USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 3 HIS : no HD1:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 7 ASN : amide:sc= 0.898 K(o=0.9,f=-0.0067) USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= 0.364 (180deg=0.25) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.764 2.255 -10.015 1.00 0.00 N ATOM 8 CA CYS A 2 7.423 1.935 -9.549 1.00 0.00 C ATOM 9 C CYS A 2 6.380 2.153 -10.647 1.00 0.00 C ATOM 10 O CYS A 2 6.507 3.080 -11.449 1.00 0.00 O ATOM 11 CB CYS A 2 7.126 2.793 -8.314 1.00 0.00 C ATOM 12 SG CYS A 2 8.333 2.735 -6.959 1.00 0.00 S ATOM 0 HA CYS A 2 7.370 0.879 -9.283 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.029 3.830 -8.637 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.157 2.491 -7.917 1.00 0.00 H new ATOM 17 N HIS A 3 5.335 1.328 -10.647 1.00 0.00 N ATOM 18 CA HIS A 3 4.175 1.418 -11.534 1.00 0.00 C ATOM 19 C HIS A 3 2.861 1.264 -10.755 1.00 0.00 C ATOM 20 O HIS A 3 2.837 0.863 -9.590 1.00 0.00 O ATOM 21 CB HIS A 3 4.273 0.363 -12.642 1.00 0.00 C ATOM 22 CG HIS A 3 4.186 -1.053 -12.122 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.232 -1.802 -11.628 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.058 -1.826 -12.059 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.737 -2.997 -11.265 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.422 -3.063 -11.517 1.00 0.00 N ATOM 0 H HIS A 3 5.270 0.543 -10.000 1.00 0.00 H new ATOM 0 HA HIS A 3 4.174 2.408 -11.989 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.474 0.528 -13.364 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.215 0.491 -13.175 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.066 -1.534 -12.371 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.319 -3.796 -10.830 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.807 -3.859 -11.347 1.00 0.00 H new ATOM 34 N TRP A 4 1.754 1.586 -11.425 1.00 0.00 N ATOM 35 CA TRP A 4 0.408 1.506 -10.870 1.00 0.00 C ATOM 36 C TRP A 4 -0.306 0.215 -11.280 1.00 0.00 C ATOM 37 O TRP A 4 -0.161 -0.272 -12.399 1.00 0.00 O ATOM 38 CB TRP A 4 -0.374 2.751 -11.290 1.00 0.00 C ATOM 39 CG TRP A 4 -0.068 3.942 -10.442 1.00 0.00 C ATOM 40 CD1 TRP A 4 0.887 4.867 -10.679 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.671 4.297 -9.164 1.00 0.00 C ATOM 42 NE1 TRP A 4 0.898 5.785 -9.647 1.00 0.00 N ATOM 43 CE2 TRP A 4 -0.034 5.473 -8.680 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.684 3.731 -8.360 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.395 6.076 -7.466 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -2.058 4.333 -7.142 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.420 5.503 -6.700 1.00 0.00 C ATOM 0 H TRP A 4 1.772 1.917 -12.390 1.00 0.00 H new ATOM 0 HA TRP A 4 0.472 1.475 -9.782 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.146 2.984 -12.330 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.442 2.538 -11.237 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.539 4.886 -11.540 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.519 6.593 -9.605 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.178 2.826 -8.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.109 6.969 -7.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.841 3.891 -6.544 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.719 5.962 -5.769 1.00 0.00 H new ATOM 58 N GLU A 5 -1.078 -0.329 -10.341 1.00 0.00 N ATOM 59 CA GLU A 5 -1.834 -1.573 -10.443 1.00 0.00 C ATOM 60 C GLU A 5 -3.267 -1.298 -9.965 1.00 0.00 C ATOM 61 O GLU A 5 -3.600 -1.474 -8.791 1.00 0.00 O ATOM 62 CB GLU A 5 -1.132 -2.674 -9.624 1.00 0.00 C ATOM 63 CG GLU A 5 0.160 -3.192 -10.274 1.00 0.00 C ATOM 64 CD GLU A 5 -0.105 -4.139 -11.446 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.308 -3.629 -12.570 1.00 0.00 O ATOM 66 OE2 GLU A 5 -0.101 -5.364 -11.197 1.00 0.00 O ATOM 0 H GLU A 5 -1.199 0.117 -9.432 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.879 -1.931 -11.472 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.900 -2.286 -8.632 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.820 -3.508 -9.487 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.750 -2.345 -10.623 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.757 -3.709 -9.523 1.00 0.00 H new ATOM 73 N GLY A 6 -4.107 -0.795 -10.881 1.00 0.00 N ATOM 74 CA GLY A 6 -5.517 -0.447 -10.663 1.00 0.00 C ATOM 75 C GLY A 6 -5.736 0.732 -9.712 1.00 0.00 C ATOM 76 O GLY A 6 -6.201 1.794 -10.119 1.00 0.00 O ATOM 0 H GLY A 6 -3.807 -0.611 -11.838 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.974 -0.213 -11.624 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.037 -1.319 -10.267 1.00 0.00 H new ATOM 80 N ASN A 7 -5.422 0.535 -8.432 1.00 0.00 N ATOM 81 CA ASN A 7 -5.631 1.476 -7.327 1.00 0.00 C ATOM 82 C ASN A 7 -4.474 1.475 -6.309 1.00 0.00 C ATOM 83 O ASN A 7 -4.557 2.170 -5.299 1.00 0.00 O ATOM 84 CB ASN A 7 -7.006 1.177 -6.685 1.00 0.00 C ATOM 85 CG ASN A 7 -8.090 2.175 -7.076 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.909 2.568 -6.264 1.00 0.00 O ATOM 87 ND2 ASN A 7 -8.150 2.612 -8.320 1.00 0.00 N ATOM 0 H ASN A 7 -4.990 -0.334 -8.118 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.636 2.493 -7.719 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.324 0.176 -6.975 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.899 1.175 -5.600 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.877 3.273 -8.594 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.469 2.289 -9.007 1.00 0.00 H new ATOM 94 N LYS A 8 -3.376 0.759 -6.594 1.00 0.00 N ATOM 95 CA LYS A 8 -2.217 0.614 -5.708 1.00 0.00 C ATOM 96 C LYS A 8 -0.902 0.789 -6.497 1.00 0.00 C ATOM 97 O LYS A 8 -0.860 0.511 -7.695 1.00 0.00 O ATOM 98 CB LYS A 8 -2.410 -0.747 -5.007 1.00 0.00 C ATOM 99 CG LYS A 8 -1.445 -1.053 -3.859 1.00 0.00 C ATOM 100 CD LYS A 8 -0.194 -1.837 -4.270 1.00 0.00 C ATOM 101 CE LYS A 8 0.748 -1.773 -3.067 1.00 0.00 C ATOM 102 NZ LYS A 8 2.044 -2.415 -3.323 1.00 0.00 N ATOM 0 H LYS A 8 -3.269 0.252 -7.472 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.143 1.388 -4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.428 -0.794 -4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.316 -1.535 -5.754 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.135 -0.113 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.978 -1.619 -3.095 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.443 -2.869 -4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.270 -1.399 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.912 -0.730 -2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.272 -2.254 -2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.531 -2.586 -2.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.892 -3.321 -3.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.627 -1.794 -3.919 1.00 0.00 H new ATOM 116 N LEU A 9 0.160 1.258 -5.828 1.00 0.00 N ATOM 117 CA LEU A 9 1.499 1.516 -6.379 1.00 0.00 C ATOM 118 C LEU A 9 2.432 0.348 -6.028 1.00 0.00 C ATOM 119 O LEU A 9 2.618 0.057 -4.847 1.00 0.00 O ATOM 120 CB LEU A 9 2.037 2.824 -5.765 1.00 0.00 C ATOM 121 CG LEU A 9 3.494 3.185 -6.155 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.609 3.779 -7.563 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.071 4.190 -5.155 1.00 0.00 C ATOM 0 H LEU A 9 0.106 1.480 -4.834 1.00 0.00 H new ATOM 0 HA LEU A 9 1.449 1.611 -7.464 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.384 3.643 -6.065 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.976 2.749 -4.679 1.00 0.00 H new ATOM 0 HG LEU A 9 4.055 2.251 -6.139 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.653 4.010 -7.776 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.241 3.058 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.016 4.691 -7.623 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.094 4.437 -5.437 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.465 5.096 -5.158 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.065 3.754 -4.156 1.00 0.00 H new ATOM 135 N VAL A 10 3.020 -0.303 -7.031 1.00 0.00 N ATOM 136 CA VAL A 10 3.996 -1.392 -6.857 1.00 0.00 C ATOM 137 C VAL A 10 5.374 -0.927 -7.335 1.00 0.00 C ATOM 138 O VAL A 10 5.511 -0.309 -8.391 1.00 0.00 O ATOM 139 CB VAL A 10 3.547 -2.662 -7.611 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.534 -3.825 -7.412 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.188 -3.153 -7.086 1.00 0.00 C ATOM 0 H VAL A 10 2.831 -0.088 -8.010 1.00 0.00 H new ATOM 0 HA VAL A 10 4.058 -1.646 -5.799 1.00 0.00 H new ATOM 0 HB VAL A 10 3.494 -2.385 -8.664 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.181 -4.699 -7.959 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.517 -3.536 -7.785 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.605 -4.065 -6.351 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.890 -4.049 -7.631 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.270 -3.384 -6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.439 -2.374 -7.231 1.00 0.00 H new ATOM 151 N CYS A 11 6.419 -1.301 -6.589 1.00 0.00 N ATOM 152 CA CYS A 11 7.805 -0.985 -6.891 1.00 0.00 C ATOM 153 C CYS A 11 8.628 -2.271 -7.059 1.00 0.00 C ATOM 154 O CYS A 11 8.372 -3.279 -6.405 1.00 0.00 O ATOM 155 CB CYS A 11 8.363 -0.098 -5.773 1.00 0.00 C ATOM 156 SG CYS A 11 7.533 1.502 -5.547 1.00 0.00 S ATOM 0 H CYS A 11 6.313 -1.848 -5.735 1.00 0.00 H new ATOM 0 HA CYS A 11 7.866 -0.443 -7.835 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.308 -0.650 -4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.418 0.086 -5.973 1.00 0.00 H new