USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 160:sc= -0.253 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 7.482 1.120 -1.250 1.00 0.00 N ATOM 94 CA ASP A 134 6.620 2.092 -1.981 1.00 0.00 C ATOM 95 C ASP A 134 5.982 3.042 -0.931 1.00 0.00 C ATOM 96 O ASP A 134 4.825 2.887 -0.529 1.00 0.00 O ATOM 97 CB ASP A 134 5.569 1.343 -2.850 1.00 0.00 C ATOM 98 CG ASP A 134 6.158 0.602 -4.062 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.754 -0.472 -3.975 1.00 0.00 O ATOM 100 OD2 ASP A 134 5.949 1.277 -5.237 1.00 0.00 O ATOM 0 HA ASP A 134 7.204 2.692 -2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.042 0.625 -2.222 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.829 2.061 -3.203 1.00 0.00 H new ATOM 106 N GLU A 135 6.770 4.040 -0.492 1.00 0.00 N ATOM 107 CA GLU A 135 6.346 5.026 0.546 1.00 0.00 C ATOM 108 C GLU A 135 5.402 6.117 -0.045 1.00 0.00 C ATOM 109 O GLU A 135 4.307 6.313 0.492 1.00 0.00 O ATOM 110 CB GLU A 135 7.600 5.641 1.230 1.00 0.00 C ATOM 111 CG GLU A 135 8.408 4.635 2.086 1.00 0.00 C ATOM 112 CD GLU A 135 9.694 5.229 2.663 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.802 5.070 2.152 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.466 5.949 3.809 1.00 0.00 O ATOM 0 H GLU A 135 7.717 4.194 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 135 5.765 4.505 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.253 6.056 0.462 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.286 6.471 1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.782 4.279 2.904 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.659 3.768 1.475 1.00 0.00 H new ATOM 122 N GLN A 136 5.795 6.789 -1.149 1.00 0.00 N ATOM 123 CA GLN A 136 4.907 7.739 -1.885 1.00 0.00 C ATOM 124 C GLN A 136 3.765 7.077 -2.732 1.00 0.00 C ATOM 125 O GLN A 136 2.790 7.772 -3.033 1.00 0.00 O ATOM 126 CB GLN A 136 5.777 8.644 -2.803 1.00 0.00 C ATOM 127 CG GLN A 136 6.713 9.632 -2.064 1.00 0.00 C ATOM 128 CD GLN A 136 7.511 10.535 -3.018 1.00 0.00 C ATOM 129 OE1 GLN A 136 7.030 11.577 -3.463 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.739 10.163 -3.350 1.00 0.00 N ATOM 0 H GLN A 136 6.725 6.696 -1.558 1.00 0.00 H new ATOM 0 HA GLN A 136 4.393 8.314 -1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.384 8.005 -3.445 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.116 9.215 -3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.119 10.255 -1.396 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.407 9.068 -1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.128 9.298 -2.976 1.00 0.00 H new ATOM 0 HE22 GLN A 136 9.295 10.742 -3.980 1.00 0.00 H new ATOM 139 N PHE A 137 3.863 5.780 -3.102 1.00 0.00 N ATOM 140 CA PHE A 137 2.822 5.066 -3.884 1.00 0.00 C ATOM 141 C PHE A 137 2.096 4.062 -2.946 1.00 0.00 C ATOM 142 O PHE A 137 2.723 3.207 -2.313 1.00 0.00 O ATOM 143 CB PHE A 137 3.479 4.351 -5.105 1.00 0.00 C ATOM 144 CG PHE A 137 2.504 3.498 -5.950 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.605 4.107 -6.833 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.431 2.113 -5.745 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.644 3.344 -7.494 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.468 1.354 -6.405 1.00 0.00 C ATOM 149 CZ PHE A 137 0.575 1.970 -7.278 1.00 0.00 C ATOM 0 H PHE A 137 4.666 5.196 -2.868 1.00 0.00 H new ATOM 0 HA PHE A 137 2.085 5.768 -4.275 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.935 5.104 -5.749 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.284 3.710 -4.745 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.656 5.172 -7.003 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.125 1.632 -5.072 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.048 3.819 -8.174 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.414 0.288 -6.240 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.173 1.381 -7.789 1.00 0.00 H new ATOM 159 N ILE A 138 0.757 4.149 -2.927 1.00 0.00 N ATOM 160 CA ILE A 138 -0.113 3.162 -2.229 1.00 0.00 C ATOM 161 C ILE A 138 -1.154 2.635 -3.288 1.00 0.00 C ATOM 162 O ILE A 138 -1.781 3.462 -3.962 1.00 0.00 O ATOM 163 CB ILE A 138 -0.760 3.707 -0.907 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.709 4.939 -1.061 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.334 4.015 0.148 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.199 4.586 -1.185 1.00 0.00 C ATOM 0 H ILE A 138 0.240 4.897 -3.389 1.00 0.00 H new ATOM 0 HA ILE A 138 0.489 2.331 -1.862 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.408 2.895 -0.576 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.575 5.595 -0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.408 5.505 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.134 4.392 1.058 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.887 3.104 0.375 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.018 4.766 -0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.782 5.501 -1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.352 3.958 -2.062 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.521 4.049 -0.293 1.00 0.00 H new ATOM 178 N PRO A 139 -1.389 1.302 -3.477 1.00 0.00 N ATOM 179 CA PRO A 139 -2.344 0.775 -4.493 1.00 0.00 C ATOM 180 C PRO A 139 -3.846 0.825 -4.059 1.00 0.00 C ATOM 181 O PRO A 139 -4.199 1.316 -2.980 1.00 0.00 O ATOM 182 CB PRO A 139 -1.790 -0.658 -4.683 1.00 0.00 C ATOM 183 CG PRO A 139 -1.264 -1.061 -3.308 1.00 0.00 C ATOM 184 CD PRO A 139 -0.658 0.234 -2.774 1.00 0.00 C ATOM 0 HA PRO A 139 -2.386 1.366 -5.408 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.568 -1.341 -5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.997 -0.679 -5.431 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.062 -1.428 -2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.520 -1.855 -3.378 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.781 0.314 -1.694 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.412 0.285 -2.978 1.00 0.00 H new ATOM 192 N LYS A 140 -4.722 0.288 -4.933 1.00 0.00 N ATOM 193 CA LYS A 140 -6.176 0.143 -4.667 1.00 0.00 C ATOM 194 C LYS A 140 -6.362 -1.044 -3.676 1.00 0.00 C ATOM 195 O LYS A 140 -6.112 -2.210 -4.001 1.00 0.00 O ATOM 196 CB LYS A 140 -6.915 -0.061 -6.022 1.00 0.00 C ATOM 197 CG LYS A 140 -8.452 0.117 -6.014 1.00 0.00 C ATOM 198 CD LYS A 140 -9.266 -1.063 -5.443 1.00 0.00 C ATOM 199 CE LYS A 140 -10.786 -0.859 -5.584 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.536 -1.996 -5.022 1.00 0.00 N ATOM 0 H LYS A 140 -4.443 -0.061 -5.850 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.606 1.032 -4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.496 0.638 -6.746 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.691 -1.065 -6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.691 1.011 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.782 0.299 -7.037 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.977 -1.980 -5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -9.017 -1.195 -4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.080 0.059 -5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.042 -0.737 -6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.556 -1.828 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -11.273 -2.868 -5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.309 -2.096 -4.012 1.00 0.00 H new ATOM 213 N GLY A 141 -6.796 -0.684 -2.465 1.00 0.00 N ATOM 214 CA GLY A 141 -6.883 -1.617 -1.314 1.00 0.00 C ATOM 215 C GLY A 141 -6.045 -1.263 -0.055 1.00 0.00 C ATOM 216 O GLY A 141 -6.308 -1.842 1.002 1.00 0.00 O ATOM 0 H GLY A 141 -7.100 0.264 -2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.929 -1.690 -1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.579 -2.606 -1.656 1.00 0.00 H new ATOM 220 N CYS A 142 -5.068 -0.337 -0.137 1.00 0.00 N ATOM 221 CA CYS A 142 -4.321 0.181 1.043 1.00 0.00 C ATOM 222 C CYS A 142 -5.210 1.119 1.914 1.00 0.00 C ATOM 223 O CYS A 142 -5.491 0.779 3.068 1.00 0.00 O ATOM 224 CB CYS A 142 -3.018 0.846 0.545 1.00 0.00 C ATOM 225 SG CYS A 142 -2.212 1.772 1.873 1.00 0.00 S ATOM 0 H CYS A 142 -4.770 0.077 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.047 -0.638 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.339 0.083 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.242 1.515 -0.286 1.00 0.00 H new ATOM 0 HG CYS A 142 -0.959 1.954 1.577 1.00 0.00 H new