USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 7 HIS : no HD1:sc= -0.241 K(o=-0.24,f=-1.2) USER MOD Single : A 10 ASN : amide:sc= -0.387 K(o=-0.39,f=-1.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.265 X(o=-0.26,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.955 0.134 3.502 1.00 0.00 N ATOM 54 CA LEU A 4 -7.766 -0.658 3.803 1.00 0.00 C ATOM 55 C LEU A 4 -6.969 -0.934 2.528 1.00 0.00 C ATOM 56 O LEU A 4 -5.767 -1.192 2.582 1.00 0.00 O ATOM 57 CB LEU A 4 -8.186 -1.985 4.446 1.00 0.00 C ATOM 58 CG LEU A 4 -8.211 -1.839 5.971 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.194 -0.734 6.365 1.00 0.00 C ATOM 60 CD2 LEU A 4 -8.654 -3.161 6.601 1.00 0.00 C ATOM 0 HA LEU A 4 -7.135 -0.098 4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.171 -2.279 4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.492 -2.775 4.159 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.214 -1.580 6.326 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.210 -0.632 7.450 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.881 0.209 5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.192 -0.991 6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.672 -3.059 7.686 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.651 -3.418 6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.954 -3.949 6.323 1.00 0.00 H new ATOM 72 N ILE A 5 -7.649 -0.886 1.385 1.00 0.00 N ATOM 73 CA ILE A 5 -6.994 -1.141 0.110 1.00 0.00 C ATOM 74 C ILE A 5 -6.154 0.050 -0.351 1.00 0.00 C ATOM 75 O ILE A 5 -5.091 -0.121 -0.945 1.00 0.00 O ATOM 76 CB ILE A 5 -8.034 -1.485 -0.958 1.00 0.00 C ATOM 77 CG1 ILE A 5 -9.080 -2.430 -0.362 1.00 0.00 C ATOM 78 CG2 ILE A 5 -7.345 -2.165 -2.143 1.00 0.00 C ATOM 79 CD1 ILE A 5 -8.383 -3.616 0.313 1.00 0.00 C ATOM 0 H ILE A 5 -8.645 -0.675 1.318 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.321 -1.987 0.254 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.521 -0.572 -1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.694 -1.896 0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.749 -2.787 -1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.087 -2.410 -2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.600 -1.491 -2.566 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.857 -3.079 -1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.132 -4.286 0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.788 -4.156 -0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.732 -3.251 1.108 1.00 0.00 H new ATOM 91 N PRO A 6 -6.614 1.240 -0.092 1.00 0.00 N ATOM 92 CA PRO A 6 -5.901 2.492 -0.487 1.00 0.00 C ATOM 93 C PRO A 6 -4.502 2.567 0.117 1.00 0.00 C ATOM 94 O PRO A 6 -3.662 3.348 -0.330 1.00 0.00 O ATOM 95 CB PRO A 6 -6.797 3.619 0.056 1.00 0.00 C ATOM 96 CG PRO A 6 -8.132 2.990 0.296 1.00 0.00 C ATOM 97 CD PRO A 6 -7.864 1.521 0.609 1.00 0.00 C ATOM 0 HA PRO A 6 -5.749 2.552 -1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.389 4.035 0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.872 4.439 -0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.647 3.476 1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.772 3.090 -0.581 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.769 1.351 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.673 0.882 0.256 1.00 0.00 H new ATOM 105 N HIS A 7 -4.262 1.747 1.133 1.00 0.00 N ATOM 106 CA HIS A 7 -2.962 1.722 1.795 1.00 0.00 C ATOM 107 C HIS A 7 -2.022 0.754 1.088 1.00 0.00 C ATOM 108 O HIS A 7 -0.843 1.047 0.894 1.00 0.00 O ATOM 109 CB HIS A 7 -3.130 1.299 3.257 1.00 0.00 C ATOM 110 CG HIS A 7 -1.791 1.319 3.942 1.00 0.00 C ATOM 111 ND1 HIS A 7 -0.757 2.139 3.522 1.00 0.00 N ATOM 112 CD2 HIS A 7 -1.305 0.624 5.023 1.00 0.00 C ATOM 113 CE1 HIS A 7 0.291 1.922 4.339 1.00 0.00 C ATOM 114 NE2 HIS A 7 0.011 1.007 5.271 1.00 0.00 N ATOM 0 H HIS A 7 -4.946 1.094 1.515 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.533 2.723 1.754 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.820 1.973 3.765 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.563 0.300 3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.859 -0.107 5.593 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.242 2.426 4.251 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.628 0.663 6.006 1.00 0.00 H new ATOM 122 N ALA A 8 -2.551 -0.404 0.705 1.00 0.00 N ATOM 123 CA ALA A 8 -1.751 -1.409 0.021 1.00 0.00 C ATOM 124 C ALA A 8 -1.354 -0.925 -1.366 1.00 0.00 C ATOM 125 O ALA A 8 -0.267 -1.229 -1.857 1.00 0.00 O ATOM 126 CB ALA A 8 -2.539 -2.714 -0.097 1.00 0.00 C ATOM 0 H ALA A 8 -3.525 -0.667 0.856 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.847 -1.583 0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.932 -3.460 -0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.794 -3.076 0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.453 -2.537 -0.664 1.00 0.00 H new ATOM 132 N ILE A 9 -2.246 -0.171 -1.991 1.00 0.00 N ATOM 133 CA ILE A 9 -1.991 0.356 -3.324 1.00 0.00 C ATOM 134 C ILE A 9 -0.835 1.349 -3.293 1.00 0.00 C ATOM 135 O ILE A 9 -0.254 1.675 -4.329 1.00 0.00 O ATOM 136 CB ILE A 9 -3.247 1.045 -3.862 1.00 0.00 C ATOM 137 CG1 ILE A 9 -4.353 0.006 -4.059 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.931 1.712 -5.202 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.681 0.718 -4.325 1.00 0.00 C ATOM 0 H ILE A 9 -3.151 0.089 -1.598 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.725 -0.473 -3.979 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.579 1.801 -3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.106 -0.650 -4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.437 -0.624 -3.173 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.826 2.202 -5.584 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.143 2.452 -5.063 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.598 0.957 -5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.469 -0.022 -4.465 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.929 1.355 -3.476 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.593 1.329 -5.223 1.00 0.00 H new ATOM 151 N ASN A 10 -0.506 1.827 -2.098 1.00 0.00 N ATOM 152 CA ASN A 10 0.581 2.785 -1.936 1.00 0.00 C ATOM 153 C ASN A 10 1.894 2.061 -1.652 1.00 0.00 C ATOM 154 O ASN A 10 2.966 2.528 -2.036 1.00 0.00 O ATOM 155 CB ASN A 10 0.254 3.737 -0.783 1.00 0.00 C ATOM 156 CG ASN A 10 -0.669 4.849 -1.268 1.00 0.00 C ATOM 157 OD1 ASN A 10 -0.517 5.340 -2.387 1.00 0.00 O ATOM 158 ND2 ASN A 10 -1.625 5.277 -0.490 1.00 0.00 N ATOM 0 H ASN A 10 -0.975 1.568 -1.230 1.00 0.00 H new ATOM 0 HA ASN A 10 0.691 3.353 -2.860 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.222 3.187 0.029 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.173 4.165 -0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.248 6.019 -0.808 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.750 4.869 0.437 1.00 0.00 H new ATOM 165 N ALA A 11 1.802 0.920 -0.977 1.00 0.00 N ATOM 166 CA ALA A 11 2.990 0.142 -0.647 1.00 0.00 C ATOM 167 C ALA A 11 3.789 -0.174 -1.906 1.00 0.00 C ATOM 168 O ALA A 11 4.963 -0.534 -1.834 1.00 0.00 O ATOM 169 CB ALA A 11 2.587 -1.161 0.044 1.00 0.00 C ATOM 0 H ALA A 11 0.924 0.516 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 11 3.612 0.732 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.481 -1.736 0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.042 -0.934 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.951 -1.744 -0.622 1.00 0.00 H new ATOM 175 N VAL A 12 3.144 -0.036 -3.059 1.00 0.00 N ATOM 176 CA VAL A 12 3.800 -0.309 -4.332 1.00 0.00 C ATOM 177 C VAL A 12 5.000 0.607 -4.522 1.00 0.00 C ATOM 178 O VAL A 12 5.792 0.425 -5.445 1.00 0.00 O ATOM 179 CB VAL A 12 2.813 -0.124 -5.486 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.528 -0.359 -6.819 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.667 -1.129 -5.339 1.00 0.00 C ATOM 0 H VAL A 12 2.172 0.262 -3.138 1.00 0.00 H new ATOM 0 HA VAL A 12 4.148 -1.342 -4.325 1.00 0.00 H new ATOM 0 HB VAL A 12 2.416 0.891 -5.464 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.822 -0.226 -7.639 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.345 0.355 -6.925 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.927 -1.373 -6.844 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.962 -0.999 -6.160 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.067 -2.143 -5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.155 -0.961 -4.391 1.00 0.00 H new ATOM 191 N SER A 13 5.131 1.586 -3.638 1.00 0.00 N ATOM 192 CA SER A 13 6.239 2.514 -3.699 1.00 0.00 C ATOM 193 C SER A 13 7.341 2.053 -2.767 1.00 0.00 C ATOM 194 O SER A 13 8.504 2.405 -2.948 1.00 0.00 O ATOM 195 CB SER A 13 5.779 3.919 -3.312 1.00 0.00 C ATOM 196 OG SER A 13 6.911 4.703 -2.957 1.00 0.00 O ATOM 0 H SER A 13 4.480 1.754 -2.871 1.00 0.00 H new ATOM 0 HA SER A 13 6.620 2.544 -4.720 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.248 4.382 -4.144 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.081 3.868 -2.476 1.00 0.00 H new ATOM 0 HG SER A 13 6.619 5.605 -2.710 1.00 0.00 H new ATOM 202 N ALA A 14 6.975 1.256 -1.767 1.00 0.00 N ATOM 203 CA ALA A 14 7.962 0.763 -0.828 1.00 0.00 C ATOM 204 C ALA A 14 8.794 -0.313 -1.465 1.00 0.00 C ATOM 205 O ALA A 14 9.979 -0.439 -1.193 1.00 0.00 O ATOM 206 CB ALA A 14 7.302 0.253 0.454 1.00 0.00 C ATOM 0 H ALA A 14 6.019 0.946 -1.592 1.00 0.00 H new ATOM 0 HA ALA A 14 8.615 1.592 -0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.069 -0.110 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.749 1.065 0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.617 -0.560 0.212 1.00 0.00 H new ATOM 212 N ILE A 15 8.188 -1.049 -2.349 1.00 0.00 N ATOM 213 CA ILE A 15 8.911 -2.061 -3.066 1.00 0.00 C ATOM 214 C ILE A 15 10.040 -1.377 -3.798 1.00 0.00 C ATOM 215 O ILE A 15 11.222 -1.581 -3.521 1.00 0.00 O ATOM 216 CB ILE A 15 7.940 -2.689 -4.044 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.640 -3.094 -5.352 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.855 -1.656 -4.318 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.800 -4.150 -6.075 1.00 0.00 C ATOM 0 H ILE A 15 7.200 -0.970 -2.591 1.00 0.00 H new ATOM 0 HA ILE A 15 9.322 -2.831 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 15 7.518 -3.601 -3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.774 -2.221 -5.991 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.634 -3.488 -5.138 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.130 -2.067 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.352 -1.401 -3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.305 -0.760 -4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.296 -4.437 -7.002 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.689 -5.026 -5.436 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.816 -3.739 -6.302 1.00 0.00 H new ATOM 231 N ALA A 16 9.630 -0.539 -4.719 1.00 0.00 N ATOM 232 CA ALA A 16 10.554 0.241 -5.517 1.00 0.00 C ATOM 233 C ALA A 16 11.402 1.142 -4.621 1.00 0.00 C ATOM 234 O ALA A 16 12.597 1.309 -4.866 1.00 0.00 O ATOM 235 CB ALA A 16 9.783 1.099 -6.522 1.00 0.00 C ATOM 0 H ALA A 16 8.647 -0.376 -4.939 1.00 0.00 H new ATOM 0 HA ALA A 16 11.210 -0.444 -6.054 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.486 1.682 -7.117 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.199 0.454 -7.178 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.114 1.773 -5.987 1.00 0.00 H new ATOM 241 N LYS A 17 10.794 1.732 -3.582 1.00 0.00 N ATOM 242 CA LYS A 17 11.553 2.605 -2.698 1.00 0.00 C ATOM 243 C LYS A 17 12.372 1.797 -1.695 1.00 0.00 C ATOM 244 O LYS A 17 13.445 2.233 -1.275 1.00 0.00 O ATOM 245 CB LYS A 17 10.624 3.567 -1.955 1.00 0.00 C ATOM 246 CG LYS A 17 11.462 4.583 -1.175 1.00 0.00 C ATOM 247 CD LYS A 17 10.537 5.574 -0.467 1.00 0.00 C ATOM 248 CE LYS A 17 11.374 6.566 0.341 1.00 0.00 C ATOM 249 NZ LYS A 17 10.493 7.644 0.873 1.00 0.00 N ATOM 0 H LYS A 17 9.808 1.621 -3.344 1.00 0.00 H new ATOM 0 HA LYS A 17 12.238 3.184 -3.318 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.974 4.082 -2.663 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.978 3.013 -1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.088 4.070 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.131 5.114 -1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.929 6.106 -1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.851 5.041 0.191 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.874 6.052 1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.154 6.996 -0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.063 8.318 1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.036 8.141 0.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.765 7.226 1.486 1.00 0.00 H new ATOM 263 N HIS A 18 11.873 0.621 -1.308 1.00 0.00 N ATOM 264 CA HIS A 18 12.592 -0.218 -0.347 1.00 0.00 C ATOM 265 C HIS A 18 13.268 -1.393 -1.053 1.00 0.00 C ATOM 266 O HIS A 18 13.713 -2.341 -0.408 1.00 0.00 O ATOM 267 CB HIS A 18 11.629 -0.747 0.722 1.00 0.00 C ATOM 268 CG HIS A 18 12.390 -1.054 1.984 1.00 0.00 C ATOM 269 ND1 HIS A 18 13.381 -0.215 2.472 1.00 0.00 N ATOM 270 CD2 HIS A 18 12.320 -2.103 2.867 1.00 0.00 C ATOM 271 CE1 HIS A 18 13.862 -0.768 3.600 1.00 0.00 C ATOM 272 NE2 HIS A 18 13.250 -1.920 3.886 1.00 0.00 N ATOM 0 H HIS A 18 10.989 0.233 -1.638 1.00 0.00 H new ATOM 0 HA HIS A 18 13.358 0.394 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.854 -0.008 0.924 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.127 -1.645 0.361 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.646 -2.943 2.783 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.647 -0.333 4.201 1.00 0.00 H new ATOM 0 HE2 HIS A 18 13.426 -2.534 4.681 1.00 0.00 H new