USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 105 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 60 ASN : amide:sc= -0.026 X(o=-0.026,f=-0.33) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.948 K(o=0.95,f=-0.51) USER MOD Single : A 67 GLN : amide:sc= -0.0985 K(o=-0.098,f=-0.66) USER MOD Single : A 68 ASN : amide:sc=-0.00674 K(o=-0.0067,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -14.907 12.701 7.078 1.00 11.23 N ATOM 84 CA PHE A 58 -15.958 13.564 6.609 1.00 42.23 C ATOM 85 C PHE A 58 -15.360 14.946 6.420 1.00 64.54 C ATOM 86 O PHE A 58 -15.631 15.635 5.448 1.00 54.53 O ATOM 87 CB PHE A 58 -17.092 13.594 7.644 1.00 24.44 C ATOM 88 CG PHE A 58 -18.242 14.467 7.271 1.00 60.14 C ATOM 89 CD1 PHE A 58 -19.243 13.994 6.453 1.00 70.11 C ATOM 90 CD2 PHE A 58 -18.320 15.768 7.737 1.00 51.22 C ATOM 91 CE1 PHE A 58 -20.296 14.798 6.105 1.00 54.32 C ATOM 92 CE2 PHE A 58 -19.368 16.575 7.389 1.00 22.24 C ATOM 93 CZ PHE A 58 -20.361 16.091 6.571 1.00 53.31 C ATOM 0 HA PHE A 58 -16.374 13.208 5.666 1.00 42.23 H new ATOM 0 HB2 PHE A 58 -17.457 12.578 7.795 1.00 24.44 H new ATOM 0 HB3 PHE A 58 -16.688 13.933 8.598 1.00 24.44 H new ATOM 0 HD1 PHE A 58 -19.198 12.981 6.083 1.00 70.11 H new ATOM 0 HD2 PHE A 58 -17.544 16.151 8.383 1.00 51.22 H new ATOM 0 HE1 PHE A 58 -21.077 14.416 5.464 1.00 54.32 H new ATOM 0 HE2 PHE A 58 -19.415 17.590 7.756 1.00 22.24 H new ATOM 0 HZ PHE A 58 -21.191 16.725 6.295 1.00 53.31 H new ATOM 103 N ALA A 59 -14.481 15.304 7.337 1.00 31.53 N ATOM 104 CA ALA A 59 -13.759 16.563 7.271 1.00 14.34 C ATOM 105 C ALA A 59 -12.673 16.508 6.190 1.00 11.52 C ATOM 106 O ALA A 59 -12.039 17.508 5.875 1.00 51.11 O ATOM 107 CB ALA A 59 -13.150 16.893 8.626 1.00 42.01 C ATOM 0 H ALA A 59 -14.247 14.732 8.148 1.00 31.53 H new ATOM 0 HA ALA A 59 -14.463 17.352 7.005 1.00 14.34 H new ATOM 0 HB1 ALA A 59 -12.612 17.839 8.562 1.00 42.01 H new ATOM 0 HB2 ALA A 59 -13.942 16.975 9.370 1.00 42.01 H new ATOM 0 HB3 ALA A 59 -12.459 16.101 8.917 1.00 42.01 H new ATOM 113 N ASN A 60 -12.470 15.327 5.623 1.00 71.14 N ATOM 114 CA ASN A 60 -11.489 15.139 4.564 1.00 60.24 C ATOM 115 C ASN A 60 -12.181 15.279 3.213 1.00 2.55 C ATOM 116 O ASN A 60 -11.537 15.395 2.166 1.00 24.43 O ATOM 117 CB ASN A 60 -10.827 13.766 4.671 1.00 25.13 C ATOM 118 CG ASN A 60 -9.687 13.570 3.731 1.00 32.24 C ATOM 119 OD1 ASN A 60 -8.896 14.484 3.435 1.00 20.33 O ATOM 120 ND2 ASN A 60 -9.649 12.410 3.215 1.00 22.23 N ATOM 0 H ASN A 60 -12.976 14.480 5.881 1.00 71.14 H new ATOM 0 HA ASN A 60 -10.712 15.897 4.663 1.00 60.24 H new ATOM 0 HB2 ASN A 60 -10.472 13.623 5.692 1.00 25.13 H new ATOM 0 HB3 ASN A 60 -11.576 12.997 4.483 1.00 25.13 H new ATOM 0 HD21 ASN A 60 -8.941 12.186 2.516 1.00 22.23 H new ATOM 0 HD22 ASN A 60 -10.326 11.703 3.500 1.00 22.23 H new ATOM 127 N LEU A 61 -13.499 15.259 3.232 1.00 43.32 N ATOM 128 CA LEU A 61 -14.272 15.452 2.036 1.00 64.14 C ATOM 129 C LEU A 61 -14.225 16.925 1.699 1.00 15.04 C ATOM 130 O LEU A 61 -14.052 17.765 2.607 1.00 34.03 O ATOM 131 CB LEU A 61 -15.734 15.044 2.262 1.00 14.11 C ATOM 132 CG LEU A 61 -15.995 13.644 2.814 1.00 32.24 C ATOM 133 CD1 LEU A 61 -17.480 13.441 3.028 1.00 4.02 C ATOM 134 CD2 LEU A 61 -15.446 12.578 1.886 1.00 52.33 C ATOM 0 H LEU A 61 -14.055 15.109 4.074 1.00 43.32 H new ATOM 0 HA LEU A 61 -13.864 14.841 1.231 1.00 64.14 H new ATOM 0 HB2 LEU A 61 -16.183 15.765 2.945 1.00 14.11 H new ATOM 0 HB3 LEU A 61 -16.260 15.135 1.312 1.00 14.11 H new ATOM 0 HG LEU A 61 -15.480 13.553 3.770 1.00 32.24 H new ATOM 0 HD11 LEU A 61 -17.657 12.440 3.422 1.00 4.02 H new ATOM 0 HD12 LEU A 61 -17.850 14.181 3.738 1.00 4.02 H new ATOM 0 HD13 LEU A 61 -18.003 13.555 2.079 1.00 4.02 H new ATOM 0 HD21 LEU A 61 -15.647 11.592 2.305 1.00 52.33 H new ATOM 0 HD22 LEU A 61 -15.926 12.662 0.911 1.00 52.33 H new ATOM 0 HD23 LEU A 61 -14.370 12.712 1.774 1.00 52.33 H new ATOM 146 N PRO A 62 -14.352 17.274 0.422 1.00 13.50 N ATOM 147 CA PRO A 62 -14.367 18.650 0.005 1.00 2.35 C ATOM 148 C PRO A 62 -15.597 19.355 0.569 1.00 41.14 C ATOM 149 O PRO A 62 -16.622 18.711 0.869 1.00 12.41 O ATOM 150 CB PRO A 62 -14.406 18.575 -1.523 1.00 70.22 C ATOM 151 CG PRO A 62 -14.884 17.216 -1.841 1.00 44.43 C ATOM 152 CD PRO A 62 -14.500 16.350 -0.692 1.00 73.22 C ATOM 0 HA PRO A 62 -13.508 19.219 0.360 1.00 2.35 H new ATOM 0 HB2 PRO A 62 -15.073 19.332 -1.936 1.00 70.22 H new ATOM 0 HB3 PRO A 62 -13.419 18.753 -1.950 1.00 70.22 H new ATOM 0 HG2 PRO A 62 -15.964 17.210 -1.987 1.00 44.43 H new ATOM 0 HG3 PRO A 62 -14.435 16.854 -2.766 1.00 44.43 H new ATOM 0 HD2 PRO A 62 -15.263 15.599 -0.487 1.00 73.22 H new ATOM 0 HD3 PRO A 62 -13.572 15.815 -0.891 1.00 73.22 H new ATOM 160 N LEU A 63 -15.506 20.647 0.669 1.00 65.32 N ATOM 161 CA LEU A 63 -16.511 21.476 1.331 1.00 73.33 C ATOM 162 C LEU A 63 -17.896 21.311 0.749 1.00 51.14 C ATOM 163 O LEU A 63 -18.877 21.272 1.484 1.00 61.54 O ATOM 164 CB LEU A 63 -16.112 22.962 1.352 1.00 73.23 C ATOM 165 CG LEU A 63 -15.035 23.397 2.365 1.00 41.33 C ATOM 166 CD1 LEU A 63 -15.453 23.045 3.785 1.00 54.03 C ATOM 167 CD2 LEU A 63 -13.665 22.814 2.036 1.00 54.32 C ATOM 0 H LEU A 63 -14.723 21.180 0.291 1.00 65.32 H new ATOM 0 HA LEU A 63 -16.549 21.115 2.359 1.00 73.33 H new ATOM 0 HB2 LEU A 63 -15.763 23.230 0.355 1.00 73.23 H new ATOM 0 HB3 LEU A 63 -17.010 23.548 1.544 1.00 73.23 H new ATOM 0 HG LEU A 63 -14.944 24.481 2.292 1.00 41.33 H new ATOM 0 HD11 LEU A 63 -14.677 23.362 4.482 1.00 54.03 H new ATOM 0 HD12 LEU A 63 -16.387 23.553 4.026 1.00 54.03 H new ATOM 0 HD13 LEU A 63 -15.595 21.967 3.866 1.00 54.03 H new ATOM 0 HD21 LEU A 63 -12.940 23.149 2.778 1.00 54.32 H new ATOM 0 HD22 LEU A 63 -13.720 21.725 2.048 1.00 54.32 H new ATOM 0 HD23 LEU A 63 -13.354 23.151 1.047 1.00 54.32 H new ATOM 179 N TRP A 64 -17.968 21.161 -0.550 1.00 45.05 N ATOM 180 CA TRP A 64 -19.244 21.008 -1.221 1.00 72.42 C ATOM 181 C TRP A 64 -19.960 19.701 -0.835 1.00 53.01 C ATOM 182 O TRP A 64 -21.187 19.646 -0.822 1.00 23.54 O ATOM 183 CB TRP A 64 -19.098 21.172 -2.736 1.00 55.12 C ATOM 184 CG TRP A 64 -18.117 20.245 -3.369 1.00 61.22 C ATOM 185 CD1 TRP A 64 -16.788 20.464 -3.576 1.00 22.31 C ATOM 186 CD2 TRP A 64 -18.396 18.958 -3.898 1.00 61.31 C ATOM 187 NE1 TRP A 64 -16.232 19.382 -4.195 1.00 5.14 N ATOM 188 CE2 TRP A 64 -17.197 18.447 -4.409 1.00 53.42 C ATOM 189 CE3 TRP A 64 -19.548 18.193 -3.986 1.00 44.44 C ATOM 190 CZ2 TRP A 64 -17.111 17.199 -5.001 1.00 23.32 C ATOM 191 CZ3 TRP A 64 -19.474 16.947 -4.580 1.00 70.35 C ATOM 192 CH2 TRP A 64 -18.262 16.461 -5.084 1.00 64.12 C ATOM 0 H TRP A 64 -17.158 21.141 -1.169 1.00 45.05 H new ATOM 0 HA TRP A 64 -19.890 21.813 -0.872 1.00 72.42 H new ATOM 0 HB2 TRP A 64 -20.073 21.021 -3.200 1.00 55.12 H new ATOM 0 HB3 TRP A 64 -18.799 22.198 -2.950 1.00 55.12 H new ATOM 0 HD1 TRP A 64 -16.255 21.359 -3.293 1.00 22.31 H new ATOM 0 HE1 TRP A 64 -15.250 19.289 -4.455 1.00 5.14 H new ATOM 0 HE3 TRP A 64 -20.486 18.563 -3.598 1.00 44.44 H new ATOM 0 HZ2 TRP A 64 -16.174 16.822 -5.382 1.00 23.32 H new ATOM 0 HZ3 TRP A 64 -20.364 16.340 -4.656 1.00 70.35 H new ATOM 0 HH2 TRP A 64 -18.234 15.486 -5.547 1.00 64.12 H new ATOM 203 N LYS A 65 -19.192 18.677 -0.471 1.00 11.20 N ATOM 204 CA LYS A 65 -19.775 17.420 -0.031 1.00 53.33 C ATOM 205 C LYS A 65 -20.324 17.569 1.360 1.00 44.23 C ATOM 206 O LYS A 65 -21.402 17.086 1.670 1.00 60.44 O ATOM 207 CB LYS A 65 -18.756 16.290 -0.051 1.00 35.43 C ATOM 208 CG LYS A 65 -18.324 15.895 -1.435 1.00 51.33 C ATOM 209 CD LYS A 65 -17.532 14.617 -1.413 1.00 20.40 C ATOM 210 CE LYS A 65 -17.170 14.174 -2.827 1.00 72.50 C ATOM 211 NZ LYS A 65 -16.379 12.933 -2.868 1.00 70.33 N1+ ATOM 0 H LYS A 65 -18.172 18.696 -0.473 1.00 11.20 H new ATOM 0 HA LYS A 65 -20.577 17.168 -0.725 1.00 53.33 H new ATOM 0 HB2 LYS A 65 -17.879 16.592 0.522 1.00 35.43 H new ATOM 0 HB3 LYS A 65 -19.180 15.420 0.450 1.00 35.43 H new ATOM 0 HG2 LYS A 65 -19.200 15.772 -2.071 1.00 51.33 H new ATOM 0 HG3 LYS A 65 -17.722 16.692 -1.872 1.00 51.33 H new ATOM 0 HD2 LYS A 65 -16.623 14.758 -0.828 1.00 20.40 H new ATOM 0 HD3 LYS A 65 -18.110 13.835 -0.920 1.00 20.40 H new ATOM 0 HE2 LYS A 65 -18.086 14.031 -3.400 1.00 72.50 H new ATOM 0 HE3 LYS A 65 -16.609 14.970 -3.316 1.00 72.50 H new ATOM 0 HZ1 LYS A 65 -16.167 12.689 -3.857 1.00 70.33 H new ATOM 0 HZ2 LYS A 65 -15.489 13.071 -2.347 1.00 70.33 H new ATOM 0 HZ3 LYS A 65 -16.921 12.161 -2.429 1.00 70.33 H new ATOM 225 N GLN A 66 -19.595 18.313 2.167 1.00 75.10 N ATOM 226 CA GLN A 66 -19.934 18.521 3.577 1.00 51.11 C ATOM 227 C GLN A 66 -21.238 19.273 3.748 1.00 42.53 C ATOM 228 O GLN A 66 -21.992 19.015 4.678 1.00 1.42 O ATOM 229 CB GLN A 66 -18.829 19.278 4.303 1.00 54.14 C ATOM 230 CG GLN A 66 -17.520 18.533 4.419 1.00 31.40 C ATOM 231 CD GLN A 66 -16.459 19.360 5.114 1.00 31.22 C ATOM 232 OE1 GLN A 66 -16.756 20.204 5.975 1.00 25.44 O ATOM 233 NE2 GLN A 66 -15.231 19.150 4.749 1.00 73.20 N ATOM 0 H GLN A 66 -18.747 18.796 1.871 1.00 75.10 H new ATOM 0 HA GLN A 66 -20.046 17.528 4.012 1.00 51.11 H new ATOM 0 HB2 GLN A 66 -18.650 20.219 3.783 1.00 54.14 H new ATOM 0 HB3 GLN A 66 -19.178 19.529 5.305 1.00 54.14 H new ATOM 0 HG2 GLN A 66 -17.677 17.606 4.971 1.00 31.40 H new ATOM 0 HG3 GLN A 66 -17.171 18.256 3.424 1.00 31.40 H new ATOM 0 HE21 GLN A 66 -15.023 18.448 4.038 1.00 73.20 H new ATOM 0 HE22 GLN A 66 -14.474 19.687 5.173 1.00 73.20 H new ATOM 242 N GLN A 67 -21.518 20.191 2.847 1.00 23.53 N ATOM 243 CA GLN A 67 -22.715 21.008 2.979 1.00 54.20 C ATOM 244 C GLN A 67 -23.947 20.211 2.575 1.00 63.32 C ATOM 245 O GLN A 67 -25.062 20.488 3.034 1.00 63.33 O ATOM 246 CB GLN A 67 -22.621 22.305 2.160 1.00 3.54 C ATOM 247 CG GLN A 67 -21.284 23.036 2.277 1.00 63.43 C ATOM 248 CD GLN A 67 -20.766 23.186 3.702 1.00 72.54 C ATOM 249 OE1 GLN A 67 -21.516 23.295 4.668 1.00 71.32 O ATOM 250 NE2 GLN A 67 -19.475 23.148 3.829 1.00 74.22 N ATOM 0 H GLN A 67 -20.946 20.392 2.026 1.00 23.53 H new ATOM 0 HA GLN A 67 -22.803 21.292 4.028 1.00 54.20 H new ATOM 0 HB2 GLN A 67 -22.801 22.071 1.111 1.00 3.54 H new ATOM 0 HB3 GLN A 67 -23.417 22.978 2.478 1.00 3.54 H new ATOM 0 HG2 GLN A 67 -20.539 22.501 1.688 1.00 63.43 H new ATOM 0 HG3 GLN A 67 -21.387 24.027 1.836 1.00 63.43 H new ATOM 0 HE21 GLN A 67 -18.884 23.057 3.003 1.00 74.22 H new ATOM 0 HE22 GLN A 67 -19.052 23.209 4.755 1.00 74.22 H new ATOM 259 N ASN A 68 -23.732 19.188 1.761 1.00 41.53 N ATOM 260 CA ASN A 68 -24.816 18.339 1.272 1.00 72.32 C ATOM 261 C ASN A 68 -24.938 17.087 2.102 1.00 4.20 C ATOM 262 O ASN A 68 -25.741 16.202 1.814 1.00 3.22 O ATOM 263 CB ASN A 68 -24.633 17.978 -0.203 1.00 71.52 C ATOM 264 CG ASN A 68 -24.868 19.144 -1.139 1.00 64.41 C ATOM 265 OD1 ASN A 68 -25.673 20.047 -0.859 1.00 24.24 O ATOM 266 ND2 ASN A 68 -24.194 19.141 -2.253 1.00 53.52 N ATOM 0 H ASN A 68 -22.808 18.921 1.421 1.00 41.53 H new ATOM 0 HA ASN A 68 -25.738 18.913 1.365 1.00 72.32 H new ATOM 0 HB2 ASN A 68 -23.623 17.598 -0.354 1.00 71.52 H new ATOM 0 HB3 ASN A 68 -25.319 17.171 -0.460 1.00 71.52 H new ATOM 0 HD21 ASN A 68 -24.319 19.896 -2.927 1.00 53.52 H new ATOM 0 HD22 ASN A 68 -23.540 18.383 -2.452 1.00 53.52 H new ATOM 273 N LEU A 69 -24.147 17.016 3.123 1.00 60.13 N ATOM 274 CA LEU A 69 -24.179 15.918 4.050 1.00 53.24 C ATOM 275 C LEU A 69 -24.409 16.474 5.438 1.00 22.45 C ATOM 276 O LEU A 69 -24.540 17.703 5.603 1.00 12.03 O ATOM 277 CB LEU A 69 -22.889 15.093 3.974 1.00 31.11 C ATOM 278 CG LEU A 69 -22.647 14.329 2.662 1.00 54.04 C ATOM 279 CD1 LEU A 69 -21.314 13.606 2.698 1.00 2.13 C ATOM 280 CD2 LEU A 69 -23.776 13.340 2.402 1.00 60.41 C ATOM 0 H LEU A 69 -23.449 17.726 3.345 1.00 60.13 H new ATOM 0 HA LEU A 69 -24.993 15.239 3.795 1.00 53.24 H new ATOM 0 HB2 LEU A 69 -22.045 15.762 4.142 1.00 31.11 H new ATOM 0 HB3 LEU A 69 -22.894 14.374 4.793 1.00 31.11 H new ATOM 0 HG LEU A 69 -22.624 15.054 1.848 1.00 54.04 H new ATOM 0 HD11 LEU A 69 -21.164 13.072 1.759 1.00 2.13 H new ATOM 0 HD12 LEU A 69 -20.511 14.330 2.836 1.00 2.13 H new ATOM 0 HD13 LEU A 69 -21.308 12.895 3.524 1.00 2.13 H new ATOM 0 HD21 LEU A 69 -23.587 12.809 1.469 1.00 60.41 H new ATOM 0 HD22 LEU A 69 -23.829 12.624 3.223 1.00 60.41 H new ATOM 0 HD23 LEU A 69 -24.721 13.878 2.328 1.00 60.41 H new