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= -0.0158 X(o=-0.016,f=-0.011) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.13 K(o=1.1,f=-0.66) USER MOD Single : A 67 GLN : amide:sc= -0.066 K(o=-0.066,f=-0.75) USER MOD Single : A 68 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.017 12.554 7.058 1.00 34.40 N ATOM 84 CA PHE A 58 -15.885 13.675 6.730 1.00 1.04 C ATOM 85 C PHE A 58 -15.069 14.959 6.544 1.00 2.12 C ATOM 86 O PHE A 58 -15.284 15.710 5.594 1.00 52.15 O ATOM 87 CB PHE A 58 -16.950 13.851 7.823 1.00 30.20 C ATOM 88 CG PHE A 58 -17.942 14.943 7.545 1.00 14.41 C ATOM 89 CD1 PHE A 58 -19.062 14.693 6.774 1.00 40.23 C ATOM 90 CD2 PHE A 58 -17.750 16.217 8.054 1.00 21.31 C ATOM 91 CE1 PHE A 58 -19.973 15.693 6.510 1.00 64.31 C ATOM 92 CE2 PHE A 58 -18.655 17.221 7.792 1.00 63.24 C ATOM 93 CZ PHE A 58 -19.771 16.958 7.021 1.00 20.45 C ATOM 0 HA PHE A 58 -16.389 13.464 5.787 1.00 1.04 H new ATOM 0 HB2 PHE A 58 -17.487 12.910 7.946 1.00 30.20 H new ATOM 0 HB3 PHE A 58 -16.452 14.060 8.770 1.00 30.20 H new ATOM 0 HD1 PHE A 58 -19.225 13.703 6.374 1.00 40.23 H new ATOM 0 HD2 PHE A 58 -16.882 16.425 8.662 1.00 21.31 H new ATOM 0 HE1 PHE A 58 -20.843 15.486 5.904 1.00 64.31 H new ATOM 0 HE2 PHE A 58 -18.493 18.212 8.188 1.00 63.24 H new ATOM 0 HZ PHE A 58 -20.485 17.743 6.819 1.00 20.45 H new ATOM 103 N ALA A 59 -14.099 15.173 7.424 1.00 52.40 N ATOM 104 CA ALA A 59 -13.224 16.350 7.360 1.00 3.34 C ATOM 105 C ALA A 59 -12.288 16.269 6.158 1.00 52.53 C ATOM 106 O ALA A 59 -11.687 17.256 5.749 1.00 65.13 O ATOM 107 CB ALA A 59 -12.419 16.476 8.640 1.00 42.43 C ATOM 0 H ALA A 59 -13.893 14.544 8.200 1.00 52.40 H new ATOM 0 HA ALA A 59 -13.852 17.234 7.246 1.00 3.34 H new ATOM 0 HB1 ALA A 59 -11.774 17.353 8.580 1.00 42.43 H new ATOM 0 HB2 ALA A 59 -13.097 16.582 9.487 1.00 42.43 H new ATOM 0 HB3 ALA A 59 -11.807 15.584 8.774 1.00 42.43 H new ATOM 113 N ASN A 60 -12.188 15.087 5.596 1.00 52.43 N ATOM 114 CA ASN A 60 -11.336 14.829 4.446 1.00 71.13 C ATOM 115 C ASN A 60 -12.104 15.110 3.152 1.00 24.11 C ATOM 116 O ASN A 60 -11.518 15.296 2.083 1.00 34.23 O ATOM 117 CB ASN A 60 -10.843 13.368 4.489 1.00 1.24 C ATOM 118 CG ASN A 60 -9.985 12.976 3.339 1.00 45.31 C ATOM 119 OD1 ASN A 60 -8.764 13.174 3.319 1.00 13.42 O ATOM 120 ND2 ASN A 60 -10.616 12.333 2.430 1.00 23.41 N ATOM 0 H ASN A 60 -12.698 14.266 5.923 1.00 52.43 H new ATOM 0 HA ASN A 60 -10.470 15.490 4.476 1.00 71.13 H new ATOM 0 HB2 ASN A 60 -10.285 13.212 5.413 1.00 1.24 H new ATOM 0 HB3 ASN A 60 -11.708 12.706 4.524 1.00 1.24 H new ATOM 0 HD21 ASN A 60 -10.110 11.950 1.631 1.00 23.41 H new ATOM 0 HD22 ASN A 60 -11.625 12.203 2.504 1.00 23.41 H new ATOM 127 N LEU A 61 -13.415 15.156 3.258 1.00 1.33 N ATOM 128 CA LEU A 61 -14.267 15.424 2.119 1.00 3.24 C ATOM 129 C LEU A 61 -14.253 16.914 1.847 1.00 73.04 C ATOM 130 O LEU A 61 -14.083 17.710 2.776 1.00 44.12 O ATOM 131 CB LEU A 61 -15.709 15.003 2.409 1.00 15.12 C ATOM 132 CG LEU A 61 -15.936 13.572 2.889 1.00 14.42 C ATOM 133 CD1 LEU A 61 -17.394 13.379 3.245 1.00 53.24 C ATOM 134 CD2 LEU A 61 -15.511 12.567 1.833 1.00 53.10 C ATOM 0 H LEU A 61 -13.919 15.009 4.133 1.00 1.33 H new ATOM 0 HA LEU A 61 -13.896 14.861 1.262 1.00 3.24 H new ATOM 0 HB2 LEU A 61 -16.113 15.680 3.162 1.00 15.12 H new ATOM 0 HB3 LEU A 61 -16.293 15.151 1.501 1.00 15.12 H new ATOM 0 HG LEU A 61 -15.324 13.403 3.775 1.00 14.42 H new ATOM 0 HD11 LEU A 61 -17.553 12.356 3.587 1.00 53.24 H new ATOM 0 HD12 LEU A 61 -17.670 14.074 4.038 1.00 53.24 H new ATOM 0 HD13 LEU A 61 -18.011 13.567 2.366 1.00 53.24 H new ATOM 0 HD21 LEU A 61 -15.684 11.556 2.202 1.00 53.10 H new ATOM 0 HD22 LEU A 61 -16.092 12.726 0.925 1.00 53.10 H new ATOM 0 HD23 LEU A 61 -14.451 12.697 1.613 1.00 53.10 H new ATOM 146 N PRO A 62 -14.423 17.313 0.590 1.00 54.24 N ATOM 147 CA PRO A 62 -14.474 18.710 0.220 1.00 42.23 C ATOM 148 C PRO A 62 -15.720 19.397 0.789 1.00 30.41 C ATOM 149 O PRO A 62 -16.715 18.733 1.145 1.00 34.53 O ATOM 150 CB PRO A 62 -14.495 18.691 -1.305 1.00 73.12 C ATOM 151 CG PRO A 62 -14.942 17.331 -1.680 1.00 73.43 C ATOM 152 CD PRO A 62 -14.575 16.428 -0.552 1.00 34.41 C ATOM 0 HA PRO A 62 -13.631 19.275 0.617 1.00 42.23 H new ATOM 0 HB2 PRO A 62 -15.173 19.449 -1.697 1.00 73.12 H new ATOM 0 HB3 PRO A 62 -13.507 18.906 -1.713 1.00 73.12 H new ATOM 0 HG2 PRO A 62 -16.018 17.313 -1.855 1.00 73.43 H new ATOM 0 HG3 PRO A 62 -14.463 17.008 -2.604 1.00 73.43 H new ATOM 0 HD2 PRO A 62 -15.348 15.681 -0.374 1.00 34.41 H new ATOM 0 HD3 PRO A 62 -13.652 15.888 -0.761 1.00 34.41 H new ATOM 160 N LEU A 63 -15.679 20.704 0.815 1.00 23.45 N ATOM 161 CA LEU A 63 -16.709 21.533 1.445 1.00 20.22 C ATOM 162 C LEU A 63 -18.075 21.332 0.848 1.00 51.31 C ATOM 163 O LEU A 63 -19.049 21.194 1.573 1.00 11.12 O ATOM 164 CB LEU A 63 -16.329 23.023 1.447 1.00 20.41 C ATOM 165 CG LEU A 63 -15.402 23.511 2.573 1.00 75.41 C ATOM 166 CD1 LEU A 63 -16.076 23.347 3.925 1.00 44.25 C ATOM 167 CD2 LEU A 63 -14.075 22.785 2.557 1.00 32.10 C ATOM 0 H LEU A 63 -14.922 21.244 0.396 1.00 23.45 H new ATOM 0 HA LEU A 63 -16.762 21.195 2.480 1.00 20.22 H new ATOM 0 HB2 LEU A 63 -15.852 23.251 0.494 1.00 20.41 H new ATOM 0 HB3 LEU A 63 -17.249 23.606 1.490 1.00 20.41 H new ATOM 0 HG LEU A 63 -15.204 24.569 2.401 1.00 75.41 H new ATOM 0 HD11 LEU A 63 -15.406 23.697 4.710 1.00 44.25 H new ATOM 0 HD12 LEU A 63 -16.996 23.931 3.946 1.00 44.25 H new ATOM 0 HD13 LEU A 63 -16.310 22.295 4.090 1.00 44.25 H new ATOM 0 HD21 LEU A 63 -13.447 23.157 3.367 1.00 32.10 H new ATOM 0 HD22 LEU A 63 -14.243 21.716 2.690 1.00 32.10 H new ATOM 0 HD23 LEU A 63 -13.577 22.958 1.603 1.00 32.10 H new ATOM 179 N TRP A 64 -18.139 21.273 -0.460 1.00 22.33 N ATOM 180 CA TRP A 64 -19.398 21.072 -1.156 1.00 12.31 C ATOM 181 C TRP A 64 -20.096 19.763 -0.748 1.00 62.11 C ATOM 182 O TRP A 64 -21.323 19.715 -0.661 1.00 73.32 O ATOM 183 CB TRP A 64 -19.227 21.204 -2.674 1.00 20.04 C ATOM 184 CG TRP A 64 -18.207 20.290 -3.267 1.00 33.10 C ATOM 185 CD1 TRP A 64 -16.876 20.533 -3.430 1.00 2.13 C ATOM 186 CD2 TRP A 64 -18.444 18.994 -3.788 1.00 2.44 C ATOM 187 NE1 TRP A 64 -16.276 19.458 -4.020 1.00 71.34 N ATOM 188 CE2 TRP A 64 -17.218 18.498 -4.252 1.00 71.12 C ATOM 189 CE3 TRP A 64 -19.581 18.207 -3.903 1.00 31.12 C ATOM 190 CZ2 TRP A 64 -17.096 17.245 -4.826 1.00 50.34 C ATOM 191 CZ3 TRP A 64 -19.466 16.957 -4.476 1.00 70.50 C ATOM 192 CH2 TRP A 64 -18.230 16.488 -4.932 1.00 24.31 C ATOM 0 H TRP A 64 -17.329 21.362 -1.073 1.00 22.33 H new ATOM 0 HA TRP A 64 -20.068 21.872 -0.842 1.00 12.31 H new ATOM 0 HB2 TRP A 64 -20.188 21.014 -3.152 1.00 20.04 H new ATOM 0 HB3 TRP A 64 -18.953 22.233 -2.907 1.00 20.04 H new ATOM 0 HD1 TRP A 64 -16.371 21.441 -3.136 1.00 2.13 H new ATOM 0 HE1 TRP A 64 -15.285 19.384 -4.250 1.00 71.34 H new ATOM 0 HE3 TRP A 64 -20.537 18.566 -3.551 1.00 31.12 H new ATOM 0 HZ2 TRP A 64 -16.142 16.879 -5.177 1.00 50.34 H new ATOM 0 HZ3 TRP A 64 -20.342 16.333 -4.574 1.00 70.50 H new ATOM 0 HH2 TRP A 64 -18.170 15.506 -5.378 1.00 24.31 H new ATOM 203 N LYS A 65 -19.308 18.733 -0.434 1.00 24.25 N ATOM 204 CA LYS A 65 -19.857 17.466 0.026 1.00 55.24 C ATOM 205 C LYS A 65 -20.408 17.625 1.409 1.00 74.23 C ATOM 206 O LYS A 65 -21.482 17.150 1.716 1.00 51.14 O ATOM 207 CB LYS A 65 -18.810 16.364 0.039 1.00 71.35 C ATOM 208 CG LYS A 65 -18.352 15.928 -1.321 1.00 61.33 C ATOM 209 CD LYS A 65 -17.553 14.661 -1.220 1.00 22.31 C ATOM 210 CE LYS A 65 -17.139 14.148 -2.588 1.00 44.43 C ATOM 211 NZ LYS A 65 -16.374 12.894 -2.507 1.00 24.15 N1+ ATOM 0 H LYS A 65 -18.290 18.756 -0.491 1.00 24.25 H new ATOM 0 HA LYS A 65 -20.646 17.181 -0.670 1.00 55.24 H new ATOM 0 HB2 LYS A 65 -17.946 16.708 0.607 1.00 71.35 H new ATOM 0 HB3 LYS A 65 -19.215 15.501 0.567 1.00 71.35 H new ATOM 0 HG2 LYS A 65 -19.214 15.772 -1.970 1.00 61.33 H new ATOM 0 HG3 LYS A 65 -17.747 16.712 -1.777 1.00 61.33 H new ATOM 0 HD2 LYS A 65 -16.665 14.838 -0.614 1.00 22.31 H new ATOM 0 HD3 LYS A 65 -18.141 13.899 -0.708 1.00 22.31 H new ATOM 0 HE2 LYS A 65 -18.028 13.990 -3.198 1.00 44.43 H new ATOM 0 HE3 LYS A 65 -16.538 14.906 -3.091 1.00 44.43 H new ATOM 0 HZ1 LYS A 65 -16.114 12.583 -3.465 1.00 24.15 H new ATOM 0 HZ2 LYS A 65 -15.511 13.049 -1.947 1.00 24.15 H new ATOM 0 HZ3 LYS A 65 -16.955 12.162 -2.051 1.00 24.15 H new ATOM 225 N GLN A 66 -19.691 18.384 2.205 1.00 63.31 N ATOM 226 CA GLN A 66 -20.032 18.617 3.611 1.00 3.14 C ATOM 227 C GLN A 66 -21.325 19.402 3.751 1.00 34.21 C ATOM 228 O GLN A 66 -22.055 19.247 4.735 1.00 34.31 O ATOM 229 CB GLN A 66 -18.917 19.372 4.317 1.00 11.14 C ATOM 230 CG GLN A 66 -17.597 18.636 4.392 1.00 71.35 C ATOM 231 CD GLN A 66 -16.534 19.471 5.058 1.00 31.34 C ATOM 232 OE1 GLN A 66 -16.826 20.308 5.924 1.00 73.40 O ATOM 233 NE2 GLN A 66 -15.312 19.270 4.676 1.00 41.44 N ATOM 0 H GLN A 66 -18.845 18.867 1.903 1.00 63.31 H new ATOM 0 HA GLN A 66 -20.164 17.638 4.073 1.00 3.14 H new ATOM 0 HB2 GLN A 66 -18.759 20.321 3.804 1.00 11.14 H new ATOM 0 HB3 GLN A 66 -19.243 19.608 5.330 1.00 11.14 H new ATOM 0 HG2 GLN A 66 -17.729 17.706 4.945 1.00 71.35 H new ATOM 0 HG3 GLN A 66 -17.272 18.366 3.387 1.00 71.35 H new ATOM 0 HE21 GLN A 66 -15.110 18.572 3.960 1.00 41.44 H new ATOM 0 HE22 GLN A 66 -14.553 19.810 5.091 1.00 41.44 H new ATOM 242 N GLN A 67 -21.601 20.252 2.771 1.00 12.34 N ATOM 243 CA GLN A 67 -22.817 21.059 2.778 1.00 2.25 C ATOM 244 C GLN A 67 -24.011 20.210 2.369 1.00 43.14 C ATOM 245 O GLN A 67 -25.157 20.521 2.694 1.00 4.32 O ATOM 246 CB GLN A 67 -22.717 22.248 1.812 1.00 21.30 C ATOM 247 CG GLN A 67 -21.480 23.122 1.959 1.00 22.35 C ATOM 248 CD GLN A 67 -21.213 23.592 3.375 1.00 42.32 C ATOM 249 OE1 GLN A 67 -22.133 23.748 4.187 1.00 33.05 O ATOM 250 NE2 GLN A 67 -19.970 23.877 3.661 1.00 35.32 N ATOM 0 H GLN A 67 -21.000 20.402 1.960 1.00 12.34 H new ATOM 0 HA GLN A 67 -22.944 21.437 3.792 1.00 2.25 H new ATOM 0 HB2 GLN A 67 -22.749 21.866 0.792 1.00 21.30 H new ATOM 0 HB3 GLN A 67 -23.599 22.875 1.945 1.00 21.30 H new ATOM 0 HG2 GLN A 67 -20.612 22.566 1.604 1.00 22.35 H new ATOM 0 HG3 GLN A 67 -21.587 23.994 1.313 1.00 22.35 H new ATOM 0 HE21 GLN A 67 -19.240 23.734 2.963 1.00 35.32 H new ATOM 0 HE22 GLN A 67 -19.730 24.243 4.582 1.00 35.32 H new ATOM 259 N ASN A 68 -23.741 19.140 1.650 1.00 11.53 N ATOM 260 CA ASN A 68 -24.800 18.263 1.154 1.00 25.12 C ATOM 261 C ASN A 68 -25.046 17.122 2.104 1.00 25.40 C ATOM 262 O ASN A 68 -25.950 16.317 1.919 1.00 63.14 O ATOM 263 CB ASN A 68 -24.507 17.760 -0.270 1.00 21.10 C ATOM 264 CG ASN A 68 -24.519 18.882 -1.299 1.00 53.24 C ATOM 265 OD1 ASN A 68 -25.220 19.884 -1.141 1.00 23.42 O ATOM 266 ND2 ASN A 68 -23.752 18.740 -2.349 1.00 41.30 N ATOM 0 H ASN A 68 -22.798 18.850 1.392 1.00 11.53 H new ATOM 0 HA ASN A 68 -25.715 18.853 1.099 1.00 25.12 H new ATOM 0 HB2 ASN A 68 -23.534 17.268 -0.285 1.00 21.10 H new ATOM 0 HB3 ASN A 68 -25.248 17.010 -0.546 1.00 21.10 H new ATOM 0 HD21 ASN A 68 -23.724 19.469 -3.062 1.00 41.30 H new ATOM 0 HD22 ASN A 68 -23.182 17.901 -2.455 1.00 41.30 H new ATOM 273 N LEU A 69 -24.254 17.088 3.122 1.00 73.22 N ATOM 274 CA LEU A 69 -24.348 16.118 4.172 1.00 74.10 C ATOM 275 C LEU A 69 -24.651 16.876 5.443 1.00 31.24 C ATOM 276 O LEU A 69 -24.721 18.114 5.417 1.00 12.03 O ATOM 277 CB LEU A 69 -23.025 15.352 4.308 1.00 55.33 C ATOM 278 CG LEU A 69 -22.585 14.539 3.082 1.00 34.24 C ATOM 279 CD1 LEU A 69 -21.223 13.923 3.320 1.00 34.25 C ATOM 280 CD2 LEU A 69 -23.604 13.458 2.753 1.00 74.52 C ATOM 0 H LEU A 69 -23.495 17.756 3.255 1.00 73.22 H new ATOM 0 HA LEU A 69 -25.129 15.388 3.960 1.00 74.10 H new ATOM 0 HB2 LEU A 69 -22.238 16.067 4.546 1.00 55.33 H new ATOM 0 HB3 LEU A 69 -23.107 14.674 5.158 1.00 55.33 H new ATOM 0 HG LEU A 69 -22.520 15.216 2.230 1.00 34.24 H new ATOM 0 HD11 LEU A 69 -20.925 13.350 2.442 1.00 34.25 H new ATOM 0 HD12 LEU A 69 -20.494 14.712 3.503 1.00 34.25 H new ATOM 0 HD13 LEU A 69 -21.269 13.263 4.186 1.00 34.25 H new ATOM 0 HD21 LEU A 69 -23.270 12.896 1.881 1.00 74.52 H new ATOM 0 HD22 LEU A 69 -23.705 12.783 3.603 1.00 74.52 H new ATOM 0 HD23 LEU A 69 -24.568 13.920 2.539 1.00 74.52 H new