USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 53 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -2.387 -3.000 -1.881 1.00 0.00 N ATOM 53 CA ALA A 4 -1.500 -3.866 -2.682 1.00 0.00 C ATOM 54 C ALA A 4 -1.841 -5.366 -2.554 1.00 0.00 C ATOM 55 O ALA A 4 -1.062 -6.155 -2.011 1.00 0.00 O ATOM 56 CB ALA A 4 -0.039 -3.529 -2.377 1.00 0.00 C ATOM 0 HA ALA A 4 -1.670 -3.655 -3.738 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.614 -4.170 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.153 -2.485 -2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.158 -3.691 -1.317 1.00 0.00 H new ATOM 62 N GLY A 5 -2.988 -5.768 -3.123 1.00 0.00 N ATOM 63 CA GLY A 5 -3.570 -7.126 -3.025 1.00 0.00 C ATOM 64 C GLY A 5 -2.695 -8.214 -3.655 1.00 0.00 C ATOM 65 O GLY A 5 -2.811 -9.388 -3.309 1.00 0.00 O ATOM 0 H GLY A 5 -3.560 -5.138 -3.685 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.735 -7.367 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.546 -7.130 -3.510 1.00 0.00 H new ATOM 69 N VAL A 6 -1.783 -7.793 -4.536 1.00 0.00 N ATOM 70 CA VAL A 6 -0.673 -8.579 -5.112 1.00 0.00 C ATOM 71 C VAL A 6 0.166 -9.325 -4.056 1.00 0.00 C ATOM 72 O VAL A 6 0.743 -10.372 -4.351 1.00 0.00 O ATOM 73 CB VAL A 6 0.294 -7.654 -5.892 1.00 0.00 C ATOM 74 CG1 VAL A 6 -0.250 -7.352 -7.296 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.657 -6.334 -5.177 1.00 0.00 C ATOM 0 H VAL A 6 -1.795 -6.837 -4.892 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.148 -9.314 -5.763 1.00 0.00 H new ATOM 0 HB VAL A 6 1.223 -8.221 -5.957 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.447 -6.701 -7.824 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.366 -8.284 -7.849 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.217 -6.857 -7.213 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.338 -5.757 -5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.250 -5.756 -4.998 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.139 -6.556 -4.225 1.00 0.00 H new ATOM 85 N GLY A 7 0.230 -8.780 -2.833 1.00 0.00 N ATOM 86 CA GLY A 7 1.043 -9.262 -1.705 1.00 0.00 C ATOM 87 C GLY A 7 2.082 -8.240 -1.230 1.00 0.00 C ATOM 88 O GLY A 7 3.156 -8.635 -0.776 1.00 0.00 O ATOM 0 H GLY A 7 -0.310 -7.950 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.385 -9.515 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.553 -10.179 -1.999 1.00 0.00 H new ATOM 92 N GLN A 8 1.774 -6.942 -1.360 1.00 0.00 N ATOM 93 CA GLN A 8 2.682 -5.813 -1.101 1.00 0.00 C ATOM 94 C GLN A 8 3.974 -5.864 -1.964 1.00 0.00 C ATOM 95 O GLN A 8 5.079 -5.632 -1.469 1.00 0.00 O ATOM 96 CB GLN A 8 2.893 -5.593 0.417 1.00 0.00 C ATOM 97 CG GLN A 8 1.661 -4.947 1.087 1.00 0.00 C ATOM 98 CD GLN A 8 1.724 -5.029 2.615 1.00 0.00 C ATOM 99 OE1 GLN A 8 0.981 -5.762 3.259 1.00 0.00 O ATOM 100 NE2 GLN A 8 2.610 -4.298 3.266 1.00 0.00 N ATOM 0 H GLN A 8 0.848 -6.636 -1.661 1.00 0.00 H new ATOM 0 HA GLN A 8 2.196 -4.901 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.106 -6.549 0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.765 -4.958 0.573 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.590 -3.902 0.784 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.756 -5.443 0.735 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.239 -3.681 2.752 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.666 -4.350 4.283 1.00 0.00 H new ATOM 121 N TRP A 10 4.912 -3.604 -4.764 1.00 0.00 N ATOM 122 CA TRP A 10 4.611 -2.260 -5.295 1.00 0.00 C ATOM 123 C TRP A 10 5.563 -1.203 -4.681 1.00 0.00 C ATOM 124 O TRP A 10 6.640 -1.553 -4.192 1.00 0.00 O ATOM 125 CB TRP A 10 3.125 -1.927 -5.027 1.00 0.00 C ATOM 126 CG TRP A 10 2.784 -1.685 -3.587 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.001 -2.571 -2.597 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.141 -0.542 -2.945 1.00 0.00 C ATOM 129 NE1 TRP A 10 2.622 -2.045 -1.384 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.015 -0.829 -1.554 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.649 0.706 -3.378 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.380 0.029 -0.661 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.996 1.576 -2.477 1.00 0.00 C ATOM 134 CH2 TRP A 10 0.824 1.221 -1.133 1.00 0.00 C ATOM 0 HA TRP A 10 4.776 -2.245 -6.372 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.856 -1.042 -5.603 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.511 -2.747 -5.398 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.415 -3.559 -2.736 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.772 -2.498 -0.482 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.773 1.000 -4.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.318 -0.224 0.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.625 2.527 -2.829 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.266 1.863 -0.467 1.00 0.00 H new ATOM 144 N LYS A 11 5.186 0.088 -4.663 1.00 0.00 N ATOM 145 CA LYS A 11 6.040 1.160 -4.114 1.00 0.00 C ATOM 146 C LYS A 11 6.317 1.032 -2.599 1.00 0.00 C ATOM 147 O LYS A 11 7.397 1.400 -2.139 1.00 0.00 O ATOM 148 CB LYS A 11 5.492 2.552 -4.518 1.00 0.00 C ATOM 149 CG LYS A 11 4.237 3.030 -3.763 1.00 0.00 C ATOM 150 CD LYS A 11 4.522 3.800 -2.462 1.00 0.00 C ATOM 151 CE LYS A 11 3.307 3.837 -1.510 1.00 0.00 C ATOM 152 NZ LYS A 11 2.330 4.878 -1.939 1.00 0.00 N ATOM 0 H LYS A 11 4.291 0.417 -5.024 1.00 0.00 H new ATOM 0 HA LYS A 11 7.024 1.043 -4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.282 3.288 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.266 2.536 -5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.652 3.668 -4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.619 2.163 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.366 3.338 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.817 4.820 -2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.822 2.861 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.642 4.043 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.521 4.886 -1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.790 5.811 -1.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.996 4.665 -2.901 1.00 0.00 H new ATOM 162 N GLU A 12 5.319 0.558 -1.836 1.00 0.00 N ATOM 163 CA GLU A 12 5.240 0.440 -0.365 1.00 0.00 C ATOM 164 C GLU A 12 5.332 1.762 0.414 1.00 0.00 C ATOM 165 O GLU A 12 4.394 2.098 1.131 1.00 0.00 O ATOM 166 CB GLU A 12 6.272 -0.556 0.196 1.00 0.00 C ATOM 167 CG GLU A 12 5.840 -2.001 -0.028 1.00 0.00 C ATOM 168 CD GLU A 12 6.858 -2.971 0.593 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.934 -3.203 -0.009 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.601 -3.488 1.707 1.00 0.00 O ATOM 0 H GLU A 12 4.464 0.214 -2.272 1.00 0.00 H new ATOM 0 HA GLU A 12 4.230 0.062 -0.205 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.238 -0.387 -0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.407 -0.378 1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.857 -2.165 0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.747 -2.197 -1.096 1.00 0.00 H new ATOM 175 N ASN A 13 6.448 2.493 0.300 1.00 0.00 N ATOM 176 CA ASN A 13 6.804 3.664 1.111 1.00 0.00 C ATOM 177 C ASN A 13 5.693 4.741 1.171 1.00 0.00 C ATOM 178 O ASN A 13 5.535 5.533 0.236 1.00 0.00 O ATOM 179 CB ASN A 13 8.131 4.231 0.576 1.00 0.00 C ATOM 180 CG ASN A 13 8.657 5.412 1.392 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.386 5.557 2.580 1.00 0.00 O ATOM 182 ND2 ASN A 13 9.440 6.284 0.781 1.00 0.00 N ATOM 0 H ASN A 13 7.162 2.273 -0.394 1.00 0.00 H new ATOM 0 HA ASN A 13 6.921 3.344 2.146 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.880 3.440 0.571 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.993 4.546 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.819 7.078 1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.665 6.163 -0.206 1.00 0.00 H new