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+ -127:sc= 0.0126 (180deg=-0.148) USER MOD Single : A 2 LYS NZ :NH3+ -147:sc= -1.4 (180deg=-2.96!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0.996 K(o=1,f=-0.12) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 1.23 (180deg=0.883) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.0028) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.608 5.002 -4.546 1.00 3.89 N ATOM 2 CA ARG A 1 7.290 5.383 -3.991 1.00 3.38 C ATOM 3 C ARG A 1 7.145 4.843 -2.577 1.00 2.30 C ATOM 4 O ARG A 1 7.717 3.806 -2.242 1.00 2.51 O ATOM 5 CB ARG A 1 6.158 4.848 -4.869 1.00 4.31 C ATOM 6 CG ARG A 1 6.148 5.423 -6.274 1.00 5.04 C ATOM 7 CD ARG A 1 5.012 4.845 -7.097 1.00 5.93 C ATOM 8 NE ARG A 1 4.930 5.447 -8.426 1.00 6.73 N ATOM 9 CZ ARG A 1 3.923 5.241 -9.274 1.00 7.76 C ATOM 10 NH1 ARG A 1 2.924 4.432 -8.941 1.00 8.16 N ATOM 11 NH2 ARG A 1 3.919 5.845 -10.455 1.00 8.60 N ATOM 0 H1 ARG A 1 9.096 5.851 -4.895 1.00 3.89 H new ATOM 0 H2 ARG A 1 9.181 4.554 -3.803 1.00 3.89 H new ATOM 0 H3 ARG A 1 8.474 4.332 -5.330 1.00 3.89 H new ATOM 0 HA ARG A 1 7.228 6.471 -3.969 1.00 3.38 H new ATOM 0 HB2 ARG A 1 6.241 3.763 -4.931 1.00 4.31 H new ATOM 0 HB3 ARG A 1 5.204 5.068 -4.390 1.00 4.31 H new ATOM 0 HG2 ARG A 1 6.049 6.507 -6.225 1.00 5.04 H new ATOM 0 HG3 ARG A 1 7.099 5.211 -6.763 1.00 5.04 H new ATOM 0 HD2 ARG A 1 5.149 3.768 -7.196 1.00 5.93 H new ATOM 0 HD3 ARG A 1 4.070 5.000 -6.571 1.00 5.93 H new ATOM 0 HE ARG A 1 5.689 6.061 -8.722 1.00 6.73 H new ATOM 0 HH11 ARG A 1 2.926 3.966 -8.034 1.00 8.16 H new ATOM 0 HH12 ARG A 1 2.155 4.277 -9.593 1.00 8.16 H new ATOM 0 HH21 ARG A 1 4.686 6.466 -10.713 1.00 8.60 H new ATOM 0 HH22 ARG A 1 3.149 5.688 -11.105 1.00 8.60 H new ATOM 27 N LYS A 2 6.381 5.548 -1.752 1.00 1.85 N ATOM 28 CA LYS A 2 6.199 5.164 -0.360 1.00 1.47 C ATOM 29 C LYS A 2 5.161 4.055 -0.239 1.00 1.21 C ATOM 30 O LYS A 2 4.044 4.273 0.237 1.00 1.99 O ATOM 31 CB LYS A 2 5.787 6.371 0.481 1.00 2.41 C ATOM 32 CG LYS A 2 6.819 7.489 0.482 1.00 3.34 C ATOM 33 CD LYS A 2 6.478 8.584 1.486 1.00 4.07 C ATOM 34 CE LYS A 2 6.914 8.232 2.902 1.00 4.97 C ATOM 35 NZ LYS A 2 6.110 7.133 3.503 1.00 5.50 N ATOM 0 H LYS A 2 5.876 6.391 -2.025 1.00 1.85 H new ATOM 0 HA LYS A 2 7.151 4.788 0.016 1.00 1.47 H new ATOM 0 HB2 LYS A 2 4.841 6.760 0.105 1.00 2.41 H new ATOM 0 HB3 LYS A 2 5.613 6.047 1.507 1.00 2.41 H new ATOM 0 HG2 LYS A 2 7.800 7.076 0.716 1.00 3.34 H new ATOM 0 HG3 LYS A 2 6.885 7.921 -0.516 1.00 3.34 H new ATOM 0 HD2 LYS A 2 6.958 9.514 1.182 1.00 4.07 H new ATOM 0 HD3 LYS A 2 5.403 8.762 1.474 1.00 4.07 H new ATOM 0 HE2 LYS A 2 7.965 7.942 2.891 1.00 4.97 H new ATOM 0 HE3 LYS A 2 6.835 9.118 3.531 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 6.023 7.287 4.528 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 5.163 7.120 3.073 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 6.581 6.223 3.329 1.00 5.50 H new ATOM 49 N VAL A 3 5.540 2.868 -0.686 1.00 1.00 N ATOM 50 CA VAL A 3 4.666 1.709 -0.639 1.00 0.81 C ATOM 51 C VAL A 3 5.391 0.524 0.001 1.00 0.68 C ATOM 52 O VAL A 3 6.445 0.091 -0.468 1.00 0.89 O ATOM 53 CB VAL A 3 4.157 1.318 -2.051 1.00 1.19 C ATOM 54 CG1 VAL A 3 3.246 2.399 -2.611 1.00 1.82 C ATOM 55 CG2 VAL A 3 5.313 1.070 -3.011 1.00 2.01 C ATOM 0 H VAL A 3 6.458 2.682 -1.090 1.00 1.00 H new ATOM 0 HA VAL A 3 3.800 1.974 -0.032 1.00 0.81 H new ATOM 0 HB VAL A 3 3.592 0.392 -1.949 1.00 1.19 H new ATOM 0 HG11 VAL A 3 2.900 2.106 -3.602 1.00 1.82 H new ATOM 0 HG12 VAL A 3 2.388 2.530 -1.951 1.00 1.82 H new ATOM 0 HG13 VAL A 3 3.796 3.337 -2.682 1.00 1.82 H new ATOM 0 HG21 VAL A 3 4.920 0.798 -3.991 1.00 2.01 H new ATOM 0 HG22 VAL A 3 5.913 1.975 -3.099 1.00 2.01 H new ATOM 0 HG23 VAL A 3 5.934 0.259 -2.631 1.00 2.01 H new ATOM 65 N PRO A 4 4.850 0.011 1.117 1.00 0.61 N ATOM 66 CA PRO A 4 5.439 -1.124 1.832 1.00 0.79 C ATOM 67 C PRO A 4 5.328 -2.422 1.038 1.00 0.95 C ATOM 68 O PRO A 4 6.302 -3.161 0.894 1.00 1.76 O ATOM 69 CB PRO A 4 4.617 -1.210 3.121 1.00 0.96 C ATOM 70 CG PRO A 4 3.325 -0.540 2.806 1.00 0.77 C ATOM 71 CD PRO A 4 3.636 0.515 1.782 1.00 0.75 C ATOM 0 HA PRO A 4 6.506 -0.985 2.008 1.00 0.79 H new ATOM 0 HB2 PRO A 4 4.460 -2.247 3.420 1.00 0.96 H new ATOM 0 HB3 PRO A 4 5.127 -0.714 3.947 1.00 0.96 H new ATOM 0 HG2 PRO A 4 2.600 -1.256 2.419 1.00 0.77 H new ATOM 0 HG3 PRO A 4 2.889 -0.097 3.701 1.00 0.77 H new ATOM 0 HD2 PRO A 4 2.816 0.641 1.075 1.00 0.75 H new ATOM 0 HD3 PRO A 4 3.808 1.486 2.247 1.00 0.75 H new ATOM 79 N THR A 5 4.137 -2.682 0.518 1.00 1.01 N ATOM 80 CA THR A 5 3.875 -3.879 -0.261 1.00 1.21 C ATOM 81 C THR A 5 2.489 -3.786 -0.893 1.00 0.94 C ATOM 82 O THR A 5 1.632 -3.040 -0.407 1.00 1.74 O ATOM 83 CB THR A 5 3.979 -5.154 0.611 1.00 2.13 C ATOM 84 OG1 THR A 5 3.851 -6.327 -0.201 1.00 2.94 O ATOM 85 CG2 THR A 5 2.914 -5.164 1.700 1.00 2.63 C ATOM 0 H THR A 5 3.328 -2.070 0.625 1.00 1.01 H new ATOM 0 HA THR A 5 4.630 -3.950 -1.044 1.00 1.21 H new ATOM 0 HB THR A 5 4.960 -5.152 1.087 1.00 2.13 H new ATOM 0 HG1 THR A 5 3.920 -7.125 0.364 1.00 2.94 H new ATOM 0 HG21 THR A 5 3.012 -6.071 2.296 1.00 2.63 H new ATOM 0 HG22 THR A 5 3.042 -4.292 2.342 1.00 2.63 H new ATOM 0 HG23 THR A 5 1.925 -5.136 1.242 1.00 2.63 H new ATOM 93 N GLY A 6 2.281 -4.519 -1.978 1.00 0.93 N ATOM 94 CA GLY A 6 1.003 -4.493 -2.658 1.00 1.30 C ATOM 95 C GLY A 6 0.822 -3.245 -3.499 1.00 0.91 C ATOM 96 O GLY A 6 1.739 -2.429 -3.623 1.00 1.67 O ATOM 0 H GLY A 6 2.978 -5.133 -2.400 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.915 -5.373 -3.295 1.00 1.30 H new ATOM 0 HA3 GLY A 6 0.201 -4.551 -1.922 1.00 1.30 H new ATOM 100 N SER A 7 -0.360 -3.096 -4.074 1.00 0.94 N ATOM 101 CA SER A 7 -0.677 -1.934 -4.884 1.00 1.39 C ATOM 102 C SER A 7 -1.052 -0.757 -3.988 1.00 1.37 C ATOM 103 O SER A 7 -2.228 -0.401 -3.874 1.00 2.27 O ATOM 104 CB SER A 7 -1.826 -2.266 -5.839 1.00 2.10 C ATOM 105 OG SER A 7 -1.563 -3.465 -6.554 1.00 2.59 O ATOM 0 H SER A 7 -1.120 -3.771 -3.993 1.00 0.94 H new ATOM 0 HA SER A 7 0.199 -1.657 -5.471 1.00 1.39 H new ATOM 0 HB2 SER A 7 -2.753 -2.370 -5.276 1.00 2.10 H new ATOM 0 HB3 SER A 7 -1.970 -1.444 -6.540 1.00 2.10 H new ATOM 0 HG SER A 7 -2.312 -3.658 -7.156 1.00 2.59 H new ATOM 111 N ASN A 8 -0.037 -0.175 -3.341 1.00 0.84 N ATOM 112 CA ASN A 8 -0.210 0.951 -2.413 1.00 0.87 C ATOM 113 C ASN A 8 -0.874 0.493 -1.115 1.00 0.68 C ATOM 114 O ASN A 8 -1.616 -0.490 -1.100 1.00 0.88 O ATOM 115 CB ASN A 8 -1.038 2.089 -3.037 1.00 1.18 C ATOM 116 CG ASN A 8 -0.367 2.726 -4.237 1.00 2.01 C ATOM 117 OD1 ASN A 8 0.435 3.649 -4.099 1.00 2.80 O ATOM 118 ND2 ASN A 8 -0.706 2.253 -5.423 1.00 2.52 N ATOM 0 H ASN A 8 0.933 -0.472 -3.446 1.00 0.84 H new ATOM 0 HA ASN A 8 0.787 1.332 -2.194 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -2.011 1.700 -3.337 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -1.220 2.854 -2.282 1.00 1.18 H new ATOM 0 HD21 ASN A 8 -0.299 2.654 -6.268 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -1.375 1.486 -5.494 1.00 2.52 H new ATOM 125 N PRO A 9 -0.609 1.192 -0.001 1.00 0.87 N ATOM 126 CA PRO A 9 -1.237 0.924 1.273 1.00 0.93 C ATOM 127 C PRO A 9 -2.390 1.874 1.505 1.00 0.96 C ATOM 128 O PRO A 9 -2.605 2.368 2.612 1.00 1.45 O ATOM 129 CB PRO A 9 -0.098 1.202 2.242 1.00 1.59 C ATOM 130 CG PRO A 9 0.649 2.341 1.614 1.00 2.06 C ATOM 131 CD PRO A 9 0.336 2.311 0.130 1.00 1.44 C ATOM 0 HA PRO A 9 -1.659 -0.077 1.364 1.00 0.93 H new ATOM 0 HB2 PRO A 9 -0.472 1.468 3.231 1.00 1.59 H new ATOM 0 HB3 PRO A 9 0.541 0.328 2.367 1.00 1.59 H new ATOM 0 HG2 PRO A 9 0.345 3.291 2.053 1.00 2.06 H new ATOM 0 HG3 PRO A 9 1.721 2.240 1.784 1.00 2.06 H new ATOM 0 HD2 PRO A 9 -0.105 3.250 -0.206 1.00 1.44 H new ATOM 0 HD3 PRO A 9 1.234 2.149 -0.466 1.00 1.44 H new ATOM 139 N GLN A 10 -3.120 2.135 0.439 1.00 1.00 N ATOM 140 CA GLN A 10 -4.229 3.054 0.490 1.00 1.62 C ATOM 141 C GLN A 10 -5.462 2.345 1.045 1.00 1.92 C ATOM 142 O GLN A 10 -6.439 2.980 1.442 1.00 2.47 O ATOM 143 CB GLN A 10 -4.503 3.620 -0.910 1.00 2.07 C ATOM 144 CG GLN A 10 -5.668 4.593 -0.983 1.00 2.87 C ATOM 145 CD GLN A 10 -5.492 5.787 -0.072 1.00 3.51 C ATOM 146 OE1 GLN A 10 -4.934 6.811 -0.469 1.00 4.11 O ATOM 147 NE2 GLN A 10 -5.956 5.661 1.157 1.00 3.83 N ATOM 0 H GLN A 10 -2.960 1.718 -0.478 1.00 1.00 H new ATOM 0 HA GLN A 10 -3.984 3.885 1.152 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -3.604 4.123 -1.266 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -4.696 2.791 -1.591 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -5.782 4.939 -2.010 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -6.588 4.072 -0.718 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -6.412 4.795 1.444 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -5.859 6.430 1.820 1.00 3.83 H new ATOM 156 N LYS A 11 -5.380 1.013 1.097 1.00 1.77 N ATOM 157 CA LYS A 11 -6.503 0.163 1.512 1.00 2.28 C ATOM 158 C LYS A 11 -7.707 0.354 0.596 1.00 2.91 C ATOM 159 O LYS A 11 -8.833 0.001 0.954 1.00 3.43 O ATOM 160 CB LYS A 11 -6.924 0.431 2.968 1.00 2.82 C ATOM 161 CG LYS A 11 -5.938 -0.070 4.015 1.00 3.38 C ATOM 162 CD LYS A 11 -4.728 0.839 4.151 1.00 4.36 C ATOM 163 CE LYS A 11 -5.090 2.175 4.778 1.00 5.17 C ATOM 164 NZ LYS A 11 -3.891 3.027 4.990 1.00 6.02 N ATOM 0 H LYS A 11 -4.537 0.493 0.854 1.00 1.77 H new ATOM 0 HA LYS A 11 -6.153 -0.867 1.439 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -7.061 1.504 3.101 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -7.892 -0.038 3.145 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -6.442 -0.146 4.978 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -5.607 -1.074 3.748 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -3.970 0.346 4.760 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -4.288 1.007 3.168 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -5.799 2.698 4.136 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -5.589 2.006 5.732 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -4.184 4.020 5.091 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -3.397 2.722 5.853 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -3.252 2.936 4.175 1.00 6.02 H new ATOM 178 N ASN A 12 -7.465 0.896 -0.588 1.00 3.38 N ATOM 179 CA ASN A 12 -8.537 1.215 -1.515 1.00 4.48 C ATOM 180 C ASN A 12 -8.031 1.130 -2.948 1.00 5.03 C ATOM 181 O ASN A 12 -8.162 0.049 -3.560 1.00 5.37 O ATOM 182 CB ASN A 12 -9.087 2.616 -1.225 1.00 5.23 C ATOM 183 CG ASN A 12 -10.310 2.946 -2.058 1.00 6.47 C ATOM 184 OD1 ASN A 12 -10.202 3.485 -3.160 1.00 7.00 O ATOM 185 ND2 ASN A 12 -11.484 2.627 -1.540 1.00 7.19 N ATOM 186 OXT ASN A 12 -7.479 2.130 -3.452 1.00 5.49 O ATOM 0 H ASN A 12 -6.531 1.124 -0.929 1.00 3.38 H new ATOM 0 HA ASN A 12 -9.342 0.492 -1.386 1.00 4.48 H new ATOM 0 HB2 ASN A 12 -9.341 2.691 -0.168 1.00 5.23 H new ATOM 0 HB3 ASN A 12 -8.310 3.355 -1.419 1.00 5.23 H new ATOM 0 HD21 ASN A 12 -12.341 2.827 -2.057 1.00 7.19 H new ATOM 0 HD22 ASN A 12 -11.533 2.181 -0.624 1.00 7.19 H new TER 193 ASN A 12