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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 5.525 0.938 -2.243 1.00 0.00 N ATOM 94 CA ASP A 134 6.256 2.230 -2.283 1.00 0.00 C ATOM 95 C ASP A 134 5.715 3.181 -1.177 1.00 0.00 C ATOM 96 O ASP A 134 4.510 3.265 -0.914 1.00 0.00 O ATOM 97 CB ASP A 134 6.089 2.827 -3.714 1.00 0.00 C ATOM 98 CG ASP A 134 6.950 4.064 -4.032 1.00 0.00 C ATOM 99 OD1 ASP A 134 8.087 4.242 -3.594 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.305 4.935 -4.871 1.00 0.00 O ATOM 0 HA ASP A 134 7.318 2.091 -2.081 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.323 2.049 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.041 3.091 -3.856 1.00 0.00 H new ATOM 106 N GLU A 135 6.640 3.944 -0.567 1.00 0.00 N ATOM 107 CA GLU A 135 6.291 5.021 0.409 1.00 0.00 C ATOM 108 C GLU A 135 5.546 6.229 -0.251 1.00 0.00 C ATOM 109 O GLU A 135 4.570 6.716 0.327 1.00 0.00 O ATOM 110 CB GLU A 135 7.558 5.507 1.165 1.00 0.00 C ATOM 111 CG GLU A 135 8.184 4.446 2.099 1.00 0.00 C ATOM 112 CD GLU A 135 9.396 4.975 2.869 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.554 4.870 2.464 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.040 5.573 4.051 1.00 0.00 O ATOM 0 H GLU A 135 7.642 3.843 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 135 5.595 4.579 1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.305 5.819 0.436 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.301 6.387 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.431 4.103 2.808 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.484 3.580 1.508 1.00 0.00 H new ATOM 122 N GLN A 136 5.973 6.691 -1.448 1.00 0.00 N ATOM 123 CA GLN A 136 5.250 7.738 -2.228 1.00 0.00 C ATOM 124 C GLN A 136 3.917 7.276 -2.914 1.00 0.00 C ATOM 125 O GLN A 136 3.084 8.142 -3.200 1.00 0.00 O ATOM 126 CB GLN A 136 6.208 8.320 -3.307 1.00 0.00 C ATOM 127 CG GLN A 136 7.416 9.120 -2.763 1.00 0.00 C ATOM 128 CD GLN A 136 8.311 9.689 -3.876 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.064 10.773 -4.403 1.00 0.00 O ATOM 130 NE2 GLN A 136 9.363 8.977 -4.256 1.00 0.00 N ATOM 0 H GLN A 136 6.822 6.356 -1.904 1.00 0.00 H new ATOM 0 HA GLN A 136 4.948 8.487 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.584 7.498 -3.916 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.632 8.969 -3.967 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.052 9.939 -2.143 1.00 0.00 H new ATOM 0 HG3 GLN A 136 8.013 8.473 -2.120 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.559 8.080 -3.812 1.00 0.00 H new ATOM 0 HE22 GLN A 136 9.977 9.327 -4.992 1.00 0.00 H new ATOM 139 N PHE A 137 3.708 5.967 -3.176 1.00 0.00 N ATOM 140 CA PHE A 137 2.463 5.439 -3.790 1.00 0.00 C ATOM 141 C PHE A 137 1.982 4.223 -2.952 1.00 0.00 C ATOM 142 O PHE A 137 2.605 3.156 -2.956 1.00 0.00 O ATOM 143 CB PHE A 137 2.697 5.064 -5.288 1.00 0.00 C ATOM 144 CG PHE A 137 1.498 4.373 -5.983 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.304 5.068 -6.214 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.558 3.005 -6.280 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.808 4.405 -6.729 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.445 2.345 -6.793 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.737 3.045 -7.017 1.00 0.00 C ATOM 0 H PHE A 137 4.397 5.244 -2.969 1.00 0.00 H new ATOM 0 HA PHE A 137 1.686 6.203 -3.783 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.945 5.971 -5.840 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.563 4.406 -5.351 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.245 6.123 -5.992 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.474 2.459 -6.110 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.726 4.947 -6.905 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.499 1.290 -7.017 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.600 2.532 -7.415 1.00 0.00 H new ATOM 159 N ILE A 138 0.807 4.382 -2.320 1.00 0.00 N ATOM 160 CA ILE A 138 0.097 3.261 -1.640 1.00 0.00 C ATOM 161 C ILE A 138 -0.706 2.444 -2.725 1.00 0.00 C ATOM 162 O ILE A 138 -1.232 3.059 -3.662 1.00 0.00 O ATOM 163 CB ILE A 138 -0.800 3.747 -0.439 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.992 4.700 -0.779 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.072 4.428 0.648 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.282 4.009 -1.247 1.00 0.00 C ATOM 0 H ILE A 138 0.319 5.276 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 138 0.830 2.601 -1.176 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.261 2.823 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -2.220 5.296 0.104 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.670 5.393 -1.556 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.563 4.758 1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.809 3.717 1.021 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.584 5.289 0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -4.043 4.761 -1.456 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.080 3.436 -2.152 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.640 3.338 -0.466 1.00 0.00 H new ATOM 178 N PRO A 139 -0.856 1.090 -2.655 1.00 0.00 N ATOM 179 CA PRO A 139 -1.637 0.311 -3.655 1.00 0.00 C ATOM 180 C PRO A 139 -3.181 0.502 -3.541 1.00 0.00 C ATOM 181 O PRO A 139 -3.707 0.952 -2.517 1.00 0.00 O ATOM 182 CB PRO A 139 -1.180 -1.134 -3.372 1.00 0.00 C ATOM 183 CG PRO A 139 -0.750 -1.156 -1.908 1.00 0.00 C ATOM 184 CD PRO A 139 -0.203 0.243 -1.642 1.00 0.00 C ATOM 0 HA PRO A 139 -1.451 0.633 -4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -1.989 -1.842 -3.552 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.356 -1.418 -4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.590 -1.384 -1.252 1.00 0.00 H new ATOM 0 HG3 PRO A 139 0.009 -1.918 -1.730 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.440 0.577 -0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.882 0.271 -1.740 1.00 0.00 H new ATOM 192 N LYS A 140 -3.893 0.128 -4.622 1.00 0.00 N ATOM 193 CA LYS A 140 -5.370 0.256 -4.721 1.00 0.00 C ATOM 194 C LYS A 140 -6.035 -0.829 -3.825 1.00 0.00 C ATOM 195 O LYS A 140 -6.039 -2.022 -4.145 1.00 0.00 O ATOM 196 CB LYS A 140 -5.774 0.154 -6.221 1.00 0.00 C ATOM 197 CG LYS A 140 -7.183 0.666 -6.607 1.00 0.00 C ATOM 198 CD LYS A 140 -8.369 -0.233 -6.203 1.00 0.00 C ATOM 199 CE LYS A 140 -9.716 0.290 -6.734 1.00 0.00 C ATOM 200 NZ LYS A 140 -10.832 -0.582 -6.326 1.00 0.00 N ATOM 0 H LYS A 140 -3.464 -0.273 -5.456 1.00 0.00 H new ATOM 0 HA LYS A 140 -5.720 1.222 -4.356 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.040 0.707 -6.807 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -5.700 -0.891 -6.521 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -7.327 1.647 -6.154 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -7.212 0.806 -7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.201 -1.242 -6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.414 -0.303 -5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -9.887 1.300 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -9.680 0.352 -7.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -11.725 -0.201 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.680 -1.540 -6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.880 -0.621 -5.288 1.00 0.00 H new ATOM 213 N GLY A 141 -6.580 -0.356 -2.697 1.00 0.00 N ATOM 214 CA GLY A 141 -7.187 -1.220 -1.655 1.00 0.00 C ATOM 215 C GLY A 141 -6.558 -1.209 -0.238 1.00 0.00 C ATOM 216 O GLY A 141 -7.178 -1.787 0.660 1.00 0.00 O ATOM 0 H GLY A 141 -6.617 0.638 -2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.235 -0.937 -1.557 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.167 -2.247 -2.020 1.00 0.00 H new ATOM 220 N CYS A 142 -5.385 -0.580 -0.004 1.00 0.00 N ATOM 221 CA CYS A 142 -4.778 -0.478 1.353 1.00 0.00 C ATOM 222 C CYS A 142 -5.411 0.717 2.125 1.00 0.00 C ATOM 223 O CYS A 142 -6.275 0.494 2.978 1.00 0.00 O ATOM 224 CB CYS A 142 -3.234 -0.454 1.253 1.00 0.00 C ATOM 225 SG CYS A 142 -2.556 -0.589 2.919 1.00 0.00 S ATOM 0 H CYS A 142 -4.834 -0.132 -0.736 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.006 -1.363 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.881 -1.277 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.898 0.469 0.780 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.257 -0.573 2.862 1.00 0.00 H new