USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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 -24:sc= 0.29 USER MOD Single : A 9 ASN : amide:sc= -4.67! C(o=-4.7!,f=-11!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.408 -0.300 -1.548 1.00 1.00 N ATOM 22 CA CYS A 3 -4.245 0.395 -0.270 1.00 1.00 C ATOM 23 C CYS A 3 -4.900 -0.404 0.851 1.00 1.00 C ATOM 24 O CYS A 3 -4.457 -0.380 1.997 1.00 1.00 O ATOM 25 CB CYS A 3 -4.880 1.784 -0.349 1.00 1.00 C ATOM 26 SG CYS A 3 -3.619 3.043 -0.034 1.00 1.00 S ATOM 0 HA CYS A 3 -3.180 0.496 -0.059 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.324 1.937 -1.333 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.685 1.870 0.381 1.00 1.00 H new ATOM 31 N SER A 4 -5.957 -1.117 0.496 1.00 1.00 N ATOM 32 CA SER A 4 -6.688 -1.936 1.458 1.00 1.00 C ATOM 33 C SER A 4 -6.017 -3.292 1.640 1.00 1.00 C ATOM 34 O SER A 4 -6.345 -4.038 2.564 1.00 1.00 O ATOM 35 CB SER A 4 -8.112 -2.148 0.964 1.00 1.00 C ATOM 36 OG SER A 4 -8.845 -2.877 1.945 1.00 1.00 O ATOM 0 H SER A 4 -6.331 -1.147 -0.453 1.00 1.00 H new ATOM 0 HA SER A 4 -6.694 -1.417 2.416 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.591 -1.187 0.775 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.105 -2.692 0.020 1.00 1.00 H new ATOM 0 HG SER A 4 -8.225 -3.399 2.496 1.00 1.00 H new ATOM 42 N ASP A 5 -5.085 -3.609 0.754 1.00 1.00 N ATOM 43 CA ASP A 5 -4.378 -4.880 0.817 1.00 1.00 C ATOM 44 C ASP A 5 -3.002 -4.711 1.468 1.00 1.00 C ATOM 45 O ASP A 5 -2.087 -4.131 0.873 1.00 1.00 O ATOM 46 CB ASP A 5 -4.224 -5.440 -0.601 1.00 1.00 C ATOM 47 CG ASP A 5 -4.483 -6.935 -0.601 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.801 -7.637 0.122 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.359 -7.363 -1.326 1.00 1.00 O ATOM 0 H ASP A 5 -4.801 -3.004 -0.017 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.955 -5.574 1.428 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.921 -4.942 -1.275 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.220 -5.237 -0.974 1.00 1.00 H new ATOM 54 N PRO A 6 -2.831 -5.211 2.669 1.00 1.00 N ATOM 55 CA PRO A 6 -1.529 -5.118 3.396 1.00 1.00 C ATOM 56 C PRO A 6 -0.362 -5.516 2.496 1.00 1.00 C ATOM 57 O PRO A 6 0.756 -5.023 2.653 1.00 1.00 O ATOM 58 CB PRO A 6 -1.699 -6.091 4.562 1.00 1.00 C ATOM 59 CG PRO A 6 -3.169 -6.143 4.815 1.00 1.00 C ATOM 60 CD PRO A 6 -3.851 -5.919 3.464 1.00 1.00 C ATOM 0 HA PRO A 6 -1.299 -4.105 3.726 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.307 -7.077 4.313 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.159 -5.747 5.444 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.456 -7.105 5.239 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.467 -5.377 5.531 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.137 -6.862 2.999 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.760 -5.326 3.568 1.00 1.00 H new ATOM 68 N ARG A 7 -0.639 -6.396 1.537 1.00 1.00 N ATOM 69 CA ARG A 7 0.384 -6.837 0.592 1.00 1.00 C ATOM 70 C ARG A 7 0.849 -5.647 -0.245 1.00 1.00 C ATOM 71 O ARG A 7 2.046 -5.432 -0.438 1.00 1.00 O ATOM 72 CB ARG A 7 -0.188 -7.918 -0.335 1.00 1.00 C ATOM 73 CG ARG A 7 -0.650 -9.126 0.484 1.00 1.00 C ATOM 74 CD ARG A 7 -1.416 -10.086 -0.430 1.00 1.00 C ATOM 75 NE ARG A 7 -0.482 -10.767 -1.330 1.00 1.00 N ATOM 76 CZ ARG A 7 -0.856 -11.252 -2.499 1.00 1.00 C ATOM 77 NH1 ARG A 7 -2.077 -11.161 -2.890 1.00 1.00 N ATOM 78 NH2 ARG A 7 0.012 -11.828 -3.246 1.00 1.00 N ATOM 0 H ARG A 7 -1.558 -6.816 1.394 1.00 1.00 H new ATOM 0 HA ARG A 7 1.227 -7.250 1.146 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.025 -7.514 -0.904 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.569 -8.226 -1.056 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.209 -9.632 0.926 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.287 -8.801 1.307 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.957 -10.818 0.169 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -2.158 -9.537 -1.009 1.00 1.00 H new ATOM 0 HE ARG A 7 0.491 -10.870 -1.043 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.771 -10.709 -2.294 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.352 -11.540 -3.796 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.980 -11.908 -2.935 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.265 -12.207 -4.152 1.00 1.00 H new ATOM 103 N ASN A 9 -0.122 -2.222 0.387 1.00 1.00 N ATOM 104 CA ASN A 9 0.245 -1.166 1.338 1.00 1.00 C ATOM 105 C ASN A 9 1.711 -1.303 1.775 1.00 1.00 C ATOM 106 O ASN A 9 2.376 -0.310 2.078 1.00 1.00 O ATOM 107 CB ASN A 9 -0.673 -1.248 2.563 1.00 1.00 C ATOM 108 CG ASN A 9 -1.156 0.139 2.962 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.360 1.062 3.093 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.418 0.345 3.158 1.00 1.00 N ATOM 0 HA ASN A 9 0.127 -0.199 0.849 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.528 -1.887 2.342 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.139 -1.707 3.395 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.748 1.274 3.421 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.083 -0.421 3.050 1.00 1.00 H new ATOM 117 N TYR A 10 2.209 -2.536 1.799 1.00 1.00 N ATOM 118 CA TYR A 10 3.596 -2.794 2.192 1.00 1.00 C ATOM 119 C TYR A 10 4.551 -2.454 1.051 1.00 1.00 C ATOM 120 O TYR A 10 5.576 -1.800 1.256 1.00 1.00 O ATOM 121 CB TYR A 10 3.766 -4.269 2.576 1.00 1.00 C ATOM 122 CG TYR A 10 3.755 -4.399 4.078 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.676 -3.899 4.810 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.824 -5.015 4.736 1.00 1.00 C ATOM 125 CE1 TYR A 10 2.665 -4.012 6.206 1.00 1.00 C ATOM 126 CE2 TYR A 10 4.815 -5.127 6.132 1.00 1.00 C ATOM 127 CZ TYR A 10 3.735 -4.628 6.865 1.00 1.00 C ATOM 128 OH TYR A 10 3.725 -4.739 8.239 1.00 1.00 O ATOM 0 H TYR A 10 1.677 -3.371 1.552 1.00 1.00 H new ATOM 0 HA TYR A 10 3.832 -2.164 3.049 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.962 -4.864 2.142 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.702 -4.656 2.173 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.850 -3.425 4.300 1.00 1.00 H new ATOM 0 HD2 TYR A 10 5.656 -5.404 4.168 1.00 1.00 H new ATOM 0 HE1 TYR A 10 1.832 -3.624 6.773 1.00 1.00 H new ATOM 0 HE2 TYR A 10 5.642 -5.599 6.642 1.00 1.00 H new ATOM 0 HH TYR A 10 4.541 -5.193 8.536 1.00 1.00 H new ATOM 138 N ASP A 11 4.207 -2.911 -0.144 1.00 1.00 N ATOM 139 CA ASP A 11 5.028 -2.660 -1.325 1.00 1.00 C ATOM 140 C ASP A 11 4.832 -1.224 -1.826 1.00 1.00 C ATOM 141 O ASP A 11 5.739 -0.628 -2.410 1.00 1.00 O ATOM 142 CB ASP A 11 4.653 -3.658 -2.432 1.00 1.00 C ATOM 143 CG ASP A 11 5.803 -4.619 -2.690 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.148 -5.358 -1.787 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.325 -4.612 -3.789 1.00 1.00 O ATOM 0 H ASP A 11 3.365 -3.458 -0.324 1.00 1.00 H new ATOM 0 HA ASP A 11 6.077 -2.789 -1.058 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.763 -4.216 -2.142 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.408 -3.120 -3.348 1.00 1.00 H new ATOM 150 N HIS A 12 3.642 -0.682 -1.597 1.00 1.00 N ATOM 151 CA HIS A 12 3.328 0.678 -2.036 1.00 1.00 C ATOM 152 C HIS A 12 2.910 1.570 -0.859 1.00 1.00 C ATOM 153 O HIS A 12 1.749 1.964 -0.740 1.00 1.00 O ATOM 154 CB HIS A 12 2.202 0.634 -3.076 1.00 1.00 C ATOM 155 CG HIS A 12 2.466 -0.463 -4.068 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.966 -0.210 -5.334 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.308 -1.820 -3.991 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.087 -1.392 -5.965 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.701 -2.408 -5.189 1.00 1.00 N ATOM 0 H HIS A 12 2.880 -1.158 -1.113 1.00 1.00 H new ATOM 0 HA HIS A 12 4.228 1.106 -2.478 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.245 0.467 -2.582 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.132 1.592 -3.590 1.00 1.00 H new ATOM 0 HD2 HIS A 12 1.934 -2.354 -3.130 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.452 -1.505 -6.975 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.696 -3.401 -5.424 1.00 1.00 H new ATOM 167 N PRO A 13 3.834 1.911 0.001 1.00 1.00 N ATOM 168 CA PRO A 13 3.549 2.791 1.177 1.00 1.00 C ATOM 169 C PRO A 13 3.264 4.236 0.754 1.00 1.00 C ATOM 170 O PRO A 13 2.516 4.955 1.418 1.00 1.00 O ATOM 171 CB PRO A 13 4.830 2.700 2.015 1.00 1.00 C ATOM 172 CG PRO A 13 5.910 2.319 1.055 1.00 1.00 C ATOM 173 CD PRO A 13 5.246 1.491 -0.046 1.00 1.00 C ATOM 0 HA PRO A 13 2.659 2.478 1.723 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.052 3.652 2.497 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.729 1.958 2.807 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.388 3.206 0.638 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.688 1.744 1.556 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.691 1.692 -1.021 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.352 0.422 0.139 1.00 1.00 H new ATOM 181 N GLU A 14 3.872 4.644 -0.353 1.00 1.00 N ATOM 182 CA GLU A 14 3.702 6.002 -0.877 1.00 1.00 C ATOM 183 C GLU A 14 2.244 6.305 -1.244 1.00 1.00 C ATOM 184 O GLU A 14 1.770 7.428 -1.056 1.00 1.00 O ATOM 185 CB GLU A 14 4.589 6.184 -2.114 1.00 1.00 C ATOM 186 CG GLU A 14 4.320 5.049 -3.114 1.00 1.00 C ATOM 187 CD GLU A 14 5.224 5.190 -4.325 1.00 1.00 C ATOM 188 OE1 GLU A 14 4.867 5.921 -5.225 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.267 4.567 -4.337 1.00 1.00 O ATOM 0 H GLU A 14 4.490 4.055 -0.910 1.00 1.00 H new ATOM 0 HA GLU A 14 3.994 6.699 -0.091 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.387 7.148 -2.580 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.640 6.185 -1.823 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.490 4.085 -2.635 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.276 5.070 -3.426 1.00 1.00 H new ATOM 196 N ILE A 15 1.539 5.311 -1.779 1.00 1.00 N ATOM 197 CA ILE A 15 0.142 5.508 -2.175 1.00 1.00 C ATOM 198 C ILE A 15 -0.770 5.568 -0.950 1.00 1.00 C ATOM 199 O ILE A 15 -1.707 6.367 -0.904 1.00 1.00 O ATOM 200 CB ILE A 15 -0.313 4.382 -3.115 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.671 3.133 -2.299 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.814 4.047 -4.096 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.824 1.924 -3.225 1.00 1.00 C ATOM 0 H ILE A 15 1.903 4.373 -1.948 1.00 1.00 H new ATOM 0 HA ILE A 15 0.073 6.459 -2.703 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.192 4.712 -3.669 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.105 2.938 -1.559 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.598 3.301 -1.751 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.490 3.248 -4.763 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.060 4.932 -4.683 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.695 3.723 -3.542 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.078 1.044 -2.635 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.617 2.117 -3.948 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.114 1.749 -3.753 1.00 1.00 H new ATOM 215 N CYS A 16 -0.493 4.724 0.039 1.00 1.00 N ATOM 216 CA CYS A 16 -1.303 4.705 1.260 1.00 1.00 C ATOM 217 C CYS A 16 -0.780 5.714 2.278 1.00 1.00 C ATOM 218 O CYS A 16 -1.548 6.262 3.060 1.00 1.00 O ATOM 219 CB CYS A 16 -1.298 3.309 1.881 1.00 1.00 C ATOM 220 SG CYS A 16 -2.978 2.637 1.836 1.00 1.00 S ATOM 0 H CYS A 16 0.274 4.052 0.024 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.323 4.977 0.987 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.617 2.657 1.335 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.939 3.356 2.909 1.00 1.00 H new