USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 7 SER OG : rot -43:sc= 0.501 USER MOD Single : A 8 ASN :FLIP amide:sc= -1.3 F(o=-3.6!,f=-1.3) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.232 F(o=-3.1!,f=-0.23) USER MOD Single : A 15 ASN : amide:sc= -0.0672 K(o=-0.067,f=-7.3!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -7.440 -2.047 1.187 1.00 1.60 N ATOM 47 CA ASP A 3 -6.103 -1.517 1.391 1.00 1.40 C ATOM 48 C ASP A 3 -5.830 -0.393 0.411 1.00 0.92 C ATOM 49 O ASP A 3 -5.500 -0.629 -0.750 1.00 1.08 O ATOM 50 CB ASP A 3 -5.047 -2.613 1.245 1.00 2.20 C ATOM 51 CG ASP A 3 -5.095 -3.612 2.381 1.00 3.14 C ATOM 52 OD1 ASP A 3 -5.611 -4.728 2.175 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.624 -3.282 3.492 1.00 3.65 O ATOM 0 HA ASP A 3 -6.046 -1.125 2.407 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -5.196 -3.134 0.299 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -4.057 -2.158 1.206 1.00 2.20 H new ATOM 58 N GLU A 4 -5.989 0.827 0.886 1.00 0.75 N ATOM 59 CA GLU A 4 -5.789 2.012 0.063 1.00 0.68 C ATOM 60 C GLU A 4 -4.417 2.629 0.309 1.00 0.52 C ATOM 61 O GLU A 4 -4.131 3.743 -0.136 1.00 0.55 O ATOM 62 CB GLU A 4 -6.872 3.045 0.352 1.00 1.18 C ATOM 63 CG GLU A 4 -7.046 3.349 1.832 1.00 1.84 C ATOM 64 CD GLU A 4 -8.018 4.481 2.084 1.00 2.45 C ATOM 65 OE1 GLU A 4 -7.565 5.636 2.223 1.00 2.93 O ATOM 66 OE2 GLU A 4 -9.238 4.226 2.138 1.00 2.94 O ATOM 0 H GLU A 4 -6.259 1.028 1.849 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.849 1.705 -0.981 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -6.631 3.969 -0.174 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -7.820 2.687 -0.051 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.397 2.453 2.344 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -6.078 3.604 2.263 1.00 1.84 H new ATOM 73 N CYS A 5 -3.564 1.898 1.005 1.00 0.49 N ATOM 74 CA CYS A 5 -2.248 2.393 1.352 1.00 0.48 C ATOM 75 C CYS A 5 -1.354 2.527 0.114 1.00 0.36 C ATOM 76 O CYS A 5 -0.245 3.042 0.199 1.00 0.39 O ATOM 77 CB CYS A 5 -1.599 1.496 2.403 1.00 0.63 C ATOM 78 SG CYS A 5 -0.597 0.134 1.736 1.00 1.15 S ATOM 0 H CYS A 5 -3.763 0.956 1.341 1.00 0.49 H new ATOM 0 HA CYS A 5 -2.366 3.390 1.777 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.968 2.111 3.045 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -2.382 1.076 3.034 1.00 0.63 H new ATOM 83 N CYS A 6 -1.839 2.062 -1.033 1.00 0.32 N ATOM 84 CA CYS A 6 -1.147 2.259 -2.299 1.00 0.36 C ATOM 85 C CYS A 6 -0.989 3.746 -2.614 1.00 0.27 C ATOM 86 O CYS A 6 -0.060 4.145 -3.313 1.00 0.38 O ATOM 87 CB CYS A 6 -1.909 1.572 -3.427 1.00 0.47 C ATOM 88 SG CYS A 6 -1.716 -0.239 -3.480 1.00 1.33 S ATOM 0 H CYS A 6 -2.714 1.543 -1.110 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.154 1.818 -2.212 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.968 1.809 -3.329 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -1.576 1.988 -4.378 1.00 0.47 H new ATOM 93 N SER A 7 -1.886 4.567 -2.077 1.00 0.20 N ATOM 94 CA SER A 7 -1.809 6.009 -2.265 1.00 0.28 C ATOM 95 C SER A 7 -0.910 6.611 -1.187 1.00 0.27 C ATOM 96 O SER A 7 -0.914 7.817 -0.936 1.00 0.47 O ATOM 97 CB SER A 7 -3.209 6.626 -2.212 1.00 0.39 C ATOM 98 OG SER A 7 -3.179 8.003 -2.553 1.00 1.24 O ATOM 0 H SER A 7 -2.674 4.257 -1.508 1.00 0.20 H new ATOM 0 HA SER A 7 -1.382 6.226 -3.244 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.869 6.094 -2.897 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.624 6.506 -1.211 1.00 0.39 H new ATOM 0 HG SER A 7 -2.415 8.432 -2.115 1.00 1.24 H new ATOM 104 N ASN A 8 -0.151 5.739 -0.551 1.00 0.16 N ATOM 105 CA ASN A 8 0.774 6.110 0.499 1.00 0.16 C ATOM 106 C ASN A 8 2.114 5.496 0.182 1.00 0.14 C ATOM 107 O ASN A 8 2.334 4.314 0.456 1.00 0.18 O ATOM 108 CB ASN A 8 0.289 5.571 1.839 1.00 0.19 C ATOM 109 CG ASN A 8 -1.057 6.131 2.247 1.00 0.27 C ATOM 110 OD1 ASN A 8 -2.109 5.557 1.695 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -1.149 7.085 3.017 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.161 4.739 -0.753 1.00 0.16 H new ATOM 0 HA ASN A 8 0.847 7.196 0.559 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.224 4.484 1.786 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.024 5.809 2.608 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -0.308 7.498 3.421 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.066 7.464 3.252 1.00 0.32 H new ATOM 118 N PRO A 9 3.022 6.266 -0.413 1.00 0.18 N ATOM 119 CA PRO A 9 4.306 5.745 -0.865 1.00 0.22 C ATOM 120 C PRO A 9 5.073 5.037 0.240 1.00 0.22 C ATOM 121 O PRO A 9 5.850 4.130 -0.030 1.00 0.34 O ATOM 122 CB PRO A 9 5.054 6.995 -1.332 1.00 0.30 C ATOM 123 CG PRO A 9 3.985 7.964 -1.679 1.00 0.67 C ATOM 124 CD PRO A 9 2.880 7.705 -0.699 1.00 0.29 C ATOM 0 HA PRO A 9 4.186 4.991 -1.643 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.703 7.385 -0.548 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.688 6.779 -2.192 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.345 8.990 -1.603 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.643 7.821 -2.704 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.990 8.308 0.202 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.903 7.938 -1.122 1.00 0.29 H new ATOM 132 N VAL A 10 4.806 5.405 1.486 1.00 0.18 N ATOM 133 CA VAL A 10 5.538 4.836 2.611 1.00 0.25 C ATOM 134 C VAL A 10 5.089 3.400 2.866 1.00 0.25 C ATOM 135 O VAL A 10 5.896 2.535 3.212 1.00 0.34 O ATOM 136 CB VAL A 10 5.368 5.682 3.893 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.115 5.052 5.061 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.858 7.104 3.660 1.00 1.26 C ATOM 0 H VAL A 10 4.094 6.089 1.743 1.00 0.18 H new ATOM 0 HA VAL A 10 6.596 4.840 2.348 1.00 0.25 H new ATOM 0 HB VAL A 10 4.307 5.713 4.141 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.981 5.665 5.952 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.723 4.052 5.246 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.176 4.987 4.822 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.731 7.687 4.572 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.913 7.085 3.385 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.281 7.560 2.855 1.00 1.26 H new ATOM 148 N CYS A 11 3.809 3.136 2.655 1.00 0.25 N ATOM 149 CA CYS A 11 3.280 1.796 2.842 1.00 0.33 C ATOM 150 C CYS A 11 3.840 0.851 1.786 1.00 0.31 C ATOM 151 O CYS A 11 4.203 -0.288 2.083 1.00 0.39 O ATOM 152 CB CYS A 11 1.750 1.785 2.777 1.00 0.46 C ATOM 153 SG CYS A 11 1.020 0.122 2.964 1.00 1.29 S ATOM 0 H CYS A 11 3.122 3.828 2.356 1.00 0.25 H new ATOM 0 HA CYS A 11 3.586 1.458 3.832 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.357 2.435 3.559 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.433 2.206 1.823 1.00 0.46 H new ATOM 158 N ARG A 12 3.941 1.345 0.559 1.00 0.31 N ATOM 159 CA ARG A 12 4.280 0.492 -0.570 1.00 0.38 C ATOM 160 C ARG A 12 5.776 0.245 -0.717 1.00 0.34 C ATOM 161 O ARG A 12 6.187 -0.840 -1.124 1.00 0.45 O ATOM 162 CB ARG A 12 3.671 1.026 -1.866 1.00 0.45 C ATOM 163 CG ARG A 12 3.826 2.511 -2.027 1.00 0.43 C ATOM 164 CD ARG A 12 2.949 3.051 -3.145 1.00 0.42 C ATOM 165 NE ARG A 12 3.242 2.422 -4.431 1.00 1.07 N ATOM 166 CZ ARG A 12 2.494 2.567 -5.523 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.396 3.313 -5.496 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.848 1.961 -6.648 1.00 2.15 N ATOM 0 H ARG A 12 3.794 2.326 0.322 1.00 0.31 H new ATOM 0 HA ARG A 12 3.839 -0.482 -0.358 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.139 0.525 -2.713 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.611 0.773 -1.892 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.569 3.007 -1.091 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.869 2.747 -2.237 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.901 2.888 -2.893 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.093 4.128 -3.229 1.00 0.42 H new ATOM 0 HE ARG A 12 4.073 1.834 -4.496 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.119 3.781 -4.633 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.830 3.418 -6.338 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.690 1.386 -6.675 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.278 2.069 -7.487 1.00 2.15 H new ATOM 182 N VAL A 13 6.592 1.230 -0.381 1.00 0.26 N ATOM 183 CA VAL A 13 8.032 1.075 -0.460 1.00 0.30 C ATOM 184 C VAL A 13 8.526 -0.080 0.411 1.00 0.24 C ATOM 185 O VAL A 13 9.274 -0.939 -0.057 1.00 0.40 O ATOM 186 CB VAL A 13 8.747 2.370 -0.051 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.592 3.433 -1.125 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.212 2.866 1.281 1.00 1.52 C ATOM 0 H VAL A 13 6.281 2.144 -0.051 1.00 0.26 H new ATOM 0 HA VAL A 13 8.270 0.847 -1.499 1.00 0.30 H new ATOM 0 HB VAL A 13 9.811 2.159 0.060 1.00 0.41 H new ATOM 0 HG11 VAL A 13 9.107 4.342 -0.814 1.00 1.45 H new ATOM 0 HG12 VAL A 13 9.024 3.073 -2.059 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.534 3.648 -1.274 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.727 3.785 1.560 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.143 3.061 1.194 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.381 2.108 2.046 1.00 1.52 H new ATOM 198 N ASN A 14 8.086 -0.124 1.664 1.00 0.21 N ATOM 199 CA ASN A 14 8.568 -1.146 2.588 1.00 0.33 C ATOM 200 C ASN A 14 7.680 -2.384 2.582 1.00 0.35 C ATOM 201 O ASN A 14 7.977 -3.369 3.258 1.00 0.49 O ATOM 202 CB ASN A 14 8.722 -0.587 4.014 1.00 0.52 C ATOM 203 CG ASN A 14 7.506 0.149 4.547 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.319 -0.276 4.169 1.00 1.71 O flip ATOM 205 ND2 ASN A 14 7.642 1.097 5.319 1.00 1.17 N flip ATOM 0 H ASN A 14 7.406 0.526 2.060 1.00 0.21 H new ATOM 0 HA ASN A 14 9.554 -1.450 2.237 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.954 -1.411 4.688 1.00 0.52 H new ATOM 0 HB3 ASN A 14 9.576 0.090 4.033 1.00 0.52 H new ATOM 0 HD21 ASN A 14 8.576 1.402 5.593 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.821 1.578 5.686 1.00 1.17 H new ATOM 212 N ASN A 15 6.597 -2.339 1.816 1.00 0.36 N ATOM 213 CA ASN A 15 5.686 -3.472 1.721 1.00 0.45 C ATOM 214 C ASN A 15 4.852 -3.381 0.452 1.00 0.73 C ATOM 215 O ASN A 15 3.792 -2.762 0.431 1.00 1.32 O ATOM 216 CB ASN A 15 4.758 -3.523 2.929 1.00 0.82 C ATOM 217 CG ASN A 15 3.941 -4.804 2.995 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.690 -5.457 1.981 1.00 2.56 O ATOM 219 ND2 ASN A 15 3.498 -5.159 4.186 1.00 2.27 N ATOM 0 H ASN A 15 6.329 -1.532 1.253 1.00 0.36 H new ATOM 0 HA ASN A 15 6.287 -4.381 1.694 1.00 0.45 H new ATOM 0 HB2 ASN A 15 5.350 -3.428 3.839 1.00 0.82 H new ATOM 0 HB3 ASN A 15 4.082 -2.668 2.898 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.928 -5.999 4.289 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.726 -4.594 5.004 1.00 2.27 H new ATOM 241 N HIS A 17 3.316 -5.794 -0.943 1.00 1.47 N ATOM 242 CA HIS A 17 2.418 -6.945 -0.962 1.00 1.83 C ATOM 243 C HIS A 17 1.126 -6.673 -0.205 1.00 1.80 C ATOM 244 O HIS A 17 0.078 -7.208 -0.563 1.00 2.36 O ATOM 245 CB HIS A 17 3.100 -8.186 -0.385 1.00 2.49 C ATOM 246 CG HIS A 17 4.077 -8.820 -1.323 1.00 3.06 C ATOM 247 ND1 HIS A 17 5.425 -8.918 -1.060 1.00 3.61 N ATOM 248 CD2 HIS A 17 3.889 -9.400 -2.530 1.00 3.81 C ATOM 249 CE1 HIS A 17 6.022 -9.530 -2.064 1.00 4.43 C ATOM 250 NE2 HIS A 17 5.112 -9.833 -2.967 1.00 4.56 N ATOM 0 HA HIS A 17 2.168 -7.128 -2.007 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.617 -7.912 0.535 1.00 2.49 H new ATOM 0 HB3 HIS A 17 2.338 -8.918 -0.117 1.00 2.49 H new ATOM 0 HD2 HIS A 17 2.949 -9.503 -3.052 1.00 3.81 H new ATOM 0 HE1 HIS A 17 7.078 -9.746 -2.134 1.00 4.43 H new ATOM 0 HE2 HIS A 17 5.290 -10.313 -3.849 1.00 4.56 H new ATOM 259 N VAL A 18 1.197 -5.857 0.844 1.00 1.42 N ATOM 260 CA VAL A 18 0.012 -5.519 1.630 1.00 1.64 C ATOM 261 C VAL A 18 -1.058 -4.858 0.757 1.00 1.68 C ATOM 262 O VAL A 18 -2.256 -5.046 0.973 1.00 2.19 O ATOM 263 CB VAL A 18 0.365 -4.595 2.822 1.00 1.79 C ATOM 264 CG1 VAL A 18 0.919 -3.263 2.341 1.00 2.51 C ATOM 265 CG2 VAL A 18 -0.844 -4.382 3.722 1.00 2.52 C ATOM 0 H VAL A 18 2.059 -5.419 1.169 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.386 -6.453 2.027 1.00 1.64 H new ATOM 0 HB VAL A 18 1.141 -5.090 3.406 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.157 -2.636 3.200 1.00 2.51 H new ATOM 0 HG12 VAL A 18 1.822 -3.435 1.756 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.175 -2.762 1.722 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -0.570 -3.730 4.551 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.648 -3.921 3.148 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.181 -5.342 4.112 1.00 2.52 H new ATOM 275 N CYS A 19 -0.621 -4.117 -0.249 1.00 1.57 N ATOM 276 CA CYS A 19 -1.535 -3.410 -1.125 1.00 1.91 C ATOM 277 C CYS A 19 -1.319 -3.849 -2.570 1.00 2.65 C ATOM 278 O CYS A 19 -0.320 -3.421 -3.188 1.00 3.17 O ATOM 279 CB CYS A 19 -1.336 -1.901 -0.979 1.00 1.69 C ATOM 280 SG CYS A 19 -2.620 -0.892 -1.789 1.00 1.79 S ATOM 281 OXT CYS A 19 -2.142 -4.639 -3.081 1.00 3.23 O ATOM 0 H CYS A 19 0.365 -3.991 -0.478 1.00 1.57 H new ATOM 0 HA CYS A 19 -2.560 -3.650 -0.844 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.310 -1.651 0.082 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -0.364 -1.633 -1.394 1.00 1.69 H new