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= -0.0148 X(o=-0.015,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.723 K(o=0.72,f=-0.64) USER MOD Single : A 67 GLN : amide:sc= -0.0525 X(o=-0.052,f=-0.5) USER MOD Single : A 68 ASN : amide:sc= 1.21 K(o=1.2,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.395 12.925 7.017 1.00 33.54 N ATOM 84 CA PHE A 58 -16.202 14.054 6.710 1.00 32.13 C ATOM 85 C PHE A 58 -15.324 15.246 6.413 1.00 3.12 C ATOM 86 O PHE A 58 -15.510 15.920 5.420 1.00 4.43 O ATOM 87 CB PHE A 58 -17.134 14.328 7.899 1.00 22.12 C ATOM 88 CG PHE A 58 -18.150 15.389 7.667 1.00 72.33 C ATOM 89 CD1 PHE A 58 -19.263 15.129 6.893 1.00 40.55 C ATOM 90 CD2 PHE A 58 -18.001 16.639 8.229 1.00 72.20 C ATOM 91 CE1 PHE A 58 -20.213 16.102 6.679 1.00 60.20 C ATOM 92 CE2 PHE A 58 -18.947 17.621 8.022 1.00 13.30 C ATOM 93 CZ PHE A 58 -20.055 17.351 7.248 1.00 71.21 C ATOM 0 HA PHE A 58 -16.807 13.860 5.824 1.00 32.13 H new ATOM 0 HB2 PHE A 58 -17.649 13.403 8.159 1.00 22.12 H new ATOM 0 HB3 PHE A 58 -16.527 14.608 8.760 1.00 22.12 H new ATOM 0 HD1 PHE A 58 -19.390 14.152 6.451 1.00 40.55 H new ATOM 0 HD2 PHE A 58 -17.135 16.851 8.838 1.00 72.20 H new ATOM 0 HE1 PHE A 58 -21.078 15.890 6.069 1.00 60.20 H new ATOM 0 HE2 PHE A 58 -18.820 18.598 8.465 1.00 13.30 H new ATOM 0 HZ PHE A 58 -20.800 18.116 7.086 1.00 71.21 H new ATOM 103 N ALA A 59 -14.318 15.449 7.235 1.00 4.31 N ATOM 104 CA ALA A 59 -13.442 16.604 7.092 1.00 55.34 C ATOM 105 C ALA A 59 -12.454 16.418 5.952 1.00 21.25 C ATOM 106 O ALA A 59 -11.836 17.379 5.491 1.00 45.45 O ATOM 107 CB ALA A 59 -12.710 16.893 8.392 1.00 64.21 C ATOM 0 H ALA A 59 -14.081 14.832 8.012 1.00 4.31 H new ATOM 0 HA ALA A 59 -14.070 17.462 6.851 1.00 55.34 H new ATOM 0 HB1 ALA A 59 -12.062 17.760 8.260 1.00 64.21 H new ATOM 0 HB2 ALA A 59 -13.435 17.098 9.180 1.00 64.21 H new ATOM 0 HB3 ALA A 59 -12.107 16.028 8.670 1.00 64.21 H new ATOM 113 N ASN A 60 -12.276 15.184 5.514 1.00 33.25 N ATOM 114 CA ASN A 60 -11.392 14.901 4.392 1.00 1.21 C ATOM 115 C ASN A 60 -12.133 15.131 3.077 1.00 61.03 C ATOM 116 O ASN A 60 -11.524 15.326 2.026 1.00 2.13 O ATOM 117 CB ASN A 60 -10.824 13.469 4.480 1.00 15.51 C ATOM 118 CG ASN A 60 -9.751 13.193 3.480 1.00 2.32 C ATOM 119 OD1 ASN A 60 -8.579 13.545 3.660 1.00 23.02 O ATOM 120 ND2 ASN A 60 -10.121 12.480 2.494 1.00 2.20 N ATOM 0 H ASN A 60 -12.729 14.363 5.915 1.00 33.25 H new ATOM 0 HA ASN A 60 -10.543 15.584 4.432 1.00 1.21 H new ATOM 0 HB2 ASN A 60 -10.427 13.305 5.482 1.00 15.51 H new ATOM 0 HB3 ASN A 60 -11.635 12.755 4.337 1.00 15.51 H new ATOM 0 HD21 ASN A 60 -9.437 12.170 1.804 1.00 2.20 H new ATOM 0 HD22 ASN A 60 -11.102 12.218 2.394 1.00 2.20 H new ATOM 127 N LEU A 61 -13.454 15.152 3.155 1.00 72.53 N ATOM 128 CA LEU A 61 -14.292 15.402 2.013 1.00 23.45 C ATOM 129 C LEU A 61 -14.248 16.883 1.699 1.00 62.00 C ATOM 130 O LEU A 61 -13.963 17.707 2.590 1.00 3.21 O ATOM 131 CB LEU A 61 -15.745 15.009 2.327 1.00 51.32 C ATOM 132 CG LEU A 61 -15.998 13.557 2.714 1.00 53.41 C ATOM 133 CD1 LEU A 61 -17.456 13.367 3.093 1.00 42.53 C ATOM 134 CD2 LEU A 61 -15.634 12.638 1.569 1.00 64.41 C ATOM 0 H LEU A 61 -13.969 14.994 4.021 1.00 72.53 H new ATOM 0 HA LEU A 61 -13.935 14.815 1.167 1.00 23.45 H new ATOM 0 HB2 LEU A 61 -16.100 15.643 3.139 1.00 51.32 H new ATOM 0 HB3 LEU A 61 -16.355 15.238 1.453 1.00 51.32 H new ATOM 0 HG LEU A 61 -15.374 13.309 3.572 1.00 53.41 H new ATOM 0 HD11 LEU A 61 -17.628 12.326 3.368 1.00 42.53 H new ATOM 0 HD12 LEU A 61 -17.699 14.011 3.938 1.00 42.53 H new ATOM 0 HD13 LEU A 61 -18.089 13.627 2.245 1.00 42.53 H new ATOM 0 HD21 LEU A 61 -15.820 11.604 1.859 1.00 64.41 H new ATOM 0 HD22 LEU A 61 -16.240 12.885 0.698 1.00 64.41 H new ATOM 0 HD23 LEU A 61 -14.579 12.762 1.324 1.00 64.41 H new ATOM 146 N PRO A 62 -14.518 17.257 0.449 1.00 30.15 N ATOM 147 CA PRO A 62 -14.554 18.631 0.066 1.00 22.42 C ATOM 148 C PRO A 62 -15.721 19.327 0.744 1.00 63.01 C ATOM 149 O PRO A 62 -16.722 18.678 1.112 1.00 31.30 O ATOM 150 CB PRO A 62 -14.721 18.595 -1.457 1.00 62.53 C ATOM 151 CG PRO A 62 -15.270 17.261 -1.757 1.00 32.35 C ATOM 152 CD PRO A 62 -14.825 16.361 -0.658 1.00 23.02 C ATOM 0 HA PRO A 62 -13.661 19.184 0.358 1.00 22.42 H new ATOM 0 HB2 PRO A 62 -15.393 19.383 -1.798 1.00 62.53 H new ATOM 0 HB3 PRO A 62 -13.767 18.750 -1.961 1.00 62.53 H new ATOM 0 HG2 PRO A 62 -16.358 17.294 -1.814 1.00 32.35 H new ATOM 0 HG3 PRO A 62 -14.911 16.902 -2.721 1.00 32.35 H new ATOM 0 HD2 PRO A 62 -15.605 15.650 -0.388 1.00 23.02 H new ATOM 0 HD3 PRO A 62 -13.951 15.779 -0.951 1.00 23.02 H new ATOM 160 N LEU A 63 -15.592 20.612 0.910 1.00 33.22 N ATOM 161 CA LEU A 63 -16.584 21.435 1.588 1.00 34.33 C ATOM 162 C LEU A 63 -17.954 21.274 1.009 1.00 33.35 C ATOM 163 O LEU A 63 -18.916 21.168 1.753 1.00 12.41 O ATOM 164 CB LEU A 63 -16.194 22.926 1.632 1.00 44.13 C ATOM 165 CG LEU A 63 -15.320 23.375 2.810 1.00 70.43 C ATOM 166 CD1 LEU A 63 -16.067 23.175 4.111 1.00 53.41 C ATOM 167 CD2 LEU A 63 -14.002 22.632 2.847 1.00 23.42 C ATOM 0 H LEU A 63 -14.784 21.138 0.576 1.00 33.22 H new ATOM 0 HA LEU A 63 -16.607 21.068 2.614 1.00 34.33 H new ATOM 0 HB2 LEU A 63 -15.670 23.168 0.708 1.00 44.13 H new ATOM 0 HB3 LEU A 63 -17.110 23.517 1.643 1.00 44.13 H new ATOM 0 HG LEU A 63 -15.098 24.434 2.676 1.00 70.43 H new ATOM 0 HD11 LEU A 63 -15.441 23.496 4.943 1.00 53.41 H new ATOM 0 HD12 LEU A 63 -16.984 23.765 4.099 1.00 53.41 H new ATOM 0 HD13 LEU A 63 -16.315 22.120 4.229 1.00 53.41 H new ATOM 0 HD21 LEU A 63 -13.412 22.979 3.696 1.00 23.42 H new ATOM 0 HD22 LEU A 63 -14.190 21.563 2.948 1.00 23.42 H new ATOM 0 HD23 LEU A 63 -13.453 22.818 1.924 1.00 23.42 H new ATOM 179 N TRP A 64 -18.047 21.200 -0.304 1.00 3.24 N ATOM 180 CA TRP A 64 -19.338 21.031 -0.935 1.00 11.00 C ATOM 181 C TRP A 64 -20.002 19.700 -0.550 1.00 42.32 C ATOM 182 O TRP A 64 -21.210 19.635 -0.403 1.00 44.44 O ATOM 183 CB TRP A 64 -19.281 21.227 -2.451 1.00 71.53 C ATOM 184 CG TRP A 64 -18.387 20.274 -3.166 1.00 52.54 C ATOM 185 CD1 TRP A 64 -17.083 20.460 -3.470 1.00 34.33 C ATOM 186 CD2 TRP A 64 -18.740 18.987 -3.671 1.00 45.03 C ATOM 187 NE1 TRP A 64 -16.597 19.372 -4.130 1.00 33.12 N ATOM 188 CE2 TRP A 64 -17.591 18.450 -4.264 1.00 24.15 C ATOM 189 CE3 TRP A 64 -19.916 18.239 -3.672 1.00 61.23 C ATOM 190 CZ2 TRP A 64 -17.575 17.201 -4.853 1.00 53.11 C ATOM 191 CZ3 TRP A 64 -19.906 16.993 -4.260 1.00 71.02 C ATOM 192 CH2 TRP A 64 -18.740 16.482 -4.844 1.00 44.11 C ATOM 0 H TRP A 64 -17.256 21.253 -0.946 1.00 3.24 H new ATOM 0 HA TRP A 64 -19.974 21.826 -0.546 1.00 11.00 H new ATOM 0 HB2 TRP A 64 -20.289 21.132 -2.855 1.00 71.53 H new ATOM 0 HB3 TRP A 64 -18.948 22.244 -2.661 1.00 71.53 H new ATOM 0 HD1 TRP A 64 -16.510 21.342 -3.225 1.00 34.33 H new ATOM 0 HE1 TRP A 64 -15.641 19.265 -4.470 1.00 33.12 H new ATOM 0 HE3 TRP A 64 -20.817 18.628 -3.221 1.00 61.23 H new ATOM 0 HZ2 TRP A 64 -16.677 16.806 -5.304 1.00 53.11 H new ATOM 0 HZ3 TRP A 64 -20.810 16.402 -4.271 1.00 71.02 H new ATOM 0 HH2 TRP A 64 -18.760 15.501 -5.296 1.00 44.11 H new ATOM 203 N LYS A 65 -19.210 18.657 -0.344 1.00 54.35 N ATOM 204 CA LYS A 65 -19.764 17.383 0.084 1.00 43.42 C ATOM 205 C LYS A 65 -20.309 17.508 1.459 1.00 13.00 C ATOM 206 O LYS A 65 -21.397 17.062 1.737 1.00 70.14 O ATOM 207 CB LYS A 65 -18.756 16.250 0.045 1.00 32.20 C ATOM 208 CG LYS A 65 -18.464 15.741 -1.334 1.00 11.52 C ATOM 209 CD LYS A 65 -17.714 14.441 -1.267 1.00 13.25 C ATOM 210 CE LYS A 65 -17.499 13.857 -2.649 1.00 71.23 C ATOM 211 NZ LYS A 65 -16.784 12.569 -2.618 1.00 2.30 N1+ ATOM 0 H LYS A 65 -18.197 18.667 -0.464 1.00 54.35 H new ATOM 0 HA LYS A 65 -20.555 17.134 -0.623 1.00 43.42 H new ATOM 0 HB2 LYS A 65 -17.826 16.589 0.500 1.00 32.20 H new ATOM 0 HB3 LYS A 65 -19.127 15.426 0.654 1.00 32.20 H new ATOM 0 HG2 LYS A 65 -19.396 15.602 -1.882 1.00 11.52 H new ATOM 0 HG3 LYS A 65 -17.878 16.478 -1.884 1.00 11.52 H new ATOM 0 HD2 LYS A 65 -16.750 14.599 -0.783 1.00 13.25 H new ATOM 0 HD3 LYS A 65 -18.267 13.731 -0.652 1.00 13.25 H new ATOM 0 HE2 LYS A 65 -18.465 13.720 -3.135 1.00 71.23 H new ATOM 0 HE3 LYS A 65 -16.935 14.566 -3.255 1.00 71.23 H new ATOM 0 HZ1 LYS A 65 -16.664 12.215 -3.589 1.00 2.30 H new ATOM 0 HZ2 LYS A 65 -15.850 12.701 -2.180 1.00 2.30 H new ATOM 0 HZ3 LYS A 65 -17.332 11.881 -2.064 1.00 2.30 H new ATOM 225 N GLN A 66 -19.574 18.203 2.287 1.00 44.24 N ATOM 226 CA GLN A 66 -19.948 18.403 3.671 1.00 31.42 C ATOM 227 C GLN A 66 -21.242 19.203 3.774 1.00 50.41 C ATOM 228 O GLN A 66 -22.033 19.006 4.681 1.00 72.24 O ATOM 229 CB GLN A 66 -18.840 19.121 4.430 1.00 42.32 C ATOM 230 CG GLN A 66 -17.527 18.369 4.460 1.00 51.32 C ATOM 231 CD GLN A 66 -16.470 19.088 5.266 1.00 0.10 C ATOM 232 OE1 GLN A 66 -16.769 19.790 6.235 1.00 74.34 O ATOM 233 NE2 GLN A 66 -15.234 18.941 4.873 1.00 2.31 N ATOM 0 H GLN A 66 -18.695 18.650 2.024 1.00 44.24 H new ATOM 0 HA GLN A 66 -20.105 17.421 4.118 1.00 31.42 H new ATOM 0 HB2 GLN A 66 -18.677 20.098 3.976 1.00 42.32 H new ATOM 0 HB3 GLN A 66 -19.170 19.297 5.454 1.00 42.32 H new ATOM 0 HG2 GLN A 66 -17.689 17.377 4.881 1.00 51.32 H new ATOM 0 HG3 GLN A 66 -17.169 18.228 3.440 1.00 51.32 H new ATOM 0 HE21 GLN A 66 -15.022 18.353 4.067 1.00 2.31 H new ATOM 0 HE22 GLN A 66 -14.481 19.414 5.372 1.00 2.31 H new ATOM 242 N GLN A 67 -21.460 20.093 2.823 1.00 31.11 N ATOM 243 CA GLN A 67 -22.650 20.922 2.838 1.00 20.42 C ATOM 244 C GLN A 67 -23.850 20.169 2.277 1.00 32.13 C ATOM 245 O GLN A 67 -24.991 20.492 2.586 1.00 72.11 O ATOM 246 CB GLN A 67 -22.441 22.224 2.062 1.00 55.43 C ATOM 247 CG GLN A 67 -21.182 22.997 2.445 1.00 1.53 C ATOM 248 CD GLN A 67 -21.025 23.245 3.931 1.00 15.52 C ATOM 249 OE1 GLN A 67 -22.003 23.391 4.673 1.00 65.13 O ATOM 250 NE2 GLN A 67 -19.798 23.248 4.383 1.00 2.34 N ATOM 0 H GLN A 67 -20.833 20.259 2.036 1.00 31.11 H new ATOM 0 HA GLN A 67 -22.849 21.175 3.879 1.00 20.42 H new ATOM 0 HB2 GLN A 67 -22.401 21.994 0.997 1.00 55.43 H new ATOM 0 HB3 GLN A 67 -23.307 22.867 2.217 1.00 55.43 H new ATOM 0 HG2 GLN A 67 -20.311 22.448 2.087 1.00 1.53 H new ATOM 0 HG3 GLN A 67 -21.189 23.957 1.928 1.00 1.53 H new ATOM 0 HE21 GLN A 67 -19.017 23.124 3.739 1.00 2.34 H new ATOM 0 HE22 GLN A 67 -19.622 23.374 5.380 1.00 2.34 H new ATOM 259 N ASN A 68 -23.590 19.155 1.468 1.00 63.22 N ATOM 260 CA ASN A 68 -24.675 18.372 0.872 1.00 21.33 C ATOM 261 C ASN A 68 -25.012 17.190 1.730 1.00 11.22 C ATOM 262 O ASN A 68 -26.122 16.676 1.710 1.00 61.13 O ATOM 263 CB ASN A 68 -24.390 17.946 -0.587 1.00 1.43 C ATOM 264 CG ASN A 68 -24.508 19.084 -1.609 1.00 22.51 C ATOM 265 OD1 ASN A 68 -25.583 19.331 -2.160 1.00 22.22 O ATOM 266 ND2 ASN A 68 -23.430 19.762 -1.883 1.00 4.33 N ATOM 0 H ASN A 68 -22.651 18.853 1.207 1.00 63.22 H new ATOM 0 HA ASN A 68 -25.544 19.029 0.828 1.00 21.33 H new ATOM 0 HB2 ASN A 68 -23.385 17.527 -0.642 1.00 1.43 H new ATOM 0 HB3 ASN A 68 -25.083 17.151 -0.863 1.00 1.43 H new ATOM 0 HD21 ASN A 68 -23.463 20.517 -2.568 1.00 4.33 H new ATOM 0 HD22 ASN A 68 -22.553 19.537 -1.413 1.00 4.33 H new ATOM 273 N LEU A 69 -24.062 16.789 2.483 1.00 45.54 N ATOM 274 CA LEU A 69 -24.200 15.693 3.408 1.00 10.30 C ATOM 275 C LEU A 69 -24.446 16.263 4.783 1.00 22.12 C ATOM 276 O LEU A 69 -23.513 16.681 5.459 1.00 74.50 O ATOM 277 CB LEU A 69 -22.927 14.833 3.434 1.00 21.23 C ATOM 278 CG LEU A 69 -22.496 14.186 2.117 1.00 15.55 C ATOM 279 CD1 LEU A 69 -21.223 13.383 2.318 1.00 34.20 C ATOM 280 CD2 LEU A 69 -23.597 13.309 1.545 1.00 24.33 C ATOM 0 H LEU A 69 -23.135 17.214 2.486 1.00 45.54 H new ATOM 0 HA LEU A 69 -25.031 15.061 3.095 1.00 10.30 H new ATOM 0 HB2 LEU A 69 -22.106 15.455 3.790 1.00 21.23 H new ATOM 0 HB3 LEU A 69 -23.069 14.041 4.169 1.00 21.23 H new ATOM 0 HG LEU A 69 -22.300 14.982 1.398 1.00 15.55 H new ATOM 0 HD11 LEU A 69 -20.927 12.928 1.373 1.00 34.20 H new ATOM 0 HD12 LEU A 69 -20.428 14.042 2.668 1.00 34.20 H new ATOM 0 HD13 LEU A 69 -21.398 12.602 3.058 1.00 34.20 H new ATOM 0 HD21 LEU A 69 -23.259 12.864 0.609 1.00 24.33 H new ATOM 0 HD22 LEU A 69 -23.839 12.519 2.256 1.00 24.33 H new ATOM 0 HD23 LEU A 69 -24.484 13.914 1.359 1.00 24.33 H new