USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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+ -120:sc= 0.0968 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.193 K(o=-0.19,f=-5.2!) USER MOD Single : A 3 HIS : no HD1:sc= -0.566 X(o=-0.57,f=-0.34) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.105 9.963 -4.786 1.00 23.44 N ATOM 2 CA GLY A 1 -2.248 9.851 -3.346 1.00 44.43 C ATOM 3 C GLY A 1 -0.948 9.484 -2.659 1.00 20.11 C ATOM 4 O GLY A 1 0.087 9.345 -3.310 1.00 40.13 O ATOM 0 H1 GLY A 1 -2.357 10.926 -5.086 1.00 23.44 H new ATOM 0 H2 GLY A 1 -1.120 9.764 -5.054 1.00 23.44 H new ATOM 0 H3 GLY A 1 -2.735 9.279 -5.252 1.00 23.44 H new ATOM 0 HA2 GLY A 1 -2.612 10.797 -2.946 1.00 44.43 H new ATOM 0 HA3 GLY A 1 -3.001 9.097 -3.117 1.00 44.43 H new ATOM 10 N ASN A 2 -1.001 9.328 -1.340 1.00 75.42 N ATOM 11 CA ASN A 2 0.184 8.978 -0.565 1.00 10.05 C ATOM 12 C ASN A 2 -0.027 7.667 0.187 1.00 31.21 C ATOM 13 O ASN A 2 0.178 7.594 1.399 1.00 72.24 O ATOM 14 CB ASN A 2 0.522 10.097 0.423 1.00 52.32 C ATOM 15 CG ASN A 2 -0.571 10.309 1.451 1.00 65.32 C ATOM 16 OD1 ASN A 2 -1.696 9.837 1.285 1.00 10.33 O ATOM 17 ND2 ASN A 2 -0.246 11.025 2.522 1.00 4.30 N ATOM 0 H ASN A 2 -1.850 9.438 -0.786 1.00 75.42 H new ATOM 0 HA ASN A 2 1.016 8.850 -1.257 1.00 10.05 H new ATOM 0 HB2 ASN A 2 1.455 9.858 0.933 1.00 52.32 H new ATOM 0 HB3 ASN A 2 0.687 11.025 -0.125 1.00 52.32 H new ATOM 0 HD21 ASN A 2 -0.941 11.202 3.247 1.00 4.30 H new ATOM 0 HD22 ASN A 2 0.699 11.397 2.619 1.00 4.30 H new ATOM 24 N HIS A 3 -0.436 6.633 -0.542 1.00 4.14 N ATOM 25 CA HIS A 3 -0.673 5.324 0.057 1.00 53.53 C ATOM 26 C HIS A 3 -0.001 4.225 -0.760 1.00 11.35 C ATOM 27 O HIS A 3 -0.615 3.631 -1.646 1.00 61.24 O ATOM 28 CB HIS A 3 -2.172 5.050 0.160 1.00 61.44 C ATOM 29 CG HIS A 3 -2.547 4.122 1.283 1.00 12.34 C ATOM 30 ND1 HIS A 3 -3.779 4.177 1.914 1.00 32.33 N ATOM 31 CD2 HIS A 3 -1.828 3.122 1.866 1.00 33.32 C ATOM 32 CE1 HIS A 3 -3.783 3.234 2.844 1.00 74.10 C ATOM 33 NE2 HIS A 3 -2.624 2.571 2.852 1.00 75.41 N ATOM 0 H HIS A 3 -0.610 6.676 -1.546 1.00 4.14 H new ATOM 0 HA HIS A 3 -0.242 5.327 1.058 1.00 53.53 H new ATOM 0 HB2 HIS A 3 -2.696 5.996 0.294 1.00 61.44 H new ATOM 0 HB3 HIS A 3 -2.519 4.624 -0.781 1.00 61.44 H new ATOM 0 HD2 HIS A 3 -0.825 2.817 1.606 1.00 33.32 H new ATOM 0 HE1 HIS A 3 -4.611 3.029 3.506 1.00 74.10 H new ATOM 0 HE2 HIS A 3 -2.373 1.800 3.471 1.00 75.41 H new ATOM 41 N TRP A 4 1.265 3.959 -0.455 1.00 42.12 N ATOM 42 CA TRP A 4 2.021 2.931 -1.161 1.00 73.21 C ATOM 43 C TRP A 4 1.962 1.603 -0.416 1.00 43.54 C ATOM 44 O TRP A 4 2.058 0.536 -1.022 1.00 25.14 O ATOM 45 CB TRP A 4 3.477 3.368 -1.335 1.00 15.05 C ATOM 46 CG TRP A 4 4.314 2.367 -2.072 1.00 63.53 C ATOM 47 CD1 TRP A 4 4.614 2.373 -3.404 1.00 1.52 C ATOM 48 CD2 TRP A 4 4.957 1.214 -1.519 1.00 44.31 C ATOM 49 NE1 TRP A 4 5.406 1.292 -3.712 1.00 45.13 N ATOM 50 CE2 TRP A 4 5.630 0.566 -2.573 1.00 1.33 C ATOM 51 CE3 TRP A 4 5.029 0.666 -0.235 1.00 31.34 C ATOM 52 CZ2 TRP A 4 6.365 -0.600 -2.380 1.00 13.50 C ATOM 53 CZ3 TRP A 4 5.759 -0.492 -0.046 1.00 53.20 C ATOM 54 CH2 TRP A 4 6.419 -1.115 -1.114 1.00 44.25 C ATOM 0 H TRP A 4 1.789 4.441 0.276 1.00 42.12 H new ATOM 0 HA TRP A 4 1.570 2.795 -2.144 1.00 73.21 H new ATOM 0 HB2 TRP A 4 3.502 4.317 -1.871 1.00 15.05 H new ATOM 0 HB3 TRP A 4 3.916 3.545 -0.353 1.00 15.05 H new ATOM 0 HD1 TRP A 4 4.279 3.117 -4.111 1.00 1.52 H new ATOM 0 HE1 TRP A 4 5.768 1.067 -4.639 1.00 45.13 H new ATOM 0 HE3 TRP A 4 4.523 1.139 0.594 1.00 31.34 H new ATOM 0 HZ2 TRP A 4 6.875 -1.081 -3.201 1.00 13.50 H new ATOM 0 HZ3 TRP A 4 5.822 -0.924 0.942 1.00 53.20 H new ATOM 0 HH2 TRP A 4 6.981 -2.019 -0.934 1.00 44.25 H new ATOM 65 N ALA A 5 1.802 1.675 0.902 1.00 33.23 N ATOM 66 CA ALA A 5 1.728 0.476 1.729 1.00 35.52 C ATOM 67 C ALA A 5 0.569 -0.417 1.299 1.00 74.51 C ATOM 68 O ALA A 5 0.610 -1.633 1.480 1.00 23.22 O ATOM 69 CB ALA A 5 1.588 0.856 3.195 1.00 22.33 C ATOM 0 H ALA A 5 1.721 2.550 1.419 1.00 33.23 H new ATOM 0 HA ALA A 5 2.653 -0.085 1.596 1.00 35.52 H new ATOM 0 HB1 ALA A 5 1.534 -0.048 3.802 1.00 22.33 H new ATOM 0 HB2 ALA A 5 2.451 1.448 3.502 1.00 22.33 H new ATOM 0 HB3 ALA A 5 0.679 1.441 3.334 1.00 22.33 H new ATOM 75 N VAL A 6 -0.463 0.196 0.728 1.00 2.42 N ATOM 76 CA VAL A 6 -1.634 -0.544 0.271 1.00 12.44 C ATOM 77 C VAL A 6 -1.276 -1.489 -0.869 1.00 23.13 C ATOM 78 O VAL A 6 -1.915 -2.524 -1.056 1.00 34.31 O ATOM 79 CB VAL A 6 -2.752 0.406 -0.193 1.00 75.44 C ATOM 80 CG1 VAL A 6 -2.297 1.216 -1.400 1.00 30.32 C ATOM 81 CG2 VAL A 6 -4.017 -0.376 -0.515 1.00 23.34 C ATOM 0 H VAL A 6 -0.512 1.203 0.571 1.00 2.42 H new ATOM 0 HA VAL A 6 -1.993 -1.126 1.120 1.00 12.44 H new ATOM 0 HB VAL A 6 -2.976 1.098 0.618 1.00 75.44 H new ATOM 0 HG11 VAL A 6 -3.100 1.882 -1.715 1.00 30.32 H new ATOM 0 HG12 VAL A 6 -1.420 1.806 -1.133 1.00 30.32 H new ATOM 0 HG13 VAL A 6 -2.045 0.540 -2.217 1.00 30.32 H new ATOM 0 HG21 VAL A 6 -4.797 0.312 -0.841 1.00 23.34 H new ATOM 0 HG22 VAL A 6 -3.809 -1.093 -1.310 1.00 23.34 H new ATOM 0 HG23 VAL A 6 -4.352 -0.908 0.375 1.00 23.34 H new ATOM 91 N GLY A 7 -0.249 -1.126 -1.631 1.00 32.43 N ATOM 92 CA GLY A 7 0.178 -1.953 -2.745 1.00 51.02 C ATOM 93 C GLY A 7 1.277 -2.923 -2.360 1.00 44.10 C ATOM 94 O GLY A 7 2.024 -3.397 -3.216 1.00 2.11 O ATOM 0 H GLY A 7 0.295 -0.274 -1.497 1.00 32.43 H new ATOM 0 HA2 GLY A 7 -0.677 -2.511 -3.128 1.00 51.02 H new ATOM 0 HA3 GLY A 7 0.530 -1.313 -3.554 1.00 51.02 H new ATOM 98 N HIS A 8 1.376 -3.220 -1.068 1.00 70.24 N ATOM 99 CA HIS A 8 2.392 -4.139 -0.571 1.00 33.35 C ATOM 100 C HIS A 8 1.751 -5.388 0.027 1.00 65.30 C ATOM 101 O HIS A 8 2.333 -6.473 -0.004 1.00 44.24 O ATOM 102 CB HIS A 8 3.266 -3.450 0.479 1.00 2.02 C ATOM 103 CG HIS A 8 4.302 -4.356 1.087 1.00 4.04 C ATOM 104 ND1 HIS A 8 5.450 -4.732 0.410 1.00 21.35 N ATOM 105 CD2 HIS A 8 4.333 -4.945 2.315 1.00 1.52 C ATOM 106 CE1 HIS A 8 6.138 -5.522 1.220 1.00 65.24 C ATOM 107 NE2 HIS A 8 5.502 -5.680 2.382 1.00 73.42 N ATOM 0 H HIS A 8 0.765 -2.837 -0.347 1.00 70.24 H new ATOM 0 HA HIS A 8 3.016 -4.439 -1.413 1.00 33.35 H new ATOM 0 HB2 HIS A 8 3.765 -2.596 0.021 1.00 2.02 H new ATOM 0 HB3 HIS A 8 2.628 -3.058 1.271 1.00 2.02 H new ATOM 0 HD2 HIS A 8 3.586 -4.855 3.090 1.00 1.52 H new ATOM 0 HE1 HIS A 8 7.086 -5.977 0.973 1.00 65.24 H new ATOM 0 HE2 HIS A 8 5.819 -6.240 3.173 1.00 73.42 H new ATOM 115 N LEU A 9 0.550 -5.226 0.571 1.00 5.32 N ATOM 116 CA LEU A 9 -0.172 -6.340 1.178 1.00 55.13 C ATOM 117 C LEU A 9 -1.304 -6.813 0.271 1.00 64.52 C ATOM 118 O LEU A 9 -1.329 -7.966 -0.157 1.00 33.32 O ATOM 119 CB LEU A 9 -0.732 -5.929 2.541 1.00 34.33 C ATOM 120 CG LEU A 9 0.250 -5.239 3.488 1.00 4.25 C ATOM 121 CD1 LEU A 9 -0.494 -4.577 4.638 1.00 50.12 C ATOM 122 CD2 LEU A 9 1.272 -6.236 4.017 1.00 52.15 C ATOM 0 H LEU A 9 0.055 -4.335 0.605 1.00 5.32 H new ATOM 0 HA LEU A 9 0.528 -7.164 1.314 1.00 55.13 H new ATOM 0 HB2 LEU A 9 -1.578 -5.262 2.378 1.00 34.33 H new ATOM 0 HB3 LEU A 9 -1.119 -6.820 3.036 1.00 34.33 H new ATOM 0 HG LEU A 9 0.780 -4.466 2.931 1.00 4.25 H new ATOM 0 HD11 LEU A 9 0.221 -4.091 5.302 1.00 50.12 H new ATOM 0 HD12 LEU A 9 -1.186 -3.833 4.243 1.00 50.12 H new ATOM 0 HD13 LEU A 9 -1.050 -5.332 5.194 1.00 50.12 H new ATOM 0 HD21 LEU A 9 1.963 -5.727 4.689 1.00 52.15 H new ATOM 0 HD22 LEU A 9 0.759 -7.031 4.558 1.00 52.15 H new ATOM 0 HD23 LEU A 9 1.827 -6.665 3.183 1.00 52.15 H new ATOM 134 N MET A 10 -2.239 -5.913 -0.017 1.00 61.20 N ATOM 135 CA MET A 10 -3.372 -6.237 -0.876 1.00 5.14 C ATOM 136 C MET A 10 -2.922 -6.437 -2.319 1.00 22.11 C ATOM 137 O MET A 10 -3.663 -6.145 -3.258 1.00 25.11 O ATOM 138 CB MET A 10 -4.425 -5.130 -0.806 1.00 44.25 C ATOM 139 CG MET A 10 -4.874 -4.805 0.610 1.00 64.11 C ATOM 140 SD MET A 10 -6.262 -3.656 0.652 1.00 60.43 S ATOM 141 CE MET A 10 -7.357 -4.489 1.799 1.00 74.44 C ATOM 0 H MET A 10 -2.234 -4.954 0.332 1.00 61.20 H new ATOM 0 HA MET A 10 -3.811 -7.169 -0.520 1.00 5.14 H new ATOM 0 HB2 MET A 10 -4.023 -4.228 -1.267 1.00 44.25 H new ATOM 0 HB3 MET A 10 -5.293 -5.428 -1.394 1.00 44.25 H new ATOM 0 HG2 MET A 10 -5.155 -5.727 1.118 1.00 64.11 H new ATOM 0 HG3 MET A 10 -4.037 -4.378 1.163 1.00 64.11 H new ATOM 0 HE1 MET A 10 -8.264 -3.899 1.930 1.00 74.44 H new ATOM 0 HE2 MET A 10 -7.617 -5.472 1.406 1.00 74.44 H new ATOM 0 HE3 MET A 10 -6.857 -4.604 2.761 1.00 74.44 H new TER 151 MET A 10