USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 2 CYS SG : rot 150:sc= 0.19 USER MOD Set 1.2: A 7 CYS SG : rot -48:sc= 0.646 USER MOD Set 1.3: A 25 CYS SG : rot -117:sc= -16.7! USER MOD Set 1.4: A 28 CYS SG : rot -162:sc= 0.295 USER MOD Single : A 1 ILE N :NH3+ -146:sc= -7.27! (180deg=-8.72!) USER MOD Single : A 6 THR OG1 : rot 80:sc= 0.171 USER MOD Single : A 9 ASN : amide:sc= -1.12 K(o=-1.1,f=-2) USER MOD Single : A 11 THR OG1 : rot 84:sc= 0.92 USER MOD Single : A 13 HIS : no HD1:sc= -9.6! C(o=-9.6!,f=-15!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot -139:sc= -0.059 USER MOD Single : A 21 THR OG1 : rot -60:sc= 0.921 USER MOD Single : A 29 MET CE :methyl -149:sc= -0.141 (180deg=-1.27) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.196 (180deg=-0.591) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.907 2.396 4.720 1.00 0.00 N ATOM 2 CA ILE A 1 9.756 1.417 4.733 1.00 0.00 C ATOM 3 C ILE A 1 9.558 0.666 3.380 1.00 0.00 C ATOM 4 O ILE A 1 9.940 -0.498 3.235 1.00 0.00 O ATOM 5 CB ILE A 1 8.518 2.073 5.415 1.00 0.00 C ATOM 6 CG1 ILE A 1 8.531 2.009 6.976 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.126 1.683 4.859 1.00 0.00 C ATOM 8 CD1 ILE A 1 7.966 3.322 7.549 1.00 0.00 C ATOM 0 H1 ILE A 1 11.352 2.421 5.660 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.609 2.097 4.013 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.554 3.344 4.478 1.00 0.00 H new ATOM 0 HA ILE A 1 9.988 0.563 5.370 1.00 0.00 H new ATOM 0 HB ILE A 1 8.658 3.113 5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 1 7.936 1.164 7.321 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.548 1.851 7.336 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.351 2.207 5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.064 1.960 3.807 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.982 0.607 4.960 1.00 0.00 H new ATOM 0 HD11 ILE A 1 7.975 3.277 8.638 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.580 4.159 7.215 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.943 3.461 7.200 1.00 0.00 H new ATOM 21 N CYS A 2 8.962 1.309 2.372 1.00 0.00 N ATOM 22 CA CYS A 2 8.285 0.587 1.256 1.00 0.00 C ATOM 23 C CYS A 2 9.097 -0.138 0.128 1.00 0.00 C ATOM 24 O CYS A 2 9.484 0.479 -0.866 1.00 0.00 O ATOM 25 CB CYS A 2 7.250 1.541 0.669 1.00 0.00 C ATOM 26 SG CYS A 2 5.553 1.013 1.007 1.00 0.00 S ATOM 0 H CYS A 2 8.927 2.325 2.293 1.00 0.00 H new ATOM 0 HA CYS A 2 7.883 -0.300 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.406 2.539 1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.397 1.614 -0.409 1.00 0.00 H new ATOM 0 HG CYS A 2 4.782 2.056 1.086 1.00 0.00 H new ATOM 32 N GLU A 3 9.484 -1.399 0.334 1.00 0.00 N ATOM 33 CA GLU A 3 9.722 -2.375 -0.764 1.00 0.00 C ATOM 34 C GLU A 3 8.557 -3.327 -1.199 1.00 0.00 C ATOM 35 O GLU A 3 7.552 -3.440 -0.485 1.00 0.00 O ATOM 36 CB GLU A 3 11.046 -3.114 -0.416 1.00 0.00 C ATOM 37 CG GLU A 3 12.331 -2.242 -0.376 1.00 0.00 C ATOM 38 CD GLU A 3 13.117 -2.241 -1.683 1.00 0.00 C ATOM 39 OE1 GLU A 3 13.161 -3.193 -2.452 1.00 0.00 O ATOM 40 OE2 GLU A 3 13.755 -1.062 -1.905 1.00 0.00 O ATOM 0 H GLU A 3 9.645 -1.785 1.264 1.00 0.00 H new ATOM 0 HA GLU A 3 9.793 -1.799 -1.686 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.926 -3.591 0.557 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.195 -3.910 -1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.055 -1.217 -0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.977 -2.601 0.425 1.00 0.00 H new ATOM 48 N GLU A 4 8.581 -3.906 -2.405 1.00 0.00 N ATOM 49 CA GLU A 4 7.325 -4.329 -3.093 1.00 0.00 C ATOM 50 C GLU A 4 6.617 -5.647 -2.675 1.00 0.00 C ATOM 51 O GLU A 4 5.415 -5.748 -3.005 1.00 0.00 O ATOM 52 CB GLU A 4 7.597 -4.200 -4.618 1.00 0.00 C ATOM 53 CG GLU A 4 8.987 -4.693 -5.110 1.00 0.00 C ATOM 54 CD GLU A 4 8.958 -5.349 -6.486 1.00 0.00 C ATOM 55 OE1 GLU A 4 8.415 -6.423 -6.719 1.00 0.00 O ATOM 56 OE2 GLU A 4 9.612 -4.616 -7.426 1.00 0.00 O ATOM 0 H GLU A 4 9.435 -4.096 -2.930 1.00 0.00 H new ATOM 0 HA GLU A 4 6.543 -3.656 -2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.827 -4.757 -5.152 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.486 -3.153 -4.899 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.673 -3.847 -5.136 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.386 -5.405 -4.387 1.00 0.00 H new ATOM 64 N PRO A 5 7.100 -6.566 -1.837 1.00 0.00 N ATOM 65 CA PRO A 5 6.179 -7.364 -0.995 1.00 0.00 C ATOM 66 C PRO A 5 5.693 -6.673 0.339 1.00 0.00 C ATOM 67 O PRO A 5 5.356 -7.335 1.318 1.00 0.00 O ATOM 68 CB PRO A 5 7.024 -8.609 -0.784 1.00 0.00 C ATOM 69 CG PRO A 5 8.453 -8.069 -0.665 1.00 0.00 C ATOM 70 CD PRO A 5 8.518 -6.882 -1.629 1.00 0.00 C ATOM 0 HA PRO A 5 5.208 -7.539 -1.458 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.724 -9.148 0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.928 -9.303 -1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.672 -7.758 0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.185 -8.832 -0.930 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.063 -6.041 -1.201 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.017 -7.144 -2.562 1.00 0.00 H new ATOM 78 N THR A 6 5.817 -5.344 0.386 1.00 0.00 N ATOM 79 CA THR A 6 5.273 -4.433 1.429 1.00 0.00 C ATOM 80 C THR A 6 4.034 -3.700 0.801 1.00 0.00 C ATOM 81 O THR A 6 2.991 -3.643 1.443 1.00 0.00 O ATOM 82 CB THR A 6 6.342 -3.508 2.087 1.00 0.00 C ATOM 83 OG1 THR A 6 7.561 -4.211 2.304 1.00 0.00 O ATOM 84 CG2 THR A 6 5.935 -2.977 3.473 1.00 0.00 C ATOM 0 H THR A 6 6.325 -4.834 -0.337 1.00 0.00 H new ATOM 0 HA THR A 6 4.938 -5.004 2.295 1.00 0.00 H new ATOM 0 HB THR A 6 6.447 -2.682 1.384 1.00 0.00 H new ATOM 0 HG1 THR A 6 8.069 -4.251 1.467 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.728 -2.342 3.867 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.016 -2.397 3.385 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.772 -3.815 4.150 1.00 0.00 H new ATOM 92 N CYS A 7 4.234 -3.044 -0.338 1.00 0.00 N ATOM 93 CA CYS A 7 3.199 -2.582 -1.404 1.00 0.00 C ATOM 94 C CYS A 7 2.074 -3.482 -2.121 1.00 0.00 C ATOM 95 O CYS A 7 1.020 -3.051 -2.261 1.00 0.00 O ATOM 96 CB CYS A 7 3.936 -1.827 -2.475 1.00 0.00 C ATOM 97 SG CYS A 7 5.553 -1.074 -2.220 1.00 0.00 S ATOM 0 H CYS A 7 5.179 -2.775 -0.612 1.00 0.00 H new ATOM 0 HA CYS A 7 2.533 -2.065 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.045 -2.512 -3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.271 -1.027 -2.800 1.00 0.00 H new ATOM 0 HG CYS A 7 5.543 -0.388 -1.116 1.00 0.00 H new ATOM 103 N ARG A 8 2.558 -4.655 -2.407 1.00 0.00 N ATOM 104 CA ARG A 8 1.645 -5.795 -2.672 1.00 0.00 C ATOM 105 C ARG A 8 0.800 -6.194 -1.390 1.00 0.00 C ATOM 106 O ARG A 8 -0.425 -6.240 -1.448 1.00 0.00 O ATOM 107 CB ARG A 8 2.353 -6.910 -3.449 1.00 0.00 C ATOM 108 CG ARG A 8 2.280 -8.360 -2.907 1.00 0.00 C ATOM 109 CD ARG A 8 2.684 -9.451 -3.909 1.00 0.00 C ATOM 110 NE ARG A 8 2.273 -10.796 -3.430 1.00 0.00 N ATOM 111 CZ ARG A 8 1.859 -11.792 -4.207 1.00 0.00 C ATOM 112 NH1 ARG A 8 1.836 -11.753 -5.507 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.442 -12.861 -3.630 1.00 0.00 N ATOM 0 H ARG A 8 3.552 -4.874 -2.469 1.00 0.00 H new ATOM 0 HA ARG A 8 0.860 -5.490 -3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.948 -6.915 -4.461 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.406 -6.640 -3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.924 -8.437 -2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.261 -8.555 -2.572 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.223 -9.250 -4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.763 -9.429 -4.059 1.00 0.00 H new ATOM 0 HE ARG A 8 2.312 -10.969 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.150 -10.916 -5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.504 -12.560 -6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.437 -12.922 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.116 -13.649 -4.190 1.00 0.00 H new ATOM 126 N ASN A 9 1.546 -6.288 -0.287 1.00 0.00 N ATOM 127 CA ASN A 9 1.154 -6.026 1.119 1.00 0.00 C ATOM 128 C ASN A 9 0.324 -4.707 1.413 1.00 0.00 C ATOM 129 O ASN A 9 -0.500 -4.761 2.321 1.00 0.00 O ATOM 130 CB ASN A 9 2.426 -6.324 1.989 1.00 0.00 C ATOM 131 CG ASN A 9 2.752 -7.813 2.160 1.00 0.00 C ATOM 132 OD1 ASN A 9 2.562 -8.627 1.267 1.00 0.00 O ATOM 133 ND2 ASN A 9 3.248 -8.218 3.300 1.00 0.00 N ATOM 0 H ASN A 9 2.524 -6.573 -0.349 1.00 0.00 H new ATOM 0 HA ASN A 9 0.354 -6.701 1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.284 -5.828 1.535 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.287 -5.881 2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.472 -9.204 3.437 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.411 -7.548 4.052 1.00 0.00 H new ATOM 140 N ARG A 10 0.603 -3.549 0.830 1.00 0.00 N ATOM 141 CA ARG A 10 -0.116 -2.212 0.923 1.00 0.00 C ATOM 142 C ARG A 10 -1.318 -1.827 -0.120 1.00 0.00 C ATOM 143 O ARG A 10 -2.085 -1.007 0.220 1.00 0.00 O ATOM 144 CB ARG A 10 0.804 -1.045 1.259 1.00 0.00 C ATOM 145 CG ARG A 10 0.209 0.396 1.236 1.00 0.00 C ATOM 146 CD ARG A 10 -0.643 0.705 2.491 1.00 0.00 C ATOM 147 NE ARG A 10 -0.331 2.053 3.026 1.00 0.00 N ATOM 148 CZ ARG A 10 0.717 2.341 3.798 1.00 0.00 C ATOM 149 NH1 ARG A 10 1.527 1.455 4.297 1.00 0.00 N ATOM 150 NH2 ARG A 10 0.945 3.579 4.053 1.00 0.00 N ATOM 0 H ARG A 10 1.411 -3.477 0.212 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.738 -2.434 1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.213 -1.220 2.254 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.641 -1.070 0.561 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.021 1.120 1.165 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.406 0.518 0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.702 0.646 2.240 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.454 -0.047 3.257 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.965 2.815 2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.380 0.464 4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.310 1.751 4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.334 4.300 3.669 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.737 3.841 4.640 1.00 0.00 H new ATOM 163 N THR A 11 -1.131 -2.483 -1.203 1.00 0.00 N ATOM 164 CA THR A 11 -2.159 -2.809 -2.232 1.00 0.00 C ATOM 165 C THR A 11 -3.370 -3.601 -1.603 1.00 0.00 C ATOM 166 O THR A 11 -4.526 -3.325 -1.823 1.00 0.00 O ATOM 167 CB THR A 11 -1.449 -3.524 -3.378 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.709 -2.677 -4.247 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.461 -4.288 -4.272 1.00 0.00 C ATOM 0 H THR A 11 -0.212 -2.849 -1.451 1.00 0.00 H new ATOM 0 HA THR A 11 -2.623 -1.909 -2.636 1.00 0.00 H new ATOM 0 HB THR A 11 -0.753 -4.191 -2.869 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.179 -2.513 -3.866 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.927 -4.788 -5.080 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.989 -5.030 -3.672 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.179 -3.584 -4.692 1.00 0.00 H new ATOM 177 N ARG A 12 -2.881 -4.548 -0.816 1.00 0.00 N ATOM 178 CA ARG A 12 -3.492 -5.402 0.280 1.00 0.00 C ATOM 179 C ARG A 12 -4.158 -4.718 1.520 1.00 0.00 C ATOM 180 O ARG A 12 -5.299 -4.984 1.876 1.00 0.00 O ATOM 181 CB ARG A 12 -2.340 -6.467 0.563 1.00 0.00 C ATOM 182 CG ARG A 12 -2.191 -7.220 1.874 1.00 0.00 C ATOM 183 CD ARG A 12 -2.513 -6.405 3.157 1.00 0.00 C ATOM 184 NE ARG A 12 -2.598 -7.280 4.348 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.586 -7.281 5.238 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.695 -6.614 5.109 1.00 0.00 N ATOM 187 NH2 ARG A 12 -3.428 -7.987 6.299 1.00 0.00 N ATOM 0 H ARG A 12 -1.898 -4.798 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.430 -5.847 -0.052 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.425 -7.224 -0.216 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.396 -5.947 0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.843 -8.093 1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.168 -7.588 1.946 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.742 -5.650 3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.456 -5.875 3.026 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.834 -7.938 4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.851 -6.040 4.280 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.408 -6.665 5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.569 -8.520 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.162 -8.015 7.007 1.00 0.00 H new ATOM 200 N HIS A 13 -3.317 -3.941 2.169 1.00 0.00 N ATOM 201 CA HIS A 13 -3.433 -2.613 2.886 1.00 0.00 C ATOM 202 C HIS A 13 -4.098 -1.440 2.057 1.00 0.00 C ATOM 203 O HIS A 13 -4.805 -0.592 2.513 1.00 0.00 O ATOM 204 CB HIS A 13 -2.283 -2.221 3.869 1.00 0.00 C ATOM 205 CG HIS A 13 -2.198 -3.041 5.155 1.00 0.00 C ATOM 206 ND1 HIS A 13 -2.296 -4.424 5.199 1.00 0.00 N ATOM 207 CD2 HIS A 13 -1.926 -2.523 6.431 1.00 0.00 C ATOM 208 CE1 HIS A 13 -2.048 -4.621 6.532 1.00 0.00 C ATOM 209 NE2 HIS A 13 -1.841 -3.546 7.354 1.00 0.00 N ATOM 0 H HIS A 13 -2.349 -4.256 2.237 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.210 -2.840 3.616 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.334 -2.309 3.341 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.402 -1.171 4.137 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.801 -1.475 6.658 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.016 -5.623 6.934 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.672 -3.511 8.359 1.00 0.00 H new ATOM 217 N LEU A 14 -3.871 -1.604 0.737 1.00 0.00 N ATOM 218 CA LEU A 14 -4.935 -1.033 -0.151 1.00 0.00 C ATOM 219 C LEU A 14 -6.437 -1.465 0.098 1.00 0.00 C ATOM 220 O LEU A 14 -7.165 -0.533 0.460 1.00 0.00 O ATOM 221 CB LEU A 14 -4.396 -0.915 -1.628 1.00 0.00 C ATOM 222 CG LEU A 14 -5.529 -0.647 -2.635 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.774 0.837 -2.882 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.387 -1.315 -3.985 1.00 0.00 C ATOM 0 H LEU A 14 -3.075 -2.062 0.293 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.116 -0.010 0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.664 -0.110 -1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.879 -1.835 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.379 -1.102 -2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.584 0.957 -3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.046 1.322 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.867 1.295 -3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.241 -1.056 -4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.469 -0.975 -4.465 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.348 -2.396 -3.854 1.00 0.00 H new ATOM 236 N PRO A 15 -6.863 -2.687 0.067 1.00 0.00 N ATOM 237 CA PRO A 15 -8.106 -2.890 0.950 1.00 0.00 C ATOM 238 C PRO A 15 -8.127 -2.598 2.467 1.00 0.00 C ATOM 239 O PRO A 15 -9.004 -2.913 3.226 1.00 0.00 O ATOM 240 CB PRO A 15 -8.260 -4.414 0.756 1.00 0.00 C ATOM 241 CG PRO A 15 -8.114 -4.512 -0.752 1.00 0.00 C ATOM 242 CD PRO A 15 -6.758 -3.735 -0.927 1.00 0.00 C ATOM 0 HA PRO A 15 -8.861 -2.166 0.643 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.493 -4.980 1.285 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.225 -4.782 1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.055 -5.543 -1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.940 -4.041 -1.285 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.896 -4.378 -0.748 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.650 -3.330 -1.933 1.00 0.00 H new ATOM 250 N LEU A 16 -6.940 -2.073 2.874 1.00 0.00 N ATOM 251 CA LEU A 16 -6.947 -1.190 4.066 1.00 0.00 C ATOM 252 C LEU A 16 -7.508 0.264 3.829 1.00 0.00 C ATOM 253 O LEU A 16 -6.925 1.267 4.230 1.00 0.00 O ATOM 254 CB LEU A 16 -5.621 -1.316 4.864 1.00 0.00 C ATOM 255 CG LEU A 16 -5.750 -1.384 6.397 1.00 0.00 C ATOM 256 CD1 LEU A 16 -4.740 -2.303 7.063 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.577 -0.020 7.057 1.00 0.00 C ATOM 0 H LEU A 16 -6.033 -2.229 2.433 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.717 -1.567 4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.101 -2.212 4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.988 -0.465 4.612 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.757 -1.774 6.542 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.897 -2.295 8.142 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.866 -3.317 6.685 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.731 -1.956 6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.677 -0.123 8.137 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.590 0.376 6.820 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.341 0.663 6.686 1.00 0.00 H new ATOM 269 N GLN A 17 -8.585 0.327 3.033 1.00 0.00 N ATOM 270 CA GLN A 17 -9.067 1.504 2.273 1.00 0.00 C ATOM 271 C GLN A 17 -10.052 2.512 2.947 1.00 0.00 C ATOM 272 O GLN A 17 -11.223 2.616 2.584 1.00 0.00 O ATOM 273 CB GLN A 17 -9.503 1.033 0.854 1.00 0.00 C ATOM 274 CG GLN A 17 -10.768 0.123 0.773 1.00 0.00 C ATOM 275 CD GLN A 17 -11.418 0.047 -0.607 1.00 0.00 C ATOM 276 OE1 GLN A 17 -12.319 0.803 -0.949 1.00 0.00 O ATOM 277 NE2 GLN A 17 -10.990 -0.867 -1.439 1.00 0.00 N ATOM 0 H GLN A 17 -9.183 -0.487 2.890 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.205 2.169 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.681 1.917 0.242 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.669 0.496 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.493 -0.885 1.085 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.507 0.488 1.487 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.240 -1.500 -1.160 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.406 -0.947 -2.367 1.00 0.00 H new ATOM 286 N PHE A 18 -9.527 3.364 3.817 1.00 0.00 N ATOM 287 CA PHE A 18 -9.667 4.828 3.901 1.00 0.00 C ATOM 288 C PHE A 18 -9.219 5.675 2.639 1.00 0.00 C ATOM 289 O PHE A 18 -9.690 6.768 2.348 1.00 0.00 O ATOM 290 CB PHE A 18 -8.739 5.265 5.068 1.00 0.00 C ATOM 291 CG PHE A 18 -9.168 5.632 6.462 1.00 0.00 C ATOM 292 CD1 PHE A 18 -10.312 5.082 7.021 1.00 0.00 C ATOM 293 CD2 PHE A 18 -8.549 6.759 7.030 1.00 0.00 C ATOM 294 CE1 PHE A 18 -10.816 5.620 8.195 1.00 0.00 C ATOM 295 CE2 PHE A 18 -9.056 7.290 8.198 1.00 0.00 C ATOM 296 CZ PHE A 18 -10.193 6.725 8.790 1.00 0.00 C ATOM 0 H PHE A 18 -8.926 3.018 4.565 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.734 5.023 4.013 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.019 4.455 5.188 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.188 6.128 4.695 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.804 4.245 6.548 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.686 7.204 6.557 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.692 5.186 8.653 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.576 8.142 8.656 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.589 7.141 9.705 1.00 0.00 H new ATOM 306 N SER A 19 -8.365 4.998 1.825 1.00 0.00 N ATOM 307 CA SER A 19 -7.578 5.438 0.655 1.00 0.00 C ATOM 308 C SER A 19 -7.955 4.527 -0.565 1.00 0.00 C ATOM 309 O SER A 19 -7.901 3.301 -0.493 1.00 0.00 O ATOM 310 CB SER A 19 -6.073 5.501 1.016 1.00 0.00 C ATOM 311 OG SER A 19 -5.711 5.167 2.361 1.00 0.00 O ATOM 0 H SER A 19 -8.196 4.008 2.002 1.00 0.00 H new ATOM 0 HA SER A 19 -7.819 6.457 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.536 4.831 0.345 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.718 6.511 0.811 1.00 0.00 H new ATOM 0 HG SER A 19 -5.014 5.781 2.674 1.00 0.00 H new ATOM 317 N ARG A 20 -8.445 5.142 -1.645 1.00 0.00 N ATOM 318 CA ARG A 20 -8.325 4.624 -3.036 1.00 0.00 C ATOM 319 C ARG A 20 -7.075 5.200 -3.801 1.00 0.00 C ATOM 320 O ARG A 20 -7.203 6.035 -4.693 1.00 0.00 O ATOM 321 CB ARG A 20 -9.682 4.662 -3.758 1.00 0.00 C ATOM 322 CG ARG A 20 -9.899 3.718 -4.969 1.00 0.00 C ATOM 323 CD ARG A 20 -9.650 2.225 -4.657 1.00 0.00 C ATOM 324 NE ARG A 20 -9.802 1.393 -5.875 1.00 0.00 N ATOM 325 CZ ARG A 20 -8.811 0.844 -6.570 1.00 0.00 C ATOM 326 NH1 ARG A 20 -7.552 1.123 -6.405 1.00 0.00 N ATOM 327 NH2 ARG A 20 -9.124 -0.012 -7.476 1.00 0.00 N ATOM 0 H ARG A 20 -8.946 6.029 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.081 3.562 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.456 4.442 -3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.848 5.684 -4.099 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.920 3.837 -5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.236 4.025 -5.778 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.647 2.098 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.350 1.888 -3.893 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.751 1.227 -6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.269 1.806 -5.702 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.847 0.659 -6.978 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.103 -0.247 -7.639 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.393 -0.456 -8.032 1.00 0.00 H new ATOM 340 N THR A 21 -5.886 4.838 -3.321 1.00 0.00 N ATOM 341 CA THR A 21 -4.610 5.572 -3.538 1.00 0.00 C ATOM 342 C THR A 21 -4.440 6.816 -2.582 1.00 0.00 C ATOM 343 O THR A 21 -4.193 7.943 -3.000 1.00 0.00 O ATOM 344 CB THR A 21 -4.355 5.807 -5.036 1.00 0.00 C ATOM 345 OG1 THR A 21 -4.855 7.047 -5.524 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.056 4.691 -5.866 1.00 0.00 C ATOM 0 H THR A 21 -5.765 4.001 -2.750 1.00 0.00 H new ATOM 0 HA THR A 21 -3.782 4.937 -3.222 1.00 0.00 H new ATOM 0 HB THR A 21 -3.271 5.805 -5.146 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.825 7.084 -5.390 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.874 4.859 -6.928 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.656 3.718 -5.579 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.129 4.714 -5.673 1.00 0.00 H new ATOM 354 N GLY A 22 -4.732 6.578 -1.289 1.00 0.00 N ATOM 355 CA GLY A 22 -4.509 7.551 -0.189 1.00 0.00 C ATOM 356 C GLY A 22 -3.447 7.209 0.898 1.00 0.00 C ATOM 357 O GLY A 22 -3.607 7.757 1.992 1.00 0.00 O ATOM 0 H GLY A 22 -5.134 5.697 -0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.228 8.503 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.463 7.706 0.316 1.00 0.00 H new ATOM 361 N PRO A 23 -2.369 6.389 0.730 1.00 0.00 N ATOM 362 CA PRO A 23 -1.886 5.798 -0.573 1.00 0.00 C ATOM 363 C PRO A 23 -1.674 4.263 -0.762 1.00 0.00 C ATOM 364 O PRO A 23 -0.784 3.704 -0.049 1.00 0.00 O ATOM 365 CB PRO A 23 -0.516 6.538 -0.506 1.00 0.00 C ATOM 366 CG PRO A 23 -0.011 6.234 0.909 1.00 0.00 C ATOM 367 CD PRO A 23 -1.283 6.297 1.751 1.00 0.00 C ATOM 0 HA PRO A 23 -2.604 5.919 -1.384 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.175 6.172 -1.266 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.631 7.610 -0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.462 5.254 0.966 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.728 6.964 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.394 5.412 2.378 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.282 7.161 2.416 1.00 0.00 H new ATOM 375 N LEU A 24 -2.244 3.493 -1.707 1.00 0.00 N ATOM 376 CA LEU A 24 -2.085 2.002 -1.632 1.00 0.00 C ATOM 377 C LEU A 24 -2.139 1.076 -2.870 1.00 0.00 C ATOM 378 O LEU A 24 -3.121 1.029 -3.594 1.00 0.00 O ATOM 379 CB LEU A 24 -2.980 1.460 -0.478 1.00 0.00 C ATOM 380 CG LEU A 24 -3.832 2.363 0.432 1.00 0.00 C ATOM 381 CD1 LEU A 24 -3.025 3.121 1.478 1.00 0.00 C ATOM 382 CD2 LEU A 24 -4.609 3.427 -0.342 1.00 0.00 C ATOM 0 H LEU A 24 -2.792 3.838 -2.495 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.010 1.932 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.667 0.746 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.322 0.894 0.181 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.504 1.653 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.695 3.735 2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.507 2.411 2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.295 3.760 0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.190 4.032 0.354 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.911 4.066 -0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.281 2.943 -1.051 1.00 0.00 H new ATOM 394 N CYS A 25 -1.096 0.290 -3.096 1.00 0.00 N ATOM 395 CA CYS A 25 0.359 0.630 -2.978 1.00 0.00 C ATOM 396 C CYS A 25 1.176 1.005 -4.205 1.00 0.00 C ATOM 397 O CYS A 25 2.294 1.476 -3.877 1.00 0.00 O ATOM 398 CB CYS A 25 1.109 -0.450 -2.061 1.00 0.00 C ATOM 399 SG CYS A 25 2.340 0.608 -1.051 1.00 0.00 S ATOM 0 H CYS A 25 -1.229 -0.678 -3.389 1.00 0.00 H new ATOM 0 HA CYS A 25 0.308 1.612 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.411 -0.982 -1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.623 -1.200 -2.662 1.00 0.00 H new ATOM 0 HG CYS A 25 3.557 0.250 -1.338 1.00 0.00 H new ATOM 405 N PRO A 26 0.834 1.160 -5.450 1.00 0.00 N ATOM 406 CA PRO A 26 1.260 2.361 -6.198 1.00 0.00 C ATOM 407 C PRO A 26 0.490 3.669 -5.847 1.00 0.00 C ATOM 408 O PRO A 26 0.601 4.662 -6.608 1.00 0.00 O ATOM 409 CB PRO A 26 1.087 1.909 -7.634 1.00 0.00 C ATOM 410 CG PRO A 26 0.275 0.605 -7.553 1.00 0.00 C ATOM 411 CD PRO A 26 -0.364 0.606 -6.133 1.00 0.00 C ATOM 0 HA PRO A 26 2.277 2.669 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.564 2.662 -8.223 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.052 1.743 -8.113 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.490 0.569 -8.329 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.915 -0.266 -7.696 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.247 1.240 -6.051 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.649 -0.385 -5.781 1.00 0.00 H new ATOM 419 N ALA A 27 -0.200 3.820 -4.718 1.00 0.00 N ATOM 420 CA ALA A 27 -0.185 5.184 -4.089 1.00 0.00 C ATOM 421 C ALA A 27 1.080 5.346 -3.175 1.00 0.00 C ATOM 422 O ALA A 27 1.279 6.391 -2.555 1.00 0.00 O ATOM 423 CB ALA A 27 -1.554 5.389 -3.421 1.00 0.00 C ATOM 0 H ALA A 27 -0.739 3.100 -4.237 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.071 5.993 -4.810 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.586 6.372 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.340 5.322 -4.173 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.709 4.619 -2.665 1.00 0.00 H new ATOM 429 N CYS A 28 2.075 4.407 -3.176 1.00 0.00 N ATOM 430 CA CYS A 28 3.096 4.464 -2.089 1.00 0.00 C ATOM 431 C CYS A 28 4.227 5.538 -2.271 1.00 0.00 C ATOM 432 O CYS A 28 4.823 5.652 -3.343 1.00 0.00 O ATOM 433 CB CYS A 28 3.591 3.059 -1.699 1.00 0.00 C ATOM 434 SG CYS A 28 5.250 2.717 -2.396 1.00 0.00 S ATOM 0 H CYS A 28 2.188 3.659 -3.860 1.00 0.00 H new ATOM 0 HA CYS A 28 2.570 4.857 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.626 2.973 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.884 2.310 -2.056 1.00 0.00 H new ATOM 0 HG CYS A 28 5.470 1.436 -2.384 1.00 0.00 H new ATOM 440 N MET A 29 4.424 6.425 -1.293 1.00 0.00 N ATOM 441 CA MET A 29 5.687 7.192 -1.120 1.00 0.00 C ATOM 442 C MET A 29 6.305 7.076 0.316 1.00 0.00 C ATOM 443 O MET A 29 6.170 7.965 1.154 1.00 0.00 O ATOM 444 CB MET A 29 5.389 8.633 -1.624 1.00 0.00 C ATOM 445 CG MET A 29 4.050 9.237 -1.146 1.00 0.00 C ATOM 446 SD MET A 29 3.125 9.973 -2.513 1.00 0.00 S ATOM 447 CE MET A 29 4.404 10.988 -3.273 1.00 0.00 C ATOM 0 H MET A 29 3.718 6.641 -0.590 1.00 0.00 H new ATOM 0 HA MET A 29 6.496 6.770 -1.716 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.199 9.287 -1.302 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.398 8.628 -2.714 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.448 8.460 -0.675 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.243 9.995 -0.387 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.949 11.870 -3.723 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.122 11.298 -2.513 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.917 10.411 -4.043 1.00 0.00 H new ATOM 457 N LYS A 30 6.865 5.899 0.641 1.00 0.00 N ATOM 458 CA LYS A 30 7.426 5.543 1.974 1.00 0.00 C ATOM 459 C LYS A 30 8.955 5.225 1.868 1.00 0.00 C ATOM 460 O LYS A 30 9.419 4.686 0.862 1.00 0.00 O ATOM 461 CB LYS A 30 6.563 4.432 2.666 1.00 0.00 C ATOM 462 CG LYS A 30 5.185 4.862 3.248 1.00 0.00 C ATOM 463 CD LYS A 30 4.085 5.182 2.200 1.00 0.00 C ATOM 464 CE LYS A 30 2.915 6.085 2.659 1.00 0.00 C ATOM 465 NZ LYS A 30 3.394 7.231 3.460 1.00 0.00 N ATOM 0 H LYS A 30 6.947 5.138 -0.033 1.00 0.00 H new ATOM 0 HA LYS A 30 7.362 6.403 2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.390 3.637 1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.152 4.002 3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.821 4.067 3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.333 5.743 3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.562 5.657 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.667 4.238 1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.373 6.451 1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.211 5.498 3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.639 7.942 3.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.658 6.904 4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.223 7.655 2.998 1.00 0.00 H new ATOM 478 N ALA A 31 9.763 5.682 2.829 1.00 0.00 N ATOM 479 CA ALA A 31 11.246 5.549 2.773 1.00 0.00 C ATOM 480 C ALA A 31 11.916 6.476 1.707 1.00 0.00 C ATOM 481 O ALA A 31 13.073 6.893 1.759 1.00 0.00 O ATOM 482 CB ALA A 31 11.529 4.049 2.561 1.00 0.00 C ATOM 0 H ALA A 31 9.424 6.153 3.668 1.00 0.00 H new ATOM 0 HA ALA A 31 11.701 5.895 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.605 3.885 2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 31 11.113 3.479 3.392 1.00 0.00 H new ATOM 0 HB3 ALA A 31 11.068 3.720 1.629 1.00 0.00 H new TER 488 ALA A 31