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 X(o=0,f=-0.18) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.131 X(o=0.13,f=0.056) USER MOD Single : A 67 GLN :FLIP amide:sc= -1.38 F(o=-3.5!,f=-1.4) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.168 12.348 6.868 1.00 74.42 N ATOM 84 CA PHE A 58 -16.017 13.457 6.550 1.00 42.01 C ATOM 85 C PHE A 58 -15.237 14.775 6.458 1.00 34.20 C ATOM 86 O PHE A 58 -15.390 15.522 5.498 1.00 1.30 O ATOM 87 CB PHE A 58 -17.109 13.521 7.603 1.00 14.43 C ATOM 88 CG PHE A 58 -18.157 14.525 7.336 1.00 2.25 C ATOM 89 CD1 PHE A 58 -19.058 14.330 6.315 1.00 40.50 C ATOM 90 CD2 PHE A 58 -18.254 15.649 8.112 1.00 13.44 C ATOM 91 CE1 PHE A 58 -20.049 15.247 6.068 1.00 0.13 C ATOM 92 CE2 PHE A 58 -19.241 16.579 7.876 1.00 33.45 C ATOM 93 CZ PHE A 58 -20.141 16.376 6.849 1.00 65.35 C ATOM 0 HA PHE A 58 -16.457 13.311 5.564 1.00 42.01 H new ATOM 0 HB2 PHE A 58 -17.576 12.539 7.684 1.00 14.43 H new ATOM 0 HB3 PHE A 58 -16.653 13.738 8.569 1.00 14.43 H new ATOM 0 HD1 PHE A 58 -18.985 13.445 5.700 1.00 40.50 H new ATOM 0 HD2 PHE A 58 -17.550 15.807 8.916 1.00 13.44 H new ATOM 0 HE1 PHE A 58 -20.753 15.083 5.265 1.00 0.13 H new ATOM 0 HE2 PHE A 58 -19.311 17.464 8.492 1.00 33.45 H new ATOM 0 HZ PHE A 58 -20.917 17.103 6.659 1.00 65.35 H new ATOM 103 N ALA A 59 -14.355 15.010 7.409 1.00 42.23 N ATOM 104 CA ALA A 59 -13.584 16.254 7.451 1.00 51.12 C ATOM 105 C ALA A 59 -12.522 16.331 6.338 1.00 44.20 C ATOM 106 O ALA A 59 -11.969 17.408 6.061 1.00 13.11 O ATOM 107 CB ALA A 59 -12.944 16.438 8.817 1.00 63.25 C ATOM 0 H ALA A 59 -14.148 14.360 8.168 1.00 42.23 H new ATOM 0 HA ALA A 59 -14.286 17.069 7.274 1.00 51.12 H new ATOM 0 HB1 ALA A 59 -12.375 17.368 8.830 1.00 63.25 H new ATOM 0 HB2 ALA A 59 -13.721 16.477 9.580 1.00 63.25 H new ATOM 0 HB3 ALA A 59 -12.276 15.601 9.022 1.00 63.25 H new ATOM 113 N ASN A 60 -12.257 15.210 5.681 1.00 13.42 N ATOM 114 CA ASN A 60 -11.259 15.183 4.612 1.00 11.33 C ATOM 115 C ASN A 60 -11.924 15.404 3.275 1.00 32.34 C ATOM 116 O ASN A 60 -11.262 15.481 2.244 1.00 50.44 O ATOM 117 CB ASN A 60 -10.476 13.855 4.556 1.00 64.14 C ATOM 118 CG ASN A 60 -9.692 13.524 5.769 1.00 34.31 C ATOM 119 OD1 ASN A 60 -9.189 14.376 6.505 1.00 54.13 O ATOM 120 ND2 ASN A 60 -9.595 12.270 5.981 1.00 51.00 N ATOM 0 H ASN A 60 -12.711 14.315 5.864 1.00 13.42 H new ATOM 0 HA ASN A 60 -10.552 15.983 4.832 1.00 11.33 H new ATOM 0 HB2 ASN A 60 -11.181 13.045 4.369 1.00 64.14 H new ATOM 0 HB3 ASN A 60 -9.797 13.890 3.704 1.00 64.14 H new ATOM 0 HD21 ASN A 60 -9.081 11.928 6.793 1.00 51.00 H new ATOM 0 HD22 ASN A 60 -10.031 11.609 5.339 1.00 51.00 H new ATOM 127 N LEU A 61 -13.226 15.495 3.289 1.00 13.25 N ATOM 128 CA LEU A 61 -13.997 15.670 2.077 1.00 53.24 C ATOM 129 C LEU A 61 -14.085 17.143 1.721 1.00 5.21 C ATOM 130 O LEU A 61 -13.919 18.011 2.592 1.00 4.44 O ATOM 131 CB LEU A 61 -15.410 15.110 2.266 1.00 53.02 C ATOM 132 CG LEU A 61 -15.523 13.636 2.645 1.00 70.42 C ATOM 133 CD1 LEU A 61 -16.977 13.270 2.863 1.00 3.11 C ATOM 134 CD2 LEU A 61 -14.903 12.755 1.568 1.00 32.03 C ATOM 0 H LEU A 61 -13.788 15.450 4.139 1.00 13.25 H new ATOM 0 HA LEU A 61 -13.500 15.132 1.270 1.00 53.24 H new ATOM 0 HB2 LEU A 61 -15.908 15.698 3.037 1.00 53.02 H new ATOM 0 HB3 LEU A 61 -15.963 15.266 1.340 1.00 53.02 H new ATOM 0 HG LEU A 61 -14.976 13.469 3.573 1.00 70.42 H new ATOM 0 HD11 LEU A 61 -17.050 12.217 3.133 1.00 3.11 H new ATOM 0 HD12 LEU A 61 -17.389 13.880 3.666 1.00 3.11 H new ATOM 0 HD13 LEU A 61 -17.539 13.449 1.946 1.00 3.11 H new ATOM 0 HD21 LEU A 61 -14.994 11.708 1.857 1.00 32.03 H new ATOM 0 HD22 LEU A 61 -15.421 12.917 0.623 1.00 32.03 H new ATOM 0 HD23 LEU A 61 -13.849 13.009 1.452 1.00 32.03 H new ATOM 146 N PRO A 62 -14.339 17.457 0.449 1.00 10.33 N ATOM 147 CA PRO A 62 -14.519 18.818 0.021 1.00 25.05 C ATOM 148 C PRO A 62 -15.782 19.408 0.625 1.00 72.33 C ATOM 149 O PRO A 62 -16.704 18.675 1.051 1.00 4.22 O ATOM 150 CB PRO A 62 -14.622 18.726 -1.498 1.00 2.14 C ATOM 151 CG PRO A 62 -14.993 17.324 -1.782 1.00 22.33 C ATOM 152 CD PRO A 62 -14.461 16.508 -0.656 1.00 72.55 C ATOM 0 HA PRO A 62 -13.704 19.469 0.338 1.00 25.05 H new ATOM 0 HB2 PRO A 62 -15.372 19.417 -1.883 1.00 2.14 H new ATOM 0 HB3 PRO A 62 -13.676 18.986 -1.972 1.00 2.14 H new ATOM 0 HG2 PRO A 62 -16.075 17.218 -1.861 1.00 22.33 H new ATOM 0 HG3 PRO A 62 -14.571 16.996 -2.732 1.00 22.33 H new ATOM 0 HD2 PRO A 62 -15.135 15.689 -0.405 1.00 72.55 H new ATOM 0 HD3 PRO A 62 -13.498 16.063 -0.907 1.00 72.55 H new ATOM 160 N LEU A 63 -15.848 20.698 0.630 1.00 65.23 N ATOM 161 CA LEU A 63 -16.921 21.412 1.274 1.00 2.45 C ATOM 162 C LEU A 63 -18.266 21.128 0.659 1.00 60.53 C ATOM 163 O LEU A 63 -19.231 20.973 1.367 1.00 14.24 O ATOM 164 CB LEU A 63 -16.646 22.917 1.384 1.00 12.13 C ATOM 165 CG LEU A 63 -15.703 23.367 2.523 1.00 1.45 C ATOM 166 CD1 LEU A 63 -16.231 22.901 3.873 1.00 21.41 C ATOM 167 CD2 LEU A 63 -14.274 22.896 2.314 1.00 45.21 C ATOM 0 H LEU A 63 -15.156 21.300 0.185 1.00 65.23 H new ATOM 0 HA LEU A 63 -16.961 21.026 2.293 1.00 2.45 H new ATOM 0 HB2 LEU A 63 -16.224 23.256 0.438 1.00 12.13 H new ATOM 0 HB3 LEU A 63 -17.600 23.429 1.509 1.00 12.13 H new ATOM 0 HG LEU A 63 -15.684 24.457 2.508 1.00 1.45 H new ATOM 0 HD11 LEU A 63 -15.553 23.228 4.661 1.00 21.41 H new ATOM 0 HD12 LEU A 63 -17.219 23.328 4.044 1.00 21.41 H new ATOM 0 HD13 LEU A 63 -16.299 21.813 3.881 1.00 21.41 H new ATOM 0 HD21 LEU A 63 -13.653 23.239 3.142 1.00 45.21 H new ATOM 0 HD22 LEU A 63 -14.252 21.807 2.271 1.00 45.21 H new ATOM 0 HD23 LEU A 63 -13.890 23.304 1.379 1.00 45.21 H new ATOM 179 N TRP A 64 -18.313 20.968 -0.639 1.00 10.30 N ATOM 180 CA TRP A 64 -19.577 20.687 -1.335 1.00 51.52 C ATOM 181 C TRP A 64 -20.144 19.308 -0.969 1.00 1.13 C ATOM 182 O TRP A 64 -21.302 19.022 -1.242 1.00 75.01 O ATOM 183 CB TRP A 64 -19.412 20.846 -2.851 1.00 3.45 C ATOM 184 CG TRP A 64 -18.348 19.969 -3.457 1.00 43.11 C ATOM 185 CD1 TRP A 64 -17.058 20.311 -3.734 1.00 62.24 C ATOM 186 CD2 TRP A 64 -18.492 18.603 -3.861 1.00 40.01 C ATOM 187 NE1 TRP A 64 -16.402 19.243 -4.296 1.00 25.35 N ATOM 188 CE2 TRP A 64 -17.261 18.183 -4.378 1.00 3.10 C ATOM 189 CE3 TRP A 64 -19.548 17.703 -3.829 1.00 10.45 C ATOM 190 CZ2 TRP A 64 -17.059 16.894 -4.865 1.00 35.34 C ATOM 191 CZ3 TRP A 64 -19.352 16.432 -4.311 1.00 54.44 C ATOM 192 CH2 TRP A 64 -18.116 16.034 -4.822 1.00 13.25 C ATOM 0 H TRP A 64 -17.498 21.025 -1.250 1.00 10.30 H new ATOM 0 HA TRP A 64 -20.307 21.423 -0.997 1.00 51.52 H new ATOM 0 HB2 TRP A 64 -20.365 20.626 -3.333 1.00 3.45 H new ATOM 0 HB3 TRP A 64 -19.176 21.887 -3.071 1.00 3.45 H new ATOM 0 HD1 TRP A 64 -16.617 21.278 -3.540 1.00 62.24 H new ATOM 0 HE1 TRP A 64 -15.429 19.241 -4.603 1.00 25.35 H new ATOM 0 HE3 TRP A 64 -20.508 17.997 -3.432 1.00 10.45 H new ATOM 0 HZ2 TRP A 64 -16.102 16.588 -5.261 1.00 35.34 H new ATOM 0 HZ3 TRP A 64 -20.170 15.727 -4.294 1.00 54.44 H new ATOM 0 HH2 TRP A 64 -17.994 15.026 -5.190 1.00 13.25 H new ATOM 203 N LYS A 65 -19.318 18.446 -0.400 1.00 31.50 N ATOM 204 CA LYS A 65 -19.812 17.202 0.124 1.00 50.35 C ATOM 205 C LYS A 65 -20.401 17.462 1.480 1.00 50.43 C ATOM 206 O LYS A 65 -21.546 17.182 1.726 1.00 53.01 O ATOM 207 CB LYS A 65 -18.721 16.152 0.210 1.00 4.41 C ATOM 208 CG LYS A 65 -18.348 15.565 -1.129 1.00 30.43 C ATOM 209 CD LYS A 65 -17.326 14.493 -0.944 1.00 12.40 C ATOM 210 CE LYS A 65 -16.973 13.759 -2.237 1.00 51.41 C ATOM 211 NZ LYS A 65 -18.010 12.790 -2.650 1.00 21.45 N1+ ATOM 0 H LYS A 65 -18.314 18.590 -0.294 1.00 31.50 H new ATOM 0 HA LYS A 65 -20.572 16.809 -0.551 1.00 50.35 H new ATOM 0 HB2 LYS A 65 -17.835 16.596 0.664 1.00 4.41 H new ATOM 0 HB3 LYS A 65 -19.050 15.350 0.871 1.00 4.41 H new ATOM 0 HG2 LYS A 65 -19.233 15.156 -1.616 1.00 30.43 H new ATOM 0 HG3 LYS A 65 -17.956 16.345 -1.782 1.00 30.43 H new ATOM 0 HD2 LYS A 65 -16.420 14.933 -0.526 1.00 12.40 H new ATOM 0 HD3 LYS A 65 -17.695 13.772 -0.215 1.00 12.40 H new ATOM 0 HE2 LYS A 65 -16.826 14.488 -3.034 1.00 51.41 H new ATOM 0 HE3 LYS A 65 -16.026 13.236 -2.105 1.00 51.41 H new ATOM 0 HZ1 LYS A 65 -17.717 12.323 -3.532 1.00 21.45 H new ATOM 0 HZ2 LYS A 65 -18.134 12.076 -1.904 1.00 21.45 H new ATOM 0 HZ3 LYS A 65 -18.909 13.289 -2.805 1.00 21.45 H new ATOM 225 N GLN A 66 -19.632 18.133 2.300 1.00 13.00 N ATOM 226 CA GLN A 66 -20.003 18.429 3.693 1.00 43.42 C ATOM 227 C GLN A 66 -21.222 19.360 3.816 1.00 41.42 C ATOM 228 O GLN A 66 -22.021 19.237 4.744 1.00 43.51 O ATOM 229 CB GLN A 66 -18.814 19.001 4.456 1.00 40.13 C ATOM 230 CG GLN A 66 -17.743 17.979 4.786 1.00 15.04 C ATOM 231 CD GLN A 66 -16.593 18.590 5.541 1.00 22.13 C ATOM 232 OE1 GLN A 66 -16.626 18.695 6.764 1.00 41.12 O ATOM 233 NE2 GLN A 66 -15.545 18.920 4.842 1.00 42.13 N ATOM 0 H GLN A 66 -18.719 18.500 2.033 1.00 13.00 H new ATOM 0 HA GLN A 66 -20.296 17.479 4.139 1.00 43.42 H new ATOM 0 HB2 GLN A 66 -18.368 19.802 3.866 1.00 40.13 H new ATOM 0 HB3 GLN A 66 -19.172 19.449 5.383 1.00 40.13 H new ATOM 0 HG2 GLN A 66 -18.179 17.175 5.379 1.00 15.04 H new ATOM 0 HG3 GLN A 66 -17.374 17.530 3.864 1.00 15.04 H new ATOM 0 HE21 GLN A 66 -15.556 18.818 3.827 1.00 42.13 H new ATOM 0 HE22 GLN A 66 -14.713 19.280 5.309 1.00 42.13 H new ATOM 242 N GLN A 67 -21.348 20.284 2.893 1.00 61.40 N ATOM 243 CA GLN A 67 -22.472 21.228 2.862 1.00 63.11 C ATOM 244 C GLN A 67 -23.746 20.534 2.428 1.00 23.10 C ATOM 245 O GLN A 67 -24.850 20.946 2.770 1.00 25.44 O ATOM 246 CB GLN A 67 -22.182 22.351 1.862 1.00 34.20 C ATOM 247 CG GLN A 67 -21.025 23.249 2.233 1.00 60.34 C ATOM 248 CD GLN A 67 -20.681 24.245 1.150 1.00 42.41 C ATOM 249 OE1 GLN A 67 -19.451 24.666 1.117 1.00 55.23 O flip ATOM 250 NE2 GLN A 67 -21.531 24.651 0.374 1.00 43.30 N flip ATOM 0 H GLN A 67 -20.679 20.414 2.134 1.00 61.40 H new ATOM 0 HA GLN A 67 -22.596 21.631 3.867 1.00 63.11 H new ATOM 0 HB2 GLN A 67 -21.980 21.907 0.887 1.00 34.20 H new ATOM 0 HB3 GLN A 67 -23.078 22.963 1.754 1.00 34.20 H new ATOM 0 HG2 GLN A 67 -21.269 23.786 3.149 1.00 60.34 H new ATOM 0 HG3 GLN A 67 -20.150 22.635 2.446 1.00 60.34 H new ATOM 0 HE21 GLN A 67 -22.486 24.296 0.432 1.00 43.30 H new ATOM 0 HE22 GLN A 67 -21.287 25.345 -0.332 1.00 43.30 H new ATOM 259 N ASN A 68 -23.576 19.469 1.705 1.00 65.03 N ATOM 260 CA ASN A 68 -24.683 18.800 1.062 1.00 63.25 C ATOM 261 C ASN A 68 -25.040 17.491 1.763 1.00 74.44 C ATOM 262 O ASN A 68 -26.109 16.910 1.553 1.00 51.45 O ATOM 263 CB ASN A 68 -24.329 18.651 -0.415 1.00 53.03 C ATOM 264 CG ASN A 68 -25.359 18.004 -1.298 1.00 53.40 C ATOM 265 OD1 ASN A 68 -26.560 18.030 -1.033 1.00 34.12 O ATOM 266 ND2 ASN A 68 -24.894 17.518 -2.406 1.00 74.51 N ATOM 0 H ASN A 68 -22.669 19.033 1.540 1.00 65.03 H new ATOM 0 HA ASN A 68 -25.598 19.388 1.138 1.00 63.25 H new ATOM 0 HB2 ASN A 68 -24.114 19.642 -0.814 1.00 53.03 H new ATOM 0 HB3 ASN A 68 -23.408 18.072 -0.487 1.00 53.03 H new ATOM 0 HD21 ASN A 68 -25.533 17.135 -3.103 1.00 74.51 H new ATOM 0 HD22 ASN A 68 -23.889 17.518 -2.581 1.00 74.51 H new ATOM 273 N LEU A 69 -24.176 17.070 2.615 1.00 11.03 N ATOM 274 CA LEU A 69 -24.395 15.893 3.439 1.00 12.52 C ATOM 275 C LEU A 69 -24.981 16.328 4.760 1.00 53.43 C ATOM 276 O LEU A 69 -24.894 17.513 5.120 1.00 41.21 O ATOM 277 CB LEU A 69 -23.097 15.096 3.664 1.00 44.42 C ATOM 278 CG LEU A 69 -22.520 14.368 2.440 1.00 53.20 C ATOM 279 CD1 LEU A 69 -21.201 13.702 2.789 1.00 51.33 C ATOM 280 CD2 LEU A 69 -23.507 13.336 1.917 1.00 60.12 C ATOM 0 H LEU A 69 -23.278 17.526 2.776 1.00 11.03 H new ATOM 0 HA LEU A 69 -25.087 15.230 2.920 1.00 12.52 H new ATOM 0 HB2 LEU A 69 -22.338 15.780 4.044 1.00 44.42 H new ATOM 0 HB3 LEU A 69 -23.280 14.358 4.445 1.00 44.42 H new ATOM 0 HG LEU A 69 -22.341 15.106 1.658 1.00 53.20 H new ATOM 0 HD11 LEU A 69 -20.807 13.191 1.910 1.00 51.33 H new ATOM 0 HD12 LEU A 69 -20.488 14.457 3.119 1.00 51.33 H new ATOM 0 HD13 LEU A 69 -21.359 12.978 3.589 1.00 51.33 H new ATOM 0 HD21 LEU A 69 -23.080 12.831 1.050 1.00 60.12 H new ATOM 0 HD22 LEU A 69 -23.716 12.604 2.697 1.00 60.12 H new ATOM 0 HD23 LEU A 69 -24.433 13.832 1.628 1.00 60.12 H new