USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.014) USER MOD Single : A 14 SER OG : rot -48:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 2 22.555 1.049 -6.664 1.00 0.00 N ATOM 8 CA ALA A 2 23.979 0.762 -6.497 1.00 0.00 C ATOM 9 C ALA A 2 24.519 1.378 -5.207 1.00 0.00 C ATOM 10 O ALA A 2 24.879 0.658 -4.274 1.00 0.00 O ATOM 11 CB ALA A 2 24.766 1.264 -7.701 1.00 0.00 C ATOM 0 HA ALA A 2 24.100 -0.319 -6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.824 1.043 -7.562 1.00 0.00 H new ATOM 0 HB2 ALA A 2 24.407 0.768 -8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 2 24.630 2.341 -7.801 1.00 0.00 H new ATOM 17 N TYR A 3 24.573 2.712 -5.160 1.00 0.00 N ATOM 18 CA TYR A 3 25.067 3.421 -3.981 1.00 0.00 C ATOM 19 C TYR A 3 24.146 3.199 -2.781 1.00 0.00 C ATOM 20 O TYR A 3 24.617 3.009 -1.657 1.00 0.00 O ATOM 21 CB TYR A 3 25.198 4.918 -4.268 1.00 0.00 C ATOM 22 CG TYR A 3 25.952 5.675 -3.198 1.00 0.00 C ATOM 23 CD1 TYR A 3 27.318 5.897 -3.309 1.00 0.00 C ATOM 24 CD2 TYR A 3 25.295 6.166 -2.076 1.00 0.00 C ATOM 25 CE1 TYR A 3 28.010 6.588 -2.332 1.00 0.00 C ATOM 26 CE2 TYR A 3 25.980 6.857 -1.096 1.00 0.00 C ATOM 27 CZ TYR A 3 27.336 7.065 -1.228 1.00 0.00 C ATOM 28 OH TYR A 3 28.023 7.752 -0.254 1.00 0.00 O ATOM 0 H TYR A 3 24.281 3.320 -5.925 1.00 0.00 H new ATOM 0 HA TYR A 3 26.051 3.020 -3.740 1.00 0.00 H new ATOM 0 HB2 TYR A 3 25.705 5.053 -5.223 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.202 5.348 -4.372 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.848 5.524 -4.173 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.233 6.005 -1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.072 6.753 -2.433 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.455 7.233 -0.230 1.00 0.00 H new ATOM 0 HH TYR A 3 27.403 8.021 0.456 1.00 0.00 H new ATOM 38 N ALA A 4 22.833 3.219 -3.025 1.00 0.00 N ATOM 39 CA ALA A 4 21.849 3.012 -1.965 1.00 0.00 C ATOM 40 C ALA A 4 22.027 1.640 -1.316 1.00 0.00 C ATOM 41 O ALA A 4 21.948 1.511 -0.092 1.00 0.00 O ATOM 42 CB ALA A 4 20.439 3.167 -2.516 1.00 0.00 C ATOM 0 H ALA A 4 22.429 3.377 -3.948 1.00 0.00 H new ATOM 0 HA ALA A 4 22.007 3.770 -1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 4 19.716 3.010 -1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.316 4.170 -2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.273 2.432 -3.304 1.00 0.00 H new ATOM 48 N GLN A 5 22.282 0.621 -2.142 1.00 0.00 N ATOM 49 CA GLN A 5 22.488 -0.739 -1.646 1.00 0.00 C ATOM 50 C GLN A 5 23.763 -0.816 -0.805 1.00 0.00 C ATOM 51 O GLN A 5 23.800 -1.506 0.213 1.00 0.00 O ATOM 52 CB GLN A 5 22.567 -1.732 -2.811 1.00 0.00 C ATOM 53 CG GLN A 5 21.753 -2.997 -2.586 1.00 0.00 C ATOM 54 CD GLN A 5 22.537 -4.076 -1.860 1.00 0.00 C ATOM 55 OE1 GLN A 5 22.672 -4.042 -0.637 1.00 0.00 O ATOM 56 NE2 GLN A 5 23.056 -5.043 -2.611 1.00 0.00 N ATOM 0 H GLN A 5 22.350 0.714 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 5 21.637 -1.004 -1.018 1.00 0.00 H new ATOM 0 HB2 GLN A 5 22.218 -1.242 -3.720 1.00 0.00 H new ATOM 0 HB3 GLN A 5 23.609 -2.005 -2.976 1.00 0.00 H new ATOM 0 HG2 GLN A 5 20.860 -2.752 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.416 -3.383 -3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.920 -5.032 -3.622 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.590 -5.795 -2.176 1.00 0.00 H new ATOM 65 N TRP A 6 24.799 -0.089 -1.237 1.00 0.00 N ATOM 66 CA TRP A 6 26.079 -0.054 -0.525 1.00 0.00 C ATOM 67 C TRP A 6 25.872 0.351 0.937 1.00 0.00 C ATOM 68 O TRP A 6 26.457 -0.248 1.842 1.00 0.00 O ATOM 69 CB TRP A 6 27.041 0.920 -1.222 1.00 0.00 C ATOM 70 CG TRP A 6 28.300 1.193 -0.454 1.00 0.00 C ATOM 71 CD1 TRP A 6 29.347 0.337 -0.256 1.00 0.00 C ATOM 72 CD2 TRP A 6 28.648 2.410 0.218 1.00 0.00 C ATOM 73 NE1 TRP A 6 30.317 0.946 0.499 1.00 0.00 N ATOM 74 CE2 TRP A 6 29.913 2.218 0.803 1.00 0.00 C ATOM 75 CE3 TRP A 6 28.011 3.644 0.382 1.00 0.00 C ATOM 76 CZ2 TRP A 6 30.553 3.211 1.538 1.00 0.00 C ATOM 77 CZ3 TRP A 6 28.649 4.630 1.114 1.00 0.00 C ATOM 78 CH2 TRP A 6 29.908 4.407 1.683 1.00 0.00 C ATOM 0 H TRP A 6 24.775 0.485 -2.080 1.00 0.00 H new ATOM 0 HA TRP A 6 26.516 -1.052 -0.542 1.00 0.00 H new ATOM 0 HB2 TRP A 6 27.305 0.516 -2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 6 26.523 1.863 -1.396 1.00 0.00 H new ATOM 0 HD1 TRP A 6 29.403 -0.672 -0.638 1.00 0.00 H new ATOM 0 HE1 TRP A 6 31.198 0.520 0.787 1.00 0.00 H new ATOM 0 HE3 TRP A 6 27.040 3.824 -0.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 31.525 3.043 1.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 28.167 5.587 1.248 1.00 0.00 H new ATOM 0 HH2 TRP A 6 30.380 5.197 2.249 1.00 0.00 H new ATOM 89 N LEU A 7 25.027 1.362 1.157 1.00 0.00 N ATOM 90 CA LEU A 7 24.730 1.838 2.509 1.00 0.00 C ATOM 91 C LEU A 7 24.002 0.763 3.315 1.00 0.00 C ATOM 92 O LEU A 7 24.253 0.600 4.511 1.00 0.00 O ATOM 93 CB LEU A 7 23.878 3.110 2.456 1.00 0.00 C ATOM 94 CG LEU A 7 24.606 4.366 1.970 1.00 0.00 C ATOM 95 CD1 LEU A 7 23.629 5.521 1.820 1.00 0.00 C ATOM 96 CD2 LEU A 7 25.732 4.737 2.926 1.00 0.00 C ATOM 0 H LEU A 7 24.538 1.865 0.417 1.00 0.00 H new ATOM 0 HA LEU A 7 25.676 2.064 3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 7 23.025 2.929 1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 7 23.481 3.303 3.452 1.00 0.00 H new ATOM 0 HG LEU A 7 25.043 4.155 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.163 6.406 1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 7 22.859 5.255 1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.164 5.731 2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.237 5.632 2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.320 4.929 3.917 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.446 3.915 2.983 1.00 0.00 H new ATOM 108 N ALA A 8 23.103 0.031 2.649 1.00 0.00 N ATOM 109 CA ALA A 8 22.337 -1.036 3.293 1.00 0.00 C ATOM 110 C ALA A 8 23.258 -2.120 3.857 1.00 0.00 C ATOM 111 O ALA A 8 22.983 -2.683 4.918 1.00 0.00 O ATOM 112 CB ALA A 8 21.344 -1.642 2.311 1.00 0.00 C ATOM 0 H ALA A 8 22.889 0.160 1.660 1.00 0.00 H new ATOM 0 HA ALA A 8 21.787 -0.598 4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.782 -2.434 2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 8 20.656 -0.870 1.966 1.00 0.00 H new ATOM 0 HB3 ALA A 8 21.882 -2.056 1.458 1.00 0.00 H new ATOM 118 N ASP A 9 24.352 -2.404 3.143 1.00 0.00 N ATOM 119 CA ASP A 9 25.314 -3.419 3.580 1.00 0.00 C ATOM 120 C ASP A 9 26.129 -2.941 4.790 1.00 0.00 C ATOM 121 O ASP A 9 26.780 -3.747 5.458 1.00 0.00 O ATOM 122 CB ASP A 9 26.259 -3.797 2.431 1.00 0.00 C ATOM 123 CG ASP A 9 25.516 -4.231 1.179 1.00 0.00 C ATOM 124 OD1 ASP A 9 24.744 -5.211 1.253 1.00 0.00 O ATOM 125 OD2 ASP A 9 25.709 -3.592 0.123 1.00 0.00 O ATOM 0 H ASP A 9 24.592 -1.947 2.263 1.00 0.00 H new ATOM 0 HA ASP A 9 24.745 -4.299 3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 9 26.895 -2.944 2.194 1.00 0.00 H new ATOM 0 HB3 ASP A 9 26.916 -4.604 2.757 1.00 0.00 H new ATOM 140 N GLY A 11 27.983 0.204 4.454 1.00 0.00 N ATOM 141 CA GLY A 11 28.843 1.259 3.946 1.00 0.00 C ATOM 142 C GLY A 11 30.296 1.062 4.344 1.00 0.00 C ATOM 143 O GLY A 11 30.852 -0.019 4.143 1.00 0.00 O ATOM 0 HA2 GLY A 11 28.768 1.294 2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 11 28.494 2.221 4.320 1.00 0.00 H new ATOM 147 N PRO A 12 30.943 2.097 4.915 1.00 0.00 N ATOM 148 CA PRO A 12 32.349 2.020 5.341 1.00 0.00 C ATOM 149 C PRO A 12 32.586 0.983 6.446 1.00 0.00 C ATOM 150 O PRO A 12 33.698 0.474 6.593 1.00 0.00 O ATOM 151 CB PRO A 12 32.654 3.430 5.868 1.00 0.00 C ATOM 152 CG PRO A 12 31.575 4.298 5.313 1.00 0.00 C ATOM 153 CD PRO A 12 30.363 3.423 5.186 1.00 0.00 C ATOM 0 HA PRO A 12 32.990 1.707 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 12 32.655 3.451 6.958 1.00 0.00 H new ATOM 0 HB3 PRO A 12 33.638 3.768 5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 12 31.378 5.144 5.971 1.00 0.00 H new ATOM 0 HG3 PRO A 12 31.863 4.708 4.345 1.00 0.00 H new ATOM 0 HD2 PRO A 12 29.766 3.424 6.098 1.00 0.00 H new ATOM 0 HD3 PRO A 12 29.710 3.752 4.377 1.00 0.00 H new ATOM 161 N ALA A 13 31.541 0.680 7.224 1.00 0.00 N ATOM 162 CA ALA A 13 31.647 -0.288 8.317 1.00 0.00 C ATOM 163 C ALA A 13 31.843 -1.714 7.803 1.00 0.00 C ATOM 164 O ALA A 13 32.621 -2.480 8.374 1.00 0.00 O ATOM 165 CB ALA A 13 30.419 -0.211 9.216 1.00 0.00 C ATOM 0 H ALA A 13 30.614 1.092 7.116 1.00 0.00 H new ATOM 0 HA ALA A 13 32.531 -0.027 8.898 1.00 0.00 H new ATOM 0 HB1 ALA A 13 30.513 -0.937 10.024 1.00 0.00 H new ATOM 0 HB2 ALA A 13 30.338 0.791 9.637 1.00 0.00 H new ATOM 0 HB3 ALA A 13 29.526 -0.432 8.632 1.00 0.00 H new ATOM 171 N SER A 14 31.135 -2.070 6.727 1.00 0.00 N ATOM 172 CA SER A 14 31.241 -3.412 6.149 1.00 0.00 C ATOM 173 C SER A 14 32.635 -3.670 5.572 1.00 0.00 C ATOM 174 O SER A 14 33.072 -4.819 5.490 1.00 0.00 O ATOM 175 CB SER A 14 30.181 -3.613 5.060 1.00 0.00 C ATOM 176 OG SER A 14 30.366 -2.707 3.985 1.00 0.00 O ATOM 0 H SER A 14 30.486 -1.451 6.241 1.00 0.00 H new ATOM 0 HA SER A 14 31.070 -4.128 6.953 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.229 -4.636 4.688 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.188 -3.475 5.487 1.00 0.00 H new ATOM 0 HG SER A 14 30.490 -1.801 4.338 1.00 0.00 H new ATOM 208 N PRO A 17 34.170 -0.825 -0.784 1.00 0.00 N ATOM 209 CA PRO A 17 34.263 0.458 -1.490 1.00 0.00 C ATOM 210 C PRO A 17 32.950 0.848 -2.172 1.00 0.00 C ATOM 211 O PRO A 17 32.387 0.068 -2.944 1.00 0.00 O ATOM 212 CB PRO A 17 35.356 0.214 -2.534 1.00 0.00 C ATOM 213 CG PRO A 17 35.344 -1.257 -2.766 1.00 0.00 C ATOM 214 CD PRO A 17 34.945 -1.885 -1.459 1.00 0.00 C ATOM 0 HA PRO A 17 34.482 1.280 -0.808 1.00 0.00 H new ATOM 0 HB2 PRO A 17 35.152 0.761 -3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 17 36.329 0.549 -2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 17 34.640 -1.521 -3.555 1.00 0.00 H new ATOM 0 HG3 PRO A 17 36.326 -1.609 -3.083 1.00 0.00 H new ATOM 0 HD2 PRO A 17 34.346 -2.783 -1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 17 35.816 -2.179 -0.873 1.00 0.00 H new ATOM 222 N PRO A 18 32.445 2.069 -1.895 1.00 0.00 N ATOM 223 CA PRO A 18 31.195 2.570 -2.486 1.00 0.00 C ATOM 224 C PRO A 18 31.235 2.559 -4.014 1.00 0.00 C ATOM 225 O PRO A 18 32.243 2.932 -4.617 1.00 0.00 O ATOM 226 CB PRO A 18 31.094 4.013 -1.965 1.00 0.00 C ATOM 227 CG PRO A 18 32.457 4.349 -1.465 1.00 0.00 C ATOM 228 CD PRO A 18 33.051 3.056 -0.990 1.00 0.00 C ATOM 0 HA PRO A 18 30.342 1.948 -2.214 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.786 4.696 -2.757 1.00 0.00 H new ATOM 0 HB3 PRO A 18 30.353 4.093 -1.170 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.065 4.791 -2.255 1.00 0.00 H new ATOM 0 HG3 PRO A 18 32.408 5.077 -0.655 1.00 0.00 H new ATOM 0 HD2 PRO A 18 34.138 3.059 -1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.803 2.855 0.052 1.00 0.00 H new ATOM 236 N PRO A 19 30.136 2.128 -4.667 1.00 0.00 N ATOM 237 CA PRO A 19 30.060 2.071 -6.130 1.00 0.00 C ATOM 238 C PRO A 19 29.954 3.460 -6.760 1.00 0.00 C ATOM 239 O PRO A 19 28.975 4.177 -6.545 1.00 0.00 O ATOM 240 CB PRO A 19 28.789 1.258 -6.390 1.00 0.00 C ATOM 241 CG PRO A 19 27.940 1.490 -5.188 1.00 0.00 C ATOM 242 CD PRO A 19 28.886 1.665 -4.031 1.00 0.00 C ATOM 0 HA PRO A 19 30.955 1.631 -6.569 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.287 1.588 -7.299 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.015 0.199 -6.517 1.00 0.00 H new ATOM 0 HG2 PRO A 19 27.316 2.374 -5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 19 27.269 0.648 -5.018 1.00 0.00 H new ATOM 0 HD2 PRO A 19 28.509 2.393 -3.312 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.034 0.730 -3.490 1.00 0.00 H new