USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 7 CYS SG : rot -180:sc= -0.608 USER MOD Set 1.2: A 10 CYS SG : rot -74:sc= 1.21 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -4.85! C(o=-4!,f=-5.5!) USER MOD Set 1.4: A 20 CYS SG : rot -77:sc= 0.244 USER MOD Single : A 13 MET CE :methyl 163:sc= -0.0611 (180deg=-0.398) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.809 K(o=0.81,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.785 -2.724 -1.268 1.00 0.27 N ATOM 86 CA CYS A 7 1.583 -3.236 -0.661 1.00 0.20 C ATOM 87 C CYS A 7 1.243 -4.583 -1.281 1.00 0.16 C ATOM 88 O CYS A 7 0.594 -4.659 -2.325 1.00 0.18 O ATOM 89 CB CYS A 7 0.446 -2.247 -0.872 1.00 0.19 C ATOM 90 SG CYS A 7 -0.828 -2.303 0.398 1.00 0.25 S ATOM 0 HA CYS A 7 1.734 -3.369 0.410 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.859 -1.239 -0.912 1.00 0.19 H new ATOM 0 HB3 CYS A 7 -0.014 -2.441 -1.841 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.750 -1.428 0.126 1.00 0.25 H new ATOM 95 N PHE A 8 1.652 -5.642 -0.602 1.00 0.17 N ATOM 96 CA PHE A 8 1.565 -6.998 -1.130 1.00 0.19 C ATOM 97 C PHE A 8 0.129 -7.522 -1.175 1.00 0.20 C ATOM 98 O PHE A 8 -0.115 -8.633 -1.639 1.00 0.32 O ATOM 99 CB PHE A 8 2.441 -7.929 -0.284 1.00 0.23 C ATOM 100 CG PHE A 8 2.214 -7.799 1.201 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.158 -8.451 1.816 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.056 -7.017 1.982 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.943 -8.328 3.175 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.844 -6.888 3.341 1.00 0.45 C ATOM 105 CZ PHE A 8 1.786 -7.545 3.938 1.00 0.47 C ATOM 0 H PHE A 8 2.055 -5.588 0.333 1.00 0.17 H new ATOM 0 HA PHE A 8 1.923 -6.975 -2.159 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.251 -8.960 -0.582 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.489 -7.722 -0.501 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.494 -9.064 1.225 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.887 -6.504 1.521 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.116 -8.844 3.640 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.505 -6.274 3.936 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.618 -7.446 5.000 1.00 0.47 H new ATOM 115 N ARG A 9 -0.817 -6.728 -0.696 1.00 0.18 N ATOM 116 CA ARG A 9 -2.208 -7.163 -0.647 1.00 0.23 C ATOM 117 C ARG A 9 -3.020 -6.619 -1.817 1.00 0.32 C ATOM 118 O ARG A 9 -3.909 -7.303 -2.330 1.00 0.83 O ATOM 119 CB ARG A 9 -2.851 -6.754 0.675 1.00 0.33 C ATOM 120 CG ARG A 9 -2.351 -7.553 1.868 1.00 0.58 C ATOM 121 CD ARG A 9 -2.737 -9.022 1.769 1.00 1.27 C ATOM 122 NE ARG A 9 -4.188 -9.206 1.806 1.00 1.70 N ATOM 123 CZ ARG A 9 -4.817 -10.294 1.364 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.130 -11.307 0.848 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.139 -10.372 1.441 1.00 3.24 N ATOM 0 H ARG A 9 -0.651 -5.787 -0.338 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.208 -8.250 -0.724 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.659 -5.696 0.851 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.932 -6.873 0.596 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.266 -7.466 1.934 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.761 -7.131 2.785 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.341 -9.440 0.844 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.279 -9.574 2.590 1.00 1.27 H new ATOM 0 HE ARG A 9 -4.755 -8.453 2.195 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -3.113 -11.255 0.788 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.619 -12.136 0.512 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -6.673 -9.599 1.838 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -6.621 -11.205 1.103 1.00 3.24 H new ATOM 139 N CYS A 10 -2.730 -5.394 -2.240 1.00 0.20 N ATOM 140 CA CYS A 10 -3.470 -4.800 -3.346 1.00 0.17 C ATOM 141 C CYS A 10 -2.601 -4.710 -4.600 1.00 0.16 C ATOM 142 O CYS A 10 -3.112 -4.615 -5.714 1.00 0.23 O ATOM 143 CB CYS A 10 -4.018 -3.420 -2.959 1.00 0.21 C ATOM 144 SG CYS A 10 -2.757 -2.153 -2.703 1.00 0.16 S ATOM 0 H CYS A 10 -2.001 -4.802 -1.842 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.317 -5.448 -3.570 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.700 -3.083 -3.740 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.604 -3.520 -2.046 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.155 -2.362 -1.570 1.00 0.16 H new ATOM 149 N GLY A 11 -1.284 -4.762 -4.415 1.00 0.14 N ATOM 150 CA GLY A 11 -0.374 -4.704 -5.544 1.00 0.19 C ATOM 151 C GLY A 11 0.155 -3.305 -5.808 1.00 0.19 C ATOM 152 O GLY A 11 0.994 -3.110 -6.687 1.00 0.25 O ATOM 0 H GLY A 11 -0.832 -4.843 -3.504 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.465 -5.376 -5.362 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.886 -5.067 -6.435 1.00 0.19 H new ATOM 156 N GLY A 12 -0.329 -2.330 -5.048 1.00 0.16 N ATOM 157 CA GLY A 12 0.108 -0.959 -5.237 1.00 0.17 C ATOM 158 C GLY A 12 1.380 -0.650 -4.474 1.00 0.16 C ATOM 159 O GLY A 12 1.839 -1.456 -3.661 1.00 0.38 O ATOM 0 H GLY A 12 -1.015 -2.463 -4.305 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.270 -0.775 -6.299 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.681 -0.281 -4.913 1.00 0.17 H new ATOM 163 N MET A 13 1.958 0.511 -4.738 1.00 0.18 N ATOM 164 CA MET A 13 3.167 0.941 -4.055 1.00 0.20 C ATOM 165 C MET A 13 2.942 2.300 -3.409 1.00 0.22 C ATOM 166 O MET A 13 2.221 3.141 -3.949 1.00 0.42 O ATOM 167 CB MET A 13 4.343 1.013 -5.032 1.00 0.32 C ATOM 168 CG MET A 13 4.675 -0.318 -5.689 1.00 1.26 C ATOM 169 SD MET A 13 6.114 -0.225 -6.774 1.00 1.77 S ATOM 170 CE MET A 13 7.423 0.059 -5.585 1.00 2.87 C ATOM 0 H MET A 13 1.606 1.177 -5.426 1.00 0.18 H new ATOM 0 HA MET A 13 3.406 0.211 -3.281 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.115 1.744 -5.808 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.223 1.376 -4.501 1.00 0.32 H new ATOM 0 HG2 MET A 13 4.857 -1.064 -4.915 1.00 1.26 H new ATOM 0 HG3 MET A 13 3.814 -0.659 -6.264 1.00 1.26 H new ATOM 0 HE1 MET A 13 8.387 -0.159 -6.046 1.00 2.87 H new ATOM 0 HE2 MET A 13 7.402 1.100 -5.262 1.00 2.87 H new ATOM 0 HE3 MET A 13 7.278 -0.591 -4.722 1.00 2.87 H new ATOM 180 N GLY A 14 3.544 2.507 -2.252 1.00 0.17 N ATOM 181 CA GLY A 14 3.384 3.763 -1.551 1.00 0.21 C ATOM 182 C GLY A 14 2.697 3.587 -0.213 1.00 0.19 C ATOM 183 O GLY A 14 2.734 4.479 0.637 1.00 0.34 O ATOM 0 H GLY A 14 4.143 1.827 -1.783 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.362 4.219 -1.398 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.805 4.450 -2.168 1.00 0.21 H new ATOM 187 N HIS A 15 2.064 2.439 -0.024 1.00 0.14 N ATOM 188 CA HIS A 15 1.391 2.143 1.226 1.00 0.16 C ATOM 189 C HIS A 15 1.490 0.662 1.540 1.00 0.20 C ATOM 190 O HIS A 15 1.957 -0.125 0.718 1.00 0.22 O ATOM 191 CB HIS A 15 -0.076 2.601 1.191 1.00 0.15 C ATOM 192 CG HIS A 15 -1.011 1.772 0.350 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.919 1.610 -1.017 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.129 1.112 0.727 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.975 0.870 -1.412 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.741 0.542 -0.385 1.00 0.14 N ATOM 0 H HIS A 15 2.004 1.698 -0.723 1.00 0.14 H new ATOM 0 HA HIS A 15 1.889 2.699 2.020 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.455 2.615 2.213 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.106 3.628 0.826 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.185 1.982 -1.620 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.493 1.038 1.741 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.170 0.582 -2.435 1.00 0.14 H new ATOM 204 N TRP A 16 1.058 0.303 2.736 1.00 0.27 N ATOM 205 CA TRP A 16 1.130 -1.069 3.198 1.00 0.36 C ATOM 206 C TRP A 16 -0.263 -1.631 3.445 1.00 0.25 C ATOM 207 O TRP A 16 -1.244 -0.885 3.487 1.00 0.21 O ATOM 208 CB TRP A 16 1.996 -1.151 4.457 1.00 0.54 C ATOM 209 CG TRP A 16 3.450 -0.920 4.168 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.092 0.282 4.123 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.442 -1.913 3.867 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.417 0.103 3.824 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.659 -1.236 3.661 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.423 -3.308 3.757 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.841 -1.904 3.353 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.598 -3.967 3.451 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.791 -3.267 3.252 1.00 2.56 C ATOM 0 H TRP A 16 0.650 0.951 3.410 1.00 0.27 H new ATOM 0 HA TRP A 16 1.594 -1.679 2.423 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.651 -0.413 5.181 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.871 -2.131 4.917 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.623 1.239 4.298 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.111 0.846 3.737 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.507 -3.859 3.909 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.764 -1.365 3.199 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.595 -5.043 3.364 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.692 -3.813 3.014 1.00 2.56 H new ATOM 228 N ALA A 17 -0.323 -2.954 3.585 1.00 0.32 N ATOM 229 CA ALA A 17 -1.576 -3.716 3.632 1.00 0.43 C ATOM 230 C ALA A 17 -2.678 -3.078 4.478 1.00 0.43 C ATOM 231 O ALA A 17 -3.840 -3.072 4.074 1.00 0.59 O ATOM 232 CB ALA A 17 -1.289 -5.116 4.143 1.00 0.56 C ATOM 0 H ALA A 17 0.509 -3.538 3.671 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.959 -3.733 2.612 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -2.217 -5.687 4.180 1.00 0.56 H new ATOM 0 HB2 ALA A 17 -0.585 -5.610 3.474 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.859 -5.057 5.143 1.00 0.56 H new ATOM 238 N SER A 18 -2.325 -2.540 5.634 1.00 0.41 N ATOM 239 CA SER A 18 -3.326 -2.055 6.581 1.00 0.54 C ATOM 240 C SER A 18 -3.810 -0.643 6.243 1.00 0.47 C ATOM 241 O SER A 18 -4.606 -0.064 6.983 1.00 0.59 O ATOM 242 CB SER A 18 -2.752 -2.088 7.999 1.00 0.72 C ATOM 243 OG SER A 18 -2.191 -3.360 8.286 1.00 1.47 O ATOM 0 H SER A 18 -1.359 -2.427 5.942 1.00 0.41 H new ATOM 0 HA SER A 18 -4.190 -2.716 6.514 1.00 0.54 H new ATOM 0 HB2 SER A 18 -1.989 -1.317 8.105 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.538 -1.861 8.720 1.00 0.72 H new ATOM 0 HG SER A 18 -1.828 -3.360 9.196 1.00 1.47 H new ATOM 249 N GLN A 19 -3.341 -0.088 5.130 1.00 0.35 N ATOM 250 CA GLN A 19 -3.690 1.277 4.758 1.00 0.32 C ATOM 251 C GLN A 19 -4.181 1.374 3.315 1.00 0.25 C ATOM 252 O GLN A 19 -4.050 2.427 2.690 1.00 0.29 O ATOM 253 CB GLN A 19 -2.480 2.189 4.951 1.00 0.38 C ATOM 254 CG GLN A 19 -2.074 2.365 6.403 1.00 0.53 C ATOM 255 CD GLN A 19 -3.053 3.230 7.176 1.00 1.46 C ATOM 256 OE1 GLN A 19 -2.896 4.449 7.241 1.00 2.15 O ATOM 257 NE2 GLN A 19 -4.070 2.614 7.761 1.00 2.28 N ATOM 0 H GLN A 19 -2.721 -0.561 4.473 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.507 1.595 5.406 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.636 1.781 4.394 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.701 3.167 4.524 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.003 1.387 6.879 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.082 2.814 6.448 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -4.165 1.601 7.684 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -4.757 3.152 8.288 1.00 2.28 H new ATOM 266 N CYS A 20 -4.736 0.285 2.784 1.00 0.28 N ATOM 267 CA CYS A 20 -5.290 0.295 1.430 1.00 0.34 C ATOM 268 C CYS A 20 -6.446 1.299 1.340 1.00 0.49 C ATOM 269 O CYS A 20 -7.444 1.163 2.056 1.00 0.56 O ATOM 270 CB CYS A 20 -5.794 -1.100 1.030 1.00 0.49 C ATOM 271 SG CYS A 20 -4.514 -2.343 0.691 1.00 0.34 S ATOM 0 H CYS A 20 -4.814 -0.610 3.267 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.495 0.589 0.744 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.435 -1.476 1.828 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.418 -0.998 0.142 1.00 0.49 H new ATOM 0 HG CYS A 20 -4.004 -2.131 -0.486 1.00 0.34 H new