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= -0.0105 X(o=-0.01,f=-0.36) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.1 K(o=1.1,f=-1.2) USER MOD Single : A 67 GLN : amide:sc=0.000151 X(o=0.00015,f=-0.18) USER MOD Single : A 68 ASN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.487 13.343 8.032 1.00 13.50 N ATOM 84 CA PHE A 58 -16.101 14.501 7.441 1.00 1.23 C ATOM 85 C PHE A 58 -15.015 15.395 6.824 1.00 73.03 C ATOM 86 O PHE A 58 -15.190 15.968 5.745 1.00 63.12 O ATOM 87 CB PHE A 58 -16.870 15.213 8.555 1.00 4.34 C ATOM 88 CG PHE A 58 -17.734 16.355 8.151 1.00 70.14 C ATOM 89 CD1 PHE A 58 -18.897 16.141 7.431 1.00 15.22 C ATOM 90 CD2 PHE A 58 -17.407 17.639 8.528 1.00 71.42 C ATOM 91 CE1 PHE A 58 -19.718 17.196 7.093 1.00 14.34 C ATOM 92 CE2 PHE A 58 -18.225 18.702 8.202 1.00 71.53 C ATOM 93 CZ PHE A 58 -19.383 18.481 7.483 1.00 52.44 C ATOM 0 HA PHE A 58 -16.789 14.237 6.637 1.00 1.23 H new ATOM 0 HB2 PHE A 58 -17.495 14.477 9.060 1.00 4.34 H new ATOM 0 HB3 PHE A 58 -16.149 15.575 9.287 1.00 4.34 H new ATOM 0 HD1 PHE A 58 -19.164 15.138 7.131 1.00 15.22 H new ATOM 0 HD2 PHE A 58 -16.499 17.816 9.086 1.00 71.42 H new ATOM 0 HE1 PHE A 58 -20.620 17.020 6.526 1.00 14.34 H new ATOM 0 HE2 PHE A 58 -17.960 19.703 8.508 1.00 71.53 H new ATOM 0 HZ PHE A 58 -20.026 19.309 7.225 1.00 52.44 H new ATOM 103 N ALA A 59 -13.861 15.419 7.480 1.00 12.42 N ATOM 104 CA ALA A 59 -12.718 16.239 7.070 1.00 23.24 C ATOM 105 C ALA A 59 -12.019 15.701 5.812 1.00 30.15 C ATOM 106 O ALA A 59 -11.088 16.325 5.290 1.00 50.34 O ATOM 107 CB ALA A 59 -11.717 16.344 8.211 1.00 44.10 C ATOM 0 H ALA A 59 -13.687 14.866 8.319 1.00 12.42 H new ATOM 0 HA ALA A 59 -13.109 17.226 6.822 1.00 23.24 H new ATOM 0 HB1 ALA A 59 -10.871 16.955 7.897 1.00 44.10 H new ATOM 0 HB2 ALA A 59 -12.197 16.804 9.075 1.00 44.10 H new ATOM 0 HB3 ALA A 59 -11.365 15.348 8.479 1.00 44.10 H new ATOM 113 N ASN A 60 -12.451 14.556 5.322 1.00 45.05 N ATOM 114 CA ASN A 60 -11.834 13.958 4.121 1.00 5.04 C ATOM 115 C ASN A 60 -12.497 14.476 2.878 1.00 35.52 C ATOM 116 O ASN A 60 -12.010 14.291 1.760 1.00 45.12 O ATOM 117 CB ASN A 60 -11.933 12.422 4.113 1.00 23.21 C ATOM 118 CG ASN A 60 -11.201 11.740 5.189 1.00 75.31 C ATOM 119 OD1 ASN A 60 -10.163 12.179 5.671 1.00 24.20 O ATOM 120 ND2 ASN A 60 -11.755 10.669 5.577 1.00 2.23 N ATOM 0 H ASN A 60 -13.218 14.014 5.721 1.00 45.05 H new ATOM 0 HA ASN A 60 -10.781 14.240 4.144 1.00 5.04 H new ATOM 0 HB2 ASN A 60 -12.984 12.142 4.177 1.00 23.21 H new ATOM 0 HB3 ASN A 60 -11.563 12.056 3.155 1.00 23.21 H new ATOM 0 HD21 ASN A 60 -11.337 10.122 6.330 1.00 2.23 H new ATOM 0 HD22 ASN A 60 -12.619 10.354 5.137 1.00 2.23 H new ATOM 127 N LEU A 61 -13.596 15.128 3.066 1.00 24.43 N ATOM 128 CA LEU A 61 -14.396 15.578 1.979 1.00 3.25 C ATOM 129 C LEU A 61 -14.247 17.071 1.807 1.00 75.23 C ATOM 130 O LEU A 61 -13.930 17.782 2.763 1.00 31.31 O ATOM 131 CB LEU A 61 -15.843 15.243 2.284 1.00 10.33 C ATOM 132 CG LEU A 61 -16.107 13.798 2.696 1.00 60.43 C ATOM 133 CD1 LEU A 61 -17.528 13.637 3.149 1.00 61.35 C ATOM 134 CD2 LEU A 61 -15.797 12.844 1.555 1.00 24.21 C ATOM 0 H LEU A 61 -13.966 15.365 3.987 1.00 24.43 H new ATOM 0 HA LEU A 61 -14.079 15.090 1.058 1.00 3.25 H new ATOM 0 HB2 LEU A 61 -16.190 15.900 3.082 1.00 10.33 H new ATOM 0 HB3 LEU A 61 -16.444 15.467 1.403 1.00 10.33 H new ATOM 0 HG LEU A 61 -15.447 13.553 3.528 1.00 60.43 H new ATOM 0 HD11 LEU A 61 -17.702 12.601 3.440 1.00 61.35 H new ATOM 0 HD12 LEU A 61 -17.714 14.290 4.002 1.00 61.35 H new ATOM 0 HD13 LEU A 61 -18.202 13.903 2.335 1.00 61.35 H new ATOM 0 HD21 LEU A 61 -15.993 11.820 1.873 1.00 24.21 H new ATOM 0 HD22 LEU A 61 -16.427 13.085 0.698 1.00 24.21 H new ATOM 0 HD23 LEU A 61 -14.749 12.942 1.274 1.00 24.21 H new ATOM 146 N PRO A 62 -14.439 17.558 0.581 1.00 13.10 N ATOM 147 CA PRO A 62 -14.435 18.973 0.289 1.00 65.11 C ATOM 148 C PRO A 62 -15.683 19.637 0.868 1.00 33.32 C ATOM 149 O PRO A 62 -16.684 18.956 1.164 1.00 63.14 O ATOM 150 CB PRO A 62 -14.451 19.025 -1.241 1.00 25.42 C ATOM 151 CG PRO A 62 -15.014 17.728 -1.666 1.00 44.51 C ATOM 152 CD PRO A 62 -14.662 16.747 -0.607 1.00 41.44 C ATOM 0 HA PRO A 62 -13.582 19.498 0.719 1.00 65.11 H new ATOM 0 HB2 PRO A 62 -15.059 19.855 -1.601 1.00 25.42 H new ATOM 0 HB3 PRO A 62 -13.447 19.169 -1.641 1.00 25.42 H new ATOM 0 HG2 PRO A 62 -16.095 17.796 -1.788 1.00 44.51 H new ATOM 0 HG3 PRO A 62 -14.603 17.424 -2.629 1.00 44.51 H new ATOM 0 HD2 PRO A 62 -15.465 16.026 -0.451 1.00 41.44 H new ATOM 0 HD3 PRO A 62 -13.771 16.179 -0.873 1.00 41.44 H new ATOM 160 N LEU A 63 -15.642 20.940 0.969 1.00 74.40 N ATOM 161 CA LEU A 63 -16.693 21.738 1.608 1.00 13.50 C ATOM 162 C LEU A 63 -18.050 21.553 0.993 1.00 23.33 C ATOM 163 O LEU A 63 -19.032 21.492 1.702 1.00 13.25 O ATOM 164 CB LEU A 63 -16.334 23.231 1.671 1.00 74.02 C ATOM 165 CG LEU A 63 -15.554 23.704 2.904 1.00 2.21 C ATOM 166 CD1 LEU A 63 -16.397 23.526 4.148 1.00 43.11 C ATOM 167 CD2 LEU A 63 -14.250 22.955 3.056 1.00 50.40 C ATOM 0 H LEU A 63 -14.870 21.500 0.608 1.00 74.40 H new ATOM 0 HA LEU A 63 -16.752 21.353 2.626 1.00 13.50 H new ATOM 0 HB2 LEU A 63 -15.750 23.477 0.784 1.00 74.02 H new ATOM 0 HB3 LEU A 63 -17.259 23.805 1.613 1.00 74.02 H new ATOM 0 HG LEU A 63 -15.321 24.760 2.768 1.00 2.21 H new ATOM 0 HD11 LEU A 63 -15.836 23.864 5.019 1.00 43.11 H new ATOM 0 HD12 LEU A 63 -17.311 24.112 4.055 1.00 43.11 H new ATOM 0 HD13 LEU A 63 -16.652 22.473 4.267 1.00 43.11 H new ATOM 0 HD21 LEU A 63 -13.724 23.316 3.940 1.00 50.40 H new ATOM 0 HD22 LEU A 63 -14.453 21.890 3.165 1.00 50.40 H new ATOM 0 HD23 LEU A 63 -13.631 23.118 2.173 1.00 50.40 H new ATOM 179 N TRP A 64 -18.102 21.428 -0.306 1.00 63.22 N ATOM 180 CA TRP A 64 -19.367 21.263 -0.997 1.00 12.44 C ATOM 181 C TRP A 64 -20.033 19.908 -0.664 1.00 32.31 C ATOM 182 O TRP A 64 -21.253 19.805 -0.597 1.00 54.32 O ATOM 183 CB TRP A 64 -19.208 21.504 -2.505 1.00 42.20 C ATOM 184 CG TRP A 64 -18.195 20.630 -3.153 1.00 33.22 C ATOM 185 CD1 TRP A 64 -16.861 20.870 -3.296 1.00 33.34 C ATOM 186 CD2 TRP A 64 -18.440 19.371 -3.746 1.00 61.30 C ATOM 187 NE1 TRP A 64 -16.269 19.823 -3.943 1.00 52.12 N ATOM 188 CE2 TRP A 64 -17.221 18.887 -4.228 1.00 3.14 C ATOM 189 CE3 TRP A 64 -19.584 18.609 -3.908 1.00 4.03 C ATOM 190 CZ2 TRP A 64 -17.110 17.669 -4.864 1.00 53.44 C ATOM 191 CZ3 TRP A 64 -19.483 17.399 -4.541 1.00 74.24 C ATOM 192 CH2 TRP A 64 -18.252 16.932 -5.017 1.00 11.14 C ATOM 0 H TRP A 64 -17.284 21.436 -0.915 1.00 63.22 H new ATOM 0 HA TRP A 64 -20.054 22.026 -0.631 1.00 12.44 H new ATOM 0 HB2 TRP A 64 -20.171 21.349 -2.991 1.00 42.20 H new ATOM 0 HB3 TRP A 64 -18.932 22.546 -2.669 1.00 42.20 H new ATOM 0 HD1 TRP A 64 -16.349 21.755 -2.950 1.00 33.34 H new ATOM 0 HE1 TRP A 64 -15.278 19.752 -4.175 1.00 52.12 H new ATOM 0 HE3 TRP A 64 -20.537 18.962 -3.543 1.00 4.03 H new ATOM 0 HZ2 TRP A 64 -16.158 17.311 -5.227 1.00 53.44 H new ATOM 0 HZ3 TRP A 64 -20.368 16.795 -4.675 1.00 74.24 H new ATOM 0 HH2 TRP A 64 -18.203 15.974 -5.513 1.00 11.14 H new ATOM 203 N LYS A 65 -19.223 18.886 -0.395 1.00 51.32 N ATOM 204 CA LYS A 65 -19.754 17.583 0.004 1.00 1.04 C ATOM 205 C LYS A 65 -20.272 17.674 1.406 1.00 62.43 C ATOM 206 O LYS A 65 -21.284 17.073 1.762 1.00 61.33 O ATOM 207 CB LYS A 65 -18.706 16.495 -0.063 1.00 34.21 C ATOM 208 CG LYS A 65 -18.264 16.160 -1.451 1.00 43.42 C ATOM 209 CD LYS A 65 -17.496 14.872 -1.454 1.00 72.40 C ATOM 210 CE LYS A 65 -17.062 14.491 -2.850 1.00 0.04 C ATOM 211 NZ LYS A 65 -16.381 13.192 -2.890 1.00 53.21 N1+ ATOM 0 H LYS A 65 -18.205 18.933 -0.445 1.00 51.32 H new ATOM 0 HA LYS A 65 -20.552 17.322 -0.691 1.00 1.04 H new ATOM 0 HB2 LYS A 65 -17.838 16.805 0.519 1.00 34.21 H new ATOM 0 HB3 LYS A 65 -19.101 15.595 0.409 1.00 34.21 H new ATOM 0 HG2 LYS A 65 -19.131 16.076 -2.106 1.00 43.42 H new ATOM 0 HG3 LYS A 65 -17.642 16.963 -1.846 1.00 43.42 H new ATOM 0 HD2 LYS A 65 -16.620 14.968 -0.813 1.00 72.40 H new ATOM 0 HD3 LYS A 65 -18.113 14.078 -1.034 1.00 72.40 H new ATOM 0 HE2 LYS A 65 -17.934 14.461 -3.503 1.00 0.04 H new ATOM 0 HE3 LYS A 65 -16.396 15.259 -3.243 1.00 0.04 H new ATOM 0 HZ1 LYS A 65 -16.103 12.976 -3.869 1.00 53.21 H new ATOM 0 HZ2 LYS A 65 -15.533 13.226 -2.289 1.00 53.21 H new ATOM 0 HZ3 LYS A 65 -17.023 12.452 -2.541 1.00 53.21 H new ATOM 225 N GLN A 66 -19.611 18.505 2.172 1.00 72.42 N ATOM 226 CA GLN A 66 -19.951 18.744 3.565 1.00 34.40 C ATOM 227 C GLN A 66 -21.272 19.505 3.688 1.00 60.11 C ATOM 228 O GLN A 66 -21.834 19.623 4.771 1.00 42.10 O ATOM 229 CB GLN A 66 -18.836 19.525 4.246 1.00 11.12 C ATOM 230 CG GLN A 66 -17.514 18.782 4.334 1.00 70.04 C ATOM 231 CD GLN A 66 -16.430 19.628 4.954 1.00 62.41 C ATOM 232 OE1 GLN A 66 -16.699 20.498 5.775 1.00 41.23 O ATOM 233 NE2 GLN A 66 -15.208 19.387 4.582 1.00 71.11 N ATOM 0 H GLN A 66 -18.809 19.045 1.847 1.00 72.42 H new ATOM 0 HA GLN A 66 -20.068 17.778 4.056 1.00 34.40 H new ATOM 0 HB2 GLN A 66 -18.679 20.458 3.705 1.00 11.12 H new ATOM 0 HB3 GLN A 66 -19.157 19.791 5.253 1.00 11.12 H new ATOM 0 HG2 GLN A 66 -17.647 17.874 4.923 1.00 70.04 H new ATOM 0 HG3 GLN A 66 -17.205 18.472 3.336 1.00 70.04 H new ATOM 0 HE21 GLN A 66 -15.018 18.656 3.897 1.00 71.11 H new ATOM 0 HE22 GLN A 66 -14.439 19.929 4.976 1.00 71.11 H new ATOM 242 N GLN A 67 -21.745 20.040 2.572 1.00 33.53 N ATOM 243 CA GLN A 67 -23.005 20.760 2.550 1.00 54.45 C ATOM 244 C GLN A 67 -24.086 19.874 1.942 1.00 30.44 C ATOM 245 O GLN A 67 -25.270 20.219 1.957 1.00 40.31 O ATOM 246 CB GLN A 67 -22.883 22.053 1.730 1.00 14.11 C ATOM 247 CG GLN A 67 -21.667 22.892 2.062 1.00 41.12 C ATOM 248 CD GLN A 67 -21.537 23.250 3.527 1.00 55.51 C ATOM 249 OE1 GLN A 67 -22.527 23.441 4.245 1.00 11.01 O ATOM 250 NE2 GLN A 67 -20.313 23.293 3.987 1.00 64.32 N ATOM 0 H GLN A 67 -21.273 19.988 1.669 1.00 33.53 H new ATOM 0 HA GLN A 67 -23.271 21.023 3.574 1.00 54.45 H new ATOM 0 HB2 GLN A 67 -22.854 21.796 0.671 1.00 14.11 H new ATOM 0 HB3 GLN A 67 -23.778 22.654 1.887 1.00 14.11 H new ATOM 0 HG2 GLN A 67 -20.772 22.352 1.751 1.00 41.12 H new ATOM 0 HG3 GLN A 67 -21.704 23.811 1.477 1.00 41.12 H new ATOM 0 HE21 GLN A 67 -19.526 23.129 3.359 1.00 64.32 H new ATOM 0 HE22 GLN A 67 -20.146 23.490 4.974 1.00 64.32 H new ATOM 259 N ASN A 68 -23.665 18.736 1.402 1.00 71.13 N ATOM 260 CA ASN A 68 -24.588 17.802 0.761 1.00 31.11 C ATOM 261 C ASN A 68 -24.922 16.650 1.640 1.00 23.23 C ATOM 262 O ASN A 68 -26.026 16.104 1.584 1.00 50.22 O ATOM 263 CB ASN A 68 -24.117 17.330 -0.627 1.00 71.11 C ATOM 264 CG ASN A 68 -24.454 18.306 -1.747 1.00 20.33 C ATOM 265 OD1 ASN A 68 -25.520 18.220 -2.348 1.00 73.15 O ATOM 266 ND2 ASN A 68 -23.568 19.210 -2.052 1.00 21.22 N ATOM 0 H ASN A 68 -22.690 18.436 1.394 1.00 71.13 H new ATOM 0 HA ASN A 68 -25.504 18.370 0.596 1.00 31.11 H new ATOM 0 HB2 ASN A 68 -23.038 17.175 -0.603 1.00 71.11 H new ATOM 0 HB3 ASN A 68 -24.572 16.365 -0.848 1.00 71.11 H new ATOM 0 HD21 ASN A 68 -23.752 19.870 -2.808 1.00 21.22 H new ATOM 0 HD22 ASN A 68 -22.690 19.258 -1.535 1.00 21.22 H new ATOM 273 N LEU A 69 -24.005 16.300 2.457 1.00 53.33 N ATOM 274 CA LEU A 69 -24.194 15.218 3.397 1.00 13.52 C ATOM 275 C LEU A 69 -24.950 15.707 4.591 1.00 73.15 C ATOM 276 O LEU A 69 -24.371 16.227 5.545 1.00 23.42 O ATOM 277 CB LEU A 69 -22.873 14.581 3.840 1.00 4.31 C ATOM 278 CG LEU A 69 -22.067 13.861 2.769 1.00 40.21 C ATOM 279 CD1 LEU A 69 -20.877 13.190 3.401 1.00 45.15 C ATOM 280 CD2 LEU A 69 -22.921 12.841 2.041 1.00 43.11 C ATOM 0 H LEU A 69 -23.089 16.746 2.509 1.00 53.33 H new ATOM 0 HA LEU A 69 -24.766 14.444 2.884 1.00 13.52 H new ATOM 0 HB2 LEU A 69 -22.246 15.362 4.270 1.00 4.31 H new ATOM 0 HB3 LEU A 69 -23.089 13.871 4.638 1.00 4.31 H new ATOM 0 HG LEU A 69 -21.724 14.593 2.038 1.00 40.21 H new ATOM 0 HD11 LEU A 69 -20.300 12.674 2.633 1.00 45.15 H new ATOM 0 HD12 LEU A 69 -20.250 13.940 3.884 1.00 45.15 H new ATOM 0 HD13 LEU A 69 -21.218 12.469 4.144 1.00 45.15 H new ATOM 0 HD21 LEU A 69 -22.321 12.340 1.281 1.00 43.11 H new ATOM 0 HD22 LEU A 69 -23.294 12.104 2.753 1.00 43.11 H new ATOM 0 HD23 LEU A 69 -23.763 13.344 1.566 1.00 43.11 H new