USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 99 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 ARG N :NH3+ -168:sc= -0.0334 (180deg=-0.25) USER MOD Single : A 2 LYS NZ :NH3+ 168:sc=-0.000268 (180deg=-0.156) USER MOD Single : A 5 THR OG1 : rot 163:sc= 0.575 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 10 GLN : amide:sc= -3.97! C(o=-4!,f=-6.3!) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -0.0185 (180deg=-0.186) USER MOD Single : A 12 ASN : amide:sc= -2.11 K(o=-2.1,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.656 4.390 4.330 1.00 3.89 N ATOM 2 CA ARG A 1 8.103 3.451 3.328 1.00 3.38 C ATOM 3 C ARG A 1 6.820 4.015 2.733 1.00 2.30 C ATOM 4 O ARG A 1 5.771 3.992 3.373 1.00 2.51 O ATOM 5 CB ARG A 1 7.807 2.092 3.970 1.00 4.31 C ATOM 6 CG ARG A 1 9.021 1.425 4.592 1.00 5.04 C ATOM 7 CD ARG A 1 8.645 0.109 5.251 1.00 5.93 C ATOM 8 NE ARG A 1 9.794 -0.543 5.872 1.00 6.73 N ATOM 9 CZ ARG A 1 9.737 -1.728 6.478 1.00 7.76 C ATOM 10 NH1 ARG A 1 8.591 -2.391 6.543 1.00 8.16 N ATOM 11 NH2 ARG A 1 10.827 -2.247 7.023 1.00 8.60 N ATOM 0 H1 ARG A 1 9.623 4.101 4.580 1.00 3.89 H new ATOM 0 H2 ARG A 1 8.674 5.351 3.933 1.00 3.89 H new ATOM 0 H3 ARG A 1 8.060 4.379 5.182 1.00 3.89 H new ATOM 0 HA ARG A 1 8.844 3.319 2.539 1.00 3.38 H new ATOM 0 HB2 ARG A 1 7.044 2.223 4.737 1.00 4.31 H new ATOM 0 HB3 ARG A 1 7.388 1.428 3.214 1.00 4.31 H new ATOM 0 HG2 ARG A 1 9.776 1.249 3.825 1.00 5.04 H new ATOM 0 HG3 ARG A 1 9.467 2.091 5.331 1.00 5.04 H new ATOM 0 HD2 ARG A 1 7.879 0.288 6.005 1.00 5.93 H new ATOM 0 HD3 ARG A 1 8.210 -0.557 4.506 1.00 5.93 H new ATOM 0 HE ARG A 1 10.693 -0.063 5.840 1.00 6.73 H new ATOM 0 HH11 ARG A 1 7.748 -1.994 6.128 1.00 8.16 H new ATOM 0 HH12 ARG A 1 8.552 -3.298 7.008 1.00 8.16 H new ATOM 0 HH21 ARG A 1 11.711 -1.739 6.979 1.00 8.60 H new ATOM 0 HH22 ARG A 1 10.783 -3.154 7.487 1.00 8.60 H new ATOM 27 N LYS A 2 6.901 4.518 1.510 1.00 1.85 N ATOM 28 CA LYS A 2 5.736 5.091 0.850 1.00 1.47 C ATOM 29 C LYS A 2 4.941 4.012 0.124 1.00 1.21 C ATOM 30 O LYS A 2 3.759 4.192 -0.174 1.00 1.99 O ATOM 31 CB LYS A 2 6.154 6.205 -0.115 1.00 2.41 C ATOM 32 CG LYS A 2 7.134 5.761 -1.189 1.00 3.34 C ATOM 33 CD LYS A 2 7.529 6.915 -2.098 1.00 4.07 C ATOM 34 CE LYS A 2 8.296 7.989 -1.355 1.00 4.97 C ATOM 35 NZ LYS A 2 9.602 7.495 -0.848 1.00 5.50 N ATOM 0 H LYS A 2 7.757 4.541 0.956 1.00 1.85 H new ATOM 0 HA LYS A 2 5.092 5.528 1.613 1.00 1.47 H new ATOM 0 HB2 LYS A 2 5.263 6.608 -0.596 1.00 2.41 H new ATOM 0 HB3 LYS A 2 6.602 7.017 0.457 1.00 2.41 H new ATOM 0 HG2 LYS A 2 8.026 5.345 -0.719 1.00 3.34 H new ATOM 0 HG3 LYS A 2 6.687 4.965 -1.784 1.00 3.34 H new ATOM 0 HD2 LYS A 2 8.139 6.537 -2.919 1.00 4.07 H new ATOM 0 HD3 LYS A 2 6.633 7.350 -2.540 1.00 4.07 H new ATOM 0 HE2 LYS A 2 8.463 8.838 -2.017 1.00 4.97 H new ATOM 0 HE3 LYS A 2 7.696 8.349 -0.519 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 10.178 8.300 -0.529 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 9.442 6.846 -0.051 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 10.102 6.992 -1.609 1.00 5.50 H new ATOM 49 N VAL A 3 5.593 2.892 -0.148 1.00 1.00 N ATOM 50 CA VAL A 3 4.942 1.747 -0.768 1.00 0.81 C ATOM 51 C VAL A 3 5.346 0.436 -0.068 1.00 0.68 C ATOM 52 O VAL A 3 6.021 -0.407 -0.660 1.00 0.89 O ATOM 53 CB VAL A 3 5.264 1.647 -2.282 1.00 1.19 C ATOM 54 CG1 VAL A 3 4.502 2.703 -3.064 1.00 1.82 C ATOM 55 CG2 VAL A 3 6.758 1.787 -2.539 1.00 2.01 C ATOM 0 H VAL A 3 6.583 2.751 0.053 1.00 1.00 H new ATOM 0 HA VAL A 3 3.868 1.898 -0.656 1.00 0.81 H new ATOM 0 HB VAL A 3 4.949 0.660 -2.621 1.00 1.19 H new ATOM 0 HG11 VAL A 3 4.742 2.615 -4.124 1.00 1.82 H new ATOM 0 HG12 VAL A 3 3.431 2.559 -2.922 1.00 1.82 H new ATOM 0 HG13 VAL A 3 4.785 3.694 -2.709 1.00 1.82 H new ATOM 0 HG21 VAL A 3 6.952 1.713 -3.609 1.00 2.01 H new ATOM 0 HG22 VAL A 3 7.101 2.755 -2.175 1.00 2.01 H new ATOM 0 HG23 VAL A 3 7.293 0.993 -2.017 1.00 2.01 H new ATOM 65 N PRO A 4 4.964 0.254 1.217 1.00 0.61 N ATOM 66 CA PRO A 4 5.243 -0.985 1.959 1.00 0.79 C ATOM 67 C PRO A 4 4.728 -2.234 1.239 1.00 0.95 C ATOM 68 O PRO A 4 5.506 -3.113 0.864 1.00 1.76 O ATOM 69 CB PRO A 4 4.507 -0.792 3.297 1.00 0.96 C ATOM 70 CG PRO A 4 3.594 0.369 3.086 1.00 0.77 C ATOM 71 CD PRO A 4 4.263 1.235 2.059 1.00 0.75 C ATOM 0 HA PRO A 4 6.315 -1.147 2.072 1.00 0.79 H new ATOM 0 HB2 PRO A 4 3.947 -1.687 3.570 1.00 0.96 H new ATOM 0 HB3 PRO A 4 5.210 -0.596 4.107 1.00 0.96 H new ATOM 0 HG2 PRO A 4 2.615 0.038 2.740 1.00 0.77 H new ATOM 0 HG3 PRO A 4 3.436 0.916 4.015 1.00 0.77 H new ATOM 0 HD2 PRO A 4 3.540 1.817 1.487 1.00 0.75 H new ATOM 0 HD3 PRO A 4 4.954 1.944 2.515 1.00 0.75 H new ATOM 79 N THR A 5 3.418 -2.305 1.042 1.00 1.01 N ATOM 80 CA THR A 5 2.807 -3.422 0.338 1.00 1.21 C ATOM 81 C THR A 5 2.854 -3.211 -1.178 1.00 0.94 C ATOM 82 O THR A 5 3.511 -2.287 -1.658 1.00 1.74 O ATOM 83 CB THR A 5 1.355 -3.621 0.807 1.00 2.13 C ATOM 84 OG1 THR A 5 0.762 -2.348 1.101 1.00 2.94 O ATOM 85 CG2 THR A 5 1.301 -4.508 2.039 1.00 2.63 C ATOM 0 H THR A 5 2.756 -1.598 1.362 1.00 1.01 H new ATOM 0 HA THR A 5 3.378 -4.321 0.571 1.00 1.21 H new ATOM 0 HB THR A 5 0.798 -4.108 0.007 1.00 2.13 H new ATOM 0 HG1 THR A 5 -0.213 -2.441 1.132 1.00 2.94 H new ATOM 0 HG21 THR A 5 0.264 -4.634 2.352 1.00 2.63 H new ATOM 0 HG22 THR A 5 1.730 -5.482 1.805 1.00 2.63 H new ATOM 0 HG23 THR A 5 1.869 -4.045 2.846 1.00 2.63 H new ATOM 93 N GLY A 6 2.184 -4.070 -1.932 1.00 0.93 N ATOM 94 CA GLY A 6 2.192 -3.939 -3.375 1.00 1.30 C ATOM 95 C GLY A 6 1.136 -2.977 -3.885 1.00 0.91 C ATOM 96 O GLY A 6 1.444 -1.848 -4.267 1.00 1.67 O ATOM 0 H GLY A 6 1.637 -4.852 -1.573 1.00 0.93 H new ATOM 0 HA2 GLY A 6 3.175 -3.597 -3.698 1.00 1.30 H new ATOM 0 HA3 GLY A 6 2.032 -4.919 -3.825 1.00 1.30 H new ATOM 100 N SER A 7 -0.110 -3.425 -3.880 1.00 0.94 N ATOM 101 CA SER A 7 -1.208 -2.648 -4.435 1.00 1.39 C ATOM 102 C SER A 7 -1.739 -1.634 -3.424 1.00 1.37 C ATOM 103 O SER A 7 -2.253 -2.015 -2.369 1.00 2.27 O ATOM 104 CB SER A 7 -2.327 -3.595 -4.870 1.00 2.10 C ATOM 105 OG SER A 7 -1.828 -4.589 -5.752 1.00 2.59 O ATOM 0 H SER A 7 -0.387 -4.328 -3.495 1.00 0.94 H new ATOM 0 HA SER A 7 -0.839 -2.092 -5.297 1.00 1.39 H new ATOM 0 HB2 SER A 7 -2.771 -4.068 -3.994 1.00 2.10 H new ATOM 0 HB3 SER A 7 -3.118 -3.029 -5.362 1.00 2.10 H new ATOM 0 HG SER A 7 -2.558 -5.186 -6.018 1.00 2.59 H new ATOM 111 N ASN A 8 -1.604 -0.348 -3.762 1.00 0.84 N ATOM 112 CA ASN A 8 -2.099 0.749 -2.921 1.00 0.87 C ATOM 113 C ASN A 8 -1.619 0.608 -1.480 1.00 0.68 C ATOM 114 O ASN A 8 -2.415 0.343 -0.572 1.00 0.88 O ATOM 115 CB ASN A 8 -3.632 0.802 -2.956 1.00 1.18 C ATOM 116 CG ASN A 8 -4.172 1.171 -4.323 1.00 2.01 C ATOM 117 OD1 ASN A 8 -3.555 1.938 -5.061 1.00 2.80 O ATOM 118 ND2 ASN A 8 -5.324 0.622 -4.675 1.00 2.52 N ATOM 0 H ASN A 8 -1.151 -0.038 -4.622 1.00 0.84 H new ATOM 0 HA ASN A 8 -1.698 1.679 -3.324 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -4.032 -0.168 -2.661 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -3.983 1.528 -2.223 1.00 1.18 H new ATOM 0 HD21 ASN A 8 -5.731 0.830 -5.587 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -5.805 -0.009 -4.034 1.00 2.52 H new ATOM 125 N PRO A 9 -0.311 0.779 -1.238 1.00 0.87 N ATOM 126 CA PRO A 9 0.275 0.585 0.076 1.00 0.93 C ATOM 127 C PRO A 9 0.092 1.805 0.965 1.00 0.96 C ATOM 128 O PRO A 9 1.041 2.539 1.252 1.00 1.45 O ATOM 129 CB PRO A 9 1.760 0.341 -0.234 1.00 1.59 C ATOM 130 CG PRO A 9 1.862 0.320 -1.725 1.00 2.06 C ATOM 131 CD PRO A 9 0.725 1.156 -2.203 1.00 1.44 C ATOM 0 HA PRO A 9 -0.191 -0.233 0.626 1.00 0.93 H new ATOM 0 HB2 PRO A 9 2.383 1.128 0.190 1.00 1.59 H new ATOM 0 HB3 PRO A 9 2.100 -0.601 0.195 1.00 1.59 H new ATOM 0 HG2 PRO A 9 2.817 0.724 -2.061 1.00 2.06 H new ATOM 0 HG3 PRO A 9 1.793 -0.697 -2.111 1.00 2.06 H new ATOM 0 HD2 PRO A 9 0.952 2.222 -2.171 1.00 1.44 H new ATOM 0 HD3 PRO A 9 0.441 0.921 -3.229 1.00 1.44 H new ATOM 139 N GLN A 10 -1.148 2.025 1.377 1.00 1.00 N ATOM 140 CA GLN A 10 -1.469 3.080 2.327 1.00 1.62 C ATOM 141 C GLN A 10 -0.865 2.758 3.693 1.00 1.92 C ATOM 142 O GLN A 10 -0.645 3.648 4.514 1.00 2.47 O ATOM 143 CB GLN A 10 -2.993 3.285 2.402 1.00 2.07 C ATOM 144 CG GLN A 10 -3.814 1.996 2.451 1.00 2.87 C ATOM 145 CD GLN A 10 -3.852 1.360 3.824 1.00 3.51 C ATOM 146 OE1 GLN A 10 -3.796 2.050 4.838 1.00 4.11 O ATOM 147 NE2 GLN A 10 -3.940 0.038 3.865 1.00 3.83 N ATOM 0 H GLN A 10 -1.954 1.482 1.065 1.00 1.00 H new ATOM 0 HA GLN A 10 -1.031 4.019 1.988 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -3.222 3.878 3.287 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -3.310 3.868 1.537 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -4.833 2.211 2.130 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -3.399 1.282 1.739 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -3.984 -0.497 2.998 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -3.964 -0.444 4.764 1.00 3.83 H new ATOM 156 N LYS A 11 -0.592 1.470 3.896 1.00 1.77 N ATOM 157 CA LYS A 11 0.127 0.962 5.068 1.00 2.28 C ATOM 158 C LYS A 11 0.119 -0.558 5.015 1.00 2.91 C ATOM 159 O LYS A 11 1.068 -1.218 5.435 1.00 3.43 O ATOM 160 CB LYS A 11 -0.467 1.457 6.401 1.00 2.82 C ATOM 161 CG LYS A 11 -1.819 0.864 6.767 1.00 3.38 C ATOM 162 CD LYS A 11 -2.335 1.445 8.075 1.00 4.36 C ATOM 163 CE LYS A 11 -3.661 0.825 8.492 1.00 5.17 C ATOM 164 NZ LYS A 11 -3.538 -0.633 8.751 1.00 6.02 N ATOM 0 H LYS A 11 -0.867 0.737 3.242 1.00 1.77 H new ATOM 0 HA LYS A 11 1.147 1.346 5.033 1.00 2.28 H new ATOM 0 HB2 LYS A 11 0.239 1.232 7.201 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -0.564 2.542 6.357 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -2.535 1.063 5.969 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -1.733 -0.219 6.855 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -1.596 1.283 8.860 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -2.456 2.523 7.970 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -4.027 1.323 9.390 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -4.401 0.993 7.710 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -4.392 -0.972 9.238 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -3.430 -1.138 7.848 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -2.705 -0.810 9.348 1.00 6.02 H new ATOM 178 N ASN A 12 -0.967 -1.096 4.475 1.00 3.38 N ATOM 179 CA ASN A 12 -1.105 -2.527 4.257 1.00 4.48 C ATOM 180 C ASN A 12 -2.109 -2.760 3.137 1.00 5.03 C ATOM 181 O ASN A 12 -3.279 -3.069 3.434 1.00 5.37 O ATOM 182 CB ASN A 12 -1.567 -3.228 5.538 1.00 5.23 C ATOM 183 CG ASN A 12 -1.642 -4.741 5.398 1.00 6.47 C ATOM 184 OD1 ASN A 12 -2.494 -5.385 6.007 1.00 7.00 O ATOM 185 ND2 ASN A 12 -0.742 -5.320 4.621 1.00 7.19 N ATOM 186 OXT ASN A 12 -1.734 -2.570 1.962 1.00 5.49 O ATOM 0 H ASN A 12 -1.776 -0.551 4.176 1.00 3.38 H new ATOM 0 HA ASN A 12 -0.138 -2.944 3.977 1.00 4.48 H new ATOM 0 HB2 ASN A 12 -0.883 -2.978 6.349 1.00 5.23 H new ATOM 0 HB3 ASN A 12 -2.548 -2.846 5.820 1.00 5.23 H new ATOM 0 HD21 ASN A 12 -0.740 -6.334 4.511 1.00 7.19 H new ATOM 0 HD22 ASN A 12 -0.050 -4.752 4.131 1.00 7.19 H new TER 193 ASN A 12