USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 9 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 15 GLN :FLIP amide:sc= 0.609 F(o=-0.041,f=0.61) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.268 4.557 2.254 1.00 99.99 N ATOM 13 CA ASP A 2 4.362 3.704 1.745 1.00 99.99 C ATOM 14 C ASP A 2 4.088 3.184 0.327 1.00 99.99 C ATOM 15 O ASP A 2 5.012 3.071 -0.479 1.00 99.99 O ATOM 16 CB ASP A 2 4.682 2.561 2.721 1.00 99.99 C ATOM 17 CG ASP A 2 3.494 1.657 3.070 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.296 0.662 2.340 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.832 1.968 4.084 1.00 99.99 O ATOM 0 HA ASP A 2 5.248 4.334 1.675 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.473 1.947 2.291 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.076 2.989 3.642 1.00 99.99 H new ATOM 21 N GLU A 3 2.815 2.889 0.059 1.00 99.99 N ATOM 22 CA GLU A 3 2.322 2.597 -1.293 1.00 99.99 C ATOM 23 C GLU A 3 1.216 3.628 -1.560 1.00 99.99 C ATOM 24 O GLU A 3 0.038 3.427 -1.247 1.00 99.99 O ATOM 25 CB GLU A 3 1.803 1.155 -1.349 1.00 99.99 C ATOM 26 CG GLU A 3 1.817 0.552 -2.756 1.00 99.99 C ATOM 27 CD GLU A 3 0.961 1.321 -3.763 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.252 1.031 -3.818 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.553 2.165 -4.470 1.00 99.99 O ATOM 0 H GLU A 3 2.091 2.845 0.776 1.00 99.99 H new ATOM 0 HA GLU A 3 3.098 2.672 -2.055 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.410 0.534 -0.691 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.784 1.129 -0.962 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.845 0.519 -3.117 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.464 -0.478 -2.704 1.00 99.99 H new ATOM 31 N ALA A 4 1.675 4.754 -2.106 1.00 99.99 N ATOM 32 CA ALA A 4 0.863 5.962 -2.337 1.00 99.99 C ATOM 33 C ALA A 4 -0.330 5.763 -3.283 1.00 99.99 C ATOM 34 O ALA A 4 -1.371 6.384 -3.070 1.00 99.99 O ATOM 35 CB ALA A 4 1.769 7.081 -2.858 1.00 99.99 C ATOM 0 H ALA A 4 2.643 4.860 -2.409 1.00 99.99 H new ATOM 0 HA ALA A 4 0.423 6.225 -1.375 1.00 99.99 H new ATOM 0 HB1 ALA A 4 1.175 7.979 -3.031 1.00 99.99 H new ATOM 0 HB2 ALA A 4 2.543 7.295 -2.121 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.234 6.767 -3.793 1.00 99.99 H new ATOM 118 N GLN A 15 1.253 -3.098 1.236 1.00 99.99 N ATOM 119 CA GLN A 15 2.514 -2.989 1.996 1.00 99.99 C ATOM 120 C GLN A 15 3.658 -3.784 1.347 1.00 99.99 C ATOM 121 O GLN A 15 4.820 -3.413 1.499 1.00 99.99 O ATOM 122 CB GLN A 15 2.351 -3.475 3.444 1.00 99.99 C ATOM 123 CG GLN A 15 1.222 -2.811 4.244 1.00 99.99 C ATOM 124 CD GLN A 15 1.284 -1.282 4.226 1.00 99.99 C ATOM 125 OE1 GLN A 15 0.462 -0.712 3.351 1.00 99.99 O flip ATOM 126 NE2 GLN A 15 2.055 -0.661 4.955 1.00 99.99 N flip ATOM 0 HA GLN A 15 2.766 -1.929 1.989 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.177 -4.551 3.430 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.291 -3.311 3.971 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.262 -3.133 3.840 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.266 -3.157 5.277 1.00 99.99 H new ATOM 0 HE21 GLN A 15 2.659 -1.164 5.605 1.00 99.99 H new ATOM 0 HE22 GLN A 15 2.090 0.357 4.910 1.00 99.99 H new ATOM 130 N VAL A 16 3.302 -4.885 0.677 1.00 99.99 N ATOM 131 CA VAL A 16 4.243 -5.775 -0.032 1.00 99.99 C ATOM 132 C VAL A 16 4.913 -5.052 -1.216 1.00 99.99 C ATOM 133 O VAL A 16 6.109 -5.241 -1.439 1.00 99.99 O ATOM 134 CB VAL A 16 3.529 -7.082 -0.451 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.405 -8.017 -1.294 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.081 -7.874 0.780 1.00 99.99 C ATOM 0 H VAL A 16 2.332 -5.194 0.608 1.00 99.99 H new ATOM 0 HA VAL A 16 5.050 -6.051 0.647 1.00 99.99 H new ATOM 0 HB VAL A 16 2.680 -6.758 -1.054 1.00 99.99 H new ATOM 0 HG11 VAL A 16 3.839 -8.912 -1.551 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.709 -7.505 -2.207 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.290 -8.299 -0.724 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.581 -8.789 0.462 1.00 99.99 H new ATOM 0 HG22 VAL A 16 3.951 -8.127 1.386 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.391 -7.270 1.370 1.00 99.99 H new ATOM 138 N ALA A 17 4.156 -4.187 -1.898 1.00 99.99 N ATOM 139 CA ALA A 17 4.634 -3.475 -3.096 1.00 99.99 C ATOM 140 C ALA A 17 5.868 -2.574 -2.869 1.00 99.99 C ATOM 141 O ALA A 17 6.727 -2.578 -3.750 1.00 99.99 O ATOM 142 CB ALA A 17 3.476 -2.738 -3.782 1.00 99.99 C ATOM 0 H ALA A 17 3.196 -3.958 -1.639 1.00 99.99 H new ATOM 0 HA ALA A 17 5.005 -4.243 -3.775 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.848 -2.218 -4.665 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.712 -3.457 -4.079 1.00 99.99 H new ATOM 0 HB3 ALA A 17 3.044 -2.015 -3.090 1.00 99.99 H new ATOM 144 N PRO A 18 5.996 -1.833 -1.752 1.00 99.99 N ATOM 145 CA PRO A 18 7.286 -1.213 -1.384 1.00 99.99 C ATOM 146 C PRO A 18 8.209 -2.148 -0.581 1.00 99.99 C ATOM 147 O PRO A 18 9.411 -2.183 -0.839 1.00 99.99 O ATOM 148 CB PRO A 18 6.914 0.051 -0.606 1.00 99.99 C ATOM 149 CG PRO A 18 5.590 -0.319 0.060 1.00 99.99 C ATOM 150 CD PRO A 18 4.905 -1.196 -0.987 1.00 99.99 C ATOM 0 HA PRO A 18 7.874 -0.985 -2.273 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.676 0.308 0.130 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.805 0.911 -1.266 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.746 -0.856 0.995 1.00 99.99 H new ATOM 0 HG3 PRO A 18 4.997 0.565 0.295 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.269 -1.945 -0.515 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.266 -0.600 -1.639 1.00 99.99 H new ATOM 151 N ALA A 19 7.620 -2.906 0.349 1.00 99.99 N ATOM 152 CA ALA A 19 8.346 -3.824 1.239 1.00 99.99 C ATOM 153 C ALA A 19 7.782 -5.245 1.097 1.00 99.99 C ATOM 154 O ALA A 19 8.361 -5.985 0.275 1.00 99.99 O ATOM 155 CB ALA A 19 8.273 -3.302 2.679 1.00 99.99 C ATOM 0 H ALA A 19 6.613 -2.901 0.509 1.00 99.99 H new ATOM 0 HA ALA A 19 9.399 -3.869 0.960 1.00 99.99 H new ATOM 0 HB1 ALA A 19 8.811 -3.982 3.340 1.00 99.99 H new ATOM 0 HB2 ALA A 19 8.726 -2.312 2.730 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.231 -3.241 2.992 1.00 99.99 H new