USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 91 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 8 TYR OH : rot -87:sc= 0.0916 USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0.0941 USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= -2.67! USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.781 X(o=-0.78,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.327 -1.957 3.500 1.00 0.29 N ATOM 61 CA CYS A 4 -6.239 -0.806 3.459 1.00 0.21 C ATOM 62 C CYS A 4 -5.752 0.376 2.618 1.00 0.27 C ATOM 63 O CYS A 4 -4.750 0.315 1.917 1.00 0.48 O ATOM 64 CB CYS A 4 -6.592 -0.323 4.860 1.00 0.29 C ATOM 65 SG CYS A 4 -8.370 -0.456 5.211 1.00 0.59 S ATOM 0 HA CYS A 4 -7.128 -1.191 2.959 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -6.035 -0.906 5.593 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -6.279 0.715 4.973 1.00 0.29 H new ATOM 0 HG CYS A 4 -8.607 -0.033 6.417 1.00 0.59 H new ATOM 70 N CYS A 5 -6.484 1.467 2.713 1.00 0.22 N ATOM 71 CA CYS A 5 -6.150 2.677 1.995 1.00 0.27 C ATOM 72 C CYS A 5 -5.314 3.586 2.877 1.00 0.22 C ATOM 73 O CYS A 5 -5.264 3.418 4.097 1.00 0.33 O ATOM 74 CB CYS A 5 -7.428 3.401 1.603 1.00 0.44 C ATOM 75 SG CYS A 5 -8.538 2.430 0.537 1.00 1.14 S ATOM 0 H CYS A 5 -7.323 1.539 3.288 1.00 0.22 H new ATOM 0 HA CYS A 5 -5.582 2.417 1.101 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -7.966 3.682 2.509 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -7.166 4.326 1.089 1.00 0.44 H new ATOM 0 HG CYS A 5 -9.597 3.131 0.261 1.00 1.14 H new ATOM 80 N GLY A 6 -4.645 4.529 2.249 1.00 0.26 N ATOM 81 CA GLY A 6 -3.679 5.341 2.941 1.00 0.27 C ATOM 82 C GLY A 6 -2.333 5.183 2.298 1.00 0.25 C ATOM 83 O GLY A 6 -2.196 5.373 1.090 1.00 0.44 O ATOM 0 H GLY A 6 -4.756 4.749 1.259 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.984 6.387 2.916 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.628 5.049 3.990 1.00 0.27 H new ATOM 87 N CYS A 7 -1.346 4.812 3.081 1.00 0.19 N ATOM 88 CA CYS A 7 -0.048 4.490 2.535 1.00 0.18 C ATOM 89 C CYS A 7 0.689 3.535 3.457 1.00 0.15 C ATOM 90 O CYS A 7 0.772 3.755 4.667 1.00 0.17 O ATOM 91 CB CYS A 7 0.777 5.751 2.307 1.00 0.21 C ATOM 92 SG CYS A 7 2.081 5.555 1.051 1.00 1.24 S ATOM 0 H CYS A 7 -1.417 4.726 4.095 1.00 0.19 H new ATOM 0 HA CYS A 7 -0.196 4.004 1.571 1.00 0.18 H new ATOM 0 HB2 CYS A 7 0.112 6.560 2.004 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.235 6.050 3.250 1.00 0.21 H new ATOM 97 N TYR A 8 1.213 2.476 2.873 1.00 0.16 N ATOM 98 CA TYR A 8 1.889 1.429 3.614 1.00 0.15 C ATOM 99 C TYR A 8 3.218 1.088 2.959 1.00 0.14 C ATOM 100 O TYR A 8 3.416 1.359 1.776 1.00 0.13 O ATOM 101 CB TYR A 8 1.010 0.175 3.678 1.00 0.17 C ATOM 102 CG TYR A 8 0.315 -0.184 2.377 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.030 -0.381 1.203 1.00 0.30 C ATOM 104 CD2 TYR A 8 -1.061 -0.325 2.329 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.391 -0.707 0.022 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.708 -0.651 1.155 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.979 -0.839 0.006 1.00 0.32 C ATOM 108 OH TYR A 8 -1.625 -1.172 -1.162 1.00 0.41 O ATOM 0 H TYR A 8 1.182 2.316 1.866 1.00 0.16 H new ATOM 0 HA TYR A 8 2.075 1.789 4.626 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.627 -0.668 3.988 1.00 0.17 H new ATOM 0 HB3 TYR A 8 0.254 0.318 4.450 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.105 -0.278 1.213 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.640 -0.177 3.229 1.00 0.36 H new ATOM 0 HE1 TYR A 8 0.962 -0.857 -0.882 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.783 -0.758 1.139 1.00 0.41 H new ATOM 0 HH TYR A 8 -1.821 -0.358 -1.671 1.00 0.41 H new ATOM 118 N TRP A 9 4.127 0.500 3.720 1.00 0.16 N ATOM 119 CA TRP A 9 5.373 0.024 3.150 1.00 0.15 C ATOM 120 C TRP A 9 5.155 -1.346 2.528 1.00 0.18 C ATOM 121 O TRP A 9 5.281 -2.376 3.191 1.00 0.26 O ATOM 122 CB TRP A 9 6.492 -0.044 4.196 1.00 0.18 C ATOM 123 CG TRP A 9 7.797 -0.491 3.608 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.203 -1.778 3.415 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.858 0.340 3.124 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.437 -1.801 2.824 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.867 -0.513 2.642 1.00 0.26 C ATOM 128 CE3 TRP A 9 9.054 1.721 3.046 1.00 0.27 C ATOM 129 CZ2 TRP A 9 11.050 -0.030 2.091 1.00 0.31 C ATOM 130 CZ3 TRP A 9 10.228 2.196 2.501 1.00 0.32 C ATOM 131 CH2 TRP A 9 11.212 1.325 2.030 1.00 0.33 C ATOM 0 H TRP A 9 4.026 0.343 4.723 1.00 0.16 H new ATOM 0 HA TRP A 9 5.686 0.734 2.384 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.619 0.938 4.652 1.00 0.18 H new ATOM 0 HB3 TRP A 9 6.201 -0.730 4.992 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.633 -2.653 3.689 1.00 0.24 H new ATOM 0 HE1 TRP A 9 9.953 -2.641 2.562 1.00 0.28 H new ATOM 0 HE3 TRP A 9 8.299 2.404 3.406 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.812 -0.702 1.725 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 10.389 3.262 2.437 1.00 0.32 H new ATOM 0 HH2 TRP A 9 12.120 1.731 1.609 1.00 0.33 H new ATOM 142 N ASN A 10 4.785 -1.353 1.264 1.00 0.27 N ATOM 143 CA ASN A 10 4.621 -2.593 0.532 1.00 0.36 C ATOM 144 C ASN A 10 5.956 -3.059 -0.042 1.00 0.34 C ATOM 145 O ASN A 10 6.328 -2.695 -1.160 1.00 0.36 O ATOM 146 CB ASN A 10 3.595 -2.417 -0.589 1.00 0.45 C ATOM 147 CG ASN A 10 3.349 -3.698 -1.364 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.453 -4.799 -0.824 1.00 0.93 O ATOM 149 ND2 ASN A 10 3.016 -3.562 -2.637 1.00 1.46 N ATOM 0 H ASN A 10 4.592 -0.512 0.721 1.00 0.27 H new ATOM 0 HA ASN A 10 4.258 -3.354 1.223 1.00 0.36 H new ATOM 0 HB2 ASN A 10 2.654 -2.068 -0.163 1.00 0.45 H new ATOM 0 HB3 ASN A 10 3.941 -1.643 -1.274 1.00 0.45 H new ATOM 0 HD21 ASN A 10 2.835 -4.388 -3.208 1.00 1.46 H new ATOM 0 HD22 ASN A 10 2.940 -2.631 -3.048 1.00 1.46 H new ATOM 156 N GLY A 11 6.679 -3.840 0.751 1.00 0.37 N ATOM 157 CA GLY A 11 7.885 -4.504 0.287 1.00 0.42 C ATOM 158 C GLY A 11 9.070 -3.586 0.063 1.00 0.42 C ATOM 159 O GLY A 11 10.009 -3.578 0.855 1.00 0.45 O ATOM 0 H GLY A 11 6.446 -4.028 1.726 1.00 0.37 H new ATOM 0 HA2 GLY A 11 8.166 -5.266 1.014 1.00 0.42 H new ATOM 0 HA3 GLY A 11 7.662 -5.021 -0.646 1.00 0.42 H new ATOM 163 N SER A 12 9.042 -2.828 -1.023 1.00 0.46 N ATOM 164 CA SER A 12 10.195 -2.051 -1.437 1.00 0.55 C ATOM 165 C SER A 12 10.007 -0.554 -1.207 1.00 0.38 C ATOM 166 O SER A 12 10.980 0.199 -1.196 1.00 0.42 O ATOM 167 CB SER A 12 10.478 -2.313 -2.912 1.00 0.81 C ATOM 168 OG SER A 12 10.649 -3.699 -3.161 1.00 1.75 O ATOM 0 H SER A 12 8.230 -2.736 -1.633 1.00 0.46 H new ATOM 0 HA SER A 12 11.040 -2.366 -0.824 1.00 0.55 H new ATOM 0 HB2 SER A 12 9.656 -1.930 -3.517 1.00 0.81 H new ATOM 0 HB3 SER A 12 11.375 -1.773 -3.215 1.00 0.81 H new ATOM 0 HG SER A 12 10.828 -3.841 -4.114 1.00 1.75 H new ATOM 174 N LYS A 13 8.769 -0.114 -1.026 1.00 0.29 N ATOM 175 CA LYS A 13 8.497 1.311 -0.894 1.00 0.22 C ATOM 176 C LYS A 13 7.133 1.536 -0.270 1.00 0.18 C ATOM 177 O LYS A 13 6.327 0.611 -0.167 1.00 0.25 O ATOM 178 CB LYS A 13 8.539 1.979 -2.271 1.00 0.37 C ATOM 179 CG LYS A 13 8.689 3.493 -2.228 1.00 1.27 C ATOM 180 CD LYS A 13 8.891 4.078 -3.615 1.00 1.66 C ATOM 181 CE LYS A 13 7.769 3.688 -4.568 1.00 1.63 C ATOM 182 NZ LYS A 13 7.965 4.271 -5.921 1.00 2.66 N ATOM 0 H LYS A 13 7.947 -0.714 -0.968 1.00 0.29 H new ATOM 0 HA LYS A 13 9.260 1.749 -0.250 1.00 0.22 H new ATOM 0 HB2 LYS A 13 9.368 1.559 -2.840 1.00 0.37 H new ATOM 0 HB3 LYS A 13 7.625 1.731 -2.810 1.00 0.37 H new ATOM 0 HG2 LYS A 13 7.802 3.934 -1.773 1.00 1.27 H new ATOM 0 HG3 LYS A 13 9.536 3.757 -1.595 1.00 1.27 H new ATOM 0 HD2 LYS A 13 8.946 5.164 -3.546 1.00 1.66 H new ATOM 0 HD3 LYS A 13 9.844 3.735 -4.018 1.00 1.66 H new ATOM 0 HE2 LYS A 13 7.718 2.602 -4.644 1.00 1.63 H new ATOM 0 HE3 LYS A 13 6.815 4.024 -4.162 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 7.181 3.983 -6.540 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 7.988 5.308 -5.852 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 8.864 3.930 -6.319 1.00 2.66 H new ATOM 196 N ASP A 14 6.883 2.766 0.147 1.00 0.17 N ATOM 197 CA ASP A 14 5.575 3.146 0.641 1.00 0.19 C ATOM 198 C ASP A 14 4.651 3.399 -0.543 1.00 0.22 C ATOM 199 O ASP A 14 4.888 4.288 -1.362 1.00 0.30 O ATOM 200 CB ASP A 14 5.654 4.379 1.561 1.00 0.32 C ATOM 201 CG ASP A 14 6.063 5.653 0.844 1.00 1.10 C ATOM 202 OD1 ASP A 14 7.162 5.685 0.252 1.00 1.85 O ATOM 203 OD2 ASP A 14 5.287 6.635 0.877 1.00 1.72 O ATOM 0 H ASP A 14 7.572 3.518 0.152 1.00 0.17 H new ATOM 0 HA ASP A 14 5.173 2.331 1.244 1.00 0.19 H new ATOM 0 HB2 ASP A 14 4.682 4.533 2.031 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.367 4.179 2.361 1.00 0.32 H new ATOM 208 N VAL A 15 3.623 2.583 -0.651 1.00 0.23 N ATOM 209 CA VAL A 15 2.710 2.650 -1.768 1.00 0.29 C ATOM 210 C VAL A 15 1.349 3.108 -1.283 1.00 0.25 C ATOM 211 O VAL A 15 0.643 2.381 -0.584 1.00 0.26 O ATOM 212 CB VAL A 15 2.579 1.291 -2.490 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.713 1.428 -3.733 1.00 0.45 C ATOM 214 CG2 VAL A 15 3.951 0.738 -2.851 1.00 0.44 C ATOM 0 H VAL A 15 3.399 1.858 0.031 1.00 0.23 H new ATOM 0 HA VAL A 15 3.112 3.365 -2.485 1.00 0.29 H new ATOM 0 HB VAL A 15 2.097 0.588 -1.811 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.632 0.461 -4.229 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.719 1.774 -3.448 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.166 2.148 -4.415 1.00 0.45 H new ATOM 0 HG21 VAL A 15 3.835 -0.220 -3.359 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.464 1.439 -3.510 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.538 0.599 -1.943 1.00 0.44 H new ATOM 224 N CYS A 16 1.016 4.333 -1.613 1.00 0.26 N ATOM 225 CA CYS A 16 -0.242 4.912 -1.222 1.00 0.25 C ATOM 226 C CYS A 16 -1.296 4.660 -2.302 1.00 0.31 C ATOM 227 O CYS A 16 -1.116 5.053 -3.459 1.00 0.46 O ATOM 228 CB CYS A 16 -0.049 6.409 -1.015 1.00 0.32 C ATOM 229 SG CYS A 16 1.604 6.900 -0.399 1.00 1.10 S ATOM 0 H CYS A 16 1.611 4.955 -2.160 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.586 4.454 -0.294 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.233 6.918 -1.961 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -0.802 6.763 -0.311 1.00 0.32 H new ATOM 234 N SER A 17 -2.394 4.011 -1.923 1.00 0.29 N ATOM 235 CA SER A 17 -3.423 3.624 -2.880 1.00 0.40 C ATOM 236 C SER A 17 -4.726 3.263 -2.168 1.00 0.25 C ATOM 237 O SER A 17 -4.742 3.049 -0.953 1.00 0.28 O ATOM 238 CB SER A 17 -2.928 2.440 -3.718 1.00 0.60 C ATOM 239 OG SER A 17 -2.368 1.423 -2.901 1.00 1.05 O ATOM 0 H SER A 17 -2.593 3.743 -0.959 1.00 0.29 H new ATOM 0 HA SER A 17 -3.624 4.471 -3.536 1.00 0.40 H new ATOM 0 HB2 SER A 17 -3.757 2.030 -4.295 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.182 2.786 -4.433 1.00 0.60 H new ATOM 0 HG SER A 17 -2.063 0.681 -3.465 1.00 1.05 H new ATOM 245 N GLN A 18 -5.816 3.206 -2.930 1.00 0.37 N ATOM 246 CA GLN A 18 -7.120 2.859 -2.383 1.00 0.29 C ATOM 247 C GLN A 18 -7.277 1.343 -2.365 1.00 0.32 C ATOM 248 O GLN A 18 -7.951 0.758 -3.211 1.00 0.36 O ATOM 249 CB GLN A 18 -8.252 3.499 -3.202 1.00 0.31 C ATOM 250 CG GLN A 18 -8.364 5.010 -3.075 1.00 0.43 C ATOM 251 CD GLN A 18 -7.212 5.775 -3.707 1.00 0.79 C ATOM 252 OE1 GLN A 18 -7.242 6.093 -4.895 1.00 1.56 O ATOM 253 NE2 GLN A 18 -6.202 6.101 -2.916 1.00 1.51 N ATOM 0 H GLN A 18 -5.819 3.397 -3.932 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.184 3.245 -1.365 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.106 3.248 -4.253 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.198 3.053 -2.896 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -9.297 5.334 -3.536 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -8.423 5.271 -2.018 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -6.211 5.820 -1.935 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -5.415 6.633 -3.287 1.00 1.51 H new