USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= -0.0204 K(o=-0.02,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.540 -7.771 -0.079 1.00 0.00 N ATOM 57 CA GLU A 4 -7.108 -8.041 -0.021 1.00 0.00 C ATOM 58 C GLU A 4 -6.352 -7.174 -1.022 1.00 0.00 C ATOM 59 O GLU A 4 -5.237 -6.725 -0.753 1.00 0.00 O ATOM 60 CB GLU A 4 -6.834 -9.522 -0.294 1.00 0.00 C ATOM 61 CG GLU A 4 -6.429 -10.303 0.945 1.00 0.00 C ATOM 62 CD GLU A 4 -7.580 -11.090 1.541 1.00 0.00 C ATOM 63 OE1 GLU A 4 -8.714 -10.565 1.554 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.349 -12.230 1.994 1.00 0.00 O ATOM 0 HA GLU A 4 -6.756 -7.796 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.727 -9.975 -0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.044 -9.605 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.620 -10.987 0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.039 -9.613 1.694 1.00 0.00 H new ATOM 71 N GLN A 5 -6.965 -6.941 -2.178 1.00 0.00 N ATOM 72 CA GLN A 5 -6.350 -6.126 -3.219 1.00 0.00 C ATOM 73 C GLN A 5 -6.265 -4.667 -2.787 1.00 0.00 C ATOM 74 O GLN A 5 -5.315 -3.962 -3.128 1.00 0.00 O ATOM 75 CB GLN A 5 -7.145 -6.239 -4.522 1.00 0.00 C ATOM 76 CG GLN A 5 -7.094 -7.621 -5.149 1.00 0.00 C ATOM 77 CD GLN A 5 -7.678 -7.648 -6.548 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.544 -6.688 -7.307 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.330 -8.751 -6.897 1.00 0.00 N ATOM 0 H GLN A 5 -7.887 -7.305 -2.417 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.339 -6.497 -3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.185 -5.976 -4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.761 -5.511 -5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.059 -7.962 -5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.639 -8.323 -4.518 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.417 -9.523 -6.236 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.744 -8.826 -7.826 1.00 0.00 H new ATOM 88 N ARG A 6 -7.263 -4.220 -2.032 1.00 0.00 N ATOM 89 CA ARG A 6 -7.301 -2.846 -1.551 1.00 0.00 C ATOM 90 C ARG A 6 -6.148 -2.579 -0.591 1.00 0.00 C ATOM 91 O ARG A 6 -5.519 -1.522 -0.635 1.00 0.00 O ATOM 92 CB ARG A 6 -8.634 -2.567 -0.857 1.00 0.00 C ATOM 93 CG ARG A 6 -9.126 -1.138 -1.029 1.00 0.00 C ATOM 94 CD ARG A 6 -8.965 -0.329 0.248 1.00 0.00 C ATOM 95 NE ARG A 6 -8.118 0.844 0.050 1.00 0.00 N ATOM 96 CZ ARG A 6 -8.446 1.872 -0.729 1.00 0.00 C ATOM 97 NH1 ARG A 6 -9.599 1.874 -1.387 1.00 0.00 N ATOM 98 NH2 ARG A 6 -7.619 2.902 -0.851 1.00 0.00 N ATOM 0 H ARG A 6 -8.056 -4.791 -1.740 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.199 -2.180 -2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.387 -3.251 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.531 -2.781 0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.573 -0.658 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.175 -1.148 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.946 -0.012 0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.534 -0.960 1.025 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.223 0.877 0.537 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.239 1.085 -1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.845 2.665 -1.983 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.732 2.906 -0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.870 3.690 -1.448 1.00 0.00 H new ATOM 112 N ALA A 7 -5.877 -3.548 0.275 1.00 0.00 N ATOM 113 CA ALA A 7 -4.798 -3.427 1.248 1.00 0.00 C ATOM 114 C ALA A 7 -3.460 -3.188 0.557 1.00 0.00 C ATOM 115 O ALA A 7 -2.570 -2.544 1.111 1.00 0.00 O ATOM 116 CB ALA A 7 -4.732 -4.672 2.119 1.00 0.00 C ATOM 0 H ALA A 7 -6.391 -4.428 0.323 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.007 -2.565 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.922 -4.568 2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.677 -4.796 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.550 -5.545 1.492 1.00 0.00 H new ATOM 122 N ILE A 8 -3.326 -3.714 -0.657 1.00 0.00 N ATOM 123 CA ILE A 8 -2.096 -3.559 -1.425 1.00 0.00 C ATOM 124 C ILE A 8 -1.963 -2.144 -1.974 1.00 0.00 C ATOM 125 O ILE A 8 -0.970 -1.460 -1.729 1.00 0.00 O ATOM 126 CB ILE A 8 -2.039 -4.559 -2.596 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.287 -5.982 -2.092 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.699 -4.468 -3.308 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.720 -6.941 -3.180 1.00 0.00 C ATOM 0 H ILE A 8 -4.054 -4.251 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.270 -3.758 -0.743 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.823 -4.305 -3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.375 -6.359 -1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.052 -5.956 -1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.676 -5.181 -4.132 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.561 -3.459 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.102 -4.699 -2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.878 -7.931 -2.751 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.649 -6.587 -3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.946 -6.997 -3.945 1.00 0.00 H new ATOM 141 N ARG A 9 -2.973 -1.714 -2.721 1.00 0.00 N ATOM 142 CA ARG A 9 -2.979 -0.380 -3.315 1.00 0.00 C ATOM 143 C ARG A 9 -2.726 0.696 -2.262 1.00 0.00 C ATOM 144 O ARG A 9 -1.961 1.633 -2.490 1.00 0.00 O ATOM 145 CB ARG A 9 -4.313 -0.121 -4.021 1.00 0.00 C ATOM 146 CG ARG A 9 -4.179 0.068 -5.523 1.00 0.00 C ATOM 147 CD ARG A 9 -5.114 1.151 -6.037 1.00 0.00 C ATOM 148 NE ARG A 9 -6.509 0.716 -6.039 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.545 1.548 -6.107 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.350 2.858 -6.178 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.781 1.067 -6.104 1.00 0.00 N ATOM 0 H ARG A 9 -3.801 -2.271 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.172 -0.334 -4.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.986 -0.956 -3.827 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.776 0.767 -3.591 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.149 0.330 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.397 -0.872 -6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.013 2.041 -5.416 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.821 1.433 -7.048 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.700 -0.285 -5.985 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.401 3.233 -6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.149 3.490 -6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.936 0.060 -6.050 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.576 1.704 -6.156 1.00 0.00 H new ATOM 165 N LEU A 10 -3.373 0.554 -1.112 1.00 0.00 N ATOM 166 CA LEU A 10 -3.218 1.513 -0.025 1.00 0.00 C ATOM 167 C LEU A 10 -1.874 1.332 0.674 1.00 0.00 C ATOM 168 O LEU A 10 -1.319 2.282 1.227 1.00 0.00 O ATOM 169 CB LEU A 10 -4.358 1.366 0.985 1.00 0.00 C ATOM 170 CG LEU A 10 -4.405 0.027 1.723 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.413 0.017 2.878 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.814 -0.251 2.225 1.00 0.00 C ATOM 0 H LEU A 10 -4.010 -0.216 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.252 2.515 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.275 2.166 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.305 1.509 0.464 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.124 -0.762 1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.461 -0.944 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.405 0.173 2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.662 0.815 3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.832 -1.207 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.120 0.542 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.501 -0.287 1.380 1.00 0.00 H new ATOM 184 N ALA A 11 -1.357 0.107 0.647 1.00 0.00 N ATOM 185 CA ALA A 11 -0.079 -0.196 1.279 1.00 0.00 C ATOM 186 C ALA A 11 1.067 0.529 0.580 1.00 0.00 C ATOM 187 O ALA A 11 2.071 0.872 1.203 1.00 0.00 O ATOM 188 CB ALA A 11 0.166 -1.698 1.278 1.00 0.00 C ATOM 0 H ALA A 11 -1.804 -0.691 0.194 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.120 0.155 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.124 -1.911 1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.631 -2.197 1.829 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.181 -2.064 0.251 1.00 0.00 H new