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+ 173:sc= -0.0495 (180deg=-0.118) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.16 K(o=-1.2,f=-2.8!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.922 -4.093 4.192 1.00 5.33 N ATOM 2 CA ARG A 1 -1.005 -2.969 3.896 1.00 4.32 C ATOM 3 C ARG A 1 0.425 -3.336 4.282 1.00 4.18 C ATOM 4 O ARG A 1 0.790 -3.330 5.456 1.00 4.74 O ATOM 5 CB ARG A 1 -1.454 -1.696 4.629 1.00 4.91 C ATOM 6 CG ARG A 1 -1.703 -1.889 6.112 1.00 5.44 C ATOM 7 CD ARG A 1 -2.084 -0.585 6.790 1.00 6.11 C ATOM 8 NE ARG A 1 -2.348 -0.770 8.215 1.00 6.79 N ATOM 9 CZ ARG A 1 -2.115 0.157 9.145 1.00 7.57 C ATOM 10 NH1 ARG A 1 -1.578 1.325 8.811 1.00 7.74 N ATOM 11 NH2 ARG A 1 -2.418 -0.088 10.412 1.00 8.39 N ATOM 0 H1 ARG A 1 -2.905 -3.790 4.037 1.00 5.33 H new ATOM 0 H2 ARG A 1 -1.704 -4.894 3.565 1.00 5.33 H new ATOM 0 H3 ARG A 1 -1.803 -4.386 5.183 1.00 5.33 H new ATOM 0 HA ARG A 1 -1.034 -2.772 2.824 1.00 4.32 H new ATOM 0 HB2 ARG A 1 -0.694 -0.926 4.497 1.00 4.91 H new ATOM 0 HB3 ARG A 1 -2.367 -1.325 4.164 1.00 4.91 H new ATOM 0 HG2 ARG A 1 -2.498 -2.620 6.256 1.00 5.44 H new ATOM 0 HG3 ARG A 1 -0.807 -2.296 6.582 1.00 5.44 H new ATOM 0 HD2 ARG A 1 -1.280 0.140 6.661 1.00 6.11 H new ATOM 0 HD3 ARG A 1 -2.969 -0.170 6.308 1.00 6.11 H new ATOM 0 HE ARG A 1 -2.735 -1.664 8.517 1.00 6.79 H new ATOM 0 HH11 ARG A 1 -1.341 1.518 7.838 1.00 7.74 H new ATOM 0 HH12 ARG A 1 -1.403 2.029 9.528 1.00 7.74 H new ATOM 0 HH21 ARG A 1 -2.829 -0.984 10.674 1.00 8.39 H new ATOM 0 HH22 ARG A 1 -2.241 0.620 11.125 1.00 8.39 H new ATOM 27 N LEU A 2 1.228 -3.671 3.285 1.00 3.65 N ATOM 28 CA LEU A 2 2.600 -4.087 3.528 1.00 3.53 C ATOM 29 C LEU A 2 3.557 -2.920 3.324 1.00 2.73 C ATOM 30 O LEU A 2 4.073 -2.354 4.287 1.00 3.21 O ATOM 31 CB LEU A 2 2.971 -5.247 2.601 1.00 3.90 C ATOM 32 CG LEU A 2 4.370 -5.828 2.800 1.00 4.38 C ATOM 33 CD1 LEU A 2 4.488 -6.495 4.161 1.00 5.35 C ATOM 34 CD2 LEU A 2 4.690 -6.816 1.689 1.00 4.39 C ATOM 0 H LEU A 2 0.955 -3.663 2.302 1.00 3.65 H new ATOM 0 HA LEU A 2 2.683 -4.423 4.562 1.00 3.53 H new ATOM 0 HB2 LEU A 2 2.242 -6.046 2.738 1.00 3.90 H new ATOM 0 HB3 LEU A 2 2.881 -4.907 1.569 1.00 3.90 H new ATOM 0 HG LEU A 2 5.093 -5.013 2.760 1.00 4.38 H new ATOM 0 HD11 LEU A 2 5.492 -6.902 4.281 1.00 5.35 H new ATOM 0 HD12 LEU A 2 4.298 -5.761 4.944 1.00 5.35 H new ATOM 0 HD13 LEU A 2 3.759 -7.302 4.235 1.00 5.35 H new ATOM 0 HD21 LEU A 2 5.689 -7.224 1.841 1.00 4.39 H new ATOM 0 HD22 LEU A 2 3.962 -7.627 1.702 1.00 4.39 H new ATOM 0 HD23 LEU A 2 4.649 -6.307 0.726 1.00 4.39 H new ATOM 46 N VAL A 3 3.776 -2.555 2.070 1.00 1.81 N ATOM 47 CA VAL A 3 4.689 -1.471 1.741 1.00 1.16 C ATOM 48 C VAL A 3 3.940 -0.144 1.652 1.00 0.79 C ATOM 49 O VAL A 3 3.009 -0.007 0.859 1.00 1.09 O ATOM 50 CB VAL A 3 5.416 -1.737 0.404 1.00 1.42 C ATOM 51 CG1 VAL A 3 6.366 -0.597 0.063 1.00 2.24 C ATOM 52 CG2 VAL A 3 6.166 -3.060 0.459 1.00 2.32 C ATOM 0 H VAL A 3 3.333 -2.994 1.263 1.00 1.81 H new ATOM 0 HA VAL A 3 5.430 -1.416 2.539 1.00 1.16 H new ATOM 0 HB VAL A 3 4.665 -1.797 -0.384 1.00 1.42 H new ATOM 0 HG11 VAL A 3 6.865 -0.810 -0.883 1.00 2.24 H new ATOM 0 HG12 VAL A 3 5.803 0.332 -0.025 1.00 2.24 H new ATOM 0 HG13 VAL A 3 7.112 -0.496 0.852 1.00 2.24 H new ATOM 0 HG21 VAL A 3 6.672 -3.231 -0.491 1.00 2.32 H new ATOM 0 HG22 VAL A 3 6.903 -3.028 1.262 1.00 2.32 H new ATOM 0 HG23 VAL A 3 5.461 -3.870 0.646 1.00 2.32 H new ATOM 62 N PRO A 4 4.316 0.840 2.484 1.00 1.19 N ATOM 63 CA PRO A 4 3.733 2.180 2.435 1.00 1.55 C ATOM 64 C PRO A 4 4.156 2.926 1.174 1.00 1.20 C ATOM 65 O PRO A 4 5.265 3.460 1.095 1.00 1.69 O ATOM 66 CB PRO A 4 4.287 2.880 3.685 1.00 2.47 C ATOM 67 CG PRO A 4 4.914 1.804 4.508 1.00 2.67 C ATOM 68 CD PRO A 4 5.324 0.728 3.547 1.00 1.97 C ATOM 0 HA PRO A 4 2.644 2.150 2.414 1.00 1.55 H new ATOM 0 HB2 PRO A 4 5.018 3.642 3.415 1.00 2.47 H new ATOM 0 HB3 PRO A 4 3.492 3.382 4.237 1.00 2.47 H new ATOM 0 HG2 PRO A 4 5.775 2.185 5.056 1.00 2.67 H new ATOM 0 HG3 PRO A 4 4.211 1.419 5.247 1.00 2.67 H new ATOM 0 HD2 PRO A 4 6.333 0.888 3.166 1.00 1.97 H new ATOM 0 HD3 PRO A 4 5.312 -0.257 4.014 1.00 1.97 H new ATOM 76 N SER A 5 3.278 2.950 0.187 1.00 0.70 N ATOM 77 CA SER A 5 3.584 3.573 -1.086 1.00 1.12 C ATOM 78 C SER A 5 2.431 4.470 -1.532 1.00 0.92 C ATOM 79 O SER A 5 1.557 4.051 -2.296 1.00 1.52 O ATOM 80 CB SER A 5 3.865 2.492 -2.138 1.00 1.85 C ATOM 81 OG SER A 5 4.362 3.053 -3.344 1.00 2.58 O ATOM 0 H SER A 5 2.344 2.543 0.244 1.00 0.70 H new ATOM 0 HA SER A 5 4.473 4.194 -0.973 1.00 1.12 H new ATOM 0 HB2 SER A 5 4.588 1.778 -1.743 1.00 1.85 H new ATOM 0 HB3 SER A 5 2.950 1.937 -2.344 1.00 1.85 H new ATOM 0 HG SER A 5 4.532 2.338 -3.992 1.00 2.58 H new ATOM 87 N GLY A 6 2.431 5.703 -1.042 1.00 0.53 N ATOM 88 CA GLY A 6 1.399 6.651 -1.409 1.00 0.54 C ATOM 89 C GLY A 6 0.037 6.267 -0.866 1.00 0.40 C ATOM 90 O GLY A 6 -0.054 5.580 0.156 1.00 0.40 O ATOM 0 H GLY A 6 3.131 6.064 -0.394 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.669 7.639 -1.037 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.346 6.723 -2.495 1.00 0.54 H new ATOM 94 N PRO A 7 -1.045 6.706 -1.526 1.00 0.49 N ATOM 95 CA PRO A 7 -2.408 6.352 -1.127 1.00 0.53 C ATOM 96 C PRO A 7 -2.684 4.866 -1.323 1.00 0.57 C ATOM 97 O PRO A 7 -2.273 4.278 -2.328 1.00 0.78 O ATOM 98 CB PRO A 7 -3.291 7.193 -2.054 1.00 0.79 C ATOM 99 CG PRO A 7 -2.432 7.494 -3.234 1.00 0.90 C ATOM 100 CD PRO A 7 -1.025 7.586 -2.709 1.00 0.71 C ATOM 0 HA PRO A 7 -2.590 6.545 -0.070 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.188 6.647 -2.347 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.621 8.108 -1.562 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -2.517 6.712 -3.988 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -2.734 8.428 -3.708 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.297 7.250 -3.448 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.761 8.610 -2.444 1.00 0.71 H new ATOM 108 N ASN A 8 -3.376 4.268 -0.353 1.00 0.65 N ATOM 109 CA ASN A 8 -3.663 2.832 -0.366 1.00 0.83 C ATOM 110 C ASN A 8 -2.363 2.032 -0.476 1.00 0.79 C ATOM 111 O ASN A 8 -2.185 1.284 -1.436 1.00 1.02 O ATOM 112 CB ASN A 8 -4.599 2.464 -1.530 1.00 1.11 C ATOM 113 CG ASN A 8 -5.979 3.095 -1.423 1.00 1.84 C ATOM 114 OD1 ASN A 8 -6.146 4.187 -0.878 1.00 2.65 O ATOM 115 ND2 ASN A 8 -6.980 2.410 -1.951 1.00 2.25 N ATOM 0 H ASN A 8 -3.751 4.760 0.458 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.162 2.582 0.570 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.138 2.774 -2.468 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -4.706 1.380 -1.571 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -7.929 2.783 -1.915 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -6.803 1.509 -2.394 1.00 2.25 H new ATOM 122 N PRO A 9 -1.461 2.178 0.531 1.00 0.71 N ATOM 123 CA PRO A 9 -0.102 1.652 0.555 1.00 0.86 C ATOM 124 C PRO A 9 0.196 0.550 -0.459 1.00 0.96 C ATOM 125 O PRO A 9 0.845 0.792 -1.477 1.00 1.99 O ATOM 126 CB PRO A 9 -0.018 1.134 1.988 1.00 0.94 C ATOM 127 CG PRO A 9 -0.877 2.072 2.782 1.00 0.91 C ATOM 128 CD PRO A 9 -1.691 2.879 1.791 1.00 0.73 C ATOM 0 HA PRO A 9 0.633 2.407 0.276 1.00 0.86 H new ATOM 0 HB2 PRO A 9 -0.380 0.108 2.060 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.010 1.136 2.350 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -1.530 1.518 3.456 1.00 0.91 H new ATOM 0 HG3 PRO A 9 -0.263 2.727 3.400 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.748 2.897 2.056 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -1.357 3.915 1.743 1.00 0.73 H new ATOM 136 N LEU A 10 -0.279 -0.653 -0.180 1.00 0.60 N ATOM 137 CA LEU A 10 -0.109 -1.767 -1.099 1.00 0.59 C ATOM 138 C LEU A 10 -1.381 -2.604 -1.114 1.00 0.53 C ATOM 139 O LEU A 10 -1.445 -3.665 -1.734 1.00 0.85 O ATOM 140 CB LEU A 10 1.098 -2.618 -0.685 1.00 0.85 C ATOM 141 CG LEU A 10 1.538 -3.674 -1.703 1.00 1.22 C ATOM 142 CD1 LEU A 10 2.009 -3.015 -2.990 1.00 1.94 C ATOM 143 CD2 LEU A 10 2.632 -4.554 -1.121 1.00 1.97 C ATOM 0 H LEU A 10 -0.785 -0.883 0.675 1.00 0.60 H new ATOM 0 HA LEU A 10 0.077 -1.386 -2.103 1.00 0.59 H new ATOM 0 HB2 LEU A 10 1.940 -1.953 -0.490 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.863 -3.119 0.254 1.00 0.85 H new ATOM 0 HG LEU A 10 0.679 -4.303 -1.936 1.00 1.22 H new ATOM 0 HD11 LEU A 10 2.317 -3.782 -3.700 1.00 1.94 H new ATOM 0 HD12 LEU A 10 1.195 -2.430 -3.418 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.853 -2.359 -2.775 1.00 1.94 H new ATOM 0 HD21 LEU A 10 2.932 -5.298 -1.859 1.00 1.97 H new ATOM 0 HD22 LEU A 10 3.492 -3.939 -0.857 1.00 1.97 H new ATOM 0 HD23 LEU A 10 2.258 -5.057 -0.229 1.00 1.97 H new ATOM 155 N HIS A 11 -2.396 -2.090 -0.431 1.00 0.78 N ATOM 156 CA HIS A 11 -3.676 -2.767 -0.286 1.00 1.07 C ATOM 157 C HIS A 11 -4.624 -1.858 0.476 1.00 1.13 C ATOM 158 O HIS A 11 -4.189 -1.117 1.361 1.00 1.78 O ATOM 159 CB HIS A 11 -3.509 -4.093 0.467 1.00 1.65 C ATOM 160 CG HIS A 11 -4.731 -4.963 0.458 1.00 2.27 C ATOM 161 ND1 HIS A 11 -4.940 -5.950 -0.481 1.00 2.69 N ATOM 162 CD2 HIS A 11 -5.811 -4.995 1.277 1.00 3.00 C ATOM 163 CE1 HIS A 11 -6.091 -6.547 -0.242 1.00 3.39 C ATOM 164 NE2 HIS A 11 -6.639 -5.987 0.818 1.00 3.63 N ATOM 0 H HIS A 11 -2.353 -1.186 0.040 1.00 0.78 H new ATOM 0 HA HIS A 11 -4.079 -2.988 -1.274 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -2.680 -4.646 0.026 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -3.236 -3.879 1.500 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -5.986 -4.358 2.131 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -6.513 -7.358 -0.817 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -7.534 -6.249 1.230 1.00 3.63 H new ATOM 173 N ASN A 12 -5.897 -1.895 0.109 1.00 1.22 N ATOM 174 CA ASN A 12 -6.933 -1.147 0.809 1.00 1.61 C ATOM 175 C ASN A 12 -8.295 -1.511 0.239 1.00 2.36 C ATOM 176 O ASN A 12 -9.018 -2.297 0.887 1.00 2.92 O ATOM 177 CB ASN A 12 -6.693 0.361 0.704 1.00 1.56 C ATOM 178 CG ASN A 12 -7.730 1.175 1.457 1.00 2.33 C ATOM 179 OD1 ASN A 12 -8.704 1.657 0.880 1.00 2.99 O ATOM 180 ND2 ASN A 12 -7.533 1.327 2.759 1.00 2.95 N ATOM 181 OXT ASN A 12 -8.620 -1.049 -0.874 1.00 2.95 O ATOM 0 H ASN A 12 -6.241 -2.443 -0.680 1.00 1.22 H new ATOM 0 HA ASN A 12 -6.901 -1.413 1.866 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -5.702 0.595 1.093 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -6.701 0.653 -0.346 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -8.201 1.858 3.317 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -6.713 0.913 3.203 1.00 2.95 H new TER 188 ASN A 12