USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.4!) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 8 HIS : no HD1:sc= -0.0771 X(o=-0.077,f=-0.55) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.478 10.972 0.442 1.00 0.00 N ATOM 2 CA GLY A 1 2.275 9.863 -0.047 1.00 0.00 C ATOM 3 C GLY A 1 1.526 8.546 -0.005 1.00 0.00 C ATOM 4 O GLY A 1 0.977 8.170 1.030 1.00 0.00 O ATOM 0 H1 GLY A 1 2.035 11.849 0.392 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.624 11.071 -0.144 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.202 10.793 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.586 10.068 -1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.182 9.780 0.551 1.00 0.00 H new ATOM 10 N ASN A 2 1.503 7.844 -1.133 1.00 0.00 N ATOM 11 CA ASN A 2 0.813 6.562 -1.220 1.00 0.00 C ATOM 12 C ASN A 2 1.729 5.420 -0.790 1.00 0.00 C ATOM 13 O ASN A 2 2.353 4.763 -1.623 1.00 0.00 O ATOM 14 CB ASN A 2 0.317 6.322 -2.648 1.00 0.00 C ATOM 15 CG ASN A 2 -0.889 5.405 -2.695 1.00 0.00 C ATOM 16 OD1 ASN A 2 -1.705 5.386 -1.774 1.00 0.00 O ATOM 17 ND2 ASN A 2 -1.007 4.637 -3.773 1.00 0.00 N ATOM 0 H ASN A 2 1.954 8.141 -1.999 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.042 6.592 -0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.061 7.277 -3.106 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.122 5.889 -3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.798 3.999 -3.861 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.307 4.685 -4.513 1.00 0.00 H new ATOM 24 N HIS A 3 1.805 5.190 0.517 1.00 0.00 N ATOM 25 CA HIS A 3 2.644 4.127 1.059 1.00 0.00 C ATOM 26 C HIS A 3 1.795 3.062 1.746 1.00 0.00 C ATOM 27 O HIS A 3 2.149 1.883 1.754 1.00 0.00 O ATOM 28 CB HIS A 3 3.660 4.702 2.045 1.00 0.00 C ATOM 29 CG HIS A 3 4.493 3.658 2.736 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.732 3.681 4.100 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.132 2.570 2.222 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.492 2.633 4.379 1.00 0.00 C ATOM 33 NE2 HIS A 3 5.760 1.932 3.277 1.00 0.00 N ATOM 0 H HIS A 3 1.296 5.725 1.220 1.00 0.00 H new ATOM 0 HA HIS A 3 3.178 3.662 0.231 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.320 5.387 1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.131 5.288 2.797 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.146 2.263 1.187 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.847 2.380 5.367 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.323 1.083 3.222 1.00 0.00 H new ATOM 41 N TRP A 4 0.675 3.484 2.320 1.00 0.00 N ATOM 42 CA TRP A 4 -0.223 2.566 3.011 1.00 0.00 C ATOM 43 C TRP A 4 -0.828 1.562 2.037 1.00 0.00 C ATOM 44 O TRP A 4 -0.898 0.367 2.327 1.00 0.00 O ATOM 45 CB TRP A 4 -1.336 3.343 3.717 1.00 0.00 C ATOM 46 CG TRP A 4 -1.892 2.629 4.911 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.641 2.908 6.224 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.795 1.517 4.900 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.332 2.036 7.031 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.048 1.173 6.243 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.414 0.779 3.889 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.892 0.124 6.596 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.251 -0.262 4.241 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.484 -0.581 5.584 1.00 0.00 C ATOM 0 H TRP A 4 0.367 4.456 2.321 1.00 0.00 H new ATOM 0 HA TRP A 4 0.357 2.020 3.755 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.950 4.313 4.030 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.142 3.534 3.009 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.994 3.698 6.577 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.315 2.032 8.051 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.241 1.018 2.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.073 -0.124 7.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.734 -0.840 3.467 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.145 -1.400 5.826 1.00 0.00 H new ATOM 65 N ALA A 5 -1.262 2.051 0.881 1.00 0.00 N ATOM 66 CA ALA A 5 -1.859 1.195 -0.137 1.00 0.00 C ATOM 67 C ALA A 5 -0.887 0.104 -0.575 1.00 0.00 C ATOM 68 O ALA A 5 -1.298 -0.959 -1.037 1.00 0.00 O ATOM 69 CB ALA A 5 -2.299 2.024 -1.334 1.00 0.00 C ATOM 0 H ALA A 5 -1.211 3.037 0.625 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.735 0.713 0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.743 1.371 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.035 2.762 -1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.435 2.534 -1.761 1.00 0.00 H new ATOM 75 N VAL A 6 0.406 0.378 -0.428 1.00 0.00 N ATOM 76 CA VAL A 6 1.439 -0.582 -0.809 1.00 0.00 C ATOM 77 C VAL A 6 1.504 -1.737 0.181 1.00 0.00 C ATOM 78 O VAL A 6 1.932 -2.840 -0.164 1.00 0.00 O ATOM 79 CB VAL A 6 2.820 0.089 -0.895 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.887 -0.932 -1.263 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.799 1.234 -1.896 1.00 0.00 C ATOM 0 H VAL A 6 0.764 1.255 -0.049 1.00 0.00 H new ATOM 0 HA VAL A 6 1.170 -0.967 -1.793 1.00 0.00 H new ATOM 0 HB VAL A 6 3.065 0.500 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.858 -0.440 -1.319 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.920 -1.713 -0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.648 -1.375 -2.230 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.785 1.695 -1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.531 0.851 -2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.065 1.977 -1.584 1.00 0.00 H new ATOM 91 N GLY A 7 1.080 -1.481 1.414 1.00 0.00 N ATOM 92 CA GLY A 7 1.100 -2.510 2.436 1.00 0.00 C ATOM 93 C GLY A 7 0.231 -3.699 2.077 1.00 0.00 C ATOM 94 O GLY A 7 0.470 -4.815 2.541 1.00 0.00 O ATOM 0 H GLY A 7 0.722 -0.577 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.126 -2.846 2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.759 -2.086 3.381 1.00 0.00 H new ATOM 98 N HIS A 8 -0.782 -3.462 1.250 1.00 0.00 N ATOM 99 CA HIS A 8 -1.691 -4.523 0.831 1.00 0.00 C ATOM 100 C HIS A 8 -1.174 -5.216 -0.427 1.00 0.00 C ATOM 101 O HIS A 8 -1.347 -6.423 -0.599 1.00 0.00 O ATOM 102 CB HIS A 8 -3.089 -3.957 0.579 1.00 0.00 C ATOM 103 CG HIS A 8 -4.077 -4.985 0.101 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.208 -5.324 -1.236 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.969 -5.732 0.808 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.154 -6.249 -1.312 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.644 -6.528 -0.101 1.00 0.00 N ATOM 0 H HIS A 8 -0.994 -2.545 0.857 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.745 -5.259 1.633 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.461 -3.508 1.500 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.021 -3.159 -0.160 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.121 -5.708 1.877 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.484 -6.714 -2.229 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.379 -7.202 0.114 1.00 0.00 H new ATOM 115 N LEU A 9 -0.540 -4.444 -1.303 1.00 0.00 N ATOM 116 CA LEU A 9 0.002 -4.983 -2.546 1.00 0.00 C ATOM 117 C LEU A 9 1.155 -5.942 -2.266 1.00 0.00 C ATOM 118 O LEU A 9 1.164 -7.074 -2.747 1.00 0.00 O ATOM 119 CB LEU A 9 0.477 -3.846 -3.453 1.00 0.00 C ATOM 120 CG LEU A 9 -0.587 -2.828 -3.864 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.026 -1.734 -4.725 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.726 -3.514 -4.602 1.00 0.00 C ATOM 0 H LEU A 9 -0.389 -3.443 -1.176 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.791 -5.535 -3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.283 -3.315 -2.945 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.902 -4.282 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.991 -2.369 -2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.746 -1.018 -5.008 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.806 -1.222 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.457 -2.176 -5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.473 -2.773 -4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.339 -4.001 -5.497 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.183 -4.260 -3.952 1.00 0.00 H new ATOM 134 N MET A 10 2.125 -5.479 -1.485 1.00 0.00 N ATOM 135 CA MET A 10 3.282 -6.297 -1.139 1.00 0.00 C ATOM 136 C MET A 10 2.935 -7.289 -0.033 1.00 0.00 C ATOM 137 O MET A 10 2.817 -8.465 -0.333 1.00 0.00 O ATOM 138 CB MET A 10 4.447 -5.410 -0.696 1.00 0.00 C ATOM 139 CG MET A 10 5.052 -4.593 -1.827 1.00 0.00 C ATOM 140 SD MET A 10 6.608 -3.811 -1.363 1.00 0.00 S ATOM 141 CE MET A 10 6.935 -2.817 -2.816 1.00 0.00 C ATOM 0 H MET A 10 2.133 -4.543 -1.080 1.00 0.00 H new ATOM 0 HA MET A 10 3.578 -6.857 -2.026 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.101 -4.733 0.086 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.223 -6.036 -0.255 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.218 -5.240 -2.689 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.342 -3.826 -2.136 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.869 -2.271 -2.681 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.016 -3.465 -3.689 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.119 -2.109 -2.964 1.00 0.00 H new TER 151 MET A 10