USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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= 0.0379 USER MOD Single : A 9 ASN : amide:sc= -3.45! C(o=-3.5!,f=-3.2!) USER MOD Single : A 10 TYR OH : rot 178:sc= 1.08 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.42 F(o=-1.4,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.907 0.454 1.691 1.00 1.00 N ATOM 22 CA CYS A 3 -5.104 1.055 3.013 1.00 1.00 C ATOM 23 C CYS A 3 -5.416 -0.024 4.041 1.00 1.00 C ATOM 24 O CYS A 3 -5.009 0.063 5.200 1.00 1.00 O ATOM 25 CB CYS A 3 -6.258 2.055 2.966 1.00 1.00 C ATOM 26 SG CYS A 3 -5.642 3.700 3.410 1.00 1.00 S ATOM 0 HA CYS A 3 -4.187 1.570 3.299 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.697 2.075 1.968 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.046 1.751 3.655 1.00 1.00 H new ATOM 31 N SER A 4 -6.155 -1.034 3.601 1.00 1.00 N ATOM 32 CA SER A 4 -6.547 -2.141 4.472 1.00 1.00 C ATOM 33 C SER A 4 -5.679 -3.378 4.235 1.00 1.00 C ATOM 34 O SER A 4 -5.655 -4.289 5.064 1.00 1.00 O ATOM 35 CB SER A 4 -8.014 -2.495 4.217 1.00 1.00 C ATOM 36 OG SER A 4 -8.282 -2.408 2.819 1.00 1.00 O ATOM 0 H SER A 4 -6.497 -1.112 2.643 1.00 1.00 H new ATOM 0 HA SER A 4 -6.409 -1.822 5.505 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.226 -3.502 4.578 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.665 -1.816 4.767 1.00 1.00 H new ATOM 0 HG SER A 4 -9.220 -2.636 2.651 1.00 1.00 H new ATOM 42 N ASP A 5 -4.974 -3.419 3.106 1.00 1.00 N ATOM 43 CA ASP A 5 -4.125 -4.570 2.793 1.00 1.00 C ATOM 44 C ASP A 5 -2.639 -4.263 3.050 1.00 1.00 C ATOM 45 O ASP A 5 -2.029 -3.440 2.364 1.00 1.00 O ATOM 46 CB ASP A 5 -4.334 -4.984 1.332 1.00 1.00 C ATOM 47 CG ASP A 5 -3.604 -6.287 1.060 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.392 -6.264 1.014 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.270 -7.293 0.905 1.00 1.00 O ATOM 0 H ASP A 5 -4.972 -2.681 2.401 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.411 -5.391 3.450 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.398 -5.102 1.126 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.965 -4.204 0.666 1.00 1.00 H new ATOM 54 N PRO A 6 -2.051 -4.922 4.019 1.00 1.00 N ATOM 55 CA PRO A 6 -0.613 -4.735 4.373 1.00 1.00 C ATOM 56 C PRO A 6 0.325 -5.532 3.459 1.00 1.00 C ATOM 57 O PRO A 6 1.549 -5.462 3.596 1.00 1.00 O ATOM 58 CB PRO A 6 -0.546 -5.241 5.813 1.00 1.00 C ATOM 59 CG PRO A 6 -1.610 -6.287 5.908 1.00 1.00 C ATOM 60 CD PRO A 6 -2.696 -5.918 4.891 1.00 1.00 C ATOM 0 HA PRO A 6 -0.287 -3.701 4.257 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.436 -5.656 6.040 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.723 -4.433 6.523 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.200 -7.274 5.693 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -2.023 -6.326 6.916 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.024 -6.790 4.325 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.578 -5.506 5.382 1.00 1.00 H new ATOM 68 N ARG A 7 -0.259 -6.294 2.539 1.00 1.00 N ATOM 69 CA ARG A 7 0.522 -7.108 1.607 1.00 1.00 C ATOM 70 C ARG A 7 0.764 -6.354 0.300 1.00 1.00 C ATOM 71 O ARG A 7 1.879 -6.347 -0.232 1.00 1.00 O ATOM 72 CB ARG A 7 -0.225 -8.411 1.310 1.00 1.00 C ATOM 73 CG ARG A 7 -0.786 -9.000 2.610 1.00 1.00 C ATOM 74 CD ARG A 7 -0.920 -10.516 2.463 1.00 1.00 C ATOM 75 NE ARG A 7 0.386 -11.100 2.150 1.00 1.00 N ATOM 76 CZ ARG A 7 0.518 -12.367 1.819 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.503 -13.143 1.803 1.00 1.00 N ATOM 78 NH2 ARG A 7 1.680 -12.826 1.525 1.00 1.00 N ATOM 0 H ARG A 7 -1.269 -6.366 2.417 1.00 1.00 H new ATOM 0 HA ARG A 7 1.485 -7.330 2.067 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.036 -8.223 0.606 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.448 -9.126 0.837 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.127 -8.761 3.445 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.757 -8.558 2.834 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.310 -10.947 3.385 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.633 -10.753 1.674 1.00 1.00 H new ATOM 0 HE ARG A 7 1.216 -10.509 2.190 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.424 -12.779 2.048 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.394 -14.124 1.546 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.493 -12.210 1.549 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.791 -13.807 1.267 1.00 1.00 H new ATOM 103 N ASN A 9 0.979 -3.319 -0.109 1.00 1.00 N ATOM 104 CA ASN A 9 1.920 -2.230 0.171 1.00 1.00 C ATOM 105 C ASN A 9 3.225 -2.399 -0.618 1.00 1.00 C ATOM 106 O ASN A 9 3.901 -3.427 -0.512 1.00 1.00 O ATOM 107 CB ASN A 9 2.213 -2.205 1.682 1.00 1.00 C ATOM 108 CG ASN A 9 3.531 -1.493 1.973 1.00 1.00 C ATOM 109 OD1 ASN A 9 3.539 -0.423 2.575 1.00 1.00 O ATOM 110 ND2 ASN A 9 4.647 -2.031 1.596 1.00 1.00 N ATOM 0 HA ASN A 9 1.470 -1.287 -0.140 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.400 -1.701 2.205 1.00 1.00 H new ATOM 0 HB3 ASN A 9 2.254 -3.225 2.065 1.00 1.00 H new ATOM 0 HD21 ASN A 9 5.532 -1.566 1.799 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.641 -2.920 1.096 1.00 1.00 H new ATOM 117 N TYR A 10 3.572 -1.380 -1.406 1.00 1.00 N ATOM 118 CA TYR A 10 4.789 -1.411 -2.203 1.00 1.00 C ATOM 119 C TYR A 10 5.968 -0.875 -1.387 1.00 1.00 C ATOM 120 O TYR A 10 5.852 -0.653 -0.185 1.00 1.00 O ATOM 121 CB TYR A 10 4.615 -0.577 -3.487 1.00 1.00 C ATOM 122 CG TYR A 10 3.225 0.015 -3.572 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.100 -0.815 -3.531 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.066 1.396 -3.691 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.815 -0.261 -3.604 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.779 1.951 -3.762 1.00 1.00 C ATOM 127 CZ TYR A 10 0.656 1.123 -3.718 1.00 1.00 C ATOM 128 OH TYR A 10 -0.606 1.678 -3.774 1.00 1.00 O ATOM 0 H TYR A 10 3.024 -0.525 -1.506 1.00 1.00 H new ATOM 0 HA TYR A 10 4.992 -2.445 -2.483 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.355 0.223 -3.507 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.800 -1.204 -4.359 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.222 -1.884 -3.443 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.934 2.038 -3.728 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.053 -0.903 -3.572 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.657 3.020 -3.851 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.532 2.654 -3.819 1.00 1.00 H new ATOM 138 N ASP A 11 7.098 -0.665 -2.045 1.00 1.00 N ATOM 139 CA ASP A 11 8.282 -0.158 -1.356 1.00 1.00 C ATOM 140 C ASP A 11 8.164 1.342 -1.065 1.00 1.00 C ATOM 141 O ASP A 11 9.016 1.927 -0.396 1.00 1.00 O ATOM 142 CB ASP A 11 9.523 -0.436 -2.209 1.00 1.00 C ATOM 143 CG ASP A 11 10.480 -1.339 -1.455 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.900 -0.961 -0.381 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.784 -2.400 -1.963 1.00 1.00 O ATOM 0 H ASP A 11 7.223 -0.834 -3.043 1.00 1.00 H new ATOM 0 HA ASP A 11 8.370 -0.672 -0.399 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.231 -0.906 -3.148 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.018 0.502 -2.462 1.00 1.00 H new ATOM 150 N HIS A 12 7.101 1.952 -1.565 1.00 1.00 N ATOM 151 CA HIS A 12 6.875 3.382 -1.353 1.00 1.00 C ATOM 152 C HIS A 12 5.430 3.761 -1.689 1.00 1.00 C ATOM 153 O HIS A 12 5.172 4.492 -2.647 1.00 1.00 O ATOM 154 CB HIS A 12 7.854 4.198 -2.214 1.00 1.00 C ATOM 155 CG HIS A 12 7.839 3.709 -3.637 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.039 2.812 -4.291 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 8.751 4.157 -4.576 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 7.446 2.697 -5.619 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 8.485 3.530 -5.736 1.00 1.00 N flip ATOM 0 H HIS A 12 6.382 1.486 -2.118 1.00 1.00 H new ATOM 0 HA HIS A 12 7.049 3.609 -0.301 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.582 5.253 -2.183 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.861 4.116 -1.806 1.00 1.00 H new ATOM 0 HD2 HIS A 12 9.535 4.880 -4.408 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.016 2.071 -6.387 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.011 3.673 -6.598 1.00 1.00 H new ATOM 167 N PRO A 13 4.484 3.267 -0.930 1.00 1.00 N ATOM 168 CA PRO A 13 3.038 3.553 -1.170 1.00 1.00 C ATOM 169 C PRO A 13 2.698 5.038 -1.093 1.00 1.00 C ATOM 170 O PRO A 13 3.450 5.835 -0.532 1.00 1.00 O ATOM 171 CB PRO A 13 2.303 2.774 -0.076 1.00 1.00 C ATOM 172 CG PRO A 13 3.294 1.794 0.470 1.00 1.00 C ATOM 173 CD PRO A 13 4.681 2.390 0.235 1.00 1.00 C ATOM 0 HA PRO A 13 2.749 3.256 -2.178 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.945 3.444 0.706 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.430 2.262 -0.481 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.122 1.622 1.533 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.198 0.829 -0.028 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.031 2.948 1.103 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.422 1.616 0.034 1.00 1.00 H new ATOM 181 N GLU A 14 1.555 5.393 -1.658 1.00 1.00 N ATOM 182 CA GLU A 14 1.097 6.778 -1.665 1.00 1.00 C ATOM 183 C GLU A 14 0.514 7.184 -0.308 1.00 1.00 C ATOM 184 O GLU A 14 -0.169 8.204 -0.190 1.00 1.00 O ATOM 185 CB GLU A 14 0.043 6.932 -2.761 1.00 1.00 C ATOM 186 CG GLU A 14 -1.230 6.173 -2.369 1.00 1.00 C ATOM 187 CD GLU A 14 -1.300 4.838 -3.094 1.00 1.00 C ATOM 188 OE1 GLU A 14 -0.485 3.980 -2.806 1.00 1.00 O ATOM 189 OE2 GLU A 14 -2.178 4.684 -3.921 1.00 1.00 O ATOM 0 H GLU A 14 0.923 4.739 -2.120 1.00 1.00 H new ATOM 0 HA GLU A 14 1.946 7.433 -1.860 1.00 1.00 H new ATOM 0 HB2 GLU A 14 -0.184 7.987 -2.914 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.429 6.549 -3.706 1.00 1.00 H new ATOM 0 HG2 GLU A 14 -1.245 6.009 -1.291 1.00 1.00 H new ATOM 0 HG3 GLU A 14 -2.107 6.772 -2.613 1.00 1.00 H new ATOM 196 N ILE A 15 0.793 6.380 0.714 1.00 1.00 N ATOM 197 CA ILE A 15 0.298 6.648 2.063 1.00 1.00 C ATOM 198 C ILE A 15 -1.220 6.881 2.050 1.00 1.00 C ATOM 199 O ILE A 15 -1.779 7.530 2.932 1.00 1.00 O ATOM 200 CB ILE A 15 1.026 7.864 2.634 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.535 7.600 2.655 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.544 8.135 4.055 1.00 1.00 C ATOM 203 CD1 ILE A 15 2.839 6.364 3.508 1.00 1.00 C ATOM 0 H ILE A 15 1.360 5.536 0.635 1.00 1.00 H new ATOM 0 HA ILE A 15 0.494 5.782 2.695 1.00 1.00 H new ATOM 0 HB ILE A 15 0.815 8.730 2.007 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.900 7.450 1.639 1.00 1.00 H new ATOM 0 HG13 ILE A 15 3.059 8.467 3.057 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.066 9.003 4.457 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.528 8.330 4.045 1.00 1.00 H new ATOM 0 HG23 ILE A 15 0.749 7.266 4.681 1.00 1.00 H new ATOM 0 HD11 ILE A 15 3.914 6.184 3.517 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.490 6.530 4.527 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.329 5.497 3.087 1.00 1.00 H new ATOM 215 N CYS A 16 -1.875 6.326 1.038 1.00 1.00 N ATOM 216 CA CYS A 16 -3.329 6.450 0.887 1.00 1.00 C ATOM 217 C CYS A 16 -3.750 7.899 0.647 1.00 1.00 C ATOM 218 O CYS A 16 -3.563 8.760 1.503 1.00 1.00 O ATOM 219 CB CYS A 16 -4.037 5.914 2.124 1.00 1.00 C ATOM 220 SG CYS A 16 -5.117 4.539 1.651 1.00 1.00 S ATOM 0 H CYS A 16 -1.424 5.782 0.303 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.617 5.862 0.016 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.305 5.580 2.859 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.622 6.705 2.593 1.00 1.00 H new