USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 7 ASN : amide:sc= -0.351 K(o=-0.35,f=-3.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.472 5.057 -2.025 1.00 0.00 N ATOM 68 CA PRO A 5 -8.073 5.356 -3.431 1.00 0.00 C ATOM 69 C PRO A 5 -6.670 4.836 -3.768 1.00 0.00 C ATOM 70 O PRO A 5 -5.796 4.784 -2.925 1.00 0.00 O ATOM 71 CB PRO A 5 -8.102 6.883 -3.499 1.00 0.00 C ATOM 72 CG PRO A 5 -7.886 7.352 -2.097 1.00 0.00 C ATOM 73 CD PRO A 5 -8.399 6.249 -1.167 1.00 0.00 C ATOM 0 HA PRO A 5 -8.736 4.871 -4.147 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.324 7.261 -4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.055 7.240 -3.889 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.829 7.548 -1.915 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.419 8.286 -1.917 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.725 6.093 -0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.375 6.501 -0.751 1.00 0.00 H new ATOM 81 N GLU A 6 -6.453 4.452 -4.997 1.00 0.00 N ATOM 82 CA GLU A 6 -5.119 3.937 -5.396 1.00 0.00 C ATOM 83 C GLU A 6 -4.115 5.092 -5.440 1.00 0.00 C ATOM 84 O GLU A 6 -3.463 5.323 -6.439 1.00 0.00 O ATOM 85 CB GLU A 6 -5.210 3.286 -6.779 1.00 0.00 C ATOM 86 CG GLU A 6 -6.309 3.965 -7.599 1.00 0.00 C ATOM 87 CD GLU A 6 -6.077 5.478 -7.611 1.00 0.00 C ATOM 88 OE1 GLU A 6 -6.125 6.075 -6.548 1.00 0.00 O ATOM 89 OE2 GLU A 6 -5.855 6.013 -8.685 1.00 0.00 O ATOM 0 H GLU A 6 -7.148 4.474 -5.743 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.788 3.196 -4.669 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.254 3.371 -7.295 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.424 2.222 -6.677 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.308 3.578 -8.618 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.287 3.740 -7.173 1.00 0.00 H new ATOM 96 N ASN A 7 -3.984 5.816 -4.363 1.00 0.00 N ATOM 97 CA ASN A 7 -3.025 6.948 -4.333 1.00 0.00 C ATOM 98 C ASN A 7 -2.715 7.319 -2.881 1.00 0.00 C ATOM 99 O ASN A 7 -2.733 8.474 -2.504 1.00 0.00 O ATOM 100 CB ASN A 7 -3.625 8.154 -5.062 1.00 0.00 C ATOM 101 CG ASN A 7 -2.592 8.755 -6.002 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.437 8.379 -5.990 1.00 0.00 O ATOM 103 ND2 ASN A 7 -2.971 9.685 -6.823 1.00 0.00 N ATOM 0 H ASN A 7 -4.505 5.669 -3.499 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.102 6.653 -4.833 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.507 7.848 -5.624 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.951 8.902 -4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.298 10.105 -7.464 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.942 9.996 -6.828 1.00 0.00 H new ATOM 110 N TYR A 8 -2.430 6.343 -2.067 1.00 0.00 N ATOM 111 CA TYR A 8 -2.115 6.617 -0.636 1.00 0.00 C ATOM 112 C TYR A 8 -1.360 5.416 -0.065 1.00 0.00 C ATOM 113 O TYR A 8 -0.333 5.555 0.570 1.00 0.00 O ATOM 114 CB TYR A 8 -3.422 6.835 0.139 1.00 0.00 C ATOM 115 CG TYR A 8 -3.277 6.327 1.555 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.623 7.108 2.516 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.800 5.077 1.907 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.492 6.637 3.830 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.669 4.607 3.219 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.015 5.386 4.181 1.00 0.00 C ATOM 121 OH TYR A 8 -2.886 4.923 5.475 1.00 0.00 O ATOM 0 H TYR A 8 -2.401 5.359 -2.333 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.499 7.512 -0.548 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.676 7.895 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.241 6.316 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.220 8.073 2.245 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.305 4.475 1.166 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.988 7.239 4.572 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.073 3.643 3.489 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.304 4.040 5.550 1.00 0.00 H new ATOM 131 N PHE A 9 -1.860 4.238 -0.301 1.00 0.00 N ATOM 132 CA PHE A 9 -1.180 3.015 0.207 1.00 0.00 C ATOM 133 C PHE A 9 -0.509 2.304 -0.963 1.00 0.00 C ATOM 134 O PHE A 9 -0.328 2.867 -2.025 1.00 0.00 O ATOM 135 CB PHE A 9 -2.217 2.079 0.844 1.00 0.00 C ATOM 136 CG PHE A 9 -2.790 1.151 -0.207 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.387 1.680 -1.359 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.722 -0.237 -0.030 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.917 0.822 -2.331 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.252 -1.094 -1.003 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.849 -0.564 -2.153 1.00 0.00 C ATOM 0 H PHE A 9 -2.717 4.068 -0.828 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.435 3.289 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.754 1.498 1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.016 2.664 1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.439 2.750 -1.498 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.261 -0.646 0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.378 1.230 -3.218 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.200 -2.164 -0.866 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.257 -1.225 -2.903 1.00 0.00 H new ATOM 151 N SER A 10 -0.164 1.067 -0.787 1.00 0.00 N ATOM 152 CA SER A 10 0.467 0.316 -1.900 1.00 0.00 C ATOM 153 C SER A 10 -0.644 -0.108 -2.858 1.00 0.00 C ATOM 154 O SER A 10 -1.363 -1.050 -2.609 1.00 0.00 O ATOM 155 CB SER A 10 1.178 -0.922 -1.351 1.00 0.00 C ATOM 156 OG SER A 10 2.476 -1.012 -1.923 1.00 0.00 O ATOM 0 H SER A 10 -0.291 0.542 0.078 1.00 0.00 H new ATOM 0 HA SER A 10 1.201 0.936 -2.414 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.250 -0.862 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.603 -1.818 -1.583 1.00 0.00 H new ATOM 0 HG SER A 10 2.934 -1.804 -1.571 1.00 0.00 H new ATOM 162 N GLU A 11 -0.817 0.610 -3.933 1.00 0.00 N ATOM 163 CA GLU A 11 -1.904 0.276 -4.883 1.00 0.00 C ATOM 164 C GLU A 11 -1.433 -0.775 -5.891 1.00 0.00 C ATOM 165 O GLU A 11 -1.684 -0.672 -7.076 1.00 0.00 O ATOM 166 CB GLU A 11 -2.355 1.551 -5.611 1.00 0.00 C ATOM 167 CG GLU A 11 -1.213 2.103 -6.474 1.00 0.00 C ATOM 168 CD GLU A 11 -0.066 2.569 -5.578 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.327 3.325 -4.657 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.057 2.161 -5.827 1.00 0.00 O ATOM 0 H GLU A 11 -0.248 1.416 -4.192 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.746 -0.139 -4.329 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.221 1.334 -6.237 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.667 2.302 -4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.860 1.334 -7.162 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.573 2.933 -7.081 1.00 0.00 H new ATOM 177 N ARG A 12 -0.767 -1.798 -5.431 1.00 0.00 N ATOM 178 CA ARG A 12 -0.300 -2.854 -6.361 1.00 0.00 C ATOM 179 C ARG A 12 -1.044 -4.164 -6.083 1.00 0.00 C ATOM 180 O ARG A 12 -1.469 -4.848 -6.993 1.00 0.00 O ATOM 181 CB ARG A 12 1.209 -3.072 -6.205 1.00 0.00 C ATOM 182 CG ARG A 12 1.849 -1.834 -5.576 1.00 0.00 C ATOM 183 CD ARG A 12 3.300 -1.718 -6.047 1.00 0.00 C ATOM 184 NE ARG A 12 4.117 -1.060 -4.990 1.00 0.00 N ATOM 185 CZ ARG A 12 4.904 -0.066 -5.298 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.886 -0.246 -6.139 1.00 0.00 N ATOM 187 NH2 ARG A 12 4.708 1.110 -4.768 1.00 0.00 N ATOM 0 H ARG A 12 -0.528 -1.945 -4.450 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.506 -2.534 -7.382 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.397 -3.946 -5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.659 -3.271 -7.177 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.291 -0.940 -5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.812 -1.905 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.701 -2.707 -6.268 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.348 -1.141 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 12 4.061 -1.386 -4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.039 -1.164 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.501 0.532 -6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.939 1.252 -4.113 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.323 1.887 -5.009 1.00 0.00 H new