USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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+ -117:sc= -0.0589 (180deg=-0.229) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.528 X(o=-0.53,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.930 -0.537 -5.496 1.00 5.33 N ATOM 2 CA ARG A 1 0.629 -1.480 -4.391 1.00 4.32 C ATOM 3 C ARG A 1 1.878 -2.256 -3.985 1.00 4.18 C ATOM 4 O ARG A 1 1.860 -3.482 -3.894 1.00 4.74 O ATOM 5 CB ARG A 1 -0.470 -2.458 -4.813 1.00 4.91 C ATOM 6 CG ARG A 1 -1.819 -1.803 -5.049 1.00 5.44 C ATOM 7 CD ARG A 1 -2.817 -2.788 -5.637 1.00 6.11 C ATOM 8 NE ARG A 1 -2.376 -3.303 -6.934 1.00 6.79 N ATOM 9 CZ ARG A 1 -3.041 -4.219 -7.636 1.00 7.57 C ATOM 10 NH1 ARG A 1 -4.179 -4.717 -7.175 1.00 7.74 N ATOM 11 NH2 ARG A 1 -2.569 -4.633 -8.805 1.00 8.39 N ATOM 0 H1 ARG A 1 0.772 0.439 -5.172 1.00 5.33 H new ATOM 0 H2 ARG A 1 1.922 -0.649 -5.787 1.00 5.33 H new ATOM 0 H3 ARG A 1 0.307 -0.739 -6.304 1.00 5.33 H new ATOM 0 HA ARG A 1 0.285 -0.899 -3.535 1.00 4.32 H new ATOM 0 HB2 ARG A 1 -0.159 -2.966 -5.726 1.00 4.91 H new ATOM 0 HB3 ARG A 1 -0.578 -3.222 -4.043 1.00 4.91 H new ATOM 0 HG2 ARG A 1 -2.204 -1.410 -4.108 1.00 5.44 H new ATOM 0 HG3 ARG A 1 -1.701 -0.955 -5.724 1.00 5.44 H new ATOM 0 HD2 ARG A 1 -2.958 -3.619 -4.945 1.00 6.11 H new ATOM 0 HD3 ARG A 1 -3.785 -2.300 -5.750 1.00 6.11 H new ATOM 0 HE ARG A 1 -1.507 -2.938 -7.324 1.00 6.79 H new ATOM 0 HH11 ARG A 1 -4.549 -4.399 -6.279 1.00 7.74 H new ATOM 0 HH12 ARG A 1 -4.685 -5.418 -7.716 1.00 7.74 H new ATOM 0 HH21 ARG A 1 -1.696 -4.250 -9.167 1.00 8.39 H new ATOM 0 HH22 ARG A 1 -3.079 -5.335 -9.341 1.00 8.39 H new ATOM 27 N LEU A 2 2.961 -1.536 -3.751 1.00 3.65 N ATOM 28 CA LEU A 2 4.207 -2.130 -3.322 1.00 3.53 C ATOM 29 C LEU A 2 4.826 -1.270 -2.234 1.00 2.73 C ATOM 30 O LEU A 2 5.190 -0.120 -2.490 1.00 3.21 O ATOM 31 CB LEU A 2 5.158 -2.225 -4.506 1.00 3.90 C ATOM 32 CG LEU A 2 4.847 -3.322 -5.530 1.00 4.38 C ATOM 33 CD1 LEU A 2 5.825 -3.250 -6.693 1.00 5.35 C ATOM 34 CD2 LEU A 2 4.900 -4.699 -4.881 1.00 4.39 C ATOM 0 H LEU A 2 2.997 -0.522 -3.854 1.00 3.65 H new ATOM 0 HA LEU A 2 4.021 -3.130 -2.930 1.00 3.53 H new ATOM 0 HB2 LEU A 2 5.162 -1.265 -5.022 1.00 3.90 H new ATOM 0 HB3 LEU A 2 6.166 -2.386 -4.125 1.00 3.90 H new ATOM 0 HG LEU A 2 3.837 -3.160 -5.908 1.00 4.38 H new ATOM 0 HD11 LEU A 2 5.593 -4.035 -7.413 1.00 5.35 H new ATOM 0 HD12 LEU A 2 5.743 -2.277 -7.178 1.00 5.35 H new ATOM 0 HD13 LEU A 2 6.841 -3.386 -6.323 1.00 5.35 H new ATOM 0 HD21 LEU A 2 4.676 -5.462 -5.627 1.00 4.39 H new ATOM 0 HD22 LEU A 2 5.896 -4.871 -4.474 1.00 4.39 H new ATOM 0 HD23 LEU A 2 4.166 -4.751 -4.077 1.00 4.39 H new ATOM 46 N VAL A 3 4.923 -1.822 -1.027 1.00 1.81 N ATOM 47 CA VAL A 3 5.456 -1.102 0.129 1.00 1.16 C ATOM 48 C VAL A 3 4.464 -0.030 0.592 1.00 0.79 C ATOM 49 O VAL A 3 3.953 0.742 -0.223 1.00 1.09 O ATOM 50 CB VAL A 3 6.833 -0.456 -0.176 1.00 1.42 C ATOM 51 CG1 VAL A 3 7.353 0.329 1.020 1.00 2.24 C ATOM 52 CG2 VAL A 3 7.843 -1.519 -0.586 1.00 2.32 C ATOM 0 H VAL A 3 4.635 -2.779 -0.822 1.00 1.81 H new ATOM 0 HA VAL A 3 5.601 -1.829 0.928 1.00 1.16 H new ATOM 0 HB VAL A 3 6.697 0.240 -1.004 1.00 1.42 H new ATOM 0 HG11 VAL A 3 8.319 0.769 0.774 1.00 2.24 H new ATOM 0 HG12 VAL A 3 6.647 1.121 1.270 1.00 2.24 H new ATOM 0 HG13 VAL A 3 7.466 -0.340 1.873 1.00 2.24 H new ATOM 0 HG21 VAL A 3 8.803 -1.047 -0.796 1.00 2.32 H new ATOM 0 HG22 VAL A 3 7.962 -2.239 0.223 1.00 2.32 H new ATOM 0 HG23 VAL A 3 7.488 -2.033 -1.479 1.00 2.32 H new ATOM 62 N PRO A 4 4.152 0.014 1.900 1.00 1.19 N ATOM 63 CA PRO A 4 3.202 0.987 2.458 1.00 1.55 C ATOM 64 C PRO A 4 3.664 2.432 2.274 1.00 1.20 C ATOM 65 O PRO A 4 4.253 3.035 3.175 1.00 1.69 O ATOM 66 CB PRO A 4 3.139 0.637 3.949 1.00 2.47 C ATOM 67 CG PRO A 4 3.691 -0.743 4.057 1.00 2.67 C ATOM 68 CD PRO A 4 4.683 -0.886 2.940 1.00 1.97 C ATOM 0 HA PRO A 4 2.237 0.928 1.955 1.00 1.55 H new ATOM 0 HB2 PRO A 4 3.723 1.341 4.542 1.00 2.47 H new ATOM 0 HB3 PRO A 4 2.115 0.680 4.319 1.00 2.47 H new ATOM 0 HG2 PRO A 4 4.169 -0.896 5.024 1.00 2.67 H new ATOM 0 HG3 PRO A 4 2.899 -1.487 3.972 1.00 2.67 H new ATOM 0 HD2 PRO A 4 5.686 -0.593 3.252 1.00 1.97 H new ATOM 0 HD3 PRO A 4 4.747 -1.915 2.587 1.00 1.97 H new ATOM 76 N SER A 5 3.394 2.971 1.098 1.00 0.70 N ATOM 77 CA SER A 5 3.759 4.331 0.757 1.00 1.12 C ATOM 78 C SER A 5 2.788 4.875 -0.283 1.00 0.92 C ATOM 79 O SER A 5 2.307 4.126 -1.141 1.00 1.52 O ATOM 80 CB SER A 5 5.197 4.364 0.231 1.00 1.85 C ATOM 81 OG SER A 5 5.431 3.289 -0.666 1.00 2.58 O ATOM 0 H SER A 5 2.912 2.473 0.350 1.00 0.70 H new ATOM 0 HA SER A 5 3.703 4.960 1.645 1.00 1.12 H new ATOM 0 HB2 SER A 5 5.382 5.312 -0.274 1.00 1.85 H new ATOM 0 HB3 SER A 5 5.896 4.306 1.066 1.00 1.85 H new ATOM 0 HG SER A 5 6.355 3.330 -0.991 1.00 2.58 H new ATOM 87 N GLY A 6 2.480 6.161 -0.193 1.00 0.53 N ATOM 88 CA GLY A 6 1.525 6.757 -1.105 1.00 0.54 C ATOM 89 C GLY A 6 0.101 6.381 -0.749 1.00 0.40 C ATOM 90 O GLY A 6 -0.124 5.676 0.235 1.00 0.40 O ATOM 0 H GLY A 6 2.874 6.802 0.495 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.631 7.842 -1.085 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.743 6.434 -2.123 1.00 0.54 H new ATOM 94 N PRO A 7 -0.891 6.839 -1.518 1.00 0.49 N ATOM 95 CA PRO A 7 -2.285 6.518 -1.257 1.00 0.53 C ATOM 96 C PRO A 7 -2.703 5.196 -1.875 1.00 0.57 C ATOM 97 O PRO A 7 -2.247 4.832 -2.962 1.00 0.78 O ATOM 98 CB PRO A 7 -3.026 7.686 -1.903 1.00 0.79 C ATOM 99 CG PRO A 7 -2.160 8.096 -3.051 1.00 0.90 C ATOM 100 CD PRO A 7 -0.740 7.718 -2.690 1.00 0.71 C ATOM 0 HA PRO A 7 -2.493 6.397 -0.194 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.018 7.387 -2.242 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.164 8.506 -1.198 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -2.472 7.595 -3.967 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -2.240 9.168 -3.231 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.243 7.204 -3.513 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.141 8.597 -2.455 1.00 0.71 H new ATOM 108 N ASN A 8 -3.578 4.493 -1.164 1.00 0.65 N ATOM 109 CA ASN A 8 -4.016 3.153 -1.550 1.00 0.83 C ATOM 110 C ASN A 8 -2.819 2.260 -1.881 1.00 0.79 C ATOM 111 O ASN A 8 -2.700 1.769 -3.006 1.00 1.02 O ATOM 112 CB ASN A 8 -4.976 3.218 -2.745 1.00 1.11 C ATOM 113 CG ASN A 8 -6.220 4.034 -2.452 1.00 1.84 C ATOM 114 OD1 ASN A 8 -6.232 5.251 -2.633 1.00 2.65 O ATOM 115 ND2 ASN A 8 -7.279 3.373 -2.012 1.00 2.25 N ATOM 0 H ASN A 8 -4.005 4.835 -0.303 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.545 2.718 -0.702 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.456 3.650 -3.600 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -5.268 2.206 -3.027 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -8.145 3.873 -1.810 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -7.229 2.364 -1.875 1.00 2.25 H new ATOM 122 N PRO A 9 -1.896 2.069 -0.915 1.00 0.71 N ATOM 123 CA PRO A 9 -0.735 1.185 -1.089 1.00 0.86 C ATOM 124 C PRO A 9 -1.135 -0.279 -1.295 1.00 0.96 C ATOM 125 O PRO A 9 -2.226 -0.577 -1.777 1.00 1.99 O ATOM 126 CB PRO A 9 0.042 1.334 0.227 1.00 0.94 C ATOM 127 CG PRO A 9 -0.469 2.585 0.853 1.00 0.91 C ATOM 128 CD PRO A 9 -1.894 2.725 0.406 1.00 0.73 C ATOM 0 HA PRO A 9 -0.161 1.456 -1.975 1.00 0.86 H new ATOM 0 HB2 PRO A 9 -0.121 0.475 0.878 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.115 1.397 0.044 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.406 2.530 1.940 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.123 3.446 0.542 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.583 2.240 1.098 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -2.194 3.771 0.337 1.00 0.73 H new ATOM 136 N LEU A 10 -0.238 -1.195 -0.937 1.00 0.60 N ATOM 137 CA LEU A 10 -0.527 -2.624 -1.029 1.00 0.59 C ATOM 138 C LEU A 10 -1.777 -2.959 -0.218 1.00 0.53 C ATOM 139 O LEU A 10 -2.599 -3.787 -0.620 1.00 0.85 O ATOM 140 CB LEU A 10 0.671 -3.440 -0.528 1.00 0.85 C ATOM 141 CG LEU A 10 0.484 -4.961 -0.550 1.00 1.22 C ATOM 142 CD1 LEU A 10 0.238 -5.456 -1.968 1.00 1.94 C ATOM 143 CD2 LEU A 10 1.697 -5.649 0.053 1.00 1.97 C ATOM 0 H LEU A 10 0.692 -0.974 -0.582 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.709 -2.881 -2.073 1.00 0.59 H new ATOM 0 HB2 LEU A 10 1.540 -3.189 -1.136 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.897 -3.133 0.493 1.00 0.85 H new ATOM 0 HG LEU A 10 -0.391 -5.208 0.050 1.00 1.22 H new ATOM 0 HD11 LEU A 10 0.108 -6.538 -1.958 1.00 1.94 H new ATOM 0 HD12 LEU A 10 -0.661 -4.986 -2.366 1.00 1.94 H new ATOM 0 HD13 LEU A 10 1.091 -5.198 -2.596 1.00 1.94 H new ATOM 0 HD21 LEU A 10 1.551 -6.729 0.031 1.00 1.97 H new ATOM 0 HD22 LEU A 10 2.585 -5.391 -0.523 1.00 1.97 H new ATOM 0 HD23 LEU A 10 1.826 -5.321 1.084 1.00 1.97 H new ATOM 155 N HIS A 11 -1.913 -2.297 0.919 1.00 0.78 N ATOM 156 CA HIS A 11 -3.092 -2.434 1.754 1.00 1.07 C ATOM 157 C HIS A 11 -4.126 -1.383 1.362 1.00 1.13 C ATOM 158 O HIS A 11 -4.067 -0.242 1.821 1.00 1.78 O ATOM 159 CB HIS A 11 -2.708 -2.280 3.231 1.00 1.65 C ATOM 160 CG HIS A 11 -3.844 -2.481 4.187 1.00 2.27 C ATOM 161 ND1 HIS A 11 -4.128 -3.693 4.775 1.00 2.69 N ATOM 162 CD2 HIS A 11 -4.762 -1.609 4.671 1.00 3.00 C ATOM 163 CE1 HIS A 11 -5.167 -3.558 5.575 1.00 3.39 C ATOM 164 NE2 HIS A 11 -5.569 -2.305 5.530 1.00 3.63 N ATOM 0 H HIS A 11 -1.213 -1.653 1.287 1.00 0.78 H new ATOM 0 HA HIS A 11 -3.523 -3.424 1.608 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -1.920 -2.995 3.466 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -2.291 -1.285 3.384 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -4.842 -0.560 4.425 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -5.613 -4.343 6.168 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -6.355 -1.916 6.051 1.00 3.63 H new ATOM 173 N ASN A 12 -5.059 -1.767 0.507 1.00 1.22 N ATOM 174 CA ASN A 12 -6.108 -0.858 0.060 1.00 1.61 C ATOM 175 C ASN A 12 -7.492 -1.419 0.385 1.00 2.36 C ATOM 176 O ASN A 12 -8.091 -2.106 -0.470 1.00 2.92 O ATOM 177 CB ASN A 12 -5.972 -0.539 -1.445 1.00 1.56 C ATOM 178 CG ASN A 12 -5.618 -1.737 -2.325 1.00 2.33 C ATOM 179 OD1 ASN A 12 -4.948 -1.584 -3.347 1.00 2.99 O ATOM 180 ND2 ASN A 12 -6.080 -2.926 -1.964 1.00 2.95 N ATOM 181 OXT ASN A 12 -7.973 -1.179 1.512 1.00 2.95 O ATOM 0 H ASN A 12 -5.114 -2.703 0.106 1.00 1.22 H new ATOM 0 HA ASN A 12 -5.991 0.079 0.604 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -6.911 -0.112 -1.798 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -5.206 0.226 -1.572 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -5.883 -3.746 -2.538 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -6.632 -3.021 -1.112 1.00 2.95 H new TER 188 ASN A 12