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= -4.32! C(o=-4.3!,f=-4.9!) USER MOD Single : A 23 ASN : amide:sc= 0.172 X(o=0.17,f=-0.095) USER MOD ----------------------------------------------------------------- ATOM 29 N ASP A 12 -2.913 5.616 0.866 1.00 0.00 N ATOM 30 CA ASP A 12 -2.508 4.410 1.583 1.00 0.00 C ATOM 31 C ASP A 12 -1.916 3.400 0.639 1.00 0.00 C ATOM 32 O ASP A 12 -0.886 2.794 0.944 1.00 0.00 O ATOM 33 CB ASP A 12 -3.616 3.778 2.468 1.00 0.00 C ATOM 34 CG ASP A 12 -4.853 3.389 1.776 1.00 0.00 C ATOM 35 OD1 ASP A 12 -5.907 4.073 1.920 1.00 0.00 O ATOM 36 OD2 ASP A 12 -4.820 2.377 1.121 1.00 0.00 O ATOM 0 HA ASP A 12 -1.742 4.734 2.287 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.203 2.895 2.956 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.872 4.487 3.256 1.00 0.00 H new ATOM 41 N TYR A 13 -2.523 3.264 -0.528 1.00 0.00 N ATOM 42 CA TYR A 13 -2.016 2.387 -1.560 1.00 0.00 C ATOM 43 C TYR A 13 -0.666 2.856 -2.017 1.00 0.00 C ATOM 44 O TYR A 13 0.252 2.065 -2.219 1.00 0.00 O ATOM 45 CB TYR A 13 -2.966 2.362 -2.760 1.00 0.00 C ATOM 46 CG TYR A 13 -2.409 1.609 -3.956 1.00 0.00 C ATOM 47 CD1 TYR A 13 -2.629 0.257 -4.083 1.00 0.00 C ATOM 48 CD2 TYR A 13 -1.631 2.249 -4.944 1.00 0.00 C ATOM 49 CE1 TYR A 13 -2.108 -0.456 -5.135 1.00 0.00 C ATOM 50 CE2 TYR A 13 -1.117 1.540 -5.996 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.357 0.186 -6.090 1.00 0.00 C ATOM 52 OH TYR A 13 -0.816 -0.539 -7.126 1.00 0.00 O ATOM 0 H TYR A 13 -3.378 3.758 -0.782 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.937 1.383 -1.143 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.908 1.904 -2.458 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.190 3.386 -3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.224 -0.254 -3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.439 3.309 -4.869 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.288 -1.518 -5.211 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.526 2.039 -6.749 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.314 0.060 -7.717 1.00 0.00 H new ATOM 62 N LEU A 14 -0.562 4.141 -2.181 1.00 0.00 N ATOM 63 CA LEU A 14 0.624 4.760 -2.680 1.00 0.00 C ATOM 64 C LEU A 14 1.769 4.534 -1.709 1.00 0.00 C ATOM 65 O LEU A 14 2.884 4.280 -2.109 1.00 0.00 O ATOM 66 CB LEU A 14 0.360 6.228 -2.859 1.00 0.00 C ATOM 67 CG LEU A 14 1.134 6.929 -3.959 1.00 0.00 C ATOM 68 CD1 LEU A 14 0.705 6.386 -5.310 1.00 0.00 C ATOM 69 CD2 LEU A 14 0.912 8.423 -3.897 1.00 0.00 C ATOM 0 H LEU A 14 -1.313 4.797 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 14 0.902 4.324 -3.640 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.704 6.361 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.577 6.730 -1.916 1.00 0.00 H new ATOM 0 HG LEU A 14 2.198 6.738 -3.819 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.262 6.891 -6.099 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.906 5.315 -5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.362 6.561 -5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.476 8.908 -4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.149 8.639 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.250 8.801 -2.932 1.00 0.00 H new ATOM 81 N SER A 15 1.470 4.607 -0.442 1.00 0.00 N ATOM 82 CA SER A 15 2.459 4.347 0.597 1.00 0.00 C ATOM 83 C SER A 15 2.853 2.852 0.589 1.00 0.00 C ATOM 84 O SER A 15 4.029 2.494 0.779 1.00 0.00 O ATOM 85 CB SER A 15 1.892 4.759 1.971 1.00 0.00 C ATOM 86 OG SER A 15 2.846 4.611 3.005 1.00 0.00 O ATOM 0 H SER A 15 0.543 4.846 -0.090 1.00 0.00 H new ATOM 0 HA SER A 15 3.354 4.937 0.401 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.560 5.796 1.930 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.015 4.153 2.198 1.00 0.00 H new ATOM 0 HG SER A 15 2.449 4.884 3.858 1.00 0.00 H new ATOM 92 N ASP A 16 1.869 2.015 0.311 1.00 0.00 N ATOM 93 CA ASP A 16 2.002 0.549 0.297 1.00 0.00 C ATOM 94 C ASP A 16 2.909 0.111 -0.795 1.00 0.00 C ATOM 95 O ASP A 16 3.968 -0.490 -0.569 1.00 0.00 O ATOM 96 CB ASP A 16 0.648 -0.075 -0.011 1.00 0.00 C ATOM 97 CG ASP A 16 0.567 -1.571 0.182 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.194 -2.023 1.293 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.819 -2.330 -0.784 1.00 0.00 O ATOM 0 H ASP A 16 0.927 2.333 0.082 1.00 0.00 H new ATOM 0 HA ASP A 16 2.389 0.244 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.104 0.397 0.622 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.386 0.156 -1.044 1.00 0.00 H new ATOM 104 N HIS A 17 2.525 0.428 -1.995 1.00 0.00 N ATOM 105 CA HIS A 17 3.221 -0.103 -3.096 1.00 0.00 C ATOM 106 C HIS A 17 4.618 0.492 -3.204 1.00 0.00 C ATOM 107 O HIS A 17 5.518 -0.145 -3.710 1.00 0.00 O ATOM 108 CB HIS A 17 2.438 -0.023 -4.420 1.00 0.00 C ATOM 109 CG HIS A 17 2.368 1.324 -5.074 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.209 1.500 -6.422 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.425 2.562 -4.544 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.172 2.800 -6.659 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.299 3.494 -5.552 1.00 0.00 N ATOM 0 H HIS A 17 1.744 1.044 -2.221 1.00 0.00 H new ATOM 0 HA HIS A 17 3.332 -1.170 -2.904 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.888 -0.722 -5.125 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.420 -0.366 -4.236 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.133 0.760 -7.120 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.550 2.788 -3.495 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.052 3.236 -7.640 1.00 0.00 H new ATOM 121 N LEU A 18 4.765 1.723 -2.702 1.00 0.00 N ATOM 122 CA LEU A 18 6.020 2.431 -2.685 1.00 0.00 C ATOM 123 C LEU A 18 7.005 1.732 -1.784 1.00 0.00 C ATOM 124 O LEU A 18 8.163 1.529 -2.179 1.00 0.00 O ATOM 125 CB LEU A 18 5.775 3.890 -2.232 1.00 0.00 C ATOM 126 CG LEU A 18 6.967 4.866 -2.068 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.712 4.596 -0.779 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.914 4.790 -3.263 1.00 0.00 C ATOM 0 H LEU A 18 3.994 2.251 -2.293 1.00 0.00 H new ATOM 0 HA LEU A 18 6.448 2.445 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.086 4.339 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.257 3.848 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 18 6.562 5.877 -2.025 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.544 5.294 -0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.035 4.724 0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.094 3.575 -0.786 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.740 5.487 -3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.306 3.777 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.374 5.052 -4.173 1.00 0.00 H new ATOM 140 N TRP A 19 6.554 1.340 -0.578 1.00 0.00 N ATOM 141 CA TRP A 19 7.455 0.731 0.379 1.00 0.00 C ATOM 142 C TRP A 19 8.041 -0.502 -0.248 1.00 0.00 C ATOM 143 O TRP A 19 9.256 -0.742 -0.227 1.00 0.00 O ATOM 144 CB TRP A 19 6.754 0.412 1.765 1.00 0.00 C ATOM 145 CG TRP A 19 6.170 -0.999 1.977 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.873 -1.331 2.010 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.891 -2.233 2.196 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.725 -2.684 2.218 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.956 -3.250 2.342 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.224 -2.553 2.269 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.330 -4.573 2.562 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.601 -3.854 2.488 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.657 -4.851 2.634 1.00 0.00 C ATOM 0 H TRP A 19 5.589 1.437 -0.261 1.00 0.00 H new ATOM 0 HA TRP A 19 8.248 1.439 0.619 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.482 0.594 2.556 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.947 1.131 1.903 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.057 -0.634 1.890 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.836 -3.182 2.271 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.973 -1.784 2.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.590 -5.352 2.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.651 -4.102 2.547 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.979 -5.867 2.808 1.00 0.00 H new ATOM 164 N ARG A 20 7.179 -1.274 -0.831 1.00 0.00 N ATOM 165 CA ARG A 20 7.555 -2.470 -1.404 1.00 0.00 C ATOM 166 C ARG A 20 8.323 -2.273 -2.696 1.00 0.00 C ATOM 167 O ARG A 20 9.130 -3.071 -3.044 1.00 0.00 O ATOM 168 CB ARG A 20 6.365 -3.268 -1.568 1.00 0.00 C ATOM 169 CG ARG A 20 6.592 -4.733 -1.606 1.00 0.00 C ATOM 170 CD ARG A 20 5.274 -5.351 -1.411 1.00 0.00 C ATOM 171 NE ARG A 20 4.355 -4.895 -2.470 1.00 0.00 N ATOM 172 CZ ARG A 20 3.242 -4.178 -2.283 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.833 -3.913 -1.068 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.547 -3.732 -3.325 1.00 0.00 N ATOM 0 H ARG A 20 6.184 -1.062 -0.909 1.00 0.00 H new ATOM 0 HA ARG A 20 8.254 -2.995 -0.753 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.680 -3.043 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.869 -2.968 -2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.028 -5.036 -2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.287 -5.041 -0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.363 -6.437 -1.435 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.877 -5.085 -0.431 1.00 0.00 H new ATOM 0 HE ARG A 20 4.589 -5.149 -3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.363 -4.253 -0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.984 -3.366 -0.924 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.862 -3.936 -4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.699 -3.186 -3.176 1.00 0.00 H new ATOM 188 N ALA A 21 8.070 -1.173 -3.382 1.00 0.00 N ATOM 189 CA ALA A 21 8.751 -0.864 -4.634 1.00 0.00 C ATOM 190 C ALA A 21 10.225 -0.600 -4.381 1.00 0.00 C ATOM 191 O ALA A 21 11.072 -0.838 -5.247 1.00 0.00 O ATOM 192 CB ALA A 21 8.094 0.329 -5.343 1.00 0.00 C ATOM 0 H ALA A 21 7.391 -0.470 -3.092 1.00 0.00 H new ATOM 0 HA ALA A 21 8.662 -1.728 -5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.623 0.536 -6.273 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.053 0.093 -5.563 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.139 1.206 -4.697 1.00 0.00 H new ATOM 198 N LEU A 22 10.535 -0.116 -3.190 1.00 0.00 N ATOM 199 CA LEU A 22 11.911 0.126 -2.820 1.00 0.00 C ATOM 200 C LEU A 22 12.520 -1.156 -2.216 1.00 0.00 C ATOM 201 O LEU A 22 13.711 -1.429 -2.383 1.00 0.00 O ATOM 202 CB LEU A 22 12.000 1.323 -1.837 1.00 0.00 C ATOM 203 CG LEU A 22 11.741 1.050 -0.351 1.00 0.00 C ATOM 204 CD1 LEU A 22 13.051 0.835 0.396 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.922 2.153 0.292 1.00 0.00 C ATOM 0 H LEU A 22 9.852 0.115 -2.468 1.00 0.00 H new ATOM 0 HA LEU A 22 12.488 0.388 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.995 1.758 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.289 2.081 -2.167 1.00 0.00 H new ATOM 0 HG LEU A 22 11.155 0.134 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.842 0.643 1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.578 -0.018 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.672 1.726 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.761 1.920 1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.456 3.099 0.207 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.959 2.233 -0.213 1.00 0.00 H new ATOM 217 N ASN A 23 11.687 -1.956 -1.553 1.00 0.00 N ATOM 218 CA ASN A 23 12.152 -3.202 -0.900 1.00 0.00 C ATOM 219 C ASN A 23 12.121 -4.402 -1.821 1.00 0.00 C ATOM 220 O ASN A 23 12.659 -5.460 -1.493 1.00 0.00 O ATOM 221 CB ASN A 23 11.386 -3.518 0.404 1.00 0.00 C ATOM 222 CG ASN A 23 11.823 -2.654 1.572 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.728 -3.020 2.323 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.214 -1.518 1.738 1.00 0.00 N ATOM 0 H ASN A 23 10.689 -1.774 -1.448 1.00 0.00 H new ATOM 0 HA ASN A 23 13.193 -3.006 -0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.318 -3.378 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.533 -4.567 0.660 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.482 -0.903 2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.468 -1.241 1.100 1.00 0.00 H new ATOM 231 N ALA A 24 11.485 -4.256 -2.940 1.00 0.00 N ATOM 232 CA ALA A 24 11.373 -5.311 -3.911 1.00 0.00 C ATOM 233 C ALA A 24 11.171 -4.702 -5.275 1.00 0.00 C ATOM 234 O ALA A 24 12.179 -4.358 -5.923 1.00 0.00 O ATOM 235 CB ALA A 24 10.215 -6.243 -3.564 1.00 0.00 C ATOM 236 OXT ALA A 24 10.013 -4.533 -5.710 1.00 0.00 O ATOM 0 H ALA A 24 11.020 -3.390 -3.214 1.00 0.00 H new ATOM 0 HA ALA A 24 12.288 -5.903 -3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.148 -7.034 -4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.385 -6.685 -2.582 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.284 -5.677 -3.551 1.00 0.00 H new