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 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.727 K(o=0.73,f=-0.57) USER MOD Single : A 67 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.3) USER MOD Single : A 68 ASN : amide:sc= 0.984 K(o=0.98,f=-0.0044) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.721 12.572 7.039 1.00 42.11 N ATOM 84 CA PHE A 58 -16.258 13.912 6.867 1.00 24.20 C ATOM 85 C PHE A 58 -15.167 14.980 6.694 1.00 64.01 C ATOM 86 O PHE A 58 -15.254 15.825 5.800 1.00 34.04 O ATOM 87 CB PHE A 58 -17.162 14.239 8.063 1.00 42.45 C ATOM 88 CG PHE A 58 -17.843 15.570 7.994 1.00 52.32 C ATOM 89 CD1 PHE A 58 -18.996 15.729 7.252 1.00 43.44 C ATOM 90 CD2 PHE A 58 -17.331 16.655 8.675 1.00 61.42 C ATOM 91 CE1 PHE A 58 -19.625 16.949 7.188 1.00 14.25 C ATOM 92 CE2 PHE A 58 -17.951 17.878 8.617 1.00 22.14 C ATOM 93 CZ PHE A 58 -19.100 18.025 7.872 1.00 62.23 C ATOM 0 HA PHE A 58 -16.835 13.928 5.943 1.00 24.20 H new ATOM 0 HB2 PHE A 58 -17.922 13.462 8.148 1.00 42.45 H new ATOM 0 HB3 PHE A 58 -16.564 14.200 8.973 1.00 42.45 H new ATOM 0 HD1 PHE A 58 -19.408 14.886 6.717 1.00 43.44 H new ATOM 0 HD2 PHE A 58 -16.431 16.541 9.261 1.00 61.42 H new ATOM 0 HE1 PHE A 58 -20.526 17.065 6.605 1.00 14.25 H new ATOM 0 HE2 PHE A 58 -17.540 18.721 9.153 1.00 22.14 H new ATOM 0 HZ PHE A 58 -19.591 18.986 7.823 1.00 62.23 H new ATOM 103 N ALA A 59 -14.123 14.906 7.496 1.00 14.34 N ATOM 104 CA ALA A 59 -13.067 15.913 7.463 1.00 45.44 C ATOM 105 C ALA A 59 -12.121 15.751 6.272 1.00 61.42 C ATOM 106 O ALA A 59 -11.199 16.539 6.099 1.00 45.44 O ATOM 107 CB ALA A 59 -12.290 15.929 8.765 1.00 12.35 C ATOM 0 H ALA A 59 -13.978 14.163 8.179 1.00 14.34 H new ATOM 0 HA ALA A 59 -13.566 16.874 7.337 1.00 45.44 H new ATOM 0 HB1 ALA A 59 -11.509 16.688 8.714 1.00 12.35 H new ATOM 0 HB2 ALA A 59 -12.966 16.158 9.589 1.00 12.35 H new ATOM 0 HB3 ALA A 59 -11.836 14.952 8.930 1.00 12.35 H new ATOM 113 N ASN A 60 -12.349 14.747 5.448 1.00 1.10 N ATOM 114 CA ASN A 60 -11.514 14.540 4.269 1.00 30.13 C ATOM 115 C ASN A 60 -12.270 14.928 3.032 1.00 20.23 C ATOM 116 O ASN A 60 -11.758 14.841 1.904 1.00 12.45 O ATOM 117 CB ASN A 60 -11.043 13.087 4.132 1.00 44.43 C ATOM 118 CG ASN A 60 -10.191 12.620 5.242 1.00 13.30 C ATOM 119 OD1 ASN A 60 -8.979 12.858 5.293 1.00 42.44 O ATOM 120 ND2 ASN A 60 -10.797 11.901 6.093 1.00 62.01 N ATOM 0 H ASN A 60 -13.097 14.064 5.567 1.00 1.10 H new ATOM 0 HA ASN A 60 -10.631 15.168 4.390 1.00 30.13 H new ATOM 0 HB2 ASN A 60 -11.917 12.439 4.062 1.00 44.43 H new ATOM 0 HB3 ASN A 60 -10.492 12.982 3.197 1.00 44.43 H new ATOM 0 HD21 ASN A 60 -10.282 11.486 6.869 1.00 62.01 H new ATOM 0 HD22 ASN A 60 -11.800 11.738 6.001 1.00 62.01 H new ATOM 127 N LEU A 61 -13.473 15.368 3.233 1.00 13.41 N ATOM 128 CA LEU A 61 -14.338 15.719 2.145 1.00 20.12 C ATOM 129 C LEU A 61 -14.254 17.210 1.882 1.00 31.21 C ATOM 130 O LEU A 61 -13.997 17.996 2.811 1.00 75.52 O ATOM 131 CB LEU A 61 -15.778 15.346 2.482 1.00 41.25 C ATOM 132 CG LEU A 61 -16.016 13.913 2.958 1.00 63.02 C ATOM 133 CD1 LEU A 61 -17.475 13.708 3.279 1.00 34.12 C ATOM 134 CD2 LEU A 61 -15.549 12.900 1.924 1.00 24.32 C ATOM 0 H LEU A 61 -13.886 15.495 4.157 1.00 13.41 H new ATOM 0 HA LEU A 61 -14.023 15.174 1.255 1.00 20.12 H new ATOM 0 HB2 LEU A 61 -16.135 16.026 3.255 1.00 41.25 H new ATOM 0 HB3 LEU A 61 -16.391 15.518 1.598 1.00 41.25 H new ATOM 0 HG LEU A 61 -15.429 13.755 3.863 1.00 63.02 H new ATOM 0 HD11 LEU A 61 -17.633 12.684 3.617 1.00 34.12 H new ATOM 0 HD12 LEU A 61 -17.775 14.400 4.066 1.00 34.12 H new ATOM 0 HD13 LEU A 61 -18.073 13.892 2.387 1.00 34.12 H new ATOM 0 HD21 LEU A 61 -15.733 11.891 2.294 1.00 24.32 H new ATOM 0 HD22 LEU A 61 -16.097 13.051 0.994 1.00 24.32 H new ATOM 0 HD23 LEU A 61 -14.482 13.031 1.742 1.00 24.32 H new ATOM 146 N PRO A 62 -14.454 17.617 0.620 1.00 64.14 N ATOM 147 CA PRO A 62 -14.463 19.014 0.227 1.00 22.21 C ATOM 148 C PRO A 62 -15.688 19.727 0.796 1.00 35.45 C ATOM 149 O PRO A 62 -16.626 19.074 1.291 1.00 1.13 O ATOM 150 CB PRO A 62 -14.538 18.957 -1.306 1.00 42.33 C ATOM 151 CG PRO A 62 -15.089 17.626 -1.619 1.00 31.23 C ATOM 152 CD PRO A 62 -14.689 16.725 -0.509 1.00 51.34 C ATOM 0 HA PRO A 62 -13.594 19.562 0.592 1.00 22.21 H new ATOM 0 HB2 PRO A 62 -15.176 19.749 -1.698 1.00 42.33 H new ATOM 0 HB3 PRO A 62 -13.553 19.090 -1.753 1.00 42.33 H new ATOM 0 HG2 PRO A 62 -16.174 17.669 -1.711 1.00 31.23 H new ATOM 0 HG3 PRO A 62 -14.703 17.262 -2.571 1.00 31.23 H new ATOM 0 HD2 PRO A 62 -15.471 16.000 -0.285 1.00 51.34 H new ATOM 0 HD3 PRO A 62 -13.792 16.159 -0.761 1.00 51.34 H new ATOM 160 N LEU A 63 -15.717 21.031 0.659 1.00 50.10 N ATOM 161 CA LEU A 63 -16.770 21.857 1.240 1.00 71.31 C ATOM 162 C LEU A 63 -18.117 21.517 0.668 1.00 60.31 C ATOM 163 O LEU A 63 -19.093 21.426 1.391 1.00 4.51 O ATOM 164 CB LEU A 63 -16.498 23.371 1.080 1.00 33.25 C ATOM 165 CG LEU A 63 -15.419 24.007 1.980 1.00 23.31 C ATOM 166 CD1 LEU A 63 -15.709 23.745 3.446 1.00 20.23 C ATOM 167 CD2 LEU A 63 -14.021 23.551 1.606 1.00 71.12 C ATOM 0 H LEU A 63 -15.014 21.559 0.142 1.00 50.10 H new ATOM 0 HA LEU A 63 -16.771 21.632 2.306 1.00 71.31 H new ATOM 0 HB2 LEU A 63 -16.219 23.553 0.042 1.00 33.25 H new ATOM 0 HB3 LEU A 63 -17.435 23.900 1.255 1.00 33.25 H new ATOM 0 HG LEU A 63 -15.456 25.084 1.814 1.00 23.31 H new ATOM 0 HD11 LEU A 63 -14.933 24.204 4.058 1.00 20.23 H new ATOM 0 HD12 LEU A 63 -16.677 24.172 3.707 1.00 20.23 H new ATOM 0 HD13 LEU A 63 -15.725 22.670 3.627 1.00 20.23 H new ATOM 0 HD21 LEU A 63 -13.295 24.025 2.267 1.00 71.12 H new ATOM 0 HD22 LEU A 63 -13.952 22.468 1.708 1.00 71.12 H new ATOM 0 HD23 LEU A 63 -13.810 23.832 0.574 1.00 71.12 H new ATOM 179 N TRP A 64 -18.158 21.266 -0.618 1.00 62.13 N ATOM 180 CA TRP A 64 -19.410 20.971 -1.285 1.00 44.20 C ATOM 181 C TRP A 64 -20.014 19.632 -0.828 1.00 53.11 C ATOM 182 O TRP A 64 -21.228 19.464 -0.820 1.00 54.20 O ATOM 183 CB TRP A 64 -19.276 21.074 -2.810 1.00 71.21 C ATOM 184 CG TRP A 64 -18.229 20.191 -3.411 1.00 72.41 C ATOM 185 CD1 TRP A 64 -16.930 20.510 -3.670 1.00 34.31 C ATOM 186 CD2 TRP A 64 -18.403 18.846 -3.833 1.00 11.14 C ATOM 187 NE1 TRP A 64 -16.294 19.444 -4.238 1.00 4.43 N ATOM 188 CE2 TRP A 64 -17.175 18.404 -4.343 1.00 35.40 C ATOM 189 CE3 TRP A 64 -19.484 17.978 -3.822 1.00 75.41 C ATOM 190 CZ2 TRP A 64 -16.996 17.126 -4.846 1.00 4.42 C ATOM 191 CZ3 TRP A 64 -19.319 16.711 -4.321 1.00 42.42 C ATOM 192 CH2 TRP A 64 -18.079 16.288 -4.827 1.00 42.32 C ATOM 0 H TRP A 64 -17.340 21.259 -1.227 1.00 62.13 H new ATOM 0 HA TRP A 64 -20.124 21.737 -0.983 1.00 44.20 H new ATOM 0 HB2 TRP A 64 -20.238 20.832 -3.262 1.00 71.21 H new ATOM 0 HB3 TRP A 64 -19.052 22.108 -3.072 1.00 71.21 H new ATOM 0 HD1 TRP A 64 -16.472 21.464 -3.457 1.00 34.31 H new ATOM 0 HE1 TRP A 64 -15.319 19.426 -4.536 1.00 4.43 H new ATOM 0 HE3 TRP A 64 -20.439 18.294 -3.428 1.00 75.41 H new ATOM 0 HZ2 TRP A 64 -16.042 16.804 -5.237 1.00 4.42 H new ATOM 0 HZ3 TRP A 64 -20.156 16.028 -4.325 1.00 42.42 H new ATOM 0 HH2 TRP A 64 -17.978 15.283 -5.208 1.00 42.32 H new ATOM 203 N LYS A 65 -19.169 18.699 -0.405 1.00 64.02 N ATOM 204 CA LYS A 65 -19.662 17.439 0.124 1.00 71.32 C ATOM 205 C LYS A 65 -20.226 17.650 1.498 1.00 60.55 C ATOM 206 O LYS A 65 -21.273 17.117 1.841 1.00 44.24 O ATOM 207 CB LYS A 65 -18.593 16.370 0.162 1.00 34.14 C ATOM 208 CG LYS A 65 -18.249 15.811 -1.190 1.00 14.10 C ATOM 209 CD LYS A 65 -17.395 14.594 -1.039 1.00 10.13 C ATOM 210 CE LYS A 65 -17.099 13.918 -2.362 1.00 63.14 C ATOM 211 NZ LYS A 65 -16.276 12.707 -2.180 1.00 21.34 N1+ ATOM 0 H LYS A 65 -18.153 18.791 -0.418 1.00 64.02 H new ATOM 0 HA LYS A 65 -20.444 17.088 -0.549 1.00 71.32 H new ATOM 0 HB2 LYS A 65 -17.692 16.786 0.613 1.00 34.14 H new ATOM 0 HB3 LYS A 65 -18.927 15.557 0.807 1.00 34.14 H new ATOM 0 HG2 LYS A 65 -19.161 15.560 -1.731 1.00 14.10 H new ATOM 0 HG3 LYS A 65 -17.724 16.562 -1.780 1.00 14.10 H new ATOM 0 HD2 LYS A 65 -16.456 14.871 -0.560 1.00 10.13 H new ATOM 0 HD3 LYS A 65 -17.893 13.885 -0.377 1.00 10.13 H new ATOM 0 HE2 LYS A 65 -18.035 13.652 -2.853 1.00 63.14 H new ATOM 0 HE3 LYS A 65 -16.581 14.616 -3.020 1.00 63.14 H new ATOM 0 HZ1 LYS A 65 -16.092 12.270 -3.106 1.00 21.34 H new ATOM 0 HZ2 LYS A 65 -15.373 12.965 -1.734 1.00 21.34 H new ATOM 0 HZ3 LYS A 65 -16.782 12.032 -1.572 1.00 21.34 H new ATOM 225 N GLN A 66 -19.559 18.505 2.253 1.00 61.43 N ATOM 226 CA GLN A 66 -19.968 18.836 3.614 1.00 33.45 C ATOM 227 C GLN A 66 -21.279 19.607 3.604 1.00 34.22 C ATOM 228 O GLN A 66 -22.053 19.551 4.541 1.00 62.21 O ATOM 229 CB GLN A 66 -18.891 19.650 4.316 1.00 43.03 C ATOM 230 CG GLN A 66 -17.580 18.911 4.504 1.00 44.42 C ATOM 231 CD GLN A 66 -16.532 19.763 5.180 1.00 31.03 C ATOM 232 OE1 GLN A 66 -16.846 20.655 5.977 1.00 54.42 O ATOM 233 NE2 GLN A 66 -15.290 19.508 4.874 1.00 75.43 N ATOM 0 H GLN A 66 -18.718 18.992 1.943 1.00 61.43 H new ATOM 0 HA GLN A 66 -20.112 17.904 4.161 1.00 33.45 H new ATOM 0 HB2 GLN A 66 -18.705 20.558 3.742 1.00 43.03 H new ATOM 0 HB3 GLN A 66 -19.264 19.961 5.292 1.00 43.03 H new ATOM 0 HG2 GLN A 66 -17.754 18.014 5.098 1.00 44.42 H new ATOM 0 HG3 GLN A 66 -17.208 18.584 3.533 1.00 44.42 H new ATOM 0 HE21 GLN A 66 -15.070 18.764 4.212 1.00 75.43 H new ATOM 0 HE22 GLN A 66 -14.538 20.053 5.297 1.00 75.43 H new ATOM 242 N GLN A 67 -21.526 20.307 2.522 1.00 63.40 N ATOM 243 CA GLN A 67 -22.762 21.053 2.348 1.00 50.01 C ATOM 244 C GLN A 67 -23.925 20.127 1.996 1.00 24.53 C ATOM 245 O GLN A 67 -25.083 20.523 2.043 1.00 72.20 O ATOM 246 CB GLN A 67 -22.576 22.139 1.299 1.00 73.21 C ATOM 247 CG GLN A 67 -21.579 23.195 1.733 1.00 43.01 C ATOM 248 CD GLN A 67 -21.211 24.162 0.643 1.00 32.21 C ATOM 249 OE1 GLN A 67 -22.004 24.451 -0.253 1.00 23.43 O ATOM 250 NE2 GLN A 67 -20.012 24.674 0.709 1.00 41.21 N ATOM 0 H GLN A 67 -20.881 20.379 1.735 1.00 63.40 H new ATOM 0 HA GLN A 67 -23.012 21.532 3.295 1.00 50.01 H new ATOM 0 HB2 GLN A 67 -22.239 21.686 0.367 1.00 73.21 H new ATOM 0 HB3 GLN A 67 -23.537 22.612 1.095 1.00 73.21 H new ATOM 0 HG2 GLN A 67 -21.994 23.750 2.574 1.00 43.01 H new ATOM 0 HG3 GLN A 67 -20.675 22.703 2.091 1.00 43.01 H new ATOM 0 HE21 GLN A 67 -19.385 24.408 1.468 1.00 41.21 H new ATOM 0 HE22 GLN A 67 -19.702 25.340 0.001 1.00 41.21 H new ATOM 259 N ASN A 68 -23.610 18.893 1.664 1.00 40.22 N ATOM 260 CA ASN A 68 -24.630 17.885 1.379 1.00 13.01 C ATOM 261 C ASN A 68 -24.779 16.954 2.561 1.00 5.43 C ATOM 262 O ASN A 68 -25.520 15.967 2.510 1.00 40.33 O ATOM 263 CB ASN A 68 -24.311 17.065 0.110 1.00 44.12 C ATOM 264 CG ASN A 68 -24.609 17.784 -1.198 1.00 64.01 C ATOM 265 OD1 ASN A 68 -25.730 17.712 -1.714 1.00 14.12 O ATOM 266 ND2 ASN A 68 -23.630 18.438 -1.772 1.00 1.24 N ATOM 0 H ASN A 68 -22.651 18.554 1.582 1.00 40.22 H new ATOM 0 HA ASN A 68 -25.565 18.416 1.199 1.00 13.01 H new ATOM 0 HB2 ASN A 68 -23.257 16.790 0.126 1.00 44.12 H new ATOM 0 HB3 ASN A 68 -24.883 16.138 0.139 1.00 44.12 H new ATOM 0 HD21 ASN A 68 -23.783 18.904 -2.667 1.00 1.24 H new ATOM 0 HD22 ASN A 68 -22.714 18.482 -1.324 1.00 1.24 H new ATOM 273 N LEU A 69 -24.080 17.272 3.623 1.00 12.12 N ATOM 274 CA LEU A 69 -24.074 16.464 4.818 1.00 10.04 C ATOM 275 C LEU A 69 -24.316 17.339 6.033 1.00 61.12 C ATOM 276 O LEU A 69 -24.184 18.573 5.967 1.00 23.31 O ATOM 277 CB LEU A 69 -22.720 15.744 4.981 1.00 30.23 C ATOM 278 CG LEU A 69 -22.305 14.764 3.871 1.00 73.54 C ATOM 279 CD1 LEU A 69 -20.922 14.220 4.149 1.00 51.41 C ATOM 280 CD2 LEU A 69 -23.296 13.616 3.752 1.00 51.34 C ATOM 0 H LEU A 69 -23.495 18.105 3.683 1.00 12.12 H new ATOM 0 HA LEU A 69 -24.866 15.721 4.731 1.00 10.04 H new ATOM 0 HB2 LEU A 69 -21.943 16.503 5.069 1.00 30.23 H new ATOM 0 HB3 LEU A 69 -22.740 15.197 5.924 1.00 30.23 H new ATOM 0 HG LEU A 69 -22.297 15.308 2.927 1.00 73.54 H new ATOM 0 HD11 LEU A 69 -20.638 13.527 3.357 1.00 51.41 H new ATOM 0 HD12 LEU A 69 -20.208 15.043 4.185 1.00 51.41 H new ATOM 0 HD13 LEU A 69 -20.922 13.697 5.106 1.00 51.41 H new ATOM 0 HD21 LEU A 69 -22.976 12.940 2.959 1.00 51.34 H new ATOM 0 HD22 LEU A 69 -23.339 13.073 4.696 1.00 51.34 H new ATOM 0 HD23 LEU A 69 -24.284 14.011 3.515 1.00 51.34 H new