 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.590 7.196 -0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.535 8.424 0.773 1.00 0.00 H new ATOM 337 N ASN A 25 8.439 -0.460 -1.578 1.00 0.00 N ATOM 338 CA ASN A 25 9.748 -1.055 -1.799 1.00 0.00 C ATOM 339 C ASN A 25 9.948 -2.211 -0.817 1.00 0.00 C ATOM 340 O ASN A 25 11.080 -2.541 -0.466 1.00 0.00 O ATOM 341 CB ASN A 25 10.863 -0.034 -1.562 1.00 0.00 C ATOM 342 CG ASN A 25 11.045 0.871 -2.782 1.00 0.00 C ATOM 343 OD1 ASN A 25 11.924 0.677 -3.605 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.168 1.868 -2.852 1.00 0.00 N ATOM 0 H ASN A 25 7.808 -0.508 -2.378 1.00 0.00 H new ATOM 0 HA ASN A 25 9.792 -1.404 -2.831 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.627 0.572 -0.687 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.797 -0.553 -1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.207 2.528 -3.629 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.457 1.973 -2.129 1.00 0.00 H new ATOM 351 N GLY A 26 8.834 -2.796 -0.404 1.00 0.00 N ATOM 352 CA GLY A 26 8.875 -3.908 0.530 1.00 0.00 C ATOM 353 C GLY A 26 8.922 -3.410 1.976 1.00 0.00 C ATOM 354 O GLY A 26 9.669 -3.943 2.795 1.00 0.00 O ATOM 0 H GLY A 26 7.897 -2.521 -0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.998 -4.539 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.749 -4.526 0.326 1.00 0.00 H new ATOM 358 N LEU A 27 8.117 -2.393 2.244 1.00 0.00 N ATOM 359 CA LEU A 27 8.057 -1.816 3.577 1.00 0.00 C ATOM 360 C LEU A 27 6.656 -1.257 3.825 1.00 0.00 C ATOM 361 O LEU A 27 6.199 -0.374 3.100 1.00 0.00 O ATOM 362 CB LEU A 27 9.173 -0.786 3.765 1.00 0.00 C ATOM 363 CG LEU A 27 10.585 -1.252 3.400 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.549 -0.067 3.322 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.075 -2.327 4.372 1.00 0.00 C ATOM 0 H LEU A 27 7.500 -1.953 1.561 1.00 0.00 H new ATOM 0 HA LEU A 27 8.231 -2.583 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.935 0.092 3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.175 -0.468 4.808 1.00 0.00 H new ATOM 0 HG LEU A 27 10.551 -1.705 2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.545 -0.425 3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.204 0.633 2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.586 0.436 4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.080 -2.641 4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.091 -1.922 5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.403 -3.185 4.335 1.00 0.00 H new ATOM 377 N PRO A 28 5.995 -1.807 4.878 1.00 0.00 N ATOM 378 CA PRO A 28 4.654 -1.372 5.230 1.00 0.00 C ATOM 379 C PRO A 28 4.684 -0.005 5.918 1.00 0.00 C ATOM 380 O PRO A 28 4.155 0.152 7.018 1.00 0.00 O ATOM 381 CB PRO A 28 4.104 -2.474 6.121 1.00 0.00 C ATOM 382 CG PRO A 28 5.312 -3.255 6.612 1.00 0.00 C ATOM 383 CD PRO A 28 6.504 -2.853 5.759 1.00 0.00 C ATOM 0 HA PRO A 28 4.016 -1.228 4.358 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.543 -2.057 6.957 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.421 -3.119 5.568 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.505 -3.040 7.663 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.131 -4.327 6.534 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.326 -2.487 6.375 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.886 -3.700 5.189 1.00 0.00 H new ATOM 391 N VAL A 29 5.307 0.948 5.242 1.00 0.00 N ATOM 392 CA VAL A 29 5.413 2.296 5.774 1.00 0.00 C ATOM 393 C VAL A 29 4.449 3.214 5.019 1.00 0.00 C ATOM 394 O VAL A 29 4.690 4.416 4.909 1.00 0.00 O ATOM 395 CB VAL A 29 6.865 2.772 5.710 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.337 2.897 4.261 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.043 4.093 6.461 1.00 0.00 C ATOM 0 H VAL A 29 5.744 0.814 4.330 1.00 0.00 H new ATOM 0 HA VAL A 29 5.125 2.315 6.825 1.00 0.00 H new ATOM 0 HB VAL A 29 7.485 2.022 6.201 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.372 3.237 4.244 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.266 1.926 3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.710 3.617 3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.084 4.409 6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.406 4.855 6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.766 3.957 7.506 1.00 0.00 H new TER 407 VAL A 29