USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 4 SER OG : rot 110:sc= -0.485 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLY A 3 6.686 5.954 -4.093 1.00 33.31 N ATOM 58 CA GLY A 3 6.258 6.456 -5.386 1.00 2.04 C ATOM 59 C GLY A 3 7.279 6.195 -6.476 1.00 33.55 C ATOM 60 O GLY A 3 8.412 6.669 -6.401 1.00 22.43 O ATOM 0 HA2 GLY A 3 5.312 5.988 -5.659 1.00 2.04 H new ATOM 0 HA3 GLY A 3 6.074 7.528 -5.314 1.00 2.04 H new ATOM 64 N SER A 4 6.877 5.436 -7.491 1.00 11.43 N ATOM 65 CA SER A 4 7.767 5.108 -8.598 1.00 74.23 C ATOM 66 C SER A 4 7.336 5.827 -9.873 1.00 10.21 C ATOM 67 O SER A 4 6.147 6.046 -10.103 1.00 53.22 O ATOM 68 CB SER A 4 7.786 3.596 -8.834 1.00 15.32 C ATOM 69 OG SER A 4 6.711 2.962 -8.163 1.00 15.12 O ATOM 0 H SER A 4 5.941 5.037 -7.569 1.00 11.43 H new ATOM 0 HA SER A 4 8.771 5.441 -8.335 1.00 74.23 H new ATOM 0 HB2 SER A 4 7.724 3.391 -9.903 1.00 15.32 H new ATOM 0 HB3 SER A 4 8.732 3.182 -8.485 1.00 15.32 H new ATOM 0 HG SER A 4 6.059 2.640 -8.820 1.00 15.12 H new ATOM 75 N TRP A 5 8.312 6.192 -10.697 1.00 35.21 N ATOM 76 CA TRP A 5 8.034 6.887 -11.949 1.00 24.11 C ATOM 77 C TRP A 5 7.907 5.899 -13.103 1.00 73.02 C ATOM 78 O TRP A 5 6.810 5.658 -13.607 1.00 70.33 O ATOM 79 CB TRP A 5 9.140 7.901 -12.249 1.00 31.42 C ATOM 80 CG TRP A 5 9.146 8.369 -13.672 1.00 53.44 C ATOM 81 CD1 TRP A 5 8.077 8.825 -14.390 1.00 15.15 C ATOM 82 CD2 TRP A 5 10.274 8.426 -14.551 1.00 45.23 C ATOM 83 NE1 TRP A 5 8.473 9.162 -15.661 1.00 73.24 N ATOM 84 CE2 TRP A 5 9.816 8.927 -15.786 1.00 5.24 C ATOM 85 CE3 TRP A 5 11.628 8.105 -14.415 1.00 74.33 C ATOM 86 CZ2 TRP A 5 10.664 9.112 -16.874 1.00 64.14 C ATOM 87 CZ3 TRP A 5 12.468 8.288 -15.497 1.00 12.31 C ATOM 88 CH2 TRP A 5 11.984 8.789 -16.713 1.00 64.32 C ATOM 0 H TRP A 5 9.302 6.019 -10.521 1.00 35.21 H new ATOM 0 HA TRP A 5 7.086 7.414 -11.841 1.00 24.11 H new ATOM 0 HB2 TRP A 5 9.022 8.762 -11.591 1.00 31.42 H new ATOM 0 HB3 TRP A 5 10.106 7.453 -12.017 1.00 31.42 H new ATOM 0 HD1 TRP A 5 7.068 8.908 -14.013 1.00 15.15 H new ATOM 0 HE1 TRP A 5 7.865 9.528 -16.393 1.00 73.24 H new ATOM 0 HE3 TRP A 5 12.011 7.721 -13.481 1.00 74.33 H new ATOM 0 HZ2 TRP A 5 10.293 9.497 -17.812 1.00 64.14 H new ATOM 0 HZ3 TRP A 5 13.515 8.041 -15.404 1.00 12.31 H new ATOM 0 HH2 TRP A 5 12.666 8.923 -17.539 1.00 64.32 H new ATOM 99 N SER A 6 9.034 5.330 -13.517 1.00 44.12 N ATOM 100 CA SER A 6 9.048 4.371 -14.615 1.00 63.51 C ATOM 101 C SER A 6 8.101 3.208 -14.333 1.00 3.13 C ATOM 102 O SER A 6 7.362 3.127 -13.385 1.00 53.01 O ATOM 103 CB SER A 6 10.467 3.844 -14.842 1.00 54.15 C ATOM 104 OG SER A 6 10.624 3.356 -16.164 1.00 12.24 O ATOM 0 H SER A 6 9.950 5.517 -13.108 1.00 44.12 H new ATOM 0 HA SER A 6 8.709 4.883 -15.516 1.00 63.51 H new ATOM 0 HB2 SER A 6 11.188 4.640 -14.657 1.00 54.15 H new ATOM 0 HB3 SER A 6 10.681 3.048 -14.129 1.00 54.15 H new ATOM 0 HG SER A 6 11.539 3.027 -16.285 1.00 12.24 H new ATOM 142 N PHE A 9 8.789 -0.444 -9.668 1.00 64.01 N ATOM 143 CA PHE A 9 8.162 0.043 -8.445 1.00 54.34 C ATOM 144 C PHE A 9 9.213 0.501 -7.439 1.00 64.11 C ATOM 145 O PHE A 9 10.302 -0.067 -7.363 1.00 21.34 O ATOM 146 CB PHE A 9 7.288 -1.049 -7.825 1.00 55.15 C ATOM 147 CG PHE A 9 6.449 -1.787 -8.829 1.00 61.52 C ATOM 148 CD1 PHE A 9 5.803 -1.105 -9.848 1.00 22.42 C ATOM 149 CD2 PHE A 9 6.307 -3.164 -8.755 1.00 4.34 C ATOM 150 CE1 PHE A 9 5.031 -1.783 -10.772 1.00 55.32 C ATOM 151 CE2 PHE A 9 5.536 -3.846 -9.677 1.00 23.45 C ATOM 152 CZ PHE A 9 4.898 -3.155 -10.687 1.00 51.12 C ATOM 0 HA PHE A 9 7.536 0.897 -8.703 1.00 54.34 H new ATOM 0 HB2 PHE A 9 7.927 -1.762 -7.303 1.00 55.15 H new ATOM 0 HB3 PHE A 9 6.634 -0.599 -7.077 1.00 55.15 H new ATOM 0 HD1 PHE A 9 5.904 -0.032 -9.921 1.00 22.42 H new ATOM 0 HD2 PHE A 9 6.805 -3.710 -7.967 1.00 4.34 H new ATOM 0 HE1 PHE A 9 4.532 -1.240 -11.561 1.00 55.32 H new ATOM 0 HE2 PHE A 9 5.433 -4.919 -9.607 1.00 23.45 H new ATOM 0 HZ PHE A 9 4.296 -3.686 -11.409 1.00 51.12 H new ATOM 162 N GLU A 10 8.879 1.532 -6.670 1.00 13.31 N ATOM 163 CA GLU A 10 9.795 2.067 -5.669 1.00 53.24 C ATOM 164 C GLU A 10 9.233 1.882 -4.263 1.00 31.32 C ATOM 165 O GLU A 10 9.978 1.856 -3.283 1.00 12.41 O ATOM 166 CB GLU A 10 10.062 3.551 -5.932 1.00 63.30 C ATOM 167 CG GLU A 10 11.139 4.143 -5.038 1.00 33.42 C ATOM 168 CD GLU A 10 12.479 3.453 -5.204 1.00 2.42 C ATOM 169 OE1 GLU A 10 13.040 3.506 -6.318 1.00 72.43 O ATOM 170 OE2 GLU A 10 12.967 2.862 -4.218 1.00 65.11 O ATOM 0 H GLU A 10 7.981 2.014 -6.721 1.00 13.31 H new ATOM 0 HA GLU A 10 10.733 1.517 -5.742 1.00 53.24 H new ATOM 0 HB2 GLU A 10 10.355 3.680 -6.974 1.00 63.30 H new ATOM 0 HB3 GLU A 10 9.136 4.109 -5.790 1.00 63.30 H new ATOM 0 HG2 GLU A 10 11.250 5.204 -5.263 1.00 33.42 H new ATOM 0 HG3 GLU A 10 10.823 4.069 -3.997 1.00 33.42 H new ATOM 177 N VAL A 11 7.913 1.753 -4.171 1.00 60.23 N ATOM 178 CA VAL A 11 7.250 1.569 -2.886 1.00 1.12 C ATOM 179 C VAL A 11 7.884 0.427 -2.099 1.00 12.52 C ATOM 180 O VAL A 11 7.921 0.361 -0.898 1.00 72.33 O ATOM 181 CB VAL A 11 5.747 1.282 -3.065 1.00 45.41 C ATOM 182 CG1 VAL A 11 5.041 2.490 -3.663 1.00 31.52 C ATOM 183 CG2 VAL A 11 5.540 0.050 -3.932 1.00 65.31 C ATOM 0 H VAL A 11 7.282 1.773 -4.972 1.00 60.23 H new ATOM 0 HA VAL A 11 7.371 2.500 -2.332 1.00 1.12 H new ATOM 0 HB VAL A 11 5.312 1.085 -2.085 1.00 45.41 H new ATOM 0 HG11 VAL A 11 3.980 2.269 -3.782 1.00 31.52 H new ATOM 0 HG12 VAL A 11 5.161 3.347 -3.000 1.00 31.52 H new ATOM 0 HG13 VAL A 11 5.475 2.721 -4.636 1.00 31.52 H new ATOM 0 HG21 VAL A 11 4.473 -0.138 -4.048 1.00 65.31 H new ATOM 0 HG22 VAL A 11 5.988 0.215 -4.912 1.00 65.31 H new ATOM 0 HG23 VAL A 11 6.011 -0.811 -3.458 1.00 65.31 H new