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= -0.517 K(o=-0.52,f=-2.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 50:sc= 0.337 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.174 5.304 -4.329 1.00 0.00 N ATOM 68 CA PRO A 5 -7.457 4.927 -5.584 1.00 0.00 C ATOM 69 C PRO A 5 -5.944 4.805 -5.375 1.00 0.00 C ATOM 70 O PRO A 5 -5.451 4.885 -4.268 1.00 0.00 O ATOM 71 CB PRO A 5 -7.764 6.079 -6.540 1.00 0.00 C ATOM 72 CG PRO A 5 -8.055 7.254 -5.665 1.00 0.00 C ATOM 73 CD PRO A 5 -8.634 6.701 -4.363 1.00 0.00 C ATOM 0 HA PRO A 5 -7.779 3.953 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.919 6.279 -7.198 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.616 5.844 -7.178 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.148 7.827 -5.472 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.762 7.929 -6.147 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.275 7.260 -3.499 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.722 6.762 -4.353 1.00 0.00 H new ATOM 81 N GLU A 6 -5.202 4.609 -6.434 1.00 0.00 N ATOM 82 CA GLU A 6 -3.729 4.482 -6.298 1.00 0.00 C ATOM 83 C GLU A 6 -3.140 5.830 -5.881 1.00 0.00 C ATOM 84 O GLU A 6 -2.450 6.476 -6.643 1.00 0.00 O ATOM 85 CB GLU A 6 -3.112 4.055 -7.635 1.00 0.00 C ATOM 86 CG GLU A 6 -4.045 3.080 -8.359 1.00 0.00 C ATOM 87 CD GLU A 6 -4.615 3.750 -9.610 1.00 0.00 C ATOM 88 OE1 GLU A 6 -3.840 4.051 -10.502 1.00 0.00 O ATOM 89 OE2 GLU A 6 -5.818 3.952 -9.654 1.00 0.00 O ATOM 0 H GLU A 6 -5.558 4.532 -7.387 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.505 3.729 -5.542 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.935 4.931 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.144 3.584 -7.464 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.501 2.176 -8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.855 2.775 -7.696 1.00 0.00 H new ATOM 96 N ASN A 7 -3.405 6.260 -4.678 1.00 0.00 N ATOM 97 CA ASN A 7 -2.859 7.560 -4.219 1.00 0.00 C ATOM 98 C ASN A 7 -2.823 7.586 -2.692 1.00 0.00 C ATOM 99 O ASN A 7 -3.167 8.569 -2.067 1.00 0.00 O ATOM 100 CB ASN A 7 -3.740 8.698 -4.739 1.00 0.00 C ATOM 101 CG ASN A 7 -3.079 10.036 -4.451 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.965 10.096 -3.970 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.733 11.121 -4.732 1.00 0.00 N ATOM 0 H ASN A 7 -3.977 5.764 -3.995 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.847 7.688 -4.604 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.900 8.585 -5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.720 8.657 -4.264 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.312 12.032 -4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.668 11.063 -5.136 1.00 0.00 H new ATOM 110 N TYR A 8 -2.401 6.510 -2.093 1.00 0.00 N ATOM 111 CA TYR A 8 -2.330 6.460 -0.606 1.00 0.00 C ATOM 112 C TYR A 8 -1.392 5.329 -0.181 1.00 0.00 C ATOM 113 O TYR A 8 -0.272 5.559 0.230 1.00 0.00 O ATOM 114 CB TYR A 8 -3.725 6.208 -0.031 1.00 0.00 C ATOM 115 CG TYR A 8 -3.659 6.258 1.477 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.406 7.474 2.125 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.845 5.091 2.225 1.00 0.00 C ATOM 118 CE1 TYR A 8 -3.342 7.520 3.523 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.779 5.137 3.623 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.528 6.352 4.272 1.00 0.00 C ATOM 121 OH TYR A 8 -3.463 6.398 5.649 1.00 0.00 O ATOM 0 H TYR A 8 -2.101 5.660 -2.570 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.952 7.411 -0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.424 6.958 -0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.096 5.237 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.261 8.375 1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.040 4.154 1.724 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.149 8.457 4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.922 4.236 4.200 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.616 5.501 6.014 1.00 0.00 H new ATOM 131 N PHE A 9 -1.843 4.109 -0.277 1.00 0.00 N ATOM 132 CA PHE A 9 -0.983 2.959 0.120 1.00 0.00 C ATOM 133 C PHE A 9 -0.530 2.205 -1.127 1.00 0.00 C ATOM 134 O PHE A 9 -0.571 2.716 -2.228 1.00 0.00 O ATOM 135 CB PHE A 9 -1.776 2.017 1.033 1.00 0.00 C ATOM 136 CG PHE A 9 -2.565 1.035 0.201 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.538 1.496 -0.693 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.328 -0.340 0.327 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.273 0.584 -1.461 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.063 -1.252 -0.440 1.00 0.00 C ATOM 141 CZ PHE A 9 -4.035 -0.789 -1.334 1.00 0.00 C ATOM 0 H PHE A 9 -2.772 3.858 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.108 3.328 0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.096 1.481 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.450 2.593 1.667 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.722 2.556 -0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.577 -0.697 1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.023 0.940 -2.151 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.880 -2.312 -0.342 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.602 -1.492 -1.926 1.00 0.00 H new ATOM 151 N SER A 10 -0.091 0.994 -0.956 1.00 0.00 N ATOM 152 CA SER A 10 0.378 0.191 -2.120 1.00 0.00 C ATOM 153 C SER A 10 -0.833 -0.367 -2.875 1.00 0.00 C ATOM 154 O SER A 10 -1.339 -1.425 -2.556 1.00 0.00 O ATOM 155 CB SER A 10 1.241 -0.964 -1.609 1.00 0.00 C ATOM 156 OG SER A 10 0.872 -1.266 -0.270 1.00 0.00 O ATOM 0 H SER A 10 -0.035 0.520 -0.055 1.00 0.00 H new ATOM 0 HA SER A 10 0.963 0.818 -2.793 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.108 -1.841 -2.242 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.296 -0.694 -1.656 1.00 0.00 H new ATOM 0 HG SER A 10 -0.101 -1.370 -0.214 1.00 0.00 H new ATOM 162 N GLU A 11 -1.310 0.338 -3.869 1.00 0.00 N ATOM 163 CA GLU A 11 -2.490 -0.151 -4.624 1.00 0.00 C ATOM 164 C GLU A 11 -2.043 -1.132 -5.705 1.00 0.00 C ATOM 165 O GLU A 11 -2.693 -1.317 -6.713 1.00 0.00 O ATOM 166 CB GLU A 11 -3.234 1.036 -5.250 1.00 0.00 C ATOM 167 CG GLU A 11 -4.539 0.570 -5.912 1.00 0.00 C ATOM 168 CD GLU A 11 -5.233 -0.477 -5.038 1.00 0.00 C ATOM 169 OE1 GLU A 11 -4.836 -1.629 -5.101 1.00 0.00 O ATOM 170 OE2 GLU A 11 -6.149 -0.109 -4.320 1.00 0.00 O ATOM 0 H GLU A 11 -0.930 1.230 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.166 -0.668 -3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.454 1.779 -4.483 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.598 1.521 -5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.201 1.422 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.326 0.150 -6.895 1.00 0.00 H new ATOM 177 N ARG A 12 -0.948 -1.782 -5.472 1.00 0.00 N ATOM 178 CA ARG A 12 -0.441 -2.788 -6.437 1.00 0.00 C ATOM 179 C ARG A 12 0.561 -3.694 -5.718 1.00 0.00 C ATOM 180 O ARG A 12 0.430 -4.902 -5.727 1.00 0.00 O ATOM 181 CB ARG A 12 0.214 -2.108 -7.646 1.00 0.00 C ATOM 182 CG ARG A 12 -0.532 -2.507 -8.922 1.00 0.00 C ATOM 183 CD ARG A 12 0.293 -2.101 -10.146 1.00 0.00 C ATOM 184 NE ARG A 12 0.219 -0.624 -10.327 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.248 -0.124 -11.438 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.164 -0.765 -12.110 1.00 0.00 N ATOM 187 NH2 ARG A 12 0.203 1.019 -11.877 1.00 0.00 N ATOM 0 H ARG A 12 -0.371 -1.658 -4.640 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.274 -3.384 -6.811 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.193 -1.025 -7.523 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.262 -2.400 -7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.709 -3.582 -8.931 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.508 -2.023 -8.951 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.330 -2.411 -10.018 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.083 -2.606 -11.035 1.00 0.00 H new ATOM 0 HE ARG A 12 0.534 -0.003 -9.582 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.516 -1.659 -11.767 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.528 -0.373 -12.978 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.920 1.520 -11.352 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.161 1.411 -12.745 1.00 0.00 H new