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= -4.79! C(o=-4.8!,f=-6.8!) USER MOD Single : A 23 ASN : amide:sc= -0.329 X(o=-0.33,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.895 5.558 0.960 1.00 0.00 N ATOM 30 CA ASP A 12 -2.528 4.349 1.688 1.00 0.00 C ATOM 31 C ASP A 12 -1.941 3.344 0.714 1.00 0.00 C ATOM 32 O ASP A 12 -1.027 2.597 1.038 1.00 0.00 O ATOM 33 CB ASP A 12 -3.745 3.772 2.420 1.00 0.00 C ATOM 34 CG ASP A 12 -3.408 2.578 3.295 1.00 0.00 C ATOM 35 OD1 ASP A 12 -3.614 1.437 2.870 1.00 0.00 O ATOM 36 OD2 ASP A 12 -2.938 2.766 4.448 1.00 0.00 O ATOM 0 HA ASP A 12 -1.779 4.587 2.443 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.192 4.551 3.037 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.495 3.476 1.687 1.00 0.00 H new ATOM 41 N TYR A 13 -2.441 3.398 -0.501 1.00 0.00 N ATOM 42 CA TYR A 13 -1.964 2.572 -1.598 1.00 0.00 C ATOM 43 C TYR A 13 -0.577 2.977 -1.973 1.00 0.00 C ATOM 44 O TYR A 13 0.300 2.142 -2.158 1.00 0.00 O ATOM 45 CB TYR A 13 -2.846 2.785 -2.806 1.00 0.00 C ATOM 46 CG TYR A 13 -2.380 2.088 -4.066 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.648 2.769 -5.050 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.689 0.769 -4.284 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.262 2.133 -6.203 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.295 0.125 -5.438 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.587 0.812 -6.395 1.00 0.00 C ATOM 52 OH TYR A 13 -1.207 0.170 -7.552 1.00 0.00 O ATOM 0 H TYR A 13 -3.202 4.025 -0.763 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.982 1.529 -1.283 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.852 2.440 -2.568 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.914 3.855 -3.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.385 3.806 -4.898 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.251 0.226 -3.539 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.705 2.669 -6.957 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.542 -0.915 -5.589 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.516 -0.760 -7.527 1.00 0.00 H new ATOM 62 N LEU A 14 -0.410 4.268 -2.110 1.00 0.00 N ATOM 63 CA LEU A 14 0.815 4.875 -2.512 1.00 0.00 C ATOM 64 C LEU A 14 1.890 4.488 -1.521 1.00 0.00 C ATOM 65 O LEU A 14 2.939 4.040 -1.896 1.00 0.00 O ATOM 66 CB LEU A 14 0.603 6.381 -2.555 1.00 0.00 C ATOM 67 CG LEU A 14 1.458 7.202 -3.530 1.00 0.00 C ATOM 68 CD1 LEU A 14 2.947 7.105 -3.234 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.148 6.795 -4.963 1.00 0.00 C ATOM 0 H LEU A 14 -1.156 4.942 -1.936 1.00 0.00 H new ATOM 0 HA LEU A 14 1.128 4.540 -3.501 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.445 6.564 -2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.774 6.771 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 14 1.194 8.251 -3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.501 7.706 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.143 7.475 -2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.265 6.065 -3.307 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.759 7.382 -5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.369 5.736 -5.096 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.093 6.975 -5.172 1.00 0.00 H new ATOM 81 N SER A 15 1.576 4.604 -0.264 1.00 0.00 N ATOM 82 CA SER A 15 2.488 4.224 0.792 1.00 0.00 C ATOM 83 C SER A 15 2.834 2.700 0.703 1.00 0.00 C ATOM 84 O SER A 15 3.978 2.295 0.957 1.00 0.00 O ATOM 85 CB SER A 15 1.862 4.601 2.152 1.00 0.00 C ATOM 86 OG SER A 15 2.721 4.335 3.254 1.00 0.00 O ATOM 0 H SER A 15 0.681 4.965 0.066 1.00 0.00 H new ATOM 0 HA SER A 15 3.429 4.763 0.684 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.606 5.660 2.146 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.931 4.049 2.283 1.00 0.00 H new ATOM 0 HG SER A 15 2.274 4.594 4.087 1.00 0.00 H new ATOM 92 N ASP A 16 1.858 1.889 0.279 1.00 0.00 N ATOM 93 CA ASP A 16 2.032 0.426 0.173 1.00 0.00 C ATOM 94 C ASP A 16 2.953 0.073 -0.934 1.00 0.00 C ATOM 95 O ASP A 16 4.029 -0.495 -0.729 1.00 0.00 O ATOM 96 CB ASP A 16 0.723 -0.290 -0.171 1.00 0.00 C ATOM 97 CG ASP A 16 0.863 -1.814 -0.209 1.00 0.00 C ATOM 98 OD1 ASP A 16 1.040 -2.394 -1.315 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.786 -2.457 0.839 1.00 0.00 O ATOM 0 H ASP A 16 0.933 2.218 0.001 1.00 0.00 H new ATOM 0 HA ASP A 16 2.413 0.118 1.147 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.036 -0.019 0.563 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.368 0.060 -1.140 1.00 0.00 H new ATOM 104 N HIS A 17 2.542 0.416 -2.116 1.00 0.00 N ATOM 105 CA HIS A 17 3.215 -0.076 -3.253 1.00 0.00 C ATOM 106 C HIS A 17 4.593 0.539 -3.386 1.00 0.00 C ATOM 107 O HIS A 17 5.480 -0.073 -3.899 1.00 0.00 O ATOM 108 CB HIS A 17 2.387 0.047 -4.550 1.00 0.00 C ATOM 109 CG HIS A 17 2.286 1.427 -5.120 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.204 1.686 -6.450 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.272 2.628 -4.510 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.147 2.991 -6.608 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.180 3.616 -5.456 1.00 0.00 N ATOM 0 H HIS A 17 1.750 1.030 -2.306 1.00 0.00 H new ATOM 0 HA HIS A 17 3.348 -1.147 -3.097 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.825 -0.608 -5.304 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.380 -0.321 -4.354 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.189 0.991 -7.196 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.325 2.788 -3.443 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.081 3.485 -7.566 1.00 0.00 H new ATOM 121 N LEU A 18 4.744 1.745 -2.870 1.00 0.00 N ATOM 122 CA LEU A 18 5.989 2.457 -2.919 1.00 0.00 C ATOM 123 C LEU A 18 6.986 1.813 -1.983 1.00 0.00 C ATOM 124 O LEU A 18 8.147 1.596 -2.367 1.00 0.00 O ATOM 125 CB LEU A 18 5.735 3.949 -2.584 1.00 0.00 C ATOM 126 CG LEU A 18 6.911 4.943 -2.524 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.702 4.761 -1.252 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.806 4.808 -3.748 1.00 0.00 C ATOM 0 H LEU A 18 3.994 2.255 -2.403 1.00 0.00 H new ATOM 0 HA LEU A 18 6.417 2.411 -3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.028 4.330 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.235 3.982 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 18 6.499 5.952 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.527 5.473 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.054 4.932 -0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.098 3.746 -1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.627 5.521 -3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.208 3.796 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.225 5.010 -4.648 1.00 0.00 H new ATOM 140 N TRP A 19 6.540 1.470 -0.767 1.00 0.00 N ATOM 141 CA TRP A 19 7.439 0.885 0.203 1.00 0.00 C ATOM 142 C TRP A 19 7.953 -0.422 -0.364 1.00 0.00 C ATOM 143 O TRP A 19 9.154 -0.723 -0.337 1.00 0.00 O ATOM 144 CB TRP A 19 6.752 0.693 1.617 1.00 0.00 C ATOM 145 CG TRP A 19 6.173 -0.682 1.935 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.875 -1.003 1.979 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.889 -1.891 2.253 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.712 -2.338 2.257 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.943 -2.901 2.442 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.232 -2.205 2.379 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.306 -4.208 2.744 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.590 -3.496 2.681 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.632 -4.481 2.861 1.00 0.00 C ATOM 0 H TRP A 19 5.579 1.589 -0.447 1.00 0.00 H new ATOM 0 HA TRP A 19 8.275 1.562 0.381 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.487 0.935 2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.949 1.425 1.704 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.065 -0.307 1.818 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.819 -2.828 2.316 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.987 -1.445 2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.562 -4.978 2.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.636 -3.748 2.780 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.946 -5.487 3.099 1.00 0.00 H new ATOM 164 N ARG A 20 7.035 -1.180 -0.898 1.00 0.00 N ATOM 165 CA ARG A 20 7.317 -2.442 -1.441 1.00 0.00 C ATOM 166 C ARG A 20 8.091 -2.336 -2.765 1.00 0.00 C ATOM 167 O ARG A 20 8.803 -3.240 -3.140 1.00 0.00 O ATOM 168 CB ARG A 20 6.037 -3.209 -1.558 1.00 0.00 C ATOM 169 CG ARG A 20 6.229 -4.679 -1.699 1.00 0.00 C ATOM 170 CD ARG A 20 5.232 -5.406 -0.832 1.00 0.00 C ATOM 171 NE ARG A 20 3.842 -4.960 -1.029 1.00 0.00 N ATOM 172 CZ ARG A 20 2.784 -5.556 -0.481 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.918 -6.747 0.072 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.594 -4.967 -0.492 1.00 0.00 N ATOM 0 H ARG A 20 6.052 -0.913 -0.960 1.00 0.00 H new ATOM 0 HA ARG A 20 7.983 -2.992 -0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.426 -3.015 -0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.481 -2.840 -2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.103 -4.974 -2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.244 -4.952 -1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.295 -6.474 -1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.504 -5.267 0.214 1.00 0.00 H new ATOM 0 HE ARG A 20 3.680 -4.145 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.828 -7.207 0.078 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.111 -7.208 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.483 -4.049 -0.923 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.791 -5.432 -0.070 1.00 0.00 H new ATOM 188 N ALA A 21 7.944 -1.225 -3.457 1.00 0.00 N ATOM 189 CA ALA A 21 8.672 -0.973 -4.689 1.00 0.00 C ATOM 190 C ALA A 21 10.143 -0.737 -4.387 1.00 0.00 C ATOM 191 O ALA A 21 11.021 -1.151 -5.143 1.00 0.00 O ATOM 192 CB ALA A 21 8.076 0.221 -5.465 1.00 0.00 C ATOM 0 H ALA A 21 7.316 -0.469 -3.183 1.00 0.00 H new ATOM 0 HA ALA A 21 8.578 -1.854 -5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.645 0.381 -6.381 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.037 0.009 -5.716 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.125 1.117 -4.847 1.00 0.00 H new ATOM 198 N LEU A 22 10.416 -0.100 -3.265 1.00 0.00 N ATOM 199 CA LEU A 22 11.788 0.177 -2.885 1.00 0.00 C ATOM 200 C LEU A 22 12.399 -1.044 -2.186 1.00 0.00 C ATOM 201 O LEU A 22 13.594 -1.277 -2.263 1.00 0.00 O ATOM 202 CB LEU A 22 11.856 1.445 -1.994 1.00 0.00 C ATOM 203 CG LEU A 22 11.573 1.280 -0.498 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.872 1.134 0.285 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.744 2.419 0.044 1.00 0.00 C ATOM 0 H LEU A 22 9.713 0.233 -2.605 1.00 0.00 H new ATOM 0 HA LEU A 22 12.376 0.375 -3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.851 1.877 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.148 2.172 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 22 10.991 0.367 -0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.647 1.018 1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.414 0.257 -0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.486 2.023 0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.565 2.265 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.277 3.359 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.790 2.458 -0.482 1.00 0.00 H new ATOM 217 N ASN A 23 11.566 -1.829 -1.520 1.00 0.00 N ATOM 218 CA ASN A 23 12.050 -3.015 -0.789 1.00 0.00 C ATOM 219 C ASN A 23 12.010 -4.282 -1.608 1.00 0.00 C ATOM 220 O ASN A 23 12.459 -5.333 -1.157 1.00 0.00 O ATOM 221 CB ASN A 23 11.317 -3.229 0.544 1.00 0.00 C ATOM 222 CG ASN A 23 11.769 -2.273 1.629 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.702 -2.564 2.375 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.129 -1.141 1.729 1.00 0.00 N ATOM 0 H ASN A 23 10.559 -1.678 -1.464 1.00 0.00 H new ATOM 0 HA ASN A 23 13.096 -2.795 -0.574 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.245 -3.110 0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.478 -4.253 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.398 -0.464 2.443 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.359 -0.932 1.093 1.00 0.00 H new ATOM 231 N ALA A 24 11.471 -4.204 -2.791 1.00 0.00 N ATOM 232 CA ALA A 24 11.410 -5.354 -3.658 1.00 0.00 C ATOM 233 C ALA A 24 11.590 -4.920 -5.092 1.00 0.00 C ATOM 234 O ALA A 24 10.596 -4.797 -5.834 1.00 0.00 O ATOM 235 CB ALA A 24 10.099 -6.104 -3.467 1.00 0.00 C ATOM 236 OXT ALA A 24 12.734 -4.653 -5.484 1.00 0.00 O ATOM 0 H ALA A 24 11.065 -3.354 -3.182 1.00 0.00 H new ATOM 0 HA ALA A 24 12.218 -6.039 -3.400 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.074 -6.968 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.019 -6.439 -2.433 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.264 -5.443 -3.700 1.00 0.00 H new