USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot 180:sc= 0.0301 USER MOD Single : A 9 ASN :FLIP amide:sc= -2.21! C(o=-3.5!,f=-2.2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -1.22 F(o=-2.8!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.962 0.560 1.859 1.00 1.00 N ATOM 22 CA CYS A 3 -5.016 1.029 3.246 1.00 1.00 C ATOM 23 C CYS A 3 -5.359 -0.125 4.186 1.00 1.00 C ATOM 24 O CYS A 3 -4.905 -0.167 5.329 1.00 1.00 O ATOM 25 CB CYS A 3 -6.072 2.126 3.385 1.00 1.00 C ATOM 26 SG CYS A 3 -5.265 3.717 3.715 1.00 1.00 S ATOM 0 HA CYS A 3 -4.038 1.428 3.514 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.665 2.191 2.473 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.759 1.881 4.195 1.00 1.00 H new ATOM 31 N SER A 4 -6.173 -1.050 3.692 1.00 1.00 N ATOM 32 CA SER A 4 -6.599 -2.209 4.483 1.00 1.00 C ATOM 33 C SER A 4 -5.753 -3.451 4.178 1.00 1.00 C ATOM 34 O SER A 4 -5.941 -4.501 4.800 1.00 1.00 O ATOM 35 CB SER A 4 -8.067 -2.517 4.187 1.00 1.00 C ATOM 36 OG SER A 4 -8.301 -2.362 2.789 1.00 1.00 O ATOM 0 H SER A 4 -6.554 -1.024 2.746 1.00 1.00 H new ATOM 0 HA SER A 4 -6.466 -1.959 5.536 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.309 -3.533 4.499 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.714 -1.847 4.754 1.00 1.00 H new ATOM 0 HG SER A 4 -9.240 -2.560 2.591 1.00 1.00 H new ATOM 42 N ASP A 5 -4.832 -3.332 3.226 1.00 1.00 N ATOM 43 CA ASP A 5 -3.978 -4.461 2.856 1.00 1.00 C ATOM 44 C ASP A 5 -2.488 -4.112 3.005 1.00 1.00 C ATOM 45 O ASP A 5 -2.008 -3.126 2.440 1.00 1.00 O ATOM 46 CB ASP A 5 -4.270 -4.877 1.412 1.00 1.00 C ATOM 47 CG ASP A 5 -3.528 -6.165 1.091 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.397 -6.078 0.652 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.100 -7.220 1.299 1.00 1.00 O ATOM 0 H ASP A 5 -4.657 -2.476 2.700 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.199 -5.288 3.531 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.342 -5.019 1.274 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.962 -4.088 0.726 1.00 1.00 H new ATOM 54 N PRO A 6 -1.761 -4.904 3.754 1.00 1.00 N ATOM 55 CA PRO A 6 -0.305 -4.702 3.987 1.00 1.00 C ATOM 56 C PRO A 6 0.573 -5.422 2.955 1.00 1.00 C ATOM 57 O PRO A 6 1.799 -5.320 2.998 1.00 1.00 O ATOM 58 CB PRO A 6 -0.115 -5.298 5.380 1.00 1.00 C ATOM 59 CG PRO A 6 -1.105 -6.420 5.456 1.00 1.00 C ATOM 60 CD PRO A 6 -2.244 -6.092 4.479 1.00 1.00 C ATOM 0 HA PRO A 6 -0.009 -3.657 3.900 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.904 -5.660 5.520 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.299 -4.555 6.156 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -0.634 -7.367 5.192 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.488 -6.526 6.471 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.439 -6.922 3.800 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.175 -5.886 5.006 1.00 1.00 H new ATOM 68 N ARG A 7 -0.051 -6.156 2.039 1.00 1.00 N ATOM 69 CA ARG A 7 0.704 -6.887 1.020 1.00 1.00 C ATOM 70 C ARG A 7 0.849 -6.062 -0.259 1.00 1.00 C ATOM 71 O ARG A 7 1.909 -6.061 -0.889 1.00 1.00 O ATOM 72 CB ARG A 7 0.017 -8.220 0.703 1.00 1.00 C ATOM 73 CG ARG A 7 0.861 -9.005 -0.309 1.00 1.00 C ATOM 74 CD ARG A 7 1.422 -10.266 0.347 1.00 1.00 C ATOM 75 NE ARG A 7 1.671 -10.031 1.770 1.00 1.00 N ATOM 76 CZ ARG A 7 2.686 -9.307 2.194 1.00 1.00 C ATOM 77 NH1 ARG A 7 3.507 -8.779 1.360 1.00 1.00 N ATOM 78 NH2 ARG A 7 2.851 -9.121 3.452 1.00 1.00 N ATOM 0 H ARG A 7 -1.064 -6.262 1.979 1.00 1.00 H new ATOM 0 HA ARG A 7 1.700 -7.081 1.418 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.109 -8.802 1.616 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.979 -8.040 0.299 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.252 -9.274 -1.172 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.677 -8.382 -0.676 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.720 -11.091 0.225 1.00 1.00 H new ATOM 0 HD3 ARG A 7 2.348 -10.560 -0.147 1.00 1.00 H new ATOM 0 HE ARG A 7 1.037 -10.442 2.456 1.00 1.00 H new ATOM 0 HH11 ARG A 7 3.376 -8.918 0.358 1.00 1.00 H new ATOM 0 HH12 ARG A 7 4.290 -8.220 1.699 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.198 -9.533 4.118 1.00 1.00 H new ATOM 0 HH22 ARG A 7 3.635 -8.561 3.786 1.00 1.00 H new ATOM 103 N ASN A 9 0.873 -2.807 -0.515 1.00 1.00 N ATOM 104 CA ASN A 9 1.795 -1.698 -0.263 1.00 1.00 C ATOM 105 C ASN A 9 3.200 -2.056 -0.758 1.00 1.00 C ATOM 106 O ASN A 9 3.734 -3.117 -0.430 1.00 1.00 O ATOM 107 CB ASN A 9 1.802 -1.343 1.238 1.00 1.00 C ATOM 108 CG ASN A 9 3.017 -1.928 1.956 1.00 1.00 C ATOM 109 OD1 ASN A 9 4.212 -1.520 1.649 1.00 1.00 O flip ATOM 110 ND2 ASN A 9 2.873 -2.770 2.836 1.00 1.00 N flip ATOM 0 HA ASN A 9 1.458 -0.820 -0.814 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.798 -0.259 1.355 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.890 -1.717 1.704 1.00 1.00 H new ATOM 0 HD21 ASN A 9 1.938 -3.095 3.083 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.688 -3.145 3.321 1.00 1.00 H new ATOM 117 N TYR A 10 3.783 -1.181 -1.568 1.00 1.00 N ATOM 118 CA TYR A 10 5.106 -1.433 -2.116 1.00 1.00 C ATOM 119 C TYR A 10 6.209 -1.034 -1.136 1.00 1.00 C ATOM 120 O TYR A 10 5.949 -0.674 0.011 1.00 1.00 O ATOM 121 CB TYR A 10 5.296 -0.671 -3.432 1.00 1.00 C ATOM 122 CG TYR A 10 4.061 0.122 -3.787 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.864 -0.536 -4.093 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.115 1.518 -3.817 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.723 0.204 -4.429 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.974 2.259 -4.155 1.00 1.00 C ATOM 127 CZ TYR A 10 1.780 1.600 -4.459 1.00 1.00 C ATOM 128 OH TYR A 10 0.660 2.325 -4.790 1.00 1.00 O ATOM 0 H TYR A 10 3.363 -0.298 -1.857 1.00 1.00 H new ATOM 0 HA TYR A 10 5.180 -2.505 -2.299 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.150 0.000 -3.346 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.522 -1.374 -4.233 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.820 -1.615 -4.070 1.00 1.00 H new ATOM 0 HD2 TYR A 10 5.037 2.027 -3.579 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.800 -0.304 -4.665 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.018 3.338 -4.180 1.00 1.00 H new ATOM 0 HH TYR A 10 0.870 3.282 -4.763 1.00 1.00 H new ATOM 138 N ASP A 11 7.440 -1.095 -1.619 1.00 1.00 N ATOM 139 CA ASP A 11 8.608 -0.745 -0.818 1.00 1.00 C ATOM 140 C ASP A 11 8.565 0.717 -0.381 1.00 1.00 C ATOM 141 O ASP A 11 9.364 1.160 0.446 1.00 1.00 O ATOM 142 CB ASP A 11 9.867 -1.004 -1.646 1.00 1.00 C ATOM 143 CG ASP A 11 10.216 -2.482 -1.622 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.790 -2.920 -0.648 1.00 1.00 O ATOM 145 OD2 ASP A 11 9.898 -3.159 -2.579 1.00 1.00 O ATOM 0 H ASP A 11 7.660 -1.386 -2.571 1.00 1.00 H new ATOM 0 HA ASP A 11 8.614 -1.359 0.083 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.709 -0.677 -2.674 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.698 -0.420 -1.250 1.00 1.00 H new ATOM 150 N HIS A 12 7.625 1.453 -0.941 1.00 1.00 N ATOM 151 CA HIS A 12 7.465 2.867 -0.620 1.00 1.00 C ATOM 152 C HIS A 12 6.122 3.376 -1.143 1.00 1.00 C ATOM 153 O HIS A 12 6.055 4.020 -2.191 1.00 1.00 O ATOM 154 CB HIS A 12 8.611 3.674 -1.242 1.00 1.00 C ATOM 155 CG HIS A 12 8.723 3.352 -2.703 1.00 1.00 C ATOM 156 ND1 HIS A 12 8.026 2.489 -3.504 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.652 3.966 -3.526 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.512 2.559 -4.807 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.494 3.466 -4.764 1.00 1.00 N flip ATOM 0 H HIS A 12 6.956 1.098 -1.624 1.00 1.00 H new ATOM 0 HA HIS A 12 7.489 2.990 0.463 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.432 4.741 -1.108 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.548 3.442 -0.736 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.373 4.712 -3.227 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.170 2.001 -5.666 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.054 3.744 -5.570 1.00 1.00 H new ATOM 167 N PRO A 13 5.055 3.087 -0.455 1.00 1.00 N ATOM 168 CA PRO A 13 3.701 3.525 -0.888 1.00 1.00 C ATOM 169 C PRO A 13 3.571 5.049 -0.891 1.00 1.00 C ATOM 170 O PRO A 13 4.515 5.760 -0.548 1.00 1.00 O ATOM 171 CB PRO A 13 2.745 2.891 0.131 1.00 1.00 C ATOM 172 CG PRO A 13 3.553 1.886 0.896 1.00 1.00 C ATOM 173 CD PRO A 13 5.014 2.321 0.795 1.00 1.00 C ATOM 0 HA PRO A 13 3.484 3.215 -1.910 1.00 1.00 H new ATOM 0 HB2 PRO A 13 2.331 3.647 0.799 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.903 2.413 -0.370 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.233 1.846 1.937 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.418 0.887 0.482 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.312 2.929 1.649 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.687 1.464 0.763 1.00 1.00 H new ATOM 181 N GLU A 14 2.402 5.540 -1.277 1.00 1.00 N ATOM 182 CA GLU A 14 2.166 6.981 -1.324 1.00 1.00 C ATOM 183 C GLU A 14 0.790 7.329 -0.751 1.00 1.00 C ATOM 184 O GLU A 14 -0.236 6.933 -1.302 1.00 1.00 O ATOM 185 CB GLU A 14 2.262 7.461 -2.772 1.00 1.00 C ATOM 186 CG GLU A 14 3.736 7.492 -3.214 1.00 1.00 C ATOM 187 CD GLU A 14 4.052 8.784 -3.957 1.00 1.00 C ATOM 188 OE1 GLU A 14 3.227 9.223 -4.730 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.129 9.312 -3.750 1.00 1.00 O ATOM 0 H GLU A 14 1.606 4.969 -1.561 1.00 1.00 H new ATOM 0 HA GLU A 14 2.922 7.480 -0.718 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.691 6.799 -3.423 1.00 1.00 H new ATOM 0 HB3 GLU A 14 1.824 8.455 -2.865 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.384 7.401 -2.342 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.945 6.637 -3.857 1.00 1.00 H new ATOM 196 N ILE A 15 0.786 8.077 0.350 1.00 1.00 N ATOM 197 CA ILE A 15 -0.454 8.501 1.015 1.00 1.00 C ATOM 198 C ILE A 15 -1.612 7.520 0.762 1.00 1.00 C ATOM 199 O ILE A 15 -2.717 7.920 0.394 1.00 1.00 O ATOM 200 CB ILE A 15 -0.835 9.902 0.527 1.00 1.00 C ATOM 201 CG1 ILE A 15 0.412 10.795 0.470 1.00 1.00 C ATOM 202 CG2 ILE A 15 -1.853 10.521 1.488 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.103 10.819 1.836 1.00 1.00 C ATOM 0 H ILE A 15 1.635 8.407 0.808 1.00 1.00 H new ATOM 0 HA ILE A 15 -0.273 8.514 2.090 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.269 9.824 -0.470 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.101 10.423 -0.289 1.00 1.00 H new ATOM 0 HG13 ILE A 15 0.131 11.807 0.178 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -2.123 11.518 1.139 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -2.745 9.896 1.525 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -1.417 10.591 2.484 1.00 1.00 H new ATOM 0 HD11 ILE A 15 1.987 11.455 1.786 1.00 1.00 H new ATOM 0 HD12 ILE A 15 0.415 11.212 2.585 1.00 1.00 H new ATOM 0 HD13 ILE A 15 1.400 9.807 2.111 1.00 1.00 H new ATOM 215 N CYS A 16 -1.345 6.234 0.967 1.00 1.00 N ATOM 216 CA CYS A 16 -2.357 5.187 0.761 1.00 1.00 C ATOM 217 C CYS A 16 -3.029 5.304 -0.608 1.00 1.00 C ATOM 218 O CYS A 16 -4.099 4.739 -0.829 1.00 1.00 O ATOM 219 CB CYS A 16 -3.423 5.253 1.860 1.00 1.00 C ATOM 220 SG CYS A 16 -3.534 3.639 2.677 1.00 1.00 S ATOM 0 H CYS A 16 -0.438 5.885 1.276 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.841 4.228 0.805 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.167 6.025 2.586 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.388 5.525 1.432 1.00 1.00 H new