USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= 0.0143 F(o=-2.7!,f=0.014) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -8.021 -0.814 1.057 1.00 1.66 N ATOM 39 CA PHE A 3 -6.700 -0.247 1.352 1.00 2.00 C ATOM 40 C PHE A 3 -5.674 -0.622 0.278 1.00 1.58 C ATOM 41 O PHE A 3 -4.641 0.042 0.144 1.00 1.51 O ATOM 42 CB PHE A 3 -6.208 -0.721 2.724 1.00 3.06 C ATOM 43 CG PHE A 3 -6.985 -0.151 3.880 1.00 3.80 C ATOM 44 CD1 PHE A 3 -8.104 -0.806 4.371 1.00 4.49 C ATOM 45 CD2 PHE A 3 -6.595 1.039 4.474 1.00 4.29 C ATOM 46 CE1 PHE A 3 -8.818 -0.285 5.433 1.00 5.40 C ATOM 47 CE2 PHE A 3 -7.306 1.565 5.536 1.00 5.26 C ATOM 48 CZ PHE A 3 -8.419 0.902 6.016 1.00 5.71 C ATOM 0 HA PHE A 3 -6.805 0.838 1.360 1.00 2.00 H new ATOM 0 HB2 PHE A 3 -6.263 -1.809 2.763 1.00 3.06 H new ATOM 0 HB3 PHE A 3 -5.158 -0.451 2.836 1.00 3.06 H new ATOM 0 HD1 PHE A 3 -8.421 -1.734 3.918 1.00 4.49 H new ATOM 0 HD2 PHE A 3 -5.726 1.561 4.103 1.00 4.29 H new ATOM 0 HE1 PHE A 3 -9.687 -0.805 5.807 1.00 5.40 H new ATOM 0 HE2 PHE A 3 -6.992 2.493 5.990 1.00 5.26 H new ATOM 0 HZ PHE A 3 -8.976 1.311 6.846 1.00 5.71 H new ATOM 58 N PHE A 4 -5.975 -1.682 -0.494 1.00 1.71 N ATOM 59 CA PHE A 4 -5.088 -2.171 -1.563 1.00 1.90 C ATOM 60 C PHE A 4 -4.860 -1.100 -2.643 1.00 1.66 C ATOM 61 O PHE A 4 -3.712 -0.822 -3.016 1.00 1.62 O ATOM 62 CB PHE A 4 -5.681 -3.446 -2.184 1.00 2.74 C ATOM 63 CG PHE A 4 -4.659 -4.373 -2.790 1.00 3.43 C ATOM 64 CD1 PHE A 4 -3.976 -5.288 -2.002 1.00 4.43 C ATOM 65 CD2 PHE A 4 -4.386 -4.329 -4.148 1.00 3.56 C ATOM 66 CE1 PHE A 4 -3.041 -6.140 -2.558 1.00 5.38 C ATOM 67 CE2 PHE A 4 -3.452 -5.180 -4.709 1.00 4.55 C ATOM 68 CZ PHE A 4 -2.778 -6.086 -3.913 1.00 5.40 C ATOM 0 H PHE A 4 -6.835 -2.221 -0.395 1.00 1.71 H new ATOM 0 HA PHE A 4 -4.117 -2.401 -1.124 1.00 1.90 H new ATOM 0 HB2 PHE A 4 -6.235 -3.986 -1.416 1.00 2.74 H new ATOM 0 HB3 PHE A 4 -6.398 -3.162 -2.954 1.00 2.74 H new ATOM 0 HD1 PHE A 4 -4.177 -5.335 -0.942 1.00 4.43 H new ATOM 0 HD2 PHE A 4 -4.909 -3.622 -4.775 1.00 3.56 H new ATOM 0 HE1 PHE A 4 -2.516 -6.848 -1.934 1.00 5.38 H new ATOM 0 HE2 PHE A 4 -3.249 -5.137 -5.769 1.00 4.55 H new ATOM 0 HZ PHE A 4 -2.047 -6.751 -4.349 1.00 5.40 H new ATOM 78 N ALA A 5 -5.964 -0.479 -3.106 1.00 1.90 N ATOM 79 CA ALA A 5 -5.923 0.572 -4.140 1.00 2.47 C ATOM 80 C ALA A 5 -5.070 1.772 -3.711 1.00 2.41 C ATOM 81 O ALA A 5 -4.517 2.483 -4.556 1.00 3.03 O ATOM 82 CB ALA A 5 -7.334 1.027 -4.478 1.00 2.95 C ATOM 0 H ALA A 5 -6.905 -0.692 -2.774 1.00 1.90 H new ATOM 0 HA ALA A 5 -5.456 0.141 -5.026 1.00 2.47 H new ATOM 0 HB1 ALA A 5 -7.293 1.803 -5.242 1.00 2.95 H new ATOM 0 HB2 ALA A 5 -7.910 0.180 -4.851 1.00 2.95 H new ATOM 0 HB3 ALA A 5 -7.812 1.424 -3.583 1.00 2.95 H new ATOM 88 N GLU A 6 -4.977 1.983 -2.392 1.00 1.97 N ATOM 89 CA GLU A 6 -4.179 3.071 -1.822 1.00 2.40 C ATOM 90 C GLU A 6 -2.767 2.580 -1.496 1.00 2.01 C ATOM 91 O GLU A 6 -1.790 3.311 -1.681 1.00 2.42 O ATOM 92 CB GLU A 6 -4.847 3.628 -0.559 1.00 2.84 C ATOM 93 CG GLU A 6 -6.090 4.462 -0.836 1.00 3.42 C ATOM 94 CD GLU A 6 -6.733 4.989 0.432 1.00 4.02 C ATOM 95 OE1 GLU A 6 -7.599 4.287 0.994 1.00 4.40 O ATOM 96 OE2 GLU A 6 -6.369 6.103 0.863 1.00 4.49 O1- ATOM 0 H GLU A 6 -5.450 1.407 -1.696 1.00 1.97 H new ATOM 0 HA GLU A 6 -4.113 3.870 -2.561 1.00 2.40 H new ATOM 0 HB2 GLU A 6 -5.116 2.798 0.094 1.00 2.84 H new ATOM 0 HB3 GLU A 6 -4.125 4.239 -0.017 1.00 2.84 H new ATOM 0 HG2 GLU A 6 -5.824 5.300 -1.480 1.00 3.42 H new ATOM 0 HG3 GLU A 6 -6.814 3.858 -1.382 1.00 3.42 H new ATOM 103 N ASP A 7 -2.676 1.329 -1.007 1.00 1.43 N ATOM 104 CA ASP A 7 -1.394 0.702 -0.654 1.00 1.44 C ATOM 105 C ASP A 7 -0.548 0.358 -1.890 1.00 1.11 C ATOM 106 O ASP A 7 0.685 0.347 -1.810 1.00 1.21 O ATOM 107 CB ASP A 7 -1.627 -0.560 0.180 1.00 1.85 C ATOM 108 CG ASP A 7 -1.890 -0.249 1.641 1.00 2.70 C ATOM 109 OD1 ASP A 7 -0.967 0.254 2.315 1.00 3.37 O1- ATOM 110 OD2 ASP A 7 -3.017 -0.508 2.111 1.00 3.17 O ATOM 0 H ASP A 7 -3.486 0.730 -0.847 1.00 1.43 H new ATOM 0 HA ASP A 7 -0.837 1.433 -0.067 1.00 1.44 H new ATOM 0 HB2 ASP A 7 -2.474 -1.111 -0.229 1.00 1.85 H new ATOM 0 HB3 ASP A 7 -0.756 -1.210 0.101 1.00 1.85 H new ATOM 115 N VAL A 8 -1.214 0.080 -3.033 1.00 1.29 N ATOM 116 CA VAL A 8 -0.511 -0.266 -4.294 1.00 1.90 C ATOM 117 C VAL A 8 0.393 0.872 -4.808 1.00 1.37 C ATOM 118 O VAL A 8 1.341 0.621 -5.558 1.00 1.56 O ATOM 119 CB VAL A 8 -1.483 -0.696 -5.435 1.00 3.05 C ATOM 120 CG1 VAL A 8 -2.009 -2.100 -5.186 1.00 3.45 C ATOM 121 CG2 VAL A 8 -2.645 0.285 -5.617 1.00 3.91 C ATOM 0 H VAL A 8 -2.231 0.088 -3.111 1.00 1.29 H new ATOM 0 HA VAL A 8 0.115 -1.118 -4.030 1.00 1.90 H new ATOM 0 HB VAL A 8 -0.909 -0.687 -6.361 1.00 3.05 H new ATOM 0 HG11 VAL A 8 -2.686 -2.383 -5.992 1.00 3.45 H new ATOM 0 HG12 VAL A 8 -1.174 -2.800 -5.150 1.00 3.45 H new ATOM 0 HG13 VAL A 8 -2.545 -2.125 -4.237 1.00 3.45 H new ATOM 0 HG21 VAL A 8 -3.291 -0.062 -6.424 1.00 3.91 H new ATOM 0 HG22 VAL A 8 -3.219 0.345 -4.692 1.00 3.91 H new ATOM 0 HG23 VAL A 8 -2.253 1.271 -5.865 1.00 3.91 H new ATOM 131 N GLY A 9 0.086 2.114 -4.397 1.00 1.35 N ATOM 132 CA GLY A 9 0.869 3.281 -4.810 1.00 1.50 C ATOM 133 C GLY A 9 2.262 3.332 -4.187 1.00 1.42 C ATOM 134 O GLY A 9 3.157 3.995 -4.720 1.00 1.89 O ATOM 0 H GLY A 9 -0.697 2.331 -3.781 1.00 1.35 H new ATOM 0 HA2 GLY A 9 0.965 3.278 -5.896 1.00 1.50 H new ATOM 0 HA3 GLY A 9 0.326 4.187 -4.541 1.00 1.50 H new ATOM 138 N SER A 10 2.432 2.630 -3.061 1.00 1.32 N ATOM 139 CA SER A 10 3.711 2.580 -2.353 1.00 1.74 C ATOM 140 C SER A 10 4.179 1.127 -2.182 1.00 1.38 C ATOM 141 O SER A 10 5.335 0.787 -2.496 1.00 1.58 O ATOM 142 CB SER A 10 3.580 3.272 -0.989 1.00 2.70 C ATOM 143 OG SER A 10 3.302 4.652 -1.143 1.00 3.41 O ATOM 0 H SER A 10 1.691 2.085 -2.619 1.00 1.32 H new ATOM 0 HA SER A 10 4.460 3.107 -2.943 1.00 1.74 H new ATOM 0 HB2 SER A 10 2.784 2.800 -0.413 1.00 2.70 H new ATOM 0 HB3 SER A 10 4.503 3.145 -0.423 1.00 2.70 H new ATOM 0 HG SER A 10 3.221 5.070 -0.260 1.00 3.41 H new ATOM 149 N ASN A 11 3.260 0.275 -1.669 1.00 1.27 N ATOM 150 CA ASN A 11 3.489 -1.173 -1.439 1.00 1.77 C ATOM 151 C ASN A 11 4.839 -1.477 -0.760 1.00 1.42 C ATOM 152 O ASN A 11 5.531 -0.557 -0.299 1.00 1.23 O ATOM 153 CB ASN A 11 3.348 -1.937 -2.774 1.00 2.64 C ATOM 154 CG ASN A 11 2.777 -3.332 -2.600 1.00 3.54 C ATOM 155 OD1 ASN A 11 3.651 -4.331 -2.580 1.00 4.08 O flip ATOM 156 ND2 ASN A 11 1.564 -3.511 -2.497 1.00 4.17 N flip ATOM 0 H ASN A 11 2.324 0.578 -1.399 1.00 1.27 H new ATOM 0 HA ASN A 11 2.727 -1.516 -0.739 1.00 1.77 H new ATOM 0 HB2 ASN A 11 2.705 -1.368 -3.446 1.00 2.64 H new ATOM 0 HB3 ASN A 11 4.325 -2.007 -3.251 1.00 2.64 H new ATOM 0 HD21 ASN A 11 0.927 -2.714 -2.517 1.00 4.17 H new ATOM 0 HD22 ASN A 11 1.195 -4.456 -2.391 1.00 4.17 H new ATOM 163 N LYS A 12 5.191 -2.782 -0.690 1.00 1.68 N ATOM 164 CA LYS A 12 6.450 -3.247 -0.084 1.00 1.78 C ATOM 165 C LYS A 12 7.646 -2.429 -0.585 1.00 1.41 C ATOM 166 O LYS A 12 8.454 -1.942 0.219 1.00 1.17 O ATOM 167 CB LYS A 12 6.668 -4.740 -0.387 1.00 2.51 C ATOM 168 CG LYS A 12 5.897 -5.688 0.531 1.00 3.01 C ATOM 169 CD LYS A 12 4.460 -5.900 0.064 1.00 3.78 C ATOM 170 CE LYS A 12 3.695 -6.834 0.993 1.00 4.40 C ATOM 171 NZ LYS A 12 4.124 -8.254 0.843 1.00 5.01 N1+ ATOM 0 H LYS A 12 4.608 -3.537 -1.053 1.00 1.68 H new ATOM 0 HA LYS A 12 6.373 -3.108 0.994 1.00 1.78 H new ATOM 0 HB2 LYS A 12 6.376 -4.935 -1.419 1.00 2.51 H new ATOM 0 HB3 LYS A 12 7.732 -4.963 -0.309 1.00 2.51 H new ATOM 0 HG2 LYS A 12 6.410 -6.649 0.571 1.00 3.01 H new ATOM 0 HG3 LYS A 12 5.893 -5.286 1.544 1.00 3.01 H new ATOM 0 HD2 LYS A 12 3.949 -4.939 0.014 1.00 3.78 H new ATOM 0 HD3 LYS A 12 4.463 -6.313 -0.945 1.00 3.78 H new ATOM 0 HE2 LYS A 12 3.844 -6.519 2.026 1.00 4.40 H new ATOM 0 HE3 LYS A 12 2.628 -6.755 0.786 1.00 4.40 H new ATOM 0 HZ1 LYS A 12 3.577 -8.853 1.494 1.00 5.01 H new ATOM 0 HZ2 LYS A 12 3.958 -8.565 -0.135 1.00 5.01 H new ATOM 0 HZ3 LYS A 12 5.137 -8.336 1.065 1.00 5.01 H new ATOM 185 N GLY A 13 7.686 -2.227 -1.919 1.00 1.60 N ATOM 186 CA GLY A 13 8.754 -1.478 -2.581 1.00 1.65 C ATOM 187 C GLY A 13 9.008 -0.101 -1.990 1.00 1.18 C ATOM 188 O GLY A 13 10.167 0.264 -1.767 1.00 1.26 O ATOM 0 H GLY A 13 6.976 -2.582 -2.559 1.00 1.60 H new ATOM 0 HA2 GLY A 13 9.675 -2.059 -2.530 1.00 1.65 H new ATOM 0 HA3 GLY A 13 8.505 -1.368 -3.636 1.00 1.65 H new ATOM 192 N ALA A 14 7.936 0.668 -1.735 1.00 1.01 N ATOM 193 CA ALA A 14 8.093 2.002 -1.153 1.00 1.22 C ATOM 194 C ALA A 14 8.071 1.963 0.377 1.00 1.07 C ATOM 195 O ALA A 14 8.852 2.681 1.020 1.00 1.41 O ATOM 196 CB ALA A 14 7.034 2.952 -1.674 1.00 1.74 C ATOM 0 H ALA A 14 6.972 0.392 -1.920 1.00 1.01 H new ATOM 0 HA ALA A 14 9.071 2.371 -1.461 1.00 1.22 H new ATOM 0 HB1 ALA A 14 7.175 3.935 -1.225 1.00 1.74 H new ATOM 0 HB2 ALA A 14 7.119 3.032 -2.758 1.00 1.74 H new ATOM 0 HB3 ALA A 14 6.046 2.573 -1.415 1.00 1.74 H new ATOM 202 N ILE A 15 7.197 1.114 0.973 1.00 1.04 N ATOM 203 CA ILE A 15 7.114 1.026 2.449 1.00 1.61 C ATOM 204 C ILE A 15 8.393 0.431 3.072 1.00 1.57 C ATOM 205 O ILE A 15 8.695 0.715 4.235 1.00 2.12 O ATOM 206 CB ILE A 15 5.854 0.264 2.974 1.00 2.06 C ATOM 207 CG1 ILE A 15 5.845 -1.212 2.545 1.00 2.37 C ATOM 208 CG2 ILE A 15 4.577 0.964 2.512 1.00 2.58 C ATOM 209 CD1 ILE A 15 5.315 -2.160 3.605 1.00 3.36 C ATOM 0 H ILE A 15 6.558 0.498 0.470 1.00 1.04 H new ATOM 0 HA ILE A 15 7.013 2.061 2.776 1.00 1.61 H new ATOM 0 HB ILE A 15 5.896 0.281 4.063 1.00 2.06 H new ATOM 0 HG12 ILE A 15 5.239 -1.314 1.645 1.00 2.37 H new ATOM 0 HG13 ILE A 15 6.860 -1.509 2.281 1.00 2.37 H new ATOM 0 HG21 ILE A 15 3.709 0.421 2.886 1.00 2.58 H new ATOM 0 HG22 ILE A 15 4.561 1.983 2.897 1.00 2.58 H new ATOM 0 HG23 ILE A 15 4.549 0.988 1.423 1.00 2.58 H new ATOM 0 HD11 ILE A 15 5.341 -3.181 3.225 1.00 3.36 H new ATOM 0 HD12 ILE A 15 5.934 -2.089 4.499 1.00 3.36 H new ATOM 0 HD13 ILE A 15 4.288 -1.891 3.853 1.00 3.36 H new ATOM 221 N ILE A 16 9.141 -0.392 2.300 1.00 1.18 N ATOM 222 CA ILE A 16 10.396 -0.973 2.803 1.00 1.51 C ATOM 223 C ILE A 16 11.540 0.059 2.685 1.00 1.28 C ATOM 224 O ILE A 16 12.359 0.198 3.598 1.00 1.66 O ATOM 225 CB ILE A 16 10.749 -2.336 2.098 1.00 1.92 C ATOM 226 CG1 ILE A 16 11.716 -3.168 2.957 1.00 2.80 C ATOM 227 CG2 ILE A 16 11.325 -2.154 0.690 1.00 2.25 C ATOM 228 CD1 ILE A 16 11.027 -4.053 3.978 1.00 3.76 C ATOM 0 H ILE A 16 8.899 -0.661 1.346 1.00 1.18 H new ATOM 0 HA ILE A 16 10.260 -1.213 3.858 1.00 1.51 H new ATOM 0 HB ILE A 16 9.806 -2.872 1.993 1.00 1.92 H new ATOM 0 HG12 ILE A 16 12.324 -3.792 2.301 1.00 2.80 H new ATOM 0 HG13 ILE A 16 12.397 -2.494 3.476 1.00 2.80 H new ATOM 0 HG21 ILE A 16 11.547 -3.130 0.259 1.00 2.25 H new ATOM 0 HG22 ILE A 16 10.598 -1.638 0.063 1.00 2.25 H new ATOM 0 HG23 ILE A 16 12.240 -1.565 0.745 1.00 2.25 H new ATOM 0 HD11 ILE A 16 11.776 -4.607 4.544 1.00 3.76 H new ATOM 0 HD12 ILE A 16 10.442 -3.435 4.659 1.00 3.76 H new ATOM 0 HD13 ILE A 16 10.367 -4.754 3.466 1.00 3.76 H new ATOM 240 N GLY A 17 11.569 0.770 1.543 1.00 0.96 N ATOM 241 CA GLY A 17 12.569 1.805 1.292 1.00 1.34 C ATOM 242 C GLY A 17 12.352 3.055 2.134 1.00 1.74 C ATOM 243 O GLY A 17 13.309 3.617 2.675 1.00 2.16 O ATOM 0 H GLY A 17 10.904 0.640 0.780 1.00 0.96 H new ATOM 0 HA2 GLY A 17 13.561 1.402 1.497 1.00 1.34 H new ATOM 0 HA3 GLY A 17 12.547 2.076 0.236 1.00 1.34 H new ATOM 247 N LEU A 18 11.084 3.481 2.238 1.00 1.82 N ATOM 248 CA LEU A 18 10.721 4.669 3.012 1.00 2.53 C ATOM 249 C LEU A 18 10.096 4.276 4.350 1.00 2.79 C ATOM 250 O LEU A 18 10.666 4.646 5.398 1.00 3.19 O ATOM 251 CB LEU A 18 9.755 5.559 2.213 1.00 3.20 C ATOM 252 CG LEU A 18 10.343 6.220 0.959 1.00 3.87 C ATOM 253 CD1 LEU A 18 9.255 6.452 -0.078 1.00 4.35 C ATOM 254 CD2 LEU A 18 11.026 7.538 1.310 1.00 4.42 C ATOM 255 OXT LEU A 18 9.048 3.592 4.341 1.00 3.13 O1- ATOM 0 H LEU A 18 10.293 3.016 1.793 1.00 1.82 H new ATOM 0 HA LEU A 18 11.631 5.234 3.212 1.00 2.53 H new ATOM 0 HB2 LEU A 18 8.897 4.956 1.915 1.00 3.20 H new ATOM 0 HB3 LEU A 18 9.381 6.342 2.873 1.00 3.20 H new ATOM 0 HG LEU A 18 11.091 5.547 0.539 1.00 3.87 H new ATOM 0 HD11 LEU A 18 9.688 6.921 -0.961 1.00 4.35 H new ATOM 0 HD12 LEU A 18 8.808 5.498 -0.357 1.00 4.35 H new ATOM 0 HD13 LEU A 18 8.487 7.104 0.340 1.00 4.35 H new ATOM 0 HD21 LEU A 18 11.435 7.988 0.405 1.00 4.42 H new ATOM 0 HD22 LEU A 18 10.299 8.217 1.756 1.00 4.42 H new ATOM 0 HD23 LEU A 18 11.832 7.352 2.019 1.00 4.42 H new