USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -29:sc= 0.839 USER MOD Single : A 8 ASN : amide:sc= -0.398 X(o=-0.4,f=-0.23) USER MOD Single : A 11 HIS : no HD1:sc= -0.5 X(o=-0.5,f=-0.064) USER MOD Single : A 12 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.228 -1.725 -4.643 1.00 5.33 N ATOM 2 CA ARG A 1 1.573 -2.720 -3.764 1.00 4.32 C ATOM 3 C ARG A 1 2.281 -2.830 -2.418 1.00 4.18 C ATOM 4 O ARG A 1 1.651 -2.706 -1.376 1.00 4.74 O ATOM 5 CB ARG A 1 1.531 -4.093 -4.442 1.00 4.91 C ATOM 6 CG ARG A 1 0.942 -5.190 -3.569 1.00 5.44 C ATOM 7 CD ARG A 1 -0.537 -4.971 -3.289 1.00 6.11 C ATOM 8 NE ARG A 1 -1.358 -5.135 -4.487 1.00 6.79 N ATOM 9 CZ ARG A 1 -2.690 -5.168 -4.479 1.00 7.57 C ATOM 10 NH1 ARG A 1 -3.357 -5.019 -3.341 1.00 7.74 N ATOM 11 NH2 ARG A 1 -3.359 -5.347 -5.611 1.00 8.39 N ATOM 0 H1 ARG A 1 1.721 -1.676 -5.550 1.00 5.33 H new ATOM 0 H2 ARG A 1 2.210 -0.792 -4.185 1.00 5.33 H new ATOM 0 H3 ARG A 1 3.214 -2.008 -4.813 1.00 5.33 H new ATOM 0 HA ARG A 1 0.554 -2.377 -3.586 1.00 4.32 H new ATOM 0 HB2 ARG A 1 0.946 -4.018 -5.359 1.00 4.91 H new ATOM 0 HB3 ARG A 1 2.543 -4.376 -4.732 1.00 4.91 H new ATOM 0 HG2 ARG A 1 1.078 -6.154 -4.059 1.00 5.44 H new ATOM 0 HG3 ARG A 1 1.486 -5.232 -2.625 1.00 5.44 H new ATOM 0 HD2 ARG A 1 -0.868 -5.675 -2.525 1.00 6.11 H new ATOM 0 HD3 ARG A 1 -0.684 -3.969 -2.885 1.00 6.11 H new ATOM 0 HE ARG A 1 -0.882 -5.230 -5.384 1.00 6.79 H new ATOM 0 HH11 ARG A 1 -2.850 -4.878 -2.467 1.00 7.74 H new ATOM 0 HH12 ARG A 1 -4.377 -5.045 -3.340 1.00 7.74 H new ATOM 0 HH21 ARG A 1 -2.854 -5.460 -6.490 1.00 8.39 H new ATOM 0 HH22 ARG A 1 -4.379 -5.372 -5.602 1.00 8.39 H new ATOM 27 N LEU A 2 3.585 -3.055 -2.431 1.00 3.65 N ATOM 28 CA LEU A 2 4.316 -3.303 -1.196 1.00 3.53 C ATOM 29 C LEU A 2 4.648 -2.004 -0.469 1.00 2.73 C ATOM 30 O LEU A 2 5.806 -1.590 -0.416 1.00 3.21 O ATOM 31 CB LEU A 2 5.590 -4.108 -1.473 1.00 3.90 C ATOM 32 CG LEU A 2 5.379 -5.587 -1.828 1.00 4.38 C ATOM 33 CD1 LEU A 2 4.453 -6.254 -0.825 1.00 5.35 C ATOM 34 CD2 LEU A 2 4.839 -5.741 -3.241 1.00 4.39 C ATOM 0 H LEU A 2 4.157 -3.071 -3.276 1.00 3.65 H new ATOM 0 HA LEU A 2 3.669 -3.890 -0.544 1.00 3.53 H new ATOM 0 HB2 LEU A 2 6.129 -3.630 -2.291 1.00 3.90 H new ATOM 0 HB3 LEU A 2 6.231 -4.052 -0.593 1.00 3.90 H new ATOM 0 HG LEU A 2 6.349 -6.083 -1.783 1.00 4.38 H new ATOM 0 HD11 LEU A 2 4.317 -7.301 -1.096 1.00 5.35 H new ATOM 0 HD12 LEU A 2 4.890 -6.190 0.172 1.00 5.35 H new ATOM 0 HD13 LEU A 2 3.487 -5.750 -0.831 1.00 5.35 H new ATOM 0 HD21 LEU A 2 4.700 -6.799 -3.464 1.00 4.39 H new ATOM 0 HD22 LEU A 2 3.883 -5.224 -3.324 1.00 4.39 H new ATOM 0 HD23 LEU A 2 5.547 -5.311 -3.950 1.00 4.39 H new ATOM 46 N VAL A 3 3.597 -1.393 0.093 1.00 1.81 N ATOM 47 CA VAL A 3 3.661 -0.139 0.831 1.00 1.16 C ATOM 48 C VAL A 3 4.690 0.843 0.257 1.00 0.79 C ATOM 49 O VAL A 3 5.828 0.917 0.715 1.00 1.09 O ATOM 50 CB VAL A 3 3.928 -0.417 2.320 1.00 1.42 C ATOM 51 CG1 VAL A 3 4.117 0.874 3.110 1.00 2.24 C ATOM 52 CG2 VAL A 3 2.793 -1.235 2.914 1.00 2.32 C ATOM 0 H VAL A 3 2.653 -1.775 0.041 1.00 1.81 H new ATOM 0 HA VAL A 3 2.691 0.347 0.725 1.00 1.16 H new ATOM 0 HB VAL A 3 4.855 -0.986 2.389 1.00 1.42 H new ATOM 0 HG11 VAL A 3 4.303 0.636 4.157 1.00 2.24 H new ATOM 0 HG12 VAL A 3 4.966 1.426 2.707 1.00 2.24 H new ATOM 0 HG13 VAL A 3 3.217 1.484 3.031 1.00 2.24 H new ATOM 0 HG21 VAL A 3 2.994 -1.425 3.968 1.00 2.32 H new ATOM 0 HG22 VAL A 3 1.858 -0.684 2.817 1.00 2.32 H new ATOM 0 HG23 VAL A 3 2.712 -2.184 2.384 1.00 2.32 H new ATOM 62 N PRO A 4 4.295 1.616 -0.763 1.00 1.19 N ATOM 63 CA PRO A 4 5.162 2.627 -1.360 1.00 1.55 C ATOM 64 C PRO A 4 5.147 3.927 -0.557 1.00 1.20 C ATOM 65 O PRO A 4 5.720 4.934 -0.974 1.00 1.69 O ATOM 66 CB PRO A 4 4.540 2.831 -2.740 1.00 2.47 C ATOM 67 CG PRO A 4 3.085 2.570 -2.539 1.00 2.67 C ATOM 68 CD PRO A 4 2.979 1.557 -1.426 1.00 1.97 C ATOM 0 HA PRO A 4 6.209 2.325 -1.392 1.00 1.55 H new ATOM 0 HB2 PRO A 4 4.714 3.842 -3.108 1.00 2.47 H new ATOM 0 HB3 PRO A 4 4.968 2.147 -3.473 1.00 2.47 H new ATOM 0 HG2 PRO A 4 2.559 3.488 -2.279 1.00 2.67 H new ATOM 0 HG3 PRO A 4 2.629 2.190 -3.453 1.00 2.67 H new ATOM 0 HD2 PRO A 4 2.173 1.805 -0.736 1.00 1.97 H new ATOM 0 HD3 PRO A 4 2.771 0.559 -1.813 1.00 1.97 H new ATOM 76 N SER A 5 4.458 3.887 0.589 1.00 0.70 N ATOM 77 CA SER A 5 4.323 5.038 1.482 1.00 1.12 C ATOM 78 C SER A 5 3.400 6.085 0.865 1.00 0.92 C ATOM 79 O SER A 5 3.290 7.210 1.351 1.00 1.52 O ATOM 80 CB SER A 5 5.698 5.634 1.825 1.00 1.85 C ATOM 81 OG SER A 5 5.583 6.739 2.707 1.00 2.58 O ATOM 0 H SER A 5 3.977 3.051 0.922 1.00 0.70 H new ATOM 0 HA SER A 5 3.873 4.700 2.415 1.00 1.12 H new ATOM 0 HB2 SER A 5 6.324 4.867 2.281 1.00 1.85 H new ATOM 0 HB3 SER A 5 6.197 5.949 0.909 1.00 1.85 H new ATOM 0 HG SER A 5 4.724 7.187 2.560 1.00 2.58 H new ATOM 87 N GLY A 6 2.725 5.683 -0.195 1.00 0.53 N ATOM 88 CA GLY A 6 1.773 6.546 -0.859 1.00 0.54 C ATOM 89 C GLY A 6 0.355 6.132 -0.544 1.00 0.40 C ATOM 90 O GLY A 6 0.096 5.589 0.529 1.00 0.40 O ATOM 0 H GLY A 6 2.821 4.758 -0.615 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.932 7.578 -0.546 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.935 6.511 -1.936 1.00 0.54 H new ATOM 94 N PRO A 7 -0.589 6.384 -1.451 1.00 0.49 N ATOM 95 CA PRO A 7 -1.965 5.908 -1.308 1.00 0.53 C ATOM 96 C PRO A 7 -2.093 4.422 -1.619 1.00 0.57 C ATOM 97 O PRO A 7 -1.177 3.816 -2.179 1.00 0.78 O ATOM 98 CB PRO A 7 -2.726 6.742 -2.334 1.00 0.79 C ATOM 99 CG PRO A 7 -1.719 7.021 -3.395 1.00 0.90 C ATOM 100 CD PRO A 7 -0.403 7.179 -2.677 1.00 0.71 C ATOM 0 HA PRO A 7 -2.339 6.016 -0.290 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -3.584 6.199 -2.731 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.108 7.664 -1.894 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -1.675 6.206 -4.117 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -1.974 7.925 -3.949 1.00 0.90 H new ATOM 0 HD2 PRO A 7 0.429 6.807 -3.275 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.191 8.224 -2.451 1.00 0.71 H new ATOM 108 N ASN A 8 -3.243 3.857 -1.243 1.00 0.65 N ATOM 109 CA ASN A 8 -3.543 2.423 -1.393 1.00 0.83 C ATOM 110 C ASN A 8 -2.344 1.508 -1.083 1.00 0.79 C ATOM 111 O ASN A 8 -2.024 0.613 -1.868 1.00 1.02 O ATOM 112 CB ASN A 8 -4.116 2.115 -2.794 1.00 1.11 C ATOM 113 CG ASN A 8 -3.223 2.539 -3.953 1.00 1.84 C ATOM 114 OD1 ASN A 8 -2.346 1.794 -4.393 1.00 2.65 O ATOM 115 ND2 ASN A 8 -3.463 3.732 -4.476 1.00 2.25 N ATOM 0 H ASN A 8 -4.005 4.386 -0.820 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.302 2.199 -0.643 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.301 1.043 -2.869 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -5.080 2.613 -2.895 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -2.913 4.061 -5.270 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -4.198 4.322 -4.085 1.00 2.25 H new ATOM 122 N PRO A 9 -1.669 1.691 0.075 1.00 0.71 N ATOM 123 CA PRO A 9 -0.530 0.851 0.454 1.00 0.86 C ATOM 124 C PRO A 9 -0.945 -0.581 0.775 1.00 0.96 C ATOM 125 O PRO A 9 -1.589 -0.830 1.798 1.00 1.99 O ATOM 126 CB PRO A 9 0.038 1.523 1.713 1.00 0.94 C ATOM 127 CG PRO A 9 -0.604 2.864 1.772 1.00 0.91 C ATOM 128 CD PRO A 9 -1.938 2.715 1.099 1.00 0.73 C ATOM 0 HA PRO A 9 0.189 0.775 -0.362 1.00 0.86 H new ATOM 0 HB2 PRO A 9 -0.189 0.940 2.605 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.123 1.610 1.656 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.722 3.195 2.804 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.007 3.612 1.266 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.711 2.396 1.798 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -2.276 3.652 0.656 1.00 0.73 H new ATOM 136 N LEU A 10 -0.592 -1.499 -0.126 1.00 0.60 N ATOM 137 CA LEU A 10 -0.797 -2.940 0.059 1.00 0.59 C ATOM 138 C LEU A 10 -2.263 -3.332 -0.122 1.00 0.53 C ATOM 139 O LEU A 10 -2.571 -4.284 -0.837 1.00 0.85 O ATOM 140 CB LEU A 10 -0.274 -3.394 1.430 1.00 0.85 C ATOM 141 CG LEU A 10 0.567 -4.677 1.428 1.00 1.22 C ATOM 142 CD1 LEU A 10 1.119 -4.949 2.817 1.00 1.94 C ATOM 143 CD2 LEU A 10 -0.250 -5.865 0.943 1.00 1.97 C ATOM 0 H LEU A 10 -0.151 -1.262 -1.015 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.225 -3.453 -0.714 1.00 0.59 H new ATOM 0 HB2 LEU A 10 0.326 -2.589 1.855 1.00 0.85 H new ATOM 0 HB3 LEU A 10 -1.126 -3.541 2.093 1.00 0.85 H new ATOM 0 HG LEU A 10 1.400 -4.534 0.740 1.00 1.22 H new ATOM 0 HD11 LEU A 10 1.713 -5.862 2.800 1.00 1.94 H new ATOM 0 HD12 LEU A 10 1.746 -4.114 3.129 1.00 1.94 H new ATOM 0 HD13 LEU A 10 0.294 -5.066 3.520 1.00 1.94 H new ATOM 0 HD21 LEU A 10 0.370 -6.761 0.952 1.00 1.97 H new ATOM 0 HD22 LEU A 10 -1.107 -6.010 1.601 1.00 1.97 H new ATOM 0 HD23 LEU A 10 -0.600 -5.676 -0.072 1.00 1.97 H new ATOM 155 N HIS A 11 -3.158 -2.602 0.519 1.00 0.78 N ATOM 156 CA HIS A 11 -4.579 -2.876 0.418 1.00 1.07 C ATOM 157 C HIS A 11 -5.346 -1.602 0.101 1.00 1.13 C ATOM 158 O HIS A 11 -5.181 -0.583 0.774 1.00 1.78 O ATOM 159 CB HIS A 11 -5.095 -3.509 1.713 1.00 1.65 C ATOM 160 CG HIS A 11 -4.566 -4.892 1.943 1.00 2.27 C ATOM 161 ND1 HIS A 11 -3.656 -5.200 2.932 1.00 2.69 N ATOM 162 CD2 HIS A 11 -4.815 -6.052 1.293 1.00 3.00 C ATOM 163 CE1 HIS A 11 -3.370 -6.487 2.878 1.00 3.39 C ATOM 164 NE2 HIS A 11 -4.059 -7.027 1.892 1.00 3.63 N ATOM 0 H HIS A 11 -2.923 -1.811 1.118 1.00 0.78 H new ATOM 0 HA HIS A 11 -4.738 -3.583 -0.397 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -4.818 -2.876 2.556 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -6.184 -3.543 1.685 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -5.485 -6.186 0.457 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -2.687 -7.010 3.531 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -4.034 -8.010 1.619 1.00 3.63 H new ATOM 173 N ASN A 12 -6.175 -1.662 -0.928 1.00 1.22 N ATOM 174 CA ASN A 12 -6.938 -0.503 -1.364 1.00 1.61 C ATOM 175 C ASN A 12 -8.376 -0.600 -0.873 1.00 2.36 C ATOM 176 O ASN A 12 -9.068 -1.578 -1.216 1.00 2.92 O ATOM 177 CB ASN A 12 -6.882 -0.337 -2.894 1.00 1.56 C ATOM 178 CG ASN A 12 -7.431 -1.525 -3.665 1.00 2.33 C ATOM 179 OD1 ASN A 12 -8.616 -1.578 -3.991 1.00 2.99 O ATOM 180 ND2 ASN A 12 -6.568 -2.476 -3.984 1.00 2.95 N ATOM 181 OXT ASN A 12 -8.805 0.301 -0.127 1.00 2.95 O ATOM 0 H ASN A 12 -6.337 -2.505 -1.479 1.00 1.22 H new ATOM 0 HA ASN A 12 -6.485 0.386 -0.925 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -7.443 0.555 -3.173 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -5.847 -0.169 -3.193 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -6.878 -3.288 -4.518 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -5.593 -2.397 -3.696 1.00 2.95 H new TER 188 ASN A 12