USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 11 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 15 ASN : amide:sc=-5.42e-05 X(o=-5.4e-05,f=0) USER MOD Single : A 8 ASN : amide:sc= 0.733 K(o=0.73,f=-7.6!) USER MOD Single : A 14 ASN : amide:sc=-0.000893 X(o=-0.00089,f=0.086) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.665 -2.101 2.934 1.00 0.00 N ATOM 105 CA ASN A 8 -2.856 -3.403 2.293 1.00 0.00 C ATOM 106 C ASN A 8 -1.540 -4.154 2.152 1.00 0.00 C ATOM 107 O ASN A 8 -0.622 -3.697 1.473 1.00 0.00 O ATOM 108 CB ASN A 8 -3.482 -3.212 0.908 1.00 0.00 C ATOM 109 CG ASN A 8 -4.025 -4.501 0.319 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.281 -5.451 0.067 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.325 -4.539 0.086 1.00 0.00 N ATOM 0 HA ASN A 8 -3.520 -3.992 2.926 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.289 -2.483 0.978 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.735 -2.797 0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.747 -5.376 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.907 -3.731 0.309 1.00 0.00 H new ATOM 118 N PRO A 9 -1.433 -5.324 2.794 1.00 0.00 N ATOM 119 CA PRO A 9 -0.223 -6.141 2.741 1.00 0.00 C ATOM 120 C PRO A 9 0.048 -6.695 1.346 1.00 0.00 C ATOM 121 O PRO A 9 1.178 -6.662 0.873 1.00 0.00 O ATOM 122 CB PRO A 9 -0.506 -7.278 3.729 1.00 0.00 C ATOM 123 CG PRO A 9 -1.992 -7.340 3.837 1.00 0.00 C ATOM 124 CD PRO A 9 -2.485 -5.936 3.625 1.00 0.00 C ATOM 0 HA PRO A 9 0.665 -5.560 2.990 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.097 -8.223 3.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.048 -7.081 4.698 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.409 -8.016 3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.296 -7.716 4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.452 -5.922 3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.609 -5.407 4.570 1.00 0.00 H new ATOM 132 N ALA A 10 -0.995 -7.201 0.694 1.00 0.00 N ATOM 133 CA ALA A 10 -0.865 -7.768 -0.643 1.00 0.00 C ATOM 134 C ALA A 10 -0.389 -6.727 -1.649 1.00 0.00 C ATOM 135 O ALA A 10 0.570 -6.956 -2.382 1.00 0.00 O ATOM 136 CB ALA A 10 -2.187 -8.373 -1.090 1.00 0.00 C ATOM 0 H ALA A 10 -1.942 -7.229 1.072 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.112 -8.554 -0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.076 -8.793 -2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.480 -9.161 -0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.955 -7.599 -1.105 1.00 0.00 H new ATOM 142 N CYS A 11 -1.056 -5.580 -1.676 1.00 0.00 N ATOM 143 CA CYS A 11 -0.687 -4.511 -2.597 1.00 0.00 C ATOM 144 C CYS A 11 0.731 -4.031 -2.314 1.00 0.00 C ATOM 145 O CYS A 11 1.515 -3.812 -3.233 1.00 0.00 O ATOM 146 CB CYS A 11 -1.670 -3.340 -2.493 1.00 0.00 C ATOM 147 SG CYS A 11 -1.421 -2.044 -3.752 1.00 0.00 S ATOM 0 H CYS A 11 -1.851 -5.366 -1.074 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.729 -4.908 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.686 -3.724 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.581 -2.892 -1.503 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.299 -1.100 -3.583 1.00 0.00 H new ATOM 152 N ARG A 12 1.044 -3.879 -1.034 1.00 0.00 N ATOM 153 CA ARG A 12 2.362 -3.426 -0.595 1.00 0.00 C ATOM 154 C ARG A 12 3.463 -4.410 -0.996 1.00 0.00 C ATOM 155 O ARG A 12 4.569 -3.999 -1.337 1.00 0.00 O ATOM 156 CB ARG A 12 2.339 -3.230 0.919 1.00 0.00 C ATOM 157 CG ARG A 12 3.441 -2.339 1.457 1.00 0.00 C ATOM 158 CD ARG A 12 3.082 -1.829 2.843 1.00 0.00 C ATOM 159 NE ARG A 12 2.882 -2.923 3.794 1.00 0.00 N ATOM 160 CZ ARG A 12 2.193 -2.806 4.931 1.00 0.00 C ATOM 161 NH1 ARG A 12 1.552 -1.676 5.212 1.00 0.00 N ATOM 162 NH2 ARG A 12 2.117 -3.834 5.773 1.00 0.00 N ATOM 0 H ARG A 12 0.394 -4.065 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 12 2.589 -2.480 -1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.376 -2.806 1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.411 -4.206 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.378 -2.894 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.599 -1.497 0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.875 -1.174 3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.174 -1.229 2.785 1.00 0.00 H new ATOM 0 HE ARG A 12 3.294 -3.830 3.575 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.586 -0.894 4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.026 -1.591 6.082 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.586 -4.712 5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.590 -3.744 6.642 1.00 0.00 H new ATOM 176 N VAL A 13 3.160 -5.705 -0.957 1.00 0.00 N ATOM 177 CA VAL A 13 4.140 -6.723 -1.328 1.00 0.00 C ATOM 178 C VAL A 13 4.363 -6.731 -2.839 1.00 0.00 C ATOM 179 O VAL A 13 5.502 -6.723 -3.307 1.00 0.00 O ATOM 180 CB VAL A 13 3.719 -8.135 -0.854 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.613 -9.209 -1.460 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.761 -8.220 0.664 1.00 0.00 C ATOM 0 H VAL A 13 2.251 -6.073 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 13 5.072 -6.465 -0.826 1.00 0.00 H new ATOM 0 HB VAL A 13 2.698 -8.309 -1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.293 -10.190 -1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.541 -9.172 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.646 -9.035 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.462 -9.219 0.981 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.774 -8.017 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.077 -7.485 1.089 1.00 0.00 H new ATOM 192 N ASN A 14 3.270 -6.737 -3.593 1.00 0.00 N ATOM 193 CA ASN A 14 3.342 -6.739 -5.051 1.00 0.00 C ATOM 194 C ASN A 14 3.948 -5.446 -5.562 1.00 0.00 C ATOM 195 O ASN A 14 4.823 -5.455 -6.427 1.00 0.00 O ATOM 196 CB ASN A 14 1.956 -6.918 -5.660 1.00 0.00 C ATOM 197 CG ASN A 14 1.425 -8.334 -5.526 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.255 -8.850 -4.424 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.161 -8.975 -6.653 1.00 0.00 N ATOM 0 H ASN A 14 2.321 -6.741 -3.219 1.00 0.00 H new ATOM 0 HA ASN A 14 3.976 -7.574 -5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.262 -6.229 -5.178 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.992 -6.648 -6.715 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.804 -9.930 -6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.315 -8.514 -7.550 1.00 0.00 H new ATOM 206 N ASN A 15 3.488 -4.334 -5.008 1.00 0.00 N ATOM 207 CA ASN A 15 3.993 -3.021 -5.390 1.00 0.00 C ATOM 208 C ASN A 15 4.589 -2.320 -4.170 1.00 0.00 C ATOM 209 O ASN A 15 3.865 -1.763 -3.344 1.00 0.00 O ATOM 210 CB ASN A 15 2.874 -2.162 -5.989 1.00 0.00 C ATOM 211 CG ASN A 15 2.162 -2.833 -7.148 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.761 -3.133 -8.177 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.868 -3.070 -6.984 1.00 0.00 N ATOM 0 H ASN A 15 2.764 -4.314 -4.290 1.00 0.00 H new ATOM 0 HA ASN A 15 4.767 -3.155 -6.145 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.148 -1.929 -5.211 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.294 -1.215 -6.328 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.333 -3.517 -7.728 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.407 -2.805 -6.113 1.00 0.00 H new