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= -0.0378 X(o=-0.038,f=0.018!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.566 K(o=0.57,f=-0.38) USER MOD Single : A 67 GLN : amide:sc= -3.93! K(o=-3.9!,f=-0.24) USER MOD Single : A 68 ASN : amide:sc= 1.1 K(o=1.1,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -16.005 13.302 6.534 1.00 24.43 N ATOM 84 CA PHE A 58 -16.555 14.621 6.548 1.00 21.32 C ATOM 85 C PHE A 58 -15.453 15.639 6.342 1.00 44.33 C ATOM 86 O PHE A 58 -15.416 16.314 5.320 1.00 3.15 O ATOM 87 CB PHE A 58 -17.323 14.875 7.841 1.00 42.52 C ATOM 88 CG PHE A 58 -18.212 16.060 7.760 1.00 4.21 C ATOM 89 CD1 PHE A 58 -19.384 15.980 7.044 1.00 64.32 C ATOM 90 CD2 PHE A 58 -17.883 17.243 8.380 1.00 24.24 C ATOM 91 CE1 PHE A 58 -20.223 17.058 6.943 1.00 15.32 C ATOM 92 CE2 PHE A 58 -18.717 18.336 8.287 1.00 24.01 C ATOM 93 CZ PHE A 58 -19.893 18.245 7.566 1.00 13.41 C ATOM 0 HA PHE A 58 -17.266 14.719 5.728 1.00 21.32 H new ATOM 0 HB2 PHE A 58 -17.919 13.995 8.082 1.00 42.52 H new ATOM 0 HB3 PHE A 58 -16.614 15.014 8.658 1.00 42.52 H new ATOM 0 HD1 PHE A 58 -19.646 15.054 6.554 1.00 64.32 H new ATOM 0 HD2 PHE A 58 -16.965 17.316 8.944 1.00 24.24 H new ATOM 0 HE1 PHE A 58 -21.140 16.980 6.378 1.00 15.32 H new ATOM 0 HE2 PHE A 58 -18.452 19.262 8.776 1.00 24.01 H new ATOM 0 HZ PHE A 58 -20.550 19.098 7.490 1.00 13.41 H new ATOM 103 N ALA A 59 -14.513 15.691 7.273 1.00 22.33 N ATOM 104 CA ALA A 59 -13.387 16.625 7.192 1.00 23.31 C ATOM 105 C ALA A 59 -12.401 16.204 6.099 1.00 75.33 C ATOM 106 O ALA A 59 -11.478 16.935 5.747 1.00 72.01 O ATOM 107 CB ALA A 59 -12.681 16.727 8.536 1.00 33.21 C ATOM 0 H ALA A 59 -14.503 15.095 8.101 1.00 22.33 H new ATOM 0 HA ALA A 59 -13.781 17.607 6.931 1.00 23.31 H new ATOM 0 HB1 ALA A 59 -11.847 17.425 8.457 1.00 33.21 H new ATOM 0 HB2 ALA A 59 -13.383 17.084 9.290 1.00 33.21 H new ATOM 0 HB3 ALA A 59 -12.306 15.745 8.825 1.00 33.21 H new ATOM 113 N ASN A 60 -12.580 15.009 5.598 1.00 64.11 N ATOM 114 CA ASN A 60 -11.766 14.493 4.502 1.00 52.25 C ATOM 115 C ASN A 60 -12.346 14.983 3.167 1.00 20.55 C ATOM 116 O ASN A 60 -11.630 15.172 2.180 1.00 23.22 O ATOM 117 CB ASN A 60 -11.792 12.958 4.544 1.00 3.00 C ATOM 118 CG ASN A 60 -10.810 12.261 3.667 1.00 3.33 C ATOM 119 OD1 ASN A 60 -10.434 12.695 2.592 1.00 24.40 O ATOM 120 ND2 ASN A 60 -10.362 11.186 4.174 1.00 4.33 N ATOM 0 H ASN A 60 -13.291 14.358 5.931 1.00 64.11 H new ATOM 0 HA ASN A 60 -10.739 14.845 4.600 1.00 52.25 H new ATOM 0 HB2 ASN A 60 -11.620 12.640 5.572 1.00 3.00 H new ATOM 0 HB3 ASN A 60 -12.793 12.624 4.271 1.00 3.00 H new ATOM 0 HD21 ASN A 60 -9.655 10.644 3.678 1.00 4.33 H new ATOM 0 HD22 ASN A 60 -10.709 10.865 5.078 1.00 4.33 H new ATOM 127 N LEU A 61 -13.625 15.242 3.173 1.00 11.00 N ATOM 128 CA LEU A 61 -14.361 15.607 1.982 1.00 64.22 C ATOM 129 C LEU A 61 -14.217 17.084 1.704 1.00 62.55 C ATOM 130 O LEU A 61 -13.870 17.866 2.606 1.00 12.12 O ATOM 131 CB LEU A 61 -15.845 15.307 2.181 1.00 15.44 C ATOM 132 CG LEU A 61 -16.229 13.897 2.599 1.00 23.11 C ATOM 133 CD1 LEU A 61 -17.731 13.821 2.776 1.00 61.01 C ATOM 134 CD2 LEU A 61 -15.754 12.872 1.576 1.00 24.33 C ATOM 0 H LEU A 61 -14.199 15.206 4.016 1.00 11.00 H new ATOM 0 HA LEU A 61 -13.962 15.032 1.147 1.00 64.22 H new ATOM 0 HB2 LEU A 61 -16.229 15.996 2.933 1.00 15.44 H new ATOM 0 HB3 LEU A 61 -16.361 15.533 1.248 1.00 15.44 H new ATOM 0 HG LEU A 61 -15.741 13.663 3.545 1.00 23.11 H new ATOM 0 HD11 LEU A 61 -18.011 12.811 3.076 1.00 61.01 H new ATOM 0 HD12 LEU A 61 -18.043 14.528 3.545 1.00 61.01 H new ATOM 0 HD13 LEU A 61 -18.221 14.069 1.835 1.00 61.01 H new ATOM 0 HD21 LEU A 61 -16.043 11.873 1.901 1.00 24.33 H new ATOM 0 HD22 LEU A 61 -16.210 13.085 0.609 1.00 24.33 H new ATOM 0 HD23 LEU A 61 -14.669 12.925 1.485 1.00 24.33 H new ATOM 146 N PRO A 62 -14.471 17.497 0.454 1.00 35.12 N ATOM 147 CA PRO A 62 -14.492 18.891 0.094 1.00 72.11 C ATOM 148 C PRO A 62 -15.692 19.564 0.744 1.00 33.51 C ATOM 149 O PRO A 62 -16.625 18.882 1.212 1.00 51.14 O ATOM 150 CB PRO A 62 -14.650 18.878 -1.430 1.00 70.03 C ATOM 151 CG PRO A 62 -15.248 17.567 -1.735 1.00 22.14 C ATOM 152 CD PRO A 62 -14.747 16.629 -0.694 1.00 22.05 C ATOM 0 HA PRO A 62 -13.603 19.433 0.416 1.00 72.11 H new ATOM 0 HB2 PRO A 62 -15.290 19.693 -1.768 1.00 70.03 H new ATOM 0 HB3 PRO A 62 -13.688 19.000 -1.928 1.00 70.03 H new ATOM 0 HG2 PRO A 62 -16.336 17.622 -1.718 1.00 22.14 H new ATOM 0 HG3 PRO A 62 -14.962 17.231 -2.732 1.00 22.14 H new ATOM 0 HD2 PRO A 62 -15.488 15.868 -0.451 1.00 22.05 H new ATOM 0 HD3 PRO A 62 -13.850 16.106 -1.025 1.00 22.05 H new ATOM 160 N LEU A 63 -15.696 20.867 0.729 1.00 73.13 N ATOM 161 CA LEU A 63 -16.737 21.650 1.375 1.00 31.33 C ATOM 162 C LEU A 63 -18.108 21.340 0.858 1.00 23.12 C ATOM 163 O LEU A 63 -19.014 21.130 1.629 1.00 0.41 O ATOM 164 CB LEU A 63 -16.461 23.154 1.314 1.00 11.24 C ATOM 165 CG LEU A 63 -15.678 23.744 2.489 1.00 41.33 C ATOM 166 CD1 LEU A 63 -16.447 23.520 3.781 1.00 5.03 C ATOM 167 CD2 LEU A 63 -14.281 23.154 2.583 1.00 23.05 C ATOM 0 H LEU A 63 -14.979 21.428 0.269 1.00 73.13 H new ATOM 0 HA LEU A 63 -16.713 21.350 2.423 1.00 31.33 H new ATOM 0 HB2 LEU A 63 -15.912 23.365 0.396 1.00 11.24 H new ATOM 0 HB3 LEU A 63 -17.416 23.675 1.242 1.00 11.24 H new ATOM 0 HG LEU A 63 -15.564 24.815 2.322 1.00 41.33 H new ATOM 0 HD11 LEU A 63 -15.887 23.941 4.616 1.00 5.03 H new ATOM 0 HD12 LEU A 63 -17.420 24.007 3.714 1.00 5.03 H new ATOM 0 HD13 LEU A 63 -16.587 22.451 3.941 1.00 5.03 H new ATOM 0 HD21 LEU A 63 -13.755 23.597 3.429 1.00 23.05 H new ATOM 0 HD22 LEU A 63 -14.350 22.075 2.723 1.00 23.05 H new ATOM 0 HD23 LEU A 63 -13.734 23.366 1.664 1.00 23.05 H new ATOM 179 N TRP A 64 -18.247 21.236 -0.432 1.00 41.31 N ATOM 180 CA TRP A 64 -19.550 20.984 -1.021 1.00 24.12 C ATOM 181 C TRP A 64 -20.123 19.615 -0.608 1.00 53.43 C ATOM 182 O TRP A 64 -21.326 19.442 -0.561 1.00 63.14 O ATOM 183 CB TRP A 64 -19.519 21.161 -2.536 1.00 72.04 C ATOM 184 CG TRP A 64 -18.528 20.284 -3.227 1.00 64.11 C ATOM 185 CD1 TRP A 64 -17.228 20.574 -3.510 1.00 52.45 C ATOM 186 CD2 TRP A 64 -18.761 18.968 -3.721 1.00 64.05 C ATOM 187 NE1 TRP A 64 -16.652 19.530 -4.154 1.00 14.54 N ATOM 188 CE2 TRP A 64 -17.566 18.527 -4.298 1.00 74.15 C ATOM 189 CE3 TRP A 64 -19.869 18.127 -3.729 1.00 62.23 C ATOM 190 CZ2 TRP A 64 -17.437 17.278 -4.879 1.00 53.33 C ATOM 191 CZ3 TRP A 64 -19.750 16.881 -4.308 1.00 11.51 C ATOM 192 CH2 TRP A 64 -18.538 16.464 -4.877 1.00 52.10 C ATOM 0 H TRP A 64 -17.483 21.320 -1.103 1.00 41.31 H new ATOM 0 HA TRP A 64 -20.233 21.734 -0.621 1.00 24.12 H new ATOM 0 HB2 TRP A 64 -20.512 20.956 -2.936 1.00 72.04 H new ATOM 0 HB3 TRP A 64 -19.291 22.202 -2.766 1.00 72.04 H new ATOM 0 HD1 TRP A 64 -16.730 21.499 -3.259 1.00 52.45 H new ATOM 0 HE1 TRP A 64 -15.686 19.499 -4.480 1.00 14.54 H new ATOM 0 HE3 TRP A 64 -20.804 18.444 -3.291 1.00 62.23 H new ATOM 0 HZ2 TRP A 64 -16.504 16.957 -5.317 1.00 53.33 H new ATOM 0 HZ3 TRP A 64 -20.602 16.217 -4.323 1.00 11.51 H new ATOM 0 HH2 TRP A 64 -18.472 15.482 -5.322 1.00 52.10 H new ATOM 203 N LYS A 65 -19.260 18.658 -0.284 1.00 31.44 N ATOM 204 CA LYS A 65 -19.733 17.378 0.214 1.00 71.43 C ATOM 205 C LYS A 65 -20.207 17.519 1.633 1.00 44.01 C ATOM 206 O LYS A 65 -21.163 16.888 2.038 1.00 15.30 O ATOM 207 CB LYS A 65 -18.691 16.288 0.119 1.00 14.43 C ATOM 208 CG LYS A 65 -18.488 15.755 -1.274 1.00 0.43 C ATOM 209 CD LYS A 65 -17.680 14.494 -1.222 1.00 53.21 C ATOM 210 CE LYS A 65 -17.558 13.836 -2.583 1.00 43.34 C ATOM 211 NZ LYS A 65 -16.762 12.595 -2.526 1.00 23.45 N1+ ATOM 0 H LYS A 65 -18.246 18.744 -0.356 1.00 31.44 H new ATOM 0 HA LYS A 65 -20.563 17.077 -0.425 1.00 71.43 H new ATOM 0 HB2 LYS A 65 -17.742 16.673 0.491 1.00 14.43 H new ATOM 0 HB3 LYS A 65 -18.980 15.465 0.773 1.00 14.43 H new ATOM 0 HG2 LYS A 65 -19.453 15.561 -1.743 1.00 0.43 H new ATOM 0 HG3 LYS A 65 -17.979 16.499 -1.887 1.00 0.43 H new ATOM 0 HD2 LYS A 65 -16.685 14.718 -0.838 1.00 53.21 H new ATOM 0 HD3 LYS A 65 -18.142 13.797 -0.523 1.00 53.21 H new ATOM 0 HE2 LYS A 65 -18.553 13.612 -2.968 1.00 43.34 H new ATOM 0 HE3 LYS A 65 -17.095 14.532 -3.282 1.00 43.34 H new ATOM 0 HZ1 LYS A 65 -16.703 12.177 -3.476 1.00 23.45 H new ATOM 0 HZ2 LYS A 65 -15.805 12.812 -2.183 1.00 23.45 H new ATOM 0 HZ3 LYS A 65 -17.217 11.920 -1.878 1.00 23.45 H new ATOM 225 N GLN A 66 -19.558 18.402 2.355 1.00 63.13 N ATOM 226 CA GLN A 66 -19.913 18.710 3.737 1.00 73.31 C ATOM 227 C GLN A 66 -21.222 19.482 3.754 1.00 13.35 C ATOM 228 O GLN A 66 -22.057 19.306 4.632 1.00 5.30 O ATOM 229 CB GLN A 66 -18.808 19.532 4.403 1.00 0.20 C ATOM 230 CG GLN A 66 -17.490 18.795 4.536 1.00 24.31 C ATOM 231 CD GLN A 66 -16.385 19.664 5.100 1.00 53.15 C ATOM 232 OE1 GLN A 66 -16.635 20.587 5.890 1.00 33.33 O ATOM 233 NE2 GLN A 66 -15.164 19.393 4.702 1.00 20.35 N ATOM 0 H GLN A 66 -18.762 18.935 2.005 1.00 63.13 H new ATOM 0 HA GLN A 66 -20.029 17.780 4.294 1.00 73.31 H new ATOM 0 HB2 GLN A 66 -18.647 20.442 3.825 1.00 0.20 H new ATOM 0 HB3 GLN A 66 -19.143 19.838 5.394 1.00 0.20 H new ATOM 0 HG2 GLN A 66 -17.628 17.927 5.181 1.00 24.31 H new ATOM 0 HG3 GLN A 66 -17.188 18.421 3.558 1.00 24.31 H new ATOM 0 HE21 GLN A 66 -14.998 18.625 4.051 1.00 20.35 H new ATOM 0 HE22 GLN A 66 -14.381 19.950 5.044 1.00 20.35 H new ATOM 242 N GLN A 67 -21.385 20.324 2.760 1.00 11.35 N ATOM 243 CA GLN A 67 -22.598 21.084 2.557 1.00 64.14 C ATOM 244 C GLN A 67 -23.745 20.186 2.076 1.00 61.24 C ATOM 245 O GLN A 67 -24.912 20.495 2.281 1.00 25.21 O ATOM 246 CB GLN A 67 -22.359 22.252 1.585 1.00 21.52 C ATOM 247 CG GLN A 67 -21.909 23.561 2.250 1.00 20.04 C ATOM 248 CD GLN A 67 -20.603 23.507 3.004 1.00 30.21 C ATOM 249 OE1 GLN A 67 -20.557 23.176 4.185 1.00 33.43 O ATOM 250 NE2 GLN A 67 -19.549 23.881 2.353 1.00 33.32 N ATOM 0 H GLN A 67 -20.667 20.504 2.058 1.00 11.35 H new ATOM 0 HA GLN A 67 -22.893 21.504 3.519 1.00 64.14 H new ATOM 0 HB2 GLN A 67 -21.605 21.952 0.858 1.00 21.52 H new ATOM 0 HB3 GLN A 67 -23.279 22.440 1.031 1.00 21.52 H new ATOM 0 HG2 GLN A 67 -21.829 24.328 1.479 1.00 20.04 H new ATOM 0 HG3 GLN A 67 -22.690 23.882 2.939 1.00 20.04 H new ATOM 0 HE21 GLN A 67 -19.624 24.149 1.372 1.00 33.32 H new ATOM 0 HE22 GLN A 67 -18.643 23.907 2.821 1.00 33.32 H new ATOM 259 N ASN A 68 -23.399 19.059 1.474 1.00 5.43 N ATOM 260 CA ASN A 68 -24.400 18.088 0.997 1.00 22.34 C ATOM 261 C ASN A 68 -24.707 17.066 2.054 1.00 35.24 C ATOM 262 O ASN A 68 -25.563 16.209 1.887 1.00 30.54 O ATOM 263 CB ASN A 68 -23.990 17.398 -0.318 1.00 32.53 C ATOM 264 CG ASN A 68 -24.422 18.165 -1.557 1.00 64.41 C ATOM 265 OD1 ASN A 68 -25.510 17.936 -2.087 1.00 4.21 O ATOM 266 ND2 ASN A 68 -23.598 19.056 -2.033 1.00 43.25 N ATOM 0 H ASN A 68 -22.433 18.784 1.299 1.00 5.43 H new ATOM 0 HA ASN A 68 -25.303 18.660 0.785 1.00 22.34 H new ATOM 0 HB2 ASN A 68 -22.907 17.275 -0.334 1.00 32.53 H new ATOM 0 HB3 ASN A 68 -24.425 16.399 -0.347 1.00 32.53 H new ATOM 0 HD21 ASN A 68 -23.847 19.587 -2.868 1.00 43.25 H new ATOM 0 HD22 ASN A 68 -22.704 19.222 -1.571 1.00 43.25 H new ATOM 273 N LEU A 69 -24.020 17.172 3.136 1.00 45.23 N ATOM 274 CA LEU A 69 -24.206 16.312 4.263 1.00 3.41 C ATOM 275 C LEU A 69 -24.580 17.162 5.439 1.00 1.24 C ATOM 276 O LEU A 69 -24.824 18.363 5.280 1.00 73.24 O ATOM 277 CB LEU A 69 -22.934 15.510 4.566 1.00 41.23 C ATOM 278 CG LEU A 69 -22.516 14.476 3.523 1.00 15.14 C ATOM 279 CD1 LEU A 69 -21.239 13.787 3.955 1.00 21.34 C ATOM 280 CD2 LEU A 69 -23.620 13.454 3.298 1.00 14.02 C ATOM 0 H LEU A 69 -23.293 17.875 3.271 1.00 45.23 H new ATOM 0 HA LEU A 69 -24.996 15.593 4.047 1.00 3.41 H new ATOM 0 HB2 LEU A 69 -22.111 16.213 4.699 1.00 41.23 H new ATOM 0 HB3 LEU A 69 -23.072 14.998 5.518 1.00 41.23 H new ATOM 0 HG LEU A 69 -22.337 14.993 2.580 1.00 15.14 H new ATOM 0 HD11 LEU A 69 -20.950 13.052 3.204 1.00 21.34 H new ATOM 0 HD12 LEU A 69 -20.445 14.526 4.063 1.00 21.34 H new ATOM 0 HD13 LEU A 69 -21.401 13.286 4.910 1.00 21.34 H new ATOM 0 HD21 LEU A 69 -23.298 12.729 2.551 1.00 14.02 H new ATOM 0 HD22 LEU A 69 -23.836 12.939 4.234 1.00 14.02 H new ATOM 0 HD23 LEU A 69 -24.519 13.961 2.947 1.00 14.02 H new