USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 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= -0.0422 X(o=-0.042,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 150:sc= 0.3 (180deg=0.0428) USER MOD Single : A 66 GLN : amide:sc= 0.793 K(o=0.79,f=-0.79) USER MOD Single : A 67 GLN : amide:sc= 0.452 X(o=0.45,f=-0.0072) USER MOD Single : A 68 ASN : amide:sc= 1.15 K(o=1.1,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.394 12.950 7.295 1.00 71.23 N ATOM 84 CA PHE A 58 -16.056 14.204 7.012 1.00 13.20 C ATOM 85 C PHE A 58 -15.029 15.279 6.646 1.00 32.50 C ATOM 86 O PHE A 58 -15.178 15.975 5.646 1.00 25.10 O ATOM 87 CB PHE A 58 -16.871 14.619 8.244 1.00 13.00 C ATOM 88 CG PHE A 58 -17.693 15.852 8.067 1.00 40.14 C ATOM 89 CD1 PHE A 58 -18.895 15.793 7.398 1.00 64.12 C ATOM 90 CD2 PHE A 58 -17.273 17.063 8.577 1.00 12.43 C ATOM 91 CE1 PHE A 58 -19.671 16.916 7.236 1.00 32.54 C ATOM 92 CE2 PHE A 58 -18.040 18.192 8.419 1.00 33.41 C ATOM 93 CZ PHE A 58 -19.245 18.121 7.748 1.00 61.11 C ATOM 0 HA PHE A 58 -16.726 14.086 6.160 1.00 13.20 H new ATOM 0 HB2 PHE A 58 -17.531 13.796 8.519 1.00 13.00 H new ATOM 0 HB3 PHE A 58 -16.187 14.772 9.079 1.00 13.00 H new ATOM 0 HD1 PHE A 58 -19.233 14.850 6.994 1.00 64.12 H new ATOM 0 HD2 PHE A 58 -16.333 17.124 9.105 1.00 12.43 H new ATOM 0 HE1 PHE A 58 -20.612 16.853 6.709 1.00 32.54 H new ATOM 0 HE2 PHE A 58 -17.700 19.136 8.820 1.00 33.41 H new ATOM 0 HZ PHE A 58 -19.851 19.007 7.625 1.00 61.11 H new ATOM 103 N ALA A 59 -13.956 15.348 7.426 1.00 25.41 N ATOM 104 CA ALA A 59 -12.895 16.333 7.215 1.00 2.05 C ATOM 105 C ALA A 59 -12.062 16.010 5.966 1.00 2.44 C ATOM 106 O ALA A 59 -11.272 16.834 5.495 1.00 23.11 O ATOM 107 CB ALA A 59 -12.001 16.409 8.447 1.00 13.40 C ATOM 0 H ALA A 59 -13.795 14.727 8.219 1.00 25.41 H new ATOM 0 HA ALA A 59 -13.365 17.303 7.053 1.00 2.05 H new ATOM 0 HB1 ALA A 59 -11.214 17.145 8.281 1.00 13.40 H new ATOM 0 HB2 ALA A 59 -12.597 16.704 9.311 1.00 13.40 H new ATOM 0 HB3 ALA A 59 -11.552 15.433 8.632 1.00 13.40 H new ATOM 113 N ASN A 60 -12.241 14.815 5.448 1.00 62.34 N ATOM 114 CA ASN A 60 -11.548 14.379 4.245 1.00 54.22 C ATOM 115 C ASN A 60 -12.264 14.918 3.023 1.00 41.20 C ATOM 116 O ASN A 60 -11.645 15.255 2.015 1.00 21.53 O ATOM 117 CB ASN A 60 -11.494 12.839 4.186 1.00 13.54 C ATOM 118 CG ASN A 60 -10.922 12.307 2.914 1.00 42.45 C ATOM 119 OD1 ASN A 60 -9.718 12.137 2.746 1.00 73.32 O ATOM 120 ND2 ASN A 60 -11.806 11.960 2.060 1.00 30.11 N ATOM 0 H ASN A 60 -12.869 14.116 5.844 1.00 62.34 H new ATOM 0 HA ASN A 60 -10.528 14.762 4.265 1.00 54.22 H new ATOM 0 HB2 ASN A 60 -10.899 12.473 5.023 1.00 13.54 H new ATOM 0 HB3 ASN A 60 -12.502 12.444 4.314 1.00 13.54 H new ATOM 0 HD21 ASN A 60 -11.524 11.517 1.186 1.00 30.11 H new ATOM 0 HD22 ASN A 60 -12.794 12.126 2.252 1.00 30.11 H new ATOM 127 N LEU A 61 -13.560 15.025 3.139 1.00 24.53 N ATOM 128 CA LEU A 61 -14.408 15.427 2.057 1.00 53.53 C ATOM 129 C LEU A 61 -14.329 16.927 1.865 1.00 24.44 C ATOM 130 O LEU A 61 -14.087 17.667 2.820 1.00 72.31 O ATOM 131 CB LEU A 61 -15.854 15.042 2.363 1.00 24.12 C ATOM 132 CG LEU A 61 -16.115 13.578 2.717 1.00 23.02 C ATOM 133 CD1 LEU A 61 -17.566 13.390 3.110 1.00 64.21 C ATOM 134 CD2 LEU A 61 -15.757 12.665 1.551 1.00 30.22 C ATOM 0 H LEU A 61 -14.062 14.831 4.005 1.00 24.53 H new ATOM 0 HA LEU A 61 -14.076 14.925 1.148 1.00 53.53 H new ATOM 0 HB2 LEU A 61 -16.202 15.659 3.191 1.00 24.12 H new ATOM 0 HB3 LEU A 61 -16.464 15.296 1.497 1.00 24.12 H new ATOM 0 HG LEU A 61 -15.482 13.309 3.563 1.00 23.02 H new ATOM 0 HD11 LEU A 61 -17.743 12.344 3.360 1.00 64.21 H new ATOM 0 HD12 LEU A 61 -17.792 14.013 3.975 1.00 64.21 H new ATOM 0 HD13 LEU A 61 -18.209 13.677 2.278 1.00 64.21 H new ATOM 0 HD21 LEU A 61 -15.951 11.629 1.827 1.00 30.22 H new ATOM 0 HD22 LEU A 61 -16.362 12.929 0.683 1.00 30.22 H new ATOM 0 HD23 LEU A 61 -14.701 12.783 1.307 1.00 30.22 H new ATOM 146 N PRO A 62 -14.514 17.388 0.634 1.00 12.53 N ATOM 147 CA PRO A 62 -14.515 18.799 0.314 1.00 43.12 C ATOM 148 C PRO A 62 -15.745 19.481 0.907 1.00 65.24 C ATOM 149 O PRO A 62 -16.764 18.823 1.195 1.00 1.14 O ATOM 150 CB PRO A 62 -14.575 18.820 -1.215 1.00 43.14 C ATOM 151 CG PRO A 62 -15.146 17.521 -1.586 1.00 54.24 C ATOM 152 CD PRO A 62 -14.739 16.560 -0.532 1.00 65.42 C ATOM 0 HA PRO A 62 -13.649 19.327 0.713 1.00 43.12 H new ATOM 0 HB2 PRO A 62 -15.194 19.642 -1.575 1.00 43.14 H new ATOM 0 HB3 PRO A 62 -13.584 18.954 -1.648 1.00 43.14 H new ATOM 0 HG2 PRO A 62 -16.232 17.581 -1.656 1.00 54.24 H new ATOM 0 HG3 PRO A 62 -14.781 17.202 -2.562 1.00 54.24 H new ATOM 0 HD2 PRO A 62 -15.515 15.817 -0.349 1.00 65.42 H new ATOM 0 HD3 PRO A 62 -13.837 16.017 -0.815 1.00 65.42 H new ATOM 160 N LEU A 63 -15.675 20.779 1.023 1.00 23.23 N ATOM 161 CA LEU A 63 -16.721 21.586 1.660 1.00 61.10 C ATOM 162 C LEU A 63 -18.062 21.445 0.996 1.00 24.32 C ATOM 163 O LEU A 63 -19.075 21.360 1.678 1.00 14.11 O ATOM 164 CB LEU A 63 -16.324 23.064 1.770 1.00 53.34 C ATOM 165 CG LEU A 63 -15.549 23.490 3.029 1.00 5.42 C ATOM 166 CD1 LEU A 63 -16.429 23.363 4.263 1.00 2.20 C ATOM 167 CD2 LEU A 63 -14.297 22.663 3.204 1.00 31.21 C ATOM 0 H LEU A 63 -14.887 21.328 0.679 1.00 23.23 H new ATOM 0 HA LEU A 63 -16.821 21.186 2.669 1.00 61.10 H new ATOM 0 HB2 LEU A 63 -15.720 23.318 0.899 1.00 53.34 H new ATOM 0 HB3 LEU A 63 -17.233 23.663 1.713 1.00 53.34 H new ATOM 0 HG LEU A 63 -15.258 24.533 2.904 1.00 5.42 H new ATOM 0 HD11 LEU A 63 -15.865 23.668 5.145 1.00 2.20 H new ATOM 0 HD12 LEU A 63 -17.305 24.003 4.153 1.00 2.20 H new ATOM 0 HD13 LEU A 63 -16.748 22.327 4.377 1.00 2.20 H new ATOM 0 HD21 LEU A 63 -13.770 22.986 4.102 1.00 31.21 H new ATOM 0 HD22 LEU A 63 -14.566 21.611 3.300 1.00 31.21 H new ATOM 0 HD23 LEU A 63 -13.650 22.794 2.336 1.00 31.21 H new ATOM 179 N TRP A 64 -18.077 21.378 -0.321 1.00 11.20 N ATOM 180 CA TRP A 64 -19.327 21.228 -1.041 1.00 63.40 C ATOM 181 C TRP A 64 -19.998 19.891 -0.716 1.00 35.34 C ATOM 182 O TRP A 64 -21.210 19.805 -0.661 1.00 45.21 O ATOM 183 CB TRP A 64 -19.157 21.436 -2.555 1.00 5.51 C ATOM 184 CG TRP A 64 -18.218 20.474 -3.194 1.00 31.12 C ATOM 185 CD1 TRP A 64 -16.885 20.636 -3.382 1.00 13.24 C ATOM 186 CD2 TRP A 64 -18.550 19.196 -3.732 1.00 11.15 C ATOM 187 NE1 TRP A 64 -16.370 19.530 -3.986 1.00 72.31 N ATOM 188 CE2 TRP A 64 -17.372 18.633 -4.212 1.00 42.24 C ATOM 189 CE3 TRP A 64 -19.741 18.477 -3.844 1.00 12.41 C ATOM 190 CZ2 TRP A 64 -17.334 17.381 -4.795 1.00 4.43 C ATOM 191 CZ3 TRP A 64 -19.708 17.233 -4.430 1.00 34.43 C ATOM 192 CH2 TRP A 64 -18.511 16.694 -4.898 1.00 53.41 C ATOM 0 H TRP A 64 -17.246 21.425 -0.910 1.00 11.20 H new ATOM 0 HA TRP A 64 -19.993 22.019 -0.697 1.00 63.40 H new ATOM 0 HB2 TRP A 64 -20.132 21.351 -3.035 1.00 5.51 H new ATOM 0 HB3 TRP A 64 -18.801 22.450 -2.735 1.00 5.51 H new ATOM 0 HD1 TRP A 64 -16.318 21.510 -3.096 1.00 13.24 H new ATOM 0 HE1 TRP A 64 -15.389 19.394 -4.231 1.00 72.31 H new ATOM 0 HE3 TRP A 64 -20.670 18.889 -3.478 1.00 12.41 H new ATOM 0 HZ2 TRP A 64 -16.407 16.960 -5.156 1.00 4.43 H new ATOM 0 HZ3 TRP A 64 -20.622 16.666 -4.529 1.00 34.43 H new ATOM 0 HH2 TRP A 64 -18.514 15.714 -5.351 1.00 53.41 H new ATOM 203 N LYS A 65 -19.197 18.856 -0.442 1.00 20.21 N ATOM 204 CA LYS A 65 -19.755 17.570 -0.058 1.00 1.21 C ATOM 205 C LYS A 65 -20.340 17.688 1.312 1.00 14.13 C ATOM 206 O LYS A 65 -21.407 17.184 1.582 1.00 12.02 O ATOM 207 CB LYS A 65 -18.732 16.434 -0.079 1.00 63.11 C ATOM 208 CG LYS A 65 -18.275 16.012 -1.456 1.00 72.43 C ATOM 209 CD LYS A 65 -17.686 14.615 -1.413 1.00 3.31 C ATOM 210 CE LYS A 65 -17.310 14.092 -2.811 1.00 21.25 C ATOM 211 NZ LYS A 65 -16.004 14.565 -3.307 1.00 14.22 N1+ ATOM 0 H LYS A 65 -18.178 18.888 -0.480 1.00 20.21 H new ATOM 0 HA LYS A 65 -20.517 17.316 -0.794 1.00 1.21 H new ATOM 0 HB2 LYS A 65 -17.860 16.740 0.499 1.00 63.11 H new ATOM 0 HB3 LYS A 65 -19.162 15.569 0.426 1.00 63.11 H new ATOM 0 HG2 LYS A 65 -19.116 16.038 -2.149 1.00 72.43 H new ATOM 0 HG3 LYS A 65 -17.532 16.716 -1.831 1.00 72.43 H new ATOM 0 HD2 LYS A 65 -16.800 14.617 -0.779 1.00 3.31 H new ATOM 0 HD3 LYS A 65 -18.404 13.935 -0.955 1.00 3.31 H new ATOM 0 HE2 LYS A 65 -17.303 13.002 -2.788 1.00 21.25 H new ATOM 0 HE3 LYS A 65 -18.084 14.391 -3.518 1.00 21.25 H new ATOM 0 HZ1 LYS A 65 -15.591 13.848 -3.937 1.00 14.22 H new ATOM 0 HZ2 LYS A 65 -16.133 15.454 -3.832 1.00 14.22 H new ATOM 0 HZ3 LYS A 65 -15.365 14.728 -2.502 1.00 14.22 H new ATOM 225 N GLN A 66 -19.656 18.444 2.143 1.00 65.42 N ATOM 226 CA GLN A 66 -20.075 18.695 3.517 1.00 24.55 C ATOM 227 C GLN A 66 -21.385 19.491 3.548 1.00 22.15 C ATOM 228 O GLN A 66 -22.156 19.404 4.503 1.00 34.54 O ATOM 229 CB GLN A 66 -18.985 19.440 4.282 1.00 51.42 C ATOM 230 CG GLN A 66 -17.688 18.662 4.439 1.00 31.25 C ATOM 231 CD GLN A 66 -16.620 19.462 5.154 1.00 1.41 C ATOM 232 OE1 GLN A 66 -16.924 20.330 5.987 1.00 21.12 O ATOM 233 NE2 GLN A 66 -15.383 19.175 4.859 1.00 41.21 N ATOM 0 H GLN A 66 -18.785 18.909 1.888 1.00 65.42 H new ATOM 0 HA GLN A 66 -20.245 17.733 4.001 1.00 24.55 H new ATOM 0 HB2 GLN A 66 -18.773 20.378 3.768 1.00 51.42 H new ATOM 0 HB3 GLN A 66 -19.363 19.697 5.272 1.00 51.42 H new ATOM 0 HG2 GLN A 66 -17.883 17.744 4.993 1.00 31.25 H new ATOM 0 HG3 GLN A 66 -17.322 18.369 3.455 1.00 31.25 H new ATOM 0 HE21 GLN A 66 -15.178 18.454 4.168 1.00 41.21 H new ATOM 0 HE22 GLN A 66 -14.620 19.672 5.320 1.00 41.21 H new ATOM 242 N GLN A 67 -21.644 20.257 2.486 1.00 20.11 N ATOM 243 CA GLN A 67 -22.882 21.026 2.379 1.00 63.24 C ATOM 244 C GLN A 67 -24.039 20.085 1.998 1.00 34.24 C ATOM 245 O GLN A 67 -25.210 20.414 2.157 1.00 33.32 O ATOM 246 CB GLN A 67 -22.785 22.155 1.324 1.00 1.51 C ATOM 247 CG GLN A 67 -21.588 23.117 1.445 1.00 43.34 C ATOM 248 CD GLN A 67 -21.373 23.685 2.838 1.00 21.23 C ATOM 249 OE1 GLN A 67 -21.951 24.703 3.204 1.00 71.42 O ATOM 250 NE2 GLN A 67 -20.468 23.086 3.582 1.00 11.02 N ATOM 0 H GLN A 67 -21.014 20.360 1.691 1.00 20.11 H new ATOM 0 HA GLN A 67 -23.061 21.489 3.349 1.00 63.24 H new ATOM 0 HB2 GLN A 67 -22.753 21.695 0.336 1.00 1.51 H new ATOM 0 HB3 GLN A 67 -23.701 22.744 1.372 1.00 1.51 H new ATOM 0 HG2 GLN A 67 -20.684 22.592 1.137 1.00 43.34 H new ATOM 0 HG3 GLN A 67 -21.730 23.943 0.748 1.00 43.34 H new ATOM 0 HE21 GLN A 67 -20.008 22.241 3.244 1.00 11.02 H new ATOM 0 HE22 GLN A 67 -20.226 23.467 4.497 1.00 11.02 H new ATOM 259 N ASN A 68 -23.688 18.908 1.511 1.00 33.40 N ATOM 260 CA ASN A 68 -24.660 17.892 1.090 1.00 71.05 C ATOM 261 C ASN A 68 -24.756 16.794 2.137 1.00 60.23 C ATOM 262 O ASN A 68 -25.322 15.711 1.896 1.00 54.33 O ATOM 263 CB ASN A 68 -24.281 17.279 -0.279 1.00 60.43 C ATOM 264 CG ASN A 68 -24.512 18.209 -1.469 1.00 11.32 C ATOM 265 OD1 ASN A 68 -25.589 18.220 -2.062 1.00 51.42 O ATOM 266 ND2 ASN A 68 -23.531 18.994 -1.825 1.00 25.24 N ATOM 0 H ASN A 68 -22.717 18.620 1.392 1.00 33.40 H new ATOM 0 HA ASN A 68 -25.629 18.381 0.986 1.00 71.05 H new ATOM 0 HB2 ASN A 68 -23.230 16.991 -0.257 1.00 60.43 H new ATOM 0 HB3 ASN A 68 -24.859 16.367 -0.428 1.00 60.43 H new ATOM 0 HD21 ASN A 68 -23.649 19.634 -2.610 1.00 25.24 H new ATOM 0 HD22 ASN A 68 -22.646 18.967 -1.318 1.00 25.24 H new ATOM 273 N LEU A 69 -24.221 17.073 3.299 1.00 1.42 N ATOM 274 CA LEU A 69 -24.228 16.135 4.388 1.00 52.51 C ATOM 275 C LEU A 69 -25.070 16.672 5.529 1.00 74.33 C ATOM 276 O LEU A 69 -25.451 17.857 5.539 1.00 61.23 O ATOM 277 CB LEU A 69 -22.800 15.826 4.857 1.00 74.21 C ATOM 278 CG LEU A 69 -21.882 15.168 3.820 1.00 54.52 C ATOM 279 CD1 LEU A 69 -20.509 14.940 4.397 1.00 50.43 C ATOM 280 CD2 LEU A 69 -22.465 13.858 3.311 1.00 35.14 C ATOM 0 H LEU A 69 -23.767 17.961 3.515 1.00 1.42 H new ATOM 0 HA LEU A 69 -24.669 15.201 4.040 1.00 52.51 H new ATOM 0 HB2 LEU A 69 -22.337 16.756 5.185 1.00 74.21 H new ATOM 0 HB3 LEU A 69 -22.858 15.174 5.728 1.00 74.21 H new ATOM 0 HG LEU A 69 -21.800 15.849 2.973 1.00 54.52 H new ATOM 0 HD11 LEU A 69 -19.872 14.472 3.646 1.00 50.43 H new ATOM 0 HD12 LEU A 69 -20.077 15.895 4.696 1.00 50.43 H new ATOM 0 HD13 LEU A 69 -20.584 14.288 5.267 1.00 50.43 H new ATOM 0 HD21 LEU A 69 -21.788 13.419 2.578 1.00 35.14 H new ATOM 0 HD22 LEU A 69 -22.593 13.168 4.145 1.00 35.14 H new ATOM 0 HD23 LEU A 69 -23.432 14.047 2.845 1.00 35.14 H new