USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 64 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.396 K(o=-0.4,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 2.596 0.647 1.451 1.00 0.00 N ATOM 91 CA ASP A 6 1.748 1.539 0.668 1.00 0.00 C ATOM 92 C ASP A 6 1.544 1.010 -0.752 1.00 0.00 C ATOM 93 O ASP A 6 0.772 1.575 -1.526 1.00 0.00 O ATOM 94 CB ASP A 6 2.357 2.941 0.616 1.00 0.00 C ATOM 95 CG ASP A 6 2.424 3.594 1.983 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.544 3.307 2.822 1.00 0.00 O ATOM 97 OD2 ASP A 6 3.355 4.394 2.214 1.00 0.00 O ATOM 0 HA ASP A 6 0.775 1.586 1.158 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.361 2.883 0.195 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.766 3.566 -0.054 1.00 0.00 H new ATOM 102 N LYS A 7 2.239 -0.074 -1.089 1.00 0.00 N ATOM 103 CA LYS A 7 2.126 -0.669 -2.417 1.00 0.00 C ATOM 104 C LYS A 7 0.850 -1.499 -2.551 1.00 0.00 C ATOM 105 O LYS A 7 0.539 -2.000 -3.631 1.00 0.00 O ATOM 106 CB LYS A 7 3.346 -1.543 -2.712 1.00 0.00 C ATOM 107 CG LYS A 7 4.670 -0.856 -2.423 1.00 0.00 C ATOM 108 CD LYS A 7 5.734 -1.856 -1.999 1.00 0.00 C ATOM 109 CE LYS A 7 6.607 -2.271 -3.173 1.00 0.00 C ATOM 110 NZ LYS A 7 7.722 -1.312 -3.401 1.00 0.00 N ATOM 0 H LYS A 7 2.884 -0.556 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 7 2.080 0.144 -3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.282 -2.455 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.323 -1.843 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.005 -0.321 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.532 -0.114 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.356 -1.418 -1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.257 -2.737 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.015 -3.265 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.996 -2.339 -4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.294 -1.630 -4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.333 -0.369 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.320 -1.266 -2.551 1.00 0.00 H new ATOM 124 N TRP A 8 0.116 -1.640 -1.451 1.00 0.00 N ATOM 125 CA TRP A 8 -1.124 -2.408 -1.455 1.00 0.00 C ATOM 126 C TRP A 8 -2.314 -1.541 -1.866 1.00 0.00 C ATOM 127 O TRP A 8 -3.415 -2.046 -2.079 1.00 0.00 O ATOM 128 CB TRP A 8 -1.373 -3.020 -0.073 1.00 0.00 C ATOM 129 CG TRP A 8 -1.082 -4.489 -0.011 1.00 0.00 C ATOM 130 CD1 TRP A 8 -1.303 -5.409 -0.995 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.519 -5.208 1.093 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.911 -6.656 -0.572 1.00 0.00 N ATOM 133 CE2 TRP A 8 -0.426 -6.558 0.707 1.00 0.00 C ATOM 134 CE3 TRP A 8 -0.084 -4.841 2.370 1.00 0.00 C ATOM 135 CZ2 TRP A 8 0.084 -7.541 1.552 1.00 0.00 C ATOM 136 CZ3 TRP A 8 0.422 -5.817 3.207 1.00 0.00 C ATOM 137 CH2 TRP A 8 0.503 -7.153 2.795 1.00 0.00 C ATOM 0 H TRP A 8 0.358 -1.233 -0.547 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.019 -3.208 -2.188 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.755 -2.503 0.662 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.412 -2.851 0.209 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.725 -5.189 -1.965 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.971 -7.514 -1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.142 -3.813 2.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.146 -8.572 1.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.761 -5.545 4.196 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.904 -7.892 3.472 1.00 0.00 H new ATOM 148 N ALA A 9 -2.085 -0.236 -1.977 1.00 0.00 N ATOM 149 CA ALA A 9 -3.139 0.697 -2.364 1.00 0.00 C ATOM 150 C ALA A 9 -3.763 0.306 -3.700 1.00 0.00 C ATOM 151 O ALA A 9 -4.896 0.683 -3.998 1.00 0.00 O ATOM 152 CB ALA A 9 -2.588 2.113 -2.431 1.00 0.00 C ATOM 0 H ALA A 9 -1.179 0.200 -1.805 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.921 0.656 -1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.383 2.800 -2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.200 2.399 -1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.785 2.157 -3.167 1.00 0.00 H new ATOM 158 N SER A 10 -3.018 -0.451 -4.501 1.00 0.00 N ATOM 159 CA SER A 10 -3.504 -0.890 -5.805 1.00 0.00 C ATOM 160 C SER A 10 -4.297 -2.193 -5.697 1.00 0.00 C ATOM 161 O SER A 10 -4.604 -2.822 -6.710 1.00 0.00 O ATOM 162 CB SER A 10 -2.334 -1.073 -6.773 1.00 0.00 C ATOM 163 OG SER A 10 -1.546 -2.196 -6.416 1.00 0.00 O ATOM 0 H SER A 10 -2.078 -0.772 -4.270 1.00 0.00 H new ATOM 0 HA SER A 10 -4.171 -0.117 -6.187 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.713 -1.199 -7.787 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.715 -0.176 -6.773 1.00 0.00 H new ATOM 0 HG SER A 10 -0.806 -2.292 -7.051 1.00 0.00 H new ATOM 169 N LEU A 11 -4.629 -2.598 -4.472 1.00 0.00 N ATOM 170 CA LEU A 11 -5.386 -3.826 -4.259 1.00 0.00 C ATOM 171 C LEU A 11 -6.875 -3.621 -4.540 1.00 0.00 C ATOM 172 O LEU A 11 -7.661 -4.566 -4.484 1.00 0.00 O ATOM 173 CB LEU A 11 -5.178 -4.342 -2.831 1.00 0.00 C ATOM 174 CG LEU A 11 -6.086 -3.709 -1.778 1.00 0.00 C ATOM 175 CD1 LEU A 11 -7.206 -4.664 -1.392 1.00 0.00 C ATOM 176 CD2 LEU A 11 -5.285 -3.297 -0.550 1.00 0.00 C ATOM 0 H LEU A 11 -4.386 -2.096 -3.618 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.014 -4.572 -4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.335 -5.421 -2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.140 -4.169 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.532 -2.813 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.842 -4.195 -0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.801 -4.902 -2.274 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.779 -5.580 -0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.952 -2.849 0.186 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.805 -4.175 -0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.524 -2.572 -0.838 1.00 0.00 H new ATOM 188 N TRP A 12 -7.256 -2.384 -4.846 1.00 0.00 N ATOM 189 CA TRP A 12 -8.649 -2.064 -5.138 1.00 0.00 C ATOM 190 C TRP A 12 -8.756 -1.195 -6.388 1.00 0.00 C ATOM 191 O TRP A 12 -8.894 0.025 -6.299 1.00 0.00 O ATOM 192 CB TRP A 12 -9.292 -1.349 -3.947 1.00 0.00 C ATOM 193 CG TRP A 12 -10.707 -1.772 -3.696 1.00 0.00 C ATOM 194 CD1 TRP A 12 -11.148 -2.619 -2.721 1.00 0.00 C ATOM 195 CD2 TRP A 12 -11.867 -1.368 -4.432 1.00 0.00 C ATOM 196 NE1 TRP A 12 -12.511 -2.768 -2.806 1.00 0.00 N ATOM 197 CE2 TRP A 12 -12.976 -2.010 -3.848 1.00 0.00 C ATOM 198 CE3 TRP A 12 -12.076 -0.526 -5.528 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -14.273 -1.835 -4.324 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -13.364 -0.353 -6.000 1.00 0.00 C ATOM 201 CH2 TRP A 12 -14.448 -1.005 -5.398 1.00 0.00 C ATOM 0 H TRP A 12 -6.620 -1.588 -4.898 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.180 -2.998 -5.320 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.699 -1.541 -3.053 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.267 -0.273 -4.121 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.517 -3.102 -1.989 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -13.084 -3.348 -2.193 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -11.246 -0.019 -5.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -15.111 -2.336 -3.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -13.537 0.295 -6.846 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -15.442 -0.849 -5.790 1.00 0.00 H new ATOM 212 N ASN A 13 -8.690 -1.832 -7.553 1.00 0.00 N ATOM 213 CA ASN A 13 -8.780 -1.118 -8.821 1.00 0.00 C ATOM 214 C ASN A 13 -10.212 -0.671 -9.096 1.00 0.00 C ATOM 215 O ASN A 13 -10.493 0.537 -8.947 1.00 0.00 O ATOM 216 CB ASN A 13 -8.282 -2.003 -9.966 1.00 0.00 C ATOM 217 CG ASN A 13 -6.951 -2.658 -9.654 1.00 0.00 C ATOM 218 OD1 ASN A 13 -6.800 -3.331 -8.635 1.00 0.00 O ATOM 219 ND2 ASN A 13 -5.975 -2.465 -10.535 1.00 0.00 N ATOM 220 OXT ASN A 13 -11.041 -1.533 -9.458 1.00 0.00 O ATOM 0 H ASN A 13 -8.575 -2.841 -7.645 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.149 -0.232 -8.754 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.023 -2.774 -10.174 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.185 -1.402 -10.870 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.057 -2.882 -10.379 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.143 -1.900 -11.367 1.00 0.00 H new