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= -4.55 X(o=-4.5,f=-4.7!) USER MOD Single : A 23 ASN : amide:sc= 0.156 X(o=0.16,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.987 5.488 0.774 1.00 0.00 N ATOM 30 CA ASP A 12 -2.673 4.262 1.511 1.00 0.00 C ATOM 31 C ASP A 12 -1.940 3.335 0.599 1.00 0.00 C ATOM 32 O ASP A 12 -0.927 2.753 0.949 1.00 0.00 O ATOM 33 CB ASP A 12 -3.943 3.553 1.998 1.00 0.00 C ATOM 34 CG ASP A 12 -4.745 4.334 3.004 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.399 4.320 4.197 1.00 0.00 O ATOM 36 OD2 ASP A 12 -5.762 4.939 2.621 1.00 0.00 O ATOM 0 HA ASP A 12 -2.072 4.530 2.380 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.576 3.335 1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.664 2.596 2.438 1.00 0.00 H new ATOM 41 N TYR A 13 -2.442 3.269 -0.610 1.00 0.00 N ATOM 42 CA TYR A 13 -1.890 2.449 -1.650 1.00 0.00 C ATOM 43 C TYR A 13 -0.551 2.963 -2.073 1.00 0.00 C ATOM 44 O TYR A 13 0.368 2.203 -2.273 1.00 0.00 O ATOM 45 CB TYR A 13 -2.822 2.452 -2.849 1.00 0.00 C ATOM 46 CG TYR A 13 -2.252 1.769 -4.072 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.327 0.404 -4.195 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.645 2.497 -5.109 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.835 -0.246 -5.302 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.145 1.853 -6.218 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.244 0.478 -6.312 1.00 0.00 C ATOM 52 OH TYR A 13 -0.759 -0.174 -7.424 1.00 0.00 O ATOM 0 H TYR A 13 -3.265 3.798 -0.900 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.776 1.435 -1.266 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.755 1.961 -2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.068 3.483 -3.103 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.783 -0.173 -3.404 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.570 3.572 -5.035 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.912 -1.321 -5.379 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.678 2.419 -7.010 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.374 0.480 -8.044 1.00 0.00 H new ATOM 62 N LEU A 14 -0.469 4.246 -2.211 1.00 0.00 N ATOM 63 CA LEU A 14 0.708 4.905 -2.691 1.00 0.00 C ATOM 64 C LEU A 14 1.864 4.678 -1.724 1.00 0.00 C ATOM 65 O LEU A 14 2.958 4.323 -2.118 1.00 0.00 O ATOM 66 CB LEU A 14 0.393 6.362 -2.822 1.00 0.00 C ATOM 67 CG LEU A 14 1.181 7.142 -3.852 1.00 0.00 C ATOM 68 CD1 LEU A 14 0.874 6.599 -5.238 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.832 8.613 -3.771 1.00 0.00 C ATOM 0 H LEU A 14 -1.235 4.882 -1.989 1.00 0.00 H new ATOM 0 HA LEU A 14 1.009 4.505 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.666 6.460 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.547 6.831 -1.850 1.00 0.00 H new ATOM 0 HG LEU A 14 2.247 7.031 -3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.440 7.159 -5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.153 5.546 -5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.192 6.701 -5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.405 9.164 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.233 8.745 -3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.073 8.990 -2.777 1.00 0.00 H new ATOM 81 N SER A 15 1.586 4.836 -0.464 1.00 0.00 N ATOM 82 CA SER A 15 2.533 4.594 0.567 1.00 0.00 C ATOM 83 C SER A 15 2.904 3.083 0.632 1.00 0.00 C ATOM 84 O SER A 15 4.055 2.706 0.939 1.00 0.00 O ATOM 85 CB SER A 15 1.886 5.041 1.856 1.00 0.00 C ATOM 86 OG SER A 15 1.489 6.412 1.789 1.00 0.00 O ATOM 0 H SER A 15 0.675 5.143 -0.124 1.00 0.00 H new ATOM 0 HA SER A 15 3.459 5.139 0.384 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.016 4.418 2.064 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.583 4.902 2.683 1.00 0.00 H new ATOM 0 HG SER A 15 1.072 6.674 2.636 1.00 0.00 H new ATOM 92 N ASP A 16 1.935 2.248 0.311 1.00 0.00 N ATOM 93 CA ASP A 16 2.075 0.791 0.352 1.00 0.00 C ATOM 94 C ASP A 16 2.969 0.310 -0.722 1.00 0.00 C ATOM 95 O ASP A 16 4.032 -0.249 -0.473 1.00 0.00 O ATOM 96 CB ASP A 16 0.735 0.132 0.111 1.00 0.00 C ATOM 97 CG ASP A 16 0.739 -1.363 0.307 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.416 -2.086 -0.643 1.00 0.00 O ATOM 99 OD2 ASP A 16 1.065 -1.840 1.414 1.00 0.00 O ATOM 0 H ASP A 16 1.012 2.559 0.009 1.00 0.00 H new ATOM 0 HA ASP A 16 2.479 0.540 1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.001 0.574 0.783 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.411 0.353 -0.906 1.00 0.00 H new ATOM 104 N HIS A 17 2.566 0.553 -1.932 1.00 0.00 N ATOM 105 CA HIS A 17 3.251 -0.010 -3.021 1.00 0.00 C ATOM 106 C HIS A 17 4.658 0.559 -3.140 1.00 0.00 C ATOM 107 O HIS A 17 5.532 -0.095 -3.638 1.00 0.00 O ATOM 108 CB HIS A 17 2.473 0.055 -4.351 1.00 0.00 C ATOM 109 CG HIS A 17 2.403 1.400 -5.010 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.211 1.575 -6.350 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.501 2.636 -4.488 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.198 2.873 -6.592 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.370 3.569 -5.494 1.00 0.00 N ATOM 0 H HIS A 17 1.766 1.138 -2.175 1.00 0.00 H new ATOM 0 HA HIS A 17 3.340 -1.075 -2.806 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.929 -0.646 -5.050 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.456 -0.292 -4.170 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.098 0.834 -7.042 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.658 2.862 -3.444 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.063 3.307 -7.572 1.00 0.00 H new ATOM 121 N LEU A 18 4.835 1.791 -2.658 1.00 0.00 N ATOM 122 CA LEU A 18 6.103 2.463 -2.662 1.00 0.00 C ATOM 123 C LEU A 18 7.084 1.756 -1.750 1.00 0.00 C ATOM 124 O LEU A 18 8.231 1.515 -2.154 1.00 0.00 O ATOM 125 CB LEU A 18 5.907 3.941 -2.250 1.00 0.00 C ATOM 126 CG LEU A 18 7.139 4.876 -2.170 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.922 4.619 -0.902 1.00 0.00 C ATOM 128 CD2 LEU A 18 8.036 4.707 -3.397 1.00 0.00 C ATOM 0 H LEU A 18 4.080 2.344 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 18 6.522 2.439 -3.668 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.203 4.386 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.427 3.947 -1.271 1.00 0.00 H new ATOM 0 HG LEU A 18 6.780 5.905 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.783 5.286 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.284 4.802 -0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.264 3.584 -0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.894 5.375 -3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.384 3.675 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.471 4.950 -4.297 1.00 0.00 H new ATOM 140 N TRP A 19 6.647 1.413 -0.518 1.00 0.00 N ATOM 141 CA TRP A 19 7.551 0.775 0.435 1.00 0.00 C ATOM 142 C TRP A 19 8.065 -0.495 -0.188 1.00 0.00 C ATOM 143 O TRP A 19 9.257 -0.817 -0.150 1.00 0.00 O ATOM 144 CB TRP A 19 6.855 0.490 1.829 1.00 0.00 C ATOM 145 CG TRP A 19 6.194 -0.889 2.035 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.882 -1.143 2.093 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.845 -2.172 2.218 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.658 -2.487 2.267 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.856 -3.133 2.355 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.158 -2.574 2.264 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.158 -4.484 2.538 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.461 -3.902 2.446 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.465 -4.842 2.581 1.00 0.00 C ATOM 0 H TRP A 19 5.698 1.566 -0.176 1.00 0.00 H new ATOM 0 HA TRP A 19 8.378 1.452 0.650 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.603 0.623 2.610 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.093 1.253 1.985 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.107 -0.395 2.014 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.741 -2.931 2.322 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.950 -1.848 2.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.375 -5.221 2.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.495 -4.212 2.484 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.728 -5.880 2.723 1.00 0.00 H new ATOM 164 N ARG A 20 7.155 -1.195 -0.782 1.00 0.00 N ATOM 165 CA ARG A 20 7.422 -2.434 -1.360 1.00 0.00 C ATOM 166 C ARG A 20 8.233 -2.292 -2.630 1.00 0.00 C ATOM 167 O ARG A 20 9.049 -3.108 -2.916 1.00 0.00 O ATOM 168 CB ARG A 20 6.137 -3.122 -1.552 1.00 0.00 C ATOM 169 CG ARG A 20 6.224 -4.588 -1.810 1.00 0.00 C ATOM 170 CD ARG A 20 4.907 -5.163 -1.438 1.00 0.00 C ATOM 171 NE ARG A 20 3.822 -4.528 -2.213 1.00 0.00 N ATOM 172 CZ ARG A 20 2.748 -3.912 -1.693 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.554 -3.884 -0.395 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.868 -3.324 -2.482 1.00 0.00 N ATOM 0 H ARG A 20 6.184 -0.896 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 20 8.047 -3.042 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.524 -2.963 -0.665 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.616 -2.654 -2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.450 -4.784 -2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.023 -5.038 -1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.909 -6.238 -1.620 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.731 -5.020 -0.372 1.00 0.00 H new ATOM 0 HE ARG A 20 3.895 -4.560 -3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.223 -4.333 0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.734 -3.413 -0.012 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.002 -3.336 -3.493 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.054 -2.858 -2.080 1.00 0.00 H new ATOM 188 N ALA A 21 8.024 -1.205 -3.339 1.00 0.00 N ATOM 189 CA ALA A 21 8.736 -0.918 -4.576 1.00 0.00 C ATOM 190 C ALA A 21 10.211 -0.643 -4.303 1.00 0.00 C ATOM 191 O ALA A 21 11.059 -0.809 -5.180 1.00 0.00 O ATOM 192 CB ALA A 21 8.087 0.264 -5.325 1.00 0.00 C ATOM 0 H ALA A 21 7.350 -0.486 -3.076 1.00 0.00 H new ATOM 0 HA ALA A 21 8.669 -1.799 -5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.638 0.458 -6.245 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.053 0.018 -5.566 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.111 1.152 -4.694 1.00 0.00 H new ATOM 198 N LEU A 22 10.521 -0.195 -3.097 1.00 0.00 N ATOM 199 CA LEU A 22 11.910 0.032 -2.728 1.00 0.00 C ATOM 200 C LEU A 22 12.508 -1.267 -2.174 1.00 0.00 C ATOM 201 O LEU A 22 13.707 -1.528 -2.305 1.00 0.00 O ATOM 202 CB LEU A 22 12.019 1.195 -1.709 1.00 0.00 C ATOM 203 CG LEU A 22 11.764 0.896 -0.224 1.00 0.00 C ATOM 204 CD1 LEU A 22 13.068 0.563 0.502 1.00 0.00 C ATOM 205 CD2 LEU A 22 11.046 2.039 0.458 1.00 0.00 C ATOM 0 H LEU A 22 9.842 0.016 -2.366 1.00 0.00 H new ATOM 0 HA LEU A 22 12.480 0.323 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.020 1.618 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.318 1.971 -2.016 1.00 0.00 H new ATOM 0 HG LEU A 22 11.115 0.022 -0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.858 0.356 1.551 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.526 -0.314 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.751 1.409 0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.883 1.792 1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.652 2.943 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.085 2.207 -0.029 1.00 0.00 H new ATOM 217 N ASN A 23 11.659 -2.080 -1.567 1.00 0.00 N ATOM 218 CA ASN A 23 12.098 -3.354 -0.984 1.00 0.00 C ATOM 219 C ASN A 23 12.106 -4.492 -1.985 1.00 0.00 C ATOM 220 O ASN A 23 12.779 -5.506 -1.776 1.00 0.00 O ATOM 221 CB ASN A 23 11.298 -3.741 0.289 1.00 0.00 C ATOM 222 CG ASN A 23 11.755 -2.967 1.514 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.631 -3.416 2.242 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.195 -1.809 1.742 1.00 0.00 N ATOM 0 H ASN A 23 10.663 -1.888 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 23 13.131 -3.185 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.237 -3.555 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.409 -4.809 0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.485 -1.252 2.545 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.468 -1.462 1.117 1.00 0.00 H new ATOM 231 N ALA A 24 11.389 -4.333 -3.056 1.00 0.00 N ATOM 232 CA ALA A 24 11.282 -5.349 -4.071 1.00 0.00 C ATOM 233 C ALA A 24 10.964 -4.710 -5.405 1.00 0.00 C ATOM 234 O ALA A 24 11.869 -4.630 -6.267 1.00 0.00 O ATOM 235 CB ALA A 24 10.216 -6.366 -3.696 1.00 0.00 C ATOM 236 OXT ALA A 24 9.836 -4.236 -5.596 1.00 0.00 O ATOM 0 H ALA A 24 10.855 -3.488 -3.256 1.00 0.00 H new ATOM 0 HA ALA A 24 12.235 -5.872 -4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.149 -7.126 -4.474 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.480 -6.838 -2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.254 -5.864 -3.595 1.00 0.00 H new