USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=0 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 : amide:sc= -0.0102 X(o=-0.01,f=0.22) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.518 4.078 2.724 1.00 99.99 N ATOM 13 CA ASP A 2 4.528 3.236 2.041 1.00 99.99 C ATOM 14 C ASP A 2 4.219 2.998 0.551 1.00 99.99 C ATOM 15 O ASP A 2 5.110 3.087 -0.288 1.00 99.99 O ATOM 16 CB ASP A 2 4.785 1.909 2.780 1.00 99.99 C ATOM 17 CG ASP A 2 3.524 1.066 2.994 1.00 99.99 C ATOM 18 OD1 ASP A 2 3.194 0.291 2.073 1.00 99.99 O ATOM 19 OD2 ASP A 2 2.793 1.420 3.942 1.00 99.99 O ATOM 0 HA ASP A 2 5.452 3.814 2.076 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.510 1.324 2.215 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.235 2.125 3.749 1.00 99.99 H new ATOM 21 N GLU A 3 2.927 2.849 0.250 1.00 99.99 N ATOM 22 CA GLU A 3 2.446 2.670 -1.127 1.00 99.99 C ATOM 23 C GLU A 3 1.520 3.845 -1.465 1.00 99.99 C ATOM 24 O GLU A 3 0.311 3.817 -1.226 1.00 99.99 O ATOM 25 CB GLU A 3 1.722 1.323 -1.245 1.00 99.99 C ATOM 26 CG GLU A 3 1.921 0.672 -2.619 1.00 99.99 C ATOM 27 CD GLU A 3 1.377 1.500 -3.786 1.00 99.99 C ATOM 28 OE1 GLU A 3 0.197 1.286 -4.126 1.00 99.99 O ATOM 29 OE2 GLU A 3 2.165 2.304 -4.327 1.00 99.99 O ATOM 0 H GLU A 3 2.185 2.849 0.950 1.00 99.99 H new ATOM 0 HA GLU A 3 3.275 2.659 -1.835 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.086 0.649 -0.470 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.657 1.469 -1.066 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.985 0.498 -2.776 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.434 -0.303 -2.621 1.00 99.99 H new ATOM 31 N ALA A 4 2.156 4.869 -2.031 1.00 99.99 N ATOM 32 CA ALA A 4 1.523 6.159 -2.364 1.00 99.99 C ATOM 33 C ALA A 4 0.377 6.055 -3.381 1.00 99.99 C ATOM 34 O ALA A 4 -0.619 6.764 -3.235 1.00 99.99 O ATOM 35 CB ALA A 4 2.593 7.127 -2.875 1.00 99.99 C ATOM 0 H ALA A 4 3.145 4.832 -2.279 1.00 99.99 H new ATOM 0 HA ALA A 4 1.067 6.529 -1.445 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.131 8.083 -3.123 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.346 7.278 -2.102 1.00 99.99 H new ATOM 0 HB3 ALA A 4 3.065 6.711 -3.765 1.00 99.99 H new ATOM 118 N GLN A 15 1.279 -3.107 1.269 1.00 99.99 N ATOM 119 CA GLN A 15 2.516 -2.988 2.069 1.00 99.99 C ATOM 120 C GLN A 15 3.689 -3.731 1.412 1.00 99.99 C ATOM 121 O GLN A 15 4.828 -3.273 1.486 1.00 99.99 O ATOM 122 CB GLN A 15 2.325 -3.543 3.490 1.00 99.99 C ATOM 123 CG GLN A 15 1.136 -2.968 4.271 1.00 99.99 C ATOM 124 CD GLN A 15 1.153 -1.440 4.375 1.00 99.99 C ATOM 125 OE1 GLN A 15 1.814 -0.870 5.241 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.409 -0.812 3.471 1.00 99.99 N ATOM 0 HA GLN A 15 2.743 -1.923 2.120 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.206 -4.625 3.426 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.235 -3.356 4.059 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.210 -3.281 3.789 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.132 -3.392 5.275 1.00 99.99 H new ATOM 0 HE21 GLN A 15 -0.115 -1.349 2.780 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.362 0.207 3.468 1.00 99.99 H new ATOM 130 N VAL A 16 3.369 -4.866 0.783 1.00 99.99 N ATOM 131 CA VAL A 16 4.326 -5.739 0.072 1.00 99.99 C ATOM 132 C VAL A 16 4.887 -5.047 -1.185 1.00 99.99 C ATOM 133 O VAL A 16 6.067 -5.215 -1.492 1.00 99.99 O ATOM 134 CB VAL A 16 3.665 -7.100 -0.249 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.590 -8.052 -1.017 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.227 -7.821 1.031 1.00 99.99 C ATOM 0 H VAL A 16 2.412 -5.218 0.750 1.00 99.99 H new ATOM 0 HA VAL A 16 5.179 -5.931 0.723 1.00 99.99 H new ATOM 0 HB VAL A 16 2.806 -6.856 -0.874 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.068 -8.989 -1.211 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.879 -7.594 -1.963 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.482 -8.251 -0.423 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.766 -8.774 0.772 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.096 -7.998 1.664 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.507 -7.204 1.568 1.00 99.99 H new ATOM 138 N ALA A 17 4.057 -4.229 -1.842 1.00 99.99 N ATOM 139 CA ALA A 17 4.408 -3.567 -3.111 1.00 99.99 C ATOM 140 C ALA A 17 5.663 -2.669 -3.051 1.00 99.99 C ATOM 141 O ALA A 17 6.413 -2.692 -4.027 1.00 99.99 O ATOM 142 CB ALA A 17 3.186 -2.843 -3.691 1.00 99.99 C ATOM 0 H ALA A 17 3.119 -4.004 -1.510 1.00 99.99 H new ATOM 0 HA ALA A 17 4.700 -4.362 -3.797 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.461 -2.359 -4.628 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.389 -3.564 -3.875 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.838 -2.091 -2.983 1.00 99.99 H new ATOM 144 N PRO A 18 5.921 -1.906 -1.972 1.00 99.99 N ATOM 145 CA PRO A 18 7.252 -1.305 -1.762 1.00 99.99 C ATOM 146 C PRO A 18 8.220 -2.224 -0.996 1.00 99.99 C ATOM 147 O PRO A 18 9.376 -2.356 -1.399 1.00 99.99 O ATOM 148 CB PRO A 18 6.981 0.010 -1.022 1.00 99.99 C ATOM 149 CG PRO A 18 5.725 -0.295 -0.208 1.00 99.99 C ATOM 150 CD PRO A 18 4.924 -1.217 -1.128 1.00 99.99 C ATOM 0 HA PRO A 18 7.761 -1.139 -2.711 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.817 0.290 -0.381 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.820 0.836 -1.715 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.967 -0.781 0.737 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.172 0.613 0.033 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.338 -1.933 -0.551 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.222 -0.648 -1.737 1.00 99.99 H new ATOM 151 N ALA A 19 7.717 -2.867 0.062 1.00 99.99 N ATOM 152 CA ALA A 19 8.502 -3.761 0.926 1.00 99.99 C ATOM 153 C ALA A 19 7.824 -5.137 1.010 1.00 99.99 C ATOM 154 O ALA A 19 8.249 -6.005 0.219 1.00 99.99 O ATOM 155 CB ALA A 19 8.682 -3.112 2.305 1.00 99.99 C ATOM 0 H ALA A 19 6.742 -2.782 0.348 1.00 99.99 H new ATOM 0 HA ALA A 19 9.494 -3.917 0.503 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.264 -3.775 2.946 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.205 -2.162 2.195 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.705 -2.938 2.755 1.00 99.99 H new