USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -3.74! C(o=-3.7!,f=-5.3!) USER MOD Single : A 23 ASN : amide:sc= 0.137 X(o=0.14,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.864 5.605 0.910 1.00 0.00 N ATOM 30 CA ASP A 12 -2.697 4.297 1.545 1.00 0.00 C ATOM 31 C ASP A 12 -2.094 3.303 0.583 1.00 0.00 C ATOM 32 O ASP A 12 -1.158 2.573 0.923 1.00 0.00 O ATOM 33 CB ASP A 12 -4.033 3.787 2.056 1.00 0.00 C ATOM 34 CG ASP A 12 -3.970 2.364 2.539 1.00 0.00 C ATOM 35 OD1 ASP A 12 -3.304 2.097 3.557 1.00 0.00 O ATOM 36 OD2 ASP A 12 -4.601 1.489 1.907 1.00 0.00 O ATOM 0 HA ASP A 12 -2.015 4.413 2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.373 4.427 2.870 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.774 3.863 1.260 1.00 0.00 H new ATOM 41 N TYR A 13 -2.590 3.330 -0.634 1.00 0.00 N ATOM 42 CA TYR A 13 -2.098 2.472 -1.683 1.00 0.00 C ATOM 43 C TYR A 13 -0.706 2.876 -2.055 1.00 0.00 C ATOM 44 O TYR A 13 0.176 2.039 -2.227 1.00 0.00 O ATOM 45 CB TYR A 13 -2.991 2.576 -2.916 1.00 0.00 C ATOM 46 CG TYR A 13 -2.399 1.914 -4.157 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.650 2.633 -5.107 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.579 0.567 -4.368 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.124 1.998 -6.207 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.053 -0.070 -5.465 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.329 0.643 -6.381 1.00 0.00 C ATOM 52 OH TYR A 13 -0.794 -0.003 -7.474 1.00 0.00 O ATOM 0 H TYR A 13 -3.347 3.950 -0.922 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.102 1.444 -1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.955 2.118 -2.695 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.179 3.628 -3.130 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.487 3.692 -4.971 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.150 -0.005 -3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.552 2.557 -6.933 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.210 -1.129 -5.604 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.033 -0.953 -7.442 1.00 0.00 H new ATOM 62 N LEU A 14 -0.529 4.166 -2.178 1.00 0.00 N ATOM 63 CA LEU A 14 0.709 4.746 -2.579 1.00 0.00 C ATOM 64 C LEU A 14 1.786 4.378 -1.574 1.00 0.00 C ATOM 65 O LEU A 14 2.868 4.017 -1.942 1.00 0.00 O ATOM 66 CB LEU A 14 0.535 6.247 -2.670 1.00 0.00 C ATOM 67 CG LEU A 14 1.299 6.983 -3.777 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.803 6.799 -3.677 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.782 6.565 -5.139 1.00 0.00 C ATOM 0 H LEU A 14 -1.263 4.850 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 14 1.012 4.368 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.527 6.455 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.830 6.678 -1.714 1.00 0.00 H new ATOM 0 HG LEU A 14 1.115 8.049 -3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.291 7.342 -4.486 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.154 7.183 -2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.046 5.739 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.333 7.095 -5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.918 5.491 -5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.278 6.808 -5.216 1.00 0.00 H new ATOM 81 N SER A 15 1.459 4.439 -0.314 1.00 0.00 N ATOM 82 CA SER A 15 2.382 4.050 0.734 1.00 0.00 C ATOM 83 C SER A 15 2.722 2.548 0.629 1.00 0.00 C ATOM 84 O SER A 15 3.867 2.145 0.859 1.00 0.00 O ATOM 85 CB SER A 15 1.781 4.393 2.112 1.00 0.00 C ATOM 86 OG SER A 15 2.661 4.072 3.183 1.00 0.00 O ATOM 0 H SER A 15 0.550 4.757 0.023 1.00 0.00 H new ATOM 0 HA SER A 15 3.312 4.606 0.616 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.543 5.456 2.147 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.843 3.852 2.241 1.00 0.00 H new ATOM 0 HG SER A 15 2.239 4.308 4.035 1.00 0.00 H new ATOM 92 N ASP A 16 1.744 1.757 0.216 1.00 0.00 N ATOM 93 CA ASP A 16 1.889 0.299 0.133 1.00 0.00 C ATOM 94 C ASP A 16 2.805 -0.092 -0.962 1.00 0.00 C ATOM 95 O ASP A 16 3.872 -0.672 -0.736 1.00 0.00 O ATOM 96 CB ASP A 16 0.553 -0.374 -0.173 1.00 0.00 C ATOM 97 CG ASP A 16 0.619 -1.889 -0.179 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.790 -2.506 0.895 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.465 -2.497 -1.247 1.00 0.00 O ATOM 0 H ASP A 16 0.827 2.099 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 16 2.278 -0.017 1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.182 -0.054 0.566 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.198 -0.031 -1.145 1.00 0.00 H new ATOM 104 N HIS A 17 2.413 0.237 -2.158 1.00 0.00 N ATOM 105 CA HIS A 17 3.110 -0.275 -3.276 1.00 0.00 C ATOM 106 C HIS A 17 4.509 0.331 -3.375 1.00 0.00 C ATOM 107 O HIS A 17 5.429 -0.318 -3.802 1.00 0.00 O ATOM 108 CB HIS A 17 2.324 -0.134 -4.599 1.00 0.00 C ATOM 109 CG HIS A 17 2.256 1.257 -5.170 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.226 1.524 -6.509 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.192 2.457 -4.556 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.140 2.832 -6.663 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.117 3.451 -5.505 1.00 0.00 N ATOM 0 H HIS A 17 1.625 0.849 -2.372 1.00 0.00 H new ATOM 0 HA HIS A 17 3.219 -1.347 -3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.777 -0.791 -5.342 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.307 -0.491 -4.436 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.263 0.833 -7.259 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.199 2.613 -3.487 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.094 3.330 -7.620 1.00 0.00 H new ATOM 121 N LEU A 18 4.640 1.566 -2.907 1.00 0.00 N ATOM 122 CA LEU A 18 5.879 2.298 -2.973 1.00 0.00 C ATOM 123 C LEU A 18 6.885 1.721 -2.015 1.00 0.00 C ATOM 124 O LEU A 18 8.053 1.549 -2.380 1.00 0.00 O ATOM 125 CB LEU A 18 5.607 3.795 -2.695 1.00 0.00 C ATOM 126 CG LEU A 18 6.770 4.811 -2.657 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.537 4.701 -1.361 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.695 4.637 -3.856 1.00 0.00 C ATOM 0 H LEU A 18 3.878 2.084 -2.469 1.00 0.00 H new ATOM 0 HA LEU A 18 6.305 2.210 -3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.904 4.140 -3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.096 3.856 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 18 6.341 5.812 -2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.351 5.426 -1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.868 4.902 -0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.946 3.695 -1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.503 5.366 -3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.113 3.630 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.131 4.790 -4.776 1.00 0.00 H new ATOM 140 N TRP A 19 6.440 1.401 -0.794 1.00 0.00 N ATOM 141 CA TRP A 19 7.355 0.903 0.202 1.00 0.00 C ATOM 142 C TRP A 19 7.968 -0.381 -0.323 1.00 0.00 C ATOM 143 O TRP A 19 9.184 -0.595 -0.276 1.00 0.00 O ATOM 144 CB TRP A 19 6.650 0.702 1.606 1.00 0.00 C ATOM 145 CG TRP A 19 6.145 -0.694 1.938 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.870 -1.088 1.953 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.923 -1.849 2.302 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.782 -2.423 2.278 1.00 0.00 N ATOM 149 CE2 TRP A 19 6.045 -2.905 2.498 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.273 -2.075 2.462 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.490 -4.180 2.848 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.716 -3.327 2.811 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.825 -4.365 2.999 1.00 0.00 C ATOM 0 H TRP A 19 5.470 1.481 -0.490 1.00 0.00 H new ATOM 0 HA TRP A 19 8.143 1.635 0.378 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.354 1.000 2.383 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.805 1.389 1.661 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.026 -0.449 1.740 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.919 -2.963 2.344 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.979 -1.271 2.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.794 -4.993 2.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.774 -3.502 2.940 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.198 -5.341 3.271 1.00 0.00 H new ATOM 164 N ARG A 20 7.122 -1.212 -0.851 1.00 0.00 N ATOM 165 CA ARG A 20 7.516 -2.469 -1.324 1.00 0.00 C ATOM 166 C ARG A 20 8.308 -2.354 -2.617 1.00 0.00 C ATOM 167 O ARG A 20 9.221 -3.097 -2.835 1.00 0.00 O ATOM 168 CB ARG A 20 6.317 -3.317 -1.429 1.00 0.00 C ATOM 169 CG ARG A 20 6.560 -4.781 -1.193 1.00 0.00 C ATOM 170 CD ARG A 20 5.286 -5.366 -0.668 1.00 0.00 C ATOM 171 NE ARG A 20 4.192 -5.096 -1.599 1.00 0.00 N ATOM 172 CZ ARG A 20 3.043 -4.512 -1.284 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.679 -4.364 -0.009 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.231 -4.126 -2.238 1.00 0.00 N ATOM 0 H ARG A 20 6.127 -1.016 -0.959 1.00 0.00 H new ATOM 0 HA ARG A 20 8.204 -2.945 -0.625 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.576 -2.965 -0.711 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.885 -3.190 -2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.857 -5.275 -2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.372 -4.926 -0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.400 -6.441 -0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.056 -4.941 0.309 1.00 0.00 H new ATOM 0 HE ARG A 20 4.323 -5.380 -2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.287 -4.702 0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.793 -3.913 0.219 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.484 -4.275 -3.215 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.346 -3.676 -2.004 1.00 0.00 H new ATOM 188 N ALA A 21 7.964 -1.378 -3.444 1.00 0.00 N ATOM 189 CA ALA A 21 8.674 -1.118 -4.694 1.00 0.00 C ATOM 190 C ALA A 21 10.119 -0.690 -4.426 1.00 0.00 C ATOM 191 O ALA A 21 10.994 -0.874 -5.262 1.00 0.00 O ATOM 192 CB ALA A 21 7.948 -0.051 -5.537 1.00 0.00 C ATOM 0 H ALA A 21 7.185 -0.742 -3.270 1.00 0.00 H new ATOM 0 HA ALA A 21 8.689 -2.049 -5.261 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.500 0.121 -6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.942 -0.397 -5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.887 0.879 -4.972 1.00 0.00 H new ATOM 198 N LEU A 22 10.368 -0.106 -3.271 1.00 0.00 N ATOM 199 CA LEU A 22 11.720 0.297 -2.929 1.00 0.00 C ATOM 200 C LEU A 22 12.451 -0.859 -2.233 1.00 0.00 C ATOM 201 O LEU A 22 13.657 -1.008 -2.364 1.00 0.00 O ATOM 202 CB LEU A 22 11.701 1.584 -2.062 1.00 0.00 C ATOM 203 CG LEU A 22 11.494 1.437 -0.545 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.833 1.350 0.178 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.651 2.560 0.019 1.00 0.00 C ATOM 0 H LEU A 22 9.664 0.099 -2.562 1.00 0.00 H new ATOM 0 HA LEU A 22 12.269 0.534 -3.841 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.645 2.105 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.912 2.231 -2.444 1.00 0.00 H new ATOM 0 HG LEU A 22 10.951 0.507 -0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.662 1.246 1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.388 0.485 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.408 2.256 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.528 2.419 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.144 3.514 -0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.673 2.557 -0.461 1.00 0.00 H new ATOM 217 N ASN A 23 11.701 -1.687 -1.518 1.00 0.00 N ATOM 218 CA ASN A 23 12.292 -2.815 -0.775 1.00 0.00 C ATOM 219 C ASN A 23 12.387 -4.085 -1.604 1.00 0.00 C ATOM 220 O ASN A 23 13.085 -5.034 -1.231 1.00 0.00 O ATOM 221 CB ASN A 23 11.560 -3.088 0.565 1.00 0.00 C ATOM 222 CG ASN A 23 11.881 -2.055 1.635 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.814 -2.218 2.413 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.141 -0.987 1.674 1.00 0.00 N ATOM 0 H ASN A 23 10.688 -1.608 -1.431 1.00 0.00 H new ATOM 0 HA ASN A 23 13.311 -2.505 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.484 -3.100 0.390 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.835 -4.078 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.331 -0.260 2.364 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.370 -0.876 1.015 1.00 0.00 H new ATOM 231 N ALA A 24 11.693 -4.116 -2.701 1.00 0.00 N ATOM 232 CA ALA A 24 11.691 -5.258 -3.579 1.00 0.00 C ATOM 233 C ALA A 24 11.415 -4.805 -4.997 1.00 0.00 C ATOM 234 O ALA A 24 10.237 -4.789 -5.420 1.00 0.00 O ATOM 235 CB ALA A 24 10.655 -6.288 -3.121 1.00 0.00 C ATOM 236 OXT ALA A 24 12.372 -4.441 -5.703 1.00 0.00 O ATOM 0 H ALA A 24 11.105 -3.345 -3.019 1.00 0.00 H new ATOM 0 HA ALA A 24 12.670 -5.736 -3.547 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.669 -7.143 -3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.894 -6.620 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.664 -5.835 -3.129 1.00 0.00 H new