USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -2.37! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -0.192 X(o=-0.19,f=-0.5) USER MOD Single : A 13 ASN : amide:sc= -0.958 K(o=-0.96,f=-0.095) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.32 K(o=-1.3,f=-4.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.281 7.669 0.328 1.00 1.00 N ATOM 2 CA ASP A 1 -0.677 7.643 -1.030 1.00 1.00 C ATOM 3 C ASP A 1 -1.584 6.919 -2.023 1.00 1.00 C ATOM 4 O ASP A 1 -2.297 5.985 -1.657 1.00 1.00 O ATOM 5 CB ASP A 1 0.680 6.941 -0.946 1.00 1.00 C ATOM 6 CG ASP A 1 1.683 7.501 -1.935 1.00 1.00 C ATOM 7 OD1 ASP A 1 1.914 8.728 -1.917 1.00 1.00 O ATOM 8 OD2 ASP A 1 2.237 6.711 -2.729 1.00 1.00 O ATOM 0 H1 ASP A 1 -0.644 8.167 0.982 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.195 8.164 0.292 1.00 1.00 H new ATOM 0 H3 ASP A 1 -1.427 6.695 0.662 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.550 8.666 -1.386 1.00 1.00 H new ATOM 0 HB2 ASP A 1 1.076 7.041 0.065 1.00 1.00 H new ATOM 0 HB3 ASP A 1 0.547 5.875 -1.132 1.00 1.00 H new ATOM 15 N PRO A 2 -1.568 7.341 -3.300 1.00 1.00 N ATOM 16 CA PRO A 2 -2.393 6.725 -4.344 1.00 1.00 C ATOM 17 C PRO A 2 -2.205 5.213 -4.411 1.00 1.00 C ATOM 18 O PRO A 2 -3.176 4.457 -4.428 1.00 1.00 O ATOM 19 CB PRO A 2 -1.892 7.383 -5.632 1.00 1.00 C ATOM 20 CG PRO A 2 -1.320 8.687 -5.194 1.00 1.00 C ATOM 21 CD PRO A 2 -0.746 8.448 -3.825 1.00 1.00 C ATOM 0 HA PRO A 2 -3.457 6.874 -4.162 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.140 6.767 -6.125 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.704 7.526 -6.345 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.550 9.028 -5.886 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -2.088 9.460 -5.166 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.309 8.178 -3.873 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.820 9.336 -3.197 1.00 1.00 H new ATOM 29 N CYS A 3 -0.948 4.779 -4.448 1.00 1.00 N ATOM 30 CA CYS A 3 -0.626 3.357 -4.513 1.00 1.00 C ATOM 31 C CYS A 3 -1.385 2.568 -3.452 1.00 1.00 C ATOM 32 O CYS A 3 -2.050 1.578 -3.755 1.00 1.00 O ATOM 33 CB CYS A 3 0.869 3.152 -4.334 1.00 1.00 C ATOM 34 SG CYS A 3 1.442 1.463 -4.706 1.00 1.00 S ATOM 0 H CYS A 3 -0.134 5.394 -4.434 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.929 2.989 -5.493 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.400 3.854 -4.977 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.137 3.396 -3.306 1.00 1.00 H new ATOM 39 N TYR A 4 -1.275 3.017 -2.208 1.00 1.00 N ATOM 40 CA TYR A 4 -1.944 2.360 -1.092 1.00 1.00 C ATOM 41 C TYR A 4 -3.434 2.176 -1.365 1.00 1.00 C ATOM 42 O TYR A 4 -3.911 1.053 -1.522 1.00 1.00 O ATOM 43 CB TYR A 4 -1.743 3.154 0.186 1.00 1.00 C ATOM 44 CG TYR A 4 -2.044 2.363 1.435 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.585 1.059 1.578 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.788 2.914 2.469 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.860 0.328 2.715 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.066 2.189 3.611 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.600 0.896 3.728 1.00 1.00 C ATOM 50 OH TYR A 4 -2.876 0.171 4.864 1.00 1.00 O ATOM 0 H TYR A 4 -0.727 3.836 -1.946 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.498 1.372 -0.973 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.713 3.507 0.228 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.382 4.037 0.161 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.004 0.611 0.786 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.155 3.926 2.379 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.497 -0.685 2.810 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.645 2.632 4.408 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.407 0.718 5.480 1.00 1.00 H new ATOM 60 N GLU A 5 -4.165 3.287 -1.420 1.00 1.00 N ATOM 61 CA GLU A 5 -5.603 3.248 -1.674 1.00 1.00 C ATOM 62 C GLU A 5 -5.921 2.400 -2.903 1.00 1.00 C ATOM 63 O GLU A 5 -6.884 1.632 -2.905 1.00 1.00 O ATOM 64 CB GLU A 5 -6.149 4.666 -1.858 1.00 1.00 C ATOM 65 CG GLU A 5 -7.355 4.970 -0.986 1.00 1.00 C ATOM 66 CD GLU A 5 -8.204 6.099 -1.538 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.885 5.883 -2.562 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.187 7.199 -0.946 1.00 1.00 O ATOM 0 H GLU A 5 -3.785 4.225 -1.292 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.085 2.791 -0.810 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.359 5.383 -1.634 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.422 4.809 -2.904 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.967 4.073 -0.893 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.017 5.231 0.017 1.00 1.00 H new ATOM 75 N VAL A 6 -5.103 2.533 -3.944 1.00 1.00 N ATOM 76 CA VAL A 6 -5.299 1.765 -5.166 1.00 1.00 C ATOM 77 C VAL A 6 -5.296 0.272 -4.854 1.00 1.00 C ATOM 78 O VAL A 6 -6.126 -0.483 -5.360 1.00 1.00 O ATOM 79 CB VAL A 6 -4.207 2.087 -6.207 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.251 1.108 -7.373 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.352 3.517 -6.702 1.00 1.00 C ATOM 0 H VAL A 6 -4.301 3.164 -3.964 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.265 2.043 -5.588 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.237 1.983 -5.722 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.470 1.361 -8.090 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.091 0.095 -7.004 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.224 1.167 -7.861 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.574 3.729 -7.436 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.331 3.645 -7.164 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.255 4.204 -5.862 1.00 1.00 H new ATOM 91 N CYS A 7 -4.366 -0.138 -3.999 1.00 1.00 N ATOM 92 CA CYS A 7 -4.259 -1.531 -3.593 1.00 1.00 C ATOM 93 C CYS A 7 -5.438 -1.906 -2.703 1.00 1.00 C ATOM 94 O CYS A 7 -6.067 -2.948 -2.883 1.00 1.00 O ATOM 95 CB CYS A 7 -2.947 -1.760 -2.844 1.00 1.00 C ATOM 96 SG CYS A 7 -2.205 -3.400 -3.122 1.00 1.00 S ATOM 0 H CYS A 7 -3.674 0.478 -3.573 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.272 -2.160 -4.483 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.232 -0.994 -3.144 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.124 -1.630 -1.776 1.00 1.00 H new ATOM 101 N LEU A 8 -5.731 -1.034 -1.744 1.00 1.00 N ATOM 102 CA LEU A 8 -6.829 -1.238 -0.818 1.00 1.00 C ATOM 103 C LEU A 8 -8.141 -1.442 -1.564 1.00 1.00 C ATOM 104 O LEU A 8 -9.023 -2.169 -1.108 1.00 1.00 O ATOM 105 CB LEU A 8 -6.933 -0.025 0.100 1.00 1.00 C ATOM 106 CG LEU A 8 -5.713 0.223 0.984 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.953 1.410 1.904 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.376 -1.022 1.791 1.00 1.00 C ATOM 0 H LEU A 8 -5.213 -0.169 -1.590 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.636 -2.135 -0.230 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.106 0.861 -0.512 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.807 -0.146 0.739 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.864 0.454 0.341 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.073 1.572 2.526 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.143 2.301 1.306 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.815 1.209 2.540 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.504 -0.826 2.415 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.223 -1.286 2.424 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.159 -1.847 1.113 1.00 1.00 H new ATOM 120 N GLN A 9 -8.260 -0.788 -2.714 1.00 1.00 N ATOM 121 CA GLN A 9 -9.464 -0.884 -3.535 1.00 1.00 C ATOM 122 C GLN A 9 -9.917 -2.335 -3.691 1.00 1.00 C ATOM 123 O GLN A 9 -11.080 -2.659 -3.453 1.00 1.00 O ATOM 124 CB GLN A 9 -9.215 -0.262 -4.912 1.00 1.00 C ATOM 125 CG GLN A 9 -10.197 0.843 -5.265 1.00 1.00 C ATOM 126 CD GLN A 9 -11.189 0.424 -6.332 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.371 0.224 -6.053 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.711 0.288 -7.564 1.00 1.00 N ATOM 0 H GLN A 9 -7.535 -0.183 -3.101 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.258 -0.335 -3.030 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.202 0.140 -4.943 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.271 -1.043 -5.670 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.739 1.142 -4.368 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.645 1.717 -5.611 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.724 0.464 -7.750 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.331 0.008 -8.324 1.00 1.00 H new ATOM 137 N GLN A 10 -8.994 -3.205 -4.092 1.00 1.00 N ATOM 138 CA GLN A 10 -9.310 -4.617 -4.277 1.00 1.00 C ATOM 139 C GLN A 10 -8.071 -5.492 -4.103 1.00 1.00 C ATOM 140 O GLN A 10 -7.789 -6.355 -4.935 1.00 1.00 O ATOM 141 CB GLN A 10 -9.918 -4.845 -5.663 1.00 1.00 C ATOM 142 CG GLN A 10 -11.015 -3.855 -6.020 1.00 1.00 C ATOM 143 CD GLN A 10 -11.718 -4.206 -7.316 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.675 -3.446 -8.284 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.371 -5.362 -7.342 1.00 1.00 N ATOM 0 H GLN A 10 -8.025 -2.958 -4.294 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.035 -4.899 -3.513 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -9.128 -4.783 -6.411 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.324 -5.856 -5.710 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.746 -3.821 -5.212 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.585 -2.857 -6.103 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.380 -5.961 -6.517 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.863 -5.651 -8.187 1.00 1.00 H new ATOM 154 N HIS A 11 -7.335 -5.272 -3.017 1.00 1.00 N ATOM 155 CA HIS A 11 -6.133 -6.054 -2.745 1.00 1.00 C ATOM 156 C HIS A 11 -5.849 -6.120 -1.247 1.00 1.00 C ATOM 157 O HIS A 11 -6.491 -5.435 -0.451 1.00 1.00 O ATOM 158 CB HIS A 11 -4.931 -5.461 -3.486 1.00 1.00 C ATOM 159 CG HIS A 11 -4.265 -6.431 -4.413 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.907 -6.432 -4.652 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.778 -7.435 -5.162 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.614 -7.395 -5.509 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.732 -8.018 -5.833 1.00 1.00 N ATOM 0 H HIS A 11 -7.548 -4.563 -2.315 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.303 -7.069 -3.104 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.258 -4.591 -4.056 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.202 -5.108 -2.757 1.00 1.00 H new ATOM 0 HD1 HIS A 11 -2.234 -5.790 -4.233 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -5.817 -7.724 -5.221 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.628 -7.632 -5.881 1.00 1.00 H new ATOM 172 N GLY A 12 -4.885 -6.956 -0.872 1.00 1.00 N ATOM 173 CA GLY A 12 -4.531 -7.107 0.529 1.00 1.00 C ATOM 174 C GLY A 12 -4.163 -5.791 1.188 1.00 1.00 C ATOM 175 O GLY A 12 -4.062 -4.761 0.523 1.00 1.00 O ATOM 0 H GLY A 12 -4.342 -7.533 -1.514 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.368 -7.554 1.064 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.692 -7.798 0.615 1.00 1.00 H new ATOM 179 N ASN A 13 -3.965 -5.829 2.503 1.00 1.00 N ATOM 180 CA ASN A 13 -3.610 -4.638 3.260 1.00 1.00 C ATOM 181 C ASN A 13 -2.149 -4.262 3.030 1.00 1.00 C ATOM 182 O ASN A 13 -1.540 -4.665 2.039 1.00 1.00 O ATOM 183 CB ASN A 13 -3.854 -4.866 4.756 1.00 1.00 C ATOM 184 CG ASN A 13 -5.053 -5.757 5.031 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.185 -5.282 5.122 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.808 -7.055 5.165 1.00 1.00 N ATOM 0 H ASN A 13 -4.045 -6.676 3.066 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.240 -3.819 2.913 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.965 -5.315 5.200 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.003 -3.904 5.245 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.574 -7.702 5.351 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.854 -7.405 5.082 1.00 1.00 H new ATOM 193 N VAL A 14 -1.592 -3.488 3.959 1.00 1.00 N ATOM 194 CA VAL A 14 -0.205 -3.053 3.879 1.00 1.00 C ATOM 195 C VAL A 14 0.725 -4.214 3.507 1.00 1.00 C ATOM 196 O VAL A 14 1.007 -4.427 2.330 1.00 1.00 O ATOM 197 CB VAL A 14 0.234 -2.426 5.219 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.725 -2.117 5.227 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.573 -1.169 5.505 1.00 1.00 C ATOM 0 H VAL A 14 -2.088 -3.148 4.783 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.134 -2.302 3.092 1.00 1.00 H new ATOM 0 HB VAL A 14 0.042 -3.154 6.007 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.000 -1.677 6.185 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.288 -3.038 5.076 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.955 -1.415 4.426 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.252 -0.738 6.453 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.415 -0.445 4.706 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.632 -1.421 5.561 1.00 1.00 H new ATOM 209 N LYS A 15 1.187 -4.955 4.521 1.00 1.00 N ATOM 210 CA LYS A 15 2.088 -6.105 4.340 1.00 1.00 C ATOM 211 C LYS A 15 2.565 -6.280 2.895 1.00 1.00 C ATOM 212 O LYS A 15 3.687 -5.903 2.553 1.00 1.00 O ATOM 213 CB LYS A 15 1.405 -7.384 4.818 1.00 1.00 C ATOM 214 CG LYS A 15 1.064 -7.374 6.299 1.00 1.00 C ATOM 215 CD LYS A 15 -0.158 -8.228 6.596 1.00 1.00 C ATOM 216 CE LYS A 15 -1.440 -7.413 6.526 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.220 -7.495 7.793 1.00 1.00 N ATOM 0 H LYS A 15 0.947 -4.775 5.496 1.00 1.00 H new ATOM 0 HA LYS A 15 2.974 -5.903 4.941 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.491 -7.534 4.244 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.055 -8.233 4.609 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.915 -7.743 6.872 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.881 -6.350 6.624 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.210 -9.051 5.883 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.061 -8.671 7.587 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.197 -6.371 6.316 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -2.053 -7.771 5.699 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.086 -6.926 7.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.474 -8.486 7.981 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.645 -7.130 8.579 1.00 1.00 H new ATOM 231 N GLU A 16 1.713 -6.862 2.056 1.00 1.00 N ATOM 232 CA GLU A 16 2.052 -7.097 0.655 1.00 1.00 C ATOM 233 C GLU A 16 2.148 -5.789 -0.127 1.00 1.00 C ATOM 234 O GLU A 16 3.220 -5.416 -0.602 1.00 1.00 O ATOM 235 CB GLU A 16 1.012 -8.017 0.010 1.00 1.00 C ATOM 236 CG GLU A 16 1.617 -9.208 -0.714 1.00 1.00 C ATOM 237 CD GLU A 16 0.730 -10.437 -0.655 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.284 -10.472 -1.384 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.048 -11.362 0.120 1.00 1.00 O ATOM 0 H GLU A 16 0.781 -7.180 2.322 1.00 1.00 H new ATOM 0 HA GLU A 16 3.030 -7.577 0.625 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.332 -8.379 0.781 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.416 -7.439 -0.696 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.796 -8.943 -1.756 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.586 -9.442 -0.274 1.00 1.00 H new ATOM 246 N CYS A 17 1.016 -5.104 -0.266 1.00 1.00 N ATOM 247 CA CYS A 17 0.959 -3.841 -1.002 1.00 1.00 C ATOM 248 C CYS A 17 2.123 -2.921 -0.639 1.00 1.00 C ATOM 249 O CYS A 17 2.606 -2.158 -1.475 1.00 1.00 O ATOM 250 CB CYS A 17 -0.368 -3.134 -0.725 1.00 1.00 C ATOM 251 SG CYS A 17 -1.834 -4.081 -1.247 1.00 1.00 S ATOM 0 H CYS A 17 0.121 -5.403 0.123 1.00 1.00 H new ATOM 0 HA CYS A 17 1.036 -4.073 -2.064 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.442 -2.928 0.343 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.369 -2.171 -1.236 1.00 1.00 H new ATOM 256 N GLU A 18 2.566 -2.997 0.610 1.00 1.00 N ATOM 257 CA GLU A 18 3.670 -2.169 1.081 1.00 1.00 C ATOM 258 C GLU A 18 4.988 -2.607 0.452 1.00 1.00 C ATOM 259 O GLU A 18 5.728 -1.788 -0.091 1.00 1.00 O ATOM 260 CB GLU A 18 3.771 -2.237 2.606 1.00 1.00 C ATOM 261 CG GLU A 18 4.213 -0.931 3.245 1.00 1.00 C ATOM 262 CD GLU A 18 5.006 -1.146 4.519 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.904 -2.013 4.520 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.729 -0.447 5.516 1.00 1.00 O ATOM 0 H GLU A 18 2.178 -3.623 1.315 1.00 1.00 H new ATOM 0 HA GLU A 18 3.472 -1.140 0.782 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.801 -2.521 3.014 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.475 -3.023 2.881 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.819 -0.370 2.534 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.336 -0.323 3.465 1.00 1.00 H new ATOM 271 N GLU A 19 5.277 -3.900 0.530 1.00 1.00 N ATOM 272 CA GLU A 19 6.509 -4.441 -0.034 1.00 1.00 C ATOM 273 C GLU A 19 6.477 -4.412 -1.560 1.00 1.00 C ATOM 274 O GLU A 19 7.518 -4.504 -2.212 1.00 1.00 O ATOM 275 CB GLU A 19 6.732 -5.872 0.457 1.00 1.00 C ATOM 276 CG GLU A 19 6.848 -5.986 1.968 1.00 1.00 C ATOM 277 CD GLU A 19 7.144 -7.401 2.426 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.320 -7.815 2.353 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.199 -8.095 2.856 1.00 1.00 O ATOM 0 H GLU A 19 4.677 -4.593 0.977 1.00 1.00 H new ATOM 0 HA GLU A 19 7.335 -3.814 0.301 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.906 -6.497 0.116 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.640 -6.266 0.001 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.638 -5.322 2.319 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.919 -5.647 2.426 1.00 1.00 H new ATOM 286 N ALA A 20 5.280 -4.287 -2.127 1.00 1.00 N ATOM 287 CA ALA A 20 5.122 -4.251 -3.575 1.00 1.00 C ATOM 288 C ALA A 20 5.302 -2.838 -4.123 1.00 1.00 C ATOM 289 O ALA A 20 5.655 -2.658 -5.288 1.00 1.00 O ATOM 290 CB ALA A 20 3.758 -4.799 -3.968 1.00 1.00 C ATOM 0 H ALA A 20 4.407 -4.209 -1.605 1.00 1.00 H new ATOM 0 HA ALA A 20 5.899 -4.878 -4.012 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.652 -4.767 -5.052 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.667 -5.830 -3.625 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.977 -4.194 -3.509 1.00 1.00 H new ATOM 296 N CYS A 21 5.054 -1.837 -3.282 1.00 1.00 N ATOM 297 CA CYS A 21 5.187 -0.445 -3.699 1.00 1.00 C ATOM 298 C CYS A 21 6.395 0.218 -3.041 1.00 1.00 C ATOM 299 O CYS A 21 6.994 1.132 -3.607 1.00 1.00 O ATOM 300 CB CYS A 21 3.916 0.335 -3.357 1.00 1.00 C ATOM 301 SG CYS A 21 3.465 1.600 -4.589 1.00 1.00 S ATOM 0 H CYS A 21 4.761 -1.963 -2.313 1.00 1.00 H new ATOM 0 HA CYS A 21 5.337 -0.434 -4.779 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.089 -0.367 -3.253 1.00 1.00 H new ATOM 0 HB3 CYS A 21 4.048 0.817 -2.388 1.00 1.00 H new ATOM 306 N LYS A 22 6.748 -0.252 -1.844 1.00 1.00 N ATOM 307 CA LYS A 22 7.883 0.283 -1.096 1.00 1.00 C ATOM 308 C LYS A 22 7.992 1.798 -1.238 1.00 1.00 C ATOM 309 O LYS A 22 9.071 2.340 -1.474 1.00 1.00 O ATOM 310 CB LYS A 22 9.171 -0.394 -1.553 1.00 1.00 C ATOM 311 CG LYS A 22 9.256 -1.842 -1.111 1.00 1.00 C ATOM 312 CD LYS A 22 9.106 -1.967 0.396 1.00 1.00 C ATOM 313 CE LYS A 22 9.783 -3.222 0.924 1.00 1.00 C ATOM 314 NZ LYS A 22 9.714 -3.308 2.410 1.00 1.00 N ATOM 0 H LYS A 22 6.258 -1.010 -1.369 1.00 1.00 H new ATOM 0 HA LYS A 22 7.721 0.069 -0.040 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.237 -0.345 -2.640 1.00 1.00 H new ATOM 0 HB3 LYS A 22 10.026 0.154 -1.157 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.477 -2.422 -1.606 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.212 -2.264 -1.420 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.537 -1.090 0.879 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.048 -1.987 0.656 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.309 -4.101 0.487 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.826 -3.232 0.608 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.187 -4.177 2.730 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 10.188 -2.482 2.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 8.719 -3.324 2.711 1.00 1.00 H new ATOM 328 N HIS A 23 6.858 2.470 -1.085 1.00 1.00 N ATOM 329 CA HIS A 23 6.801 3.921 -1.188 1.00 1.00 C ATOM 330 C HIS A 23 7.294 4.577 0.102 1.00 1.00 C ATOM 331 O HIS A 23 6.642 4.481 1.141 1.00 1.00 O ATOM 332 CB HIS A 23 5.368 4.369 -1.482 1.00 1.00 C ATOM 333 CG HIS A 23 4.329 3.630 -0.694 1.00 1.00 C ATOM 334 ND1 HIS A 23 4.250 3.680 0.682 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.319 2.822 -1.097 1.00 1.00 C ATOM 336 CE1 HIS A 23 3.238 2.935 1.091 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.658 2.404 0.031 1.00 1.00 N ATOM 0 H HIS A 23 5.960 2.029 -0.888 1.00 1.00 H new ATOM 0 HA HIS A 23 7.452 4.232 -2.005 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.280 5.435 -1.271 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.167 4.236 -2.545 1.00 1.00 H new ATOM 0 HD1 HIS A 23 4.875 4.210 1.289 1.00 1.00 H new ATOM 0 HD2 HIS A 23 3.079 2.556 -2.116 1.00 1.00 H new ATOM 0 HE1 HIS A 23 2.937 2.786 2.117 1.00 1.00 H new ATOM 346 N PRO A 24 8.457 5.254 0.061 1.00 1.00 N ATOM 347 CA PRO A 24 9.019 5.916 1.239 1.00 1.00 C ATOM 348 C PRO A 24 8.321 7.230 1.556 1.00 1.00 C ATOM 349 O PRO A 24 8.950 8.287 1.616 1.00 1.00 O ATOM 350 CB PRO A 24 10.473 6.158 0.840 1.00 1.00 C ATOM 351 CG PRO A 24 10.432 6.313 -0.641 1.00 1.00 C ATOM 352 CD PRO A 24 9.316 5.424 -1.129 1.00 1.00 C ATOM 0 HA PRO A 24 8.904 5.316 2.142 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.874 7.050 1.322 1.00 1.00 H new ATOM 0 HB3 PRO A 24 11.110 5.324 1.134 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.251 7.352 -0.918 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.383 6.024 -1.089 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.771 5.882 -1.954 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.695 4.468 -1.489 1.00 1.00 H new ATOM 360 N VAL A 25 7.016 7.149 1.773 1.00 1.00 N ATOM 361 CA VAL A 25 6.220 8.313 2.102 1.00 1.00 C ATOM 362 C VAL A 25 5.937 8.340 3.602 1.00 1.00 C ATOM 363 O VAL A 25 6.576 7.619 4.368 1.00 1.00 O ATOM 364 CB VAL A 25 4.898 8.333 1.295 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.792 7.565 2.011 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.466 9.764 1.004 1.00 1.00 C ATOM 0 H VAL A 25 6.486 6.279 1.725 1.00 1.00 H new ATOM 0 HA VAL A 25 6.784 9.205 1.832 1.00 1.00 H new ATOM 0 HB VAL A 25 5.083 7.830 0.346 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.880 7.601 1.415 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.098 6.527 2.145 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.607 8.017 2.985 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.535 9.755 0.436 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.313 10.296 1.943 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.240 10.267 0.424 1.00 1.00 H new ATOM 376 N GLU A 26 4.981 9.156 4.022 1.00 1.00 N ATOM 377 CA GLU A 26 4.633 9.244 5.434 1.00 1.00 C ATOM 378 C GLU A 26 3.885 7.989 5.882 1.00 1.00 C ATOM 379 O GLU A 26 2.746 8.066 6.343 1.00 1.00 O ATOM 380 CB GLU A 26 3.780 10.488 5.695 1.00 1.00 C ATOM 381 CG GLU A 26 4.092 11.174 7.015 1.00 1.00 C ATOM 382 CD GLU A 26 5.244 12.153 6.905 1.00 1.00 C ATOM 383 OE1 GLU A 26 5.025 13.274 6.401 1.00 1.00 O ATOM 384 OE2 GLU A 26 6.367 11.798 7.322 1.00 1.00 O ATOM 0 H GLU A 26 4.435 9.763 3.410 1.00 1.00 H new ATOM 0 HA GLU A 26 5.555 9.323 6.011 1.00 1.00 H new ATOM 0 HB2 GLU A 26 3.930 11.198 4.882 1.00 1.00 H new ATOM 0 HB3 GLU A 26 2.727 10.206 5.682 1.00 1.00 H new ATOM 0 HG2 GLU A 26 3.204 11.701 7.365 1.00 1.00 H new ATOM 0 HG3 GLU A 26 4.331 10.420 7.765 1.00 1.00 H new ATOM 391 N TYR A 27 4.531 6.831 5.742 1.00 1.00 N ATOM 392 CA TYR A 27 3.919 5.565 6.131 1.00 1.00 C ATOM 393 C TYR A 27 2.664 5.294 5.308 1.00 1.00 C ATOM 394 O TYR A 27 2.166 4.149 5.348 1.00 1.00 O ATOM 395 CB TYR A 27 3.575 5.576 7.623 1.00 1.00 C ATOM 396 CG TYR A 27 2.886 4.316 8.099 1.00 1.00 C ATOM 397 CD1 TYR A 27 3.385 3.062 7.768 1.00 1.00 C ATOM 398 CD2 TYR A 27 1.738 4.381 8.878 1.00 1.00 C ATOM 399 CE1 TYR A 27 2.758 1.908 8.200 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.106 3.232 9.315 1.00 1.00 C ATOM 401 CZ TYR A 27 1.619 1.999 8.973 1.00 1.00 C ATOM 402 OH TYR A 27 0.993 0.853 9.405 1.00 1.00 O ATOM 403 OXT TYR A 27 2.189 6.229 4.630 1.00 1.00 O ATOM 0 H TYR A 27 5.474 6.746 5.363 1.00 1.00 H new ATOM 0 HA TYR A 27 4.637 4.768 5.939 1.00 1.00 H new ATOM 0 HB2 TYR A 27 4.491 5.717 8.197 1.00 1.00 H new ATOM 0 HB3 TYR A 27 2.933 6.432 7.832 1.00 1.00 H new ATOM 0 HD1 TYR A 27 4.277 2.988 7.164 1.00 1.00 H new ATOM 0 HD2 TYR A 27 1.332 5.345 9.147 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.158 0.941 7.934 1.00 1.00 H new ATOM 0 HE2 TYR A 27 0.215 3.300 9.921 1.00 1.00 H new ATOM 0 HH TYR A 27 0.207 1.091 9.939 1.00 1.00 H new TER 413 TYR A 27