USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 115 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 3 LYS NZ :NH3+ -128:sc= -0.0171 (180deg=-0.231) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -34:sc= 0.0742 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 6.208 -2.568 -1.123 1.00 51.52 N ATOM 40 CA LYS A 3 6.374 -3.527 -2.209 1.00 14.23 C ATOM 41 C LYS A 3 6.565 -2.812 -3.542 1.00 41.33 C ATOM 42 O LYS A 3 7.259 -3.309 -4.430 1.00 15.41 O ATOM 43 CB LYS A 3 5.160 -4.456 -2.286 1.00 11.34 C ATOM 44 CG LYS A 3 3.918 -3.788 -2.851 1.00 30.33 C ATOM 45 CD LYS A 3 2.649 -4.374 -2.253 1.00 45.31 C ATOM 46 CE LYS A 3 2.504 -5.850 -2.590 1.00 5.12 C ATOM 47 NZ LYS A 3 2.900 -6.721 -1.448 1.00 53.43 N ATOM 0 HA LYS A 3 7.266 -4.120 -2.004 1.00 14.23 H new ATOM 0 HB2 LYS A 3 5.411 -5.318 -2.904 1.00 11.34 H new ATOM 0 HB3 LYS A 3 4.937 -4.833 -1.288 1.00 11.34 H new ATOM 0 HG2 LYS A 3 3.956 -2.717 -2.649 1.00 30.33 H new ATOM 0 HG3 LYS A 3 3.900 -3.908 -3.934 1.00 30.33 H new ATOM 0 HD2 LYS A 3 2.663 -4.247 -1.171 1.00 45.31 H new ATOM 0 HD3 LYS A 3 1.783 -3.828 -2.627 1.00 45.31 H new ATOM 0 HE2 LYS A 3 1.470 -6.060 -2.866 1.00 5.12 H new ATOM 0 HE3 LYS A 3 3.120 -6.087 -3.458 1.00 5.12 H new ATOM 0 HZ1 LYS A 3 3.593 -7.425 -1.773 1.00 53.43 H new ATOM 0 HZ2 LYS A 3 3.324 -6.139 -0.698 1.00 53.43 H new ATOM 0 HZ3 LYS A 3 2.060 -7.208 -1.075 1.00 53.43 H new ATOM 61 N ASP A 4 5.948 -1.643 -3.676 1.00 34.04 N ATOM 62 CA ASP A 4 6.052 -0.858 -4.900 1.00 64.22 C ATOM 63 C ASP A 4 7.445 -0.251 -5.039 1.00 12.42 C ATOM 64 O ASP A 4 7.862 0.130 -6.134 1.00 33.13 O ATOM 65 CB ASP A 4 4.996 0.248 -4.914 1.00 61.24 C ATOM 66 CG ASP A 4 3.933 0.020 -5.971 1.00 63.23 C ATOM 67 OD1 ASP A 4 3.207 -0.991 -5.873 1.00 13.20 O ATOM 68 OD2 ASP A 4 3.829 0.852 -6.897 1.00 72.53 O ATOM 0 H ASP A 4 5.370 -1.218 -2.951 1.00 34.04 H new ATOM 0 HA ASP A 4 5.879 -1.524 -5.745 1.00 64.22 H new ATOM 0 HB2 ASP A 4 4.523 0.307 -3.934 1.00 61.24 H new ATOM 0 HB3 ASP A 4 5.481 1.208 -5.092 1.00 61.24 H new ATOM 73 N LEU A 5 8.159 -0.161 -3.923 1.00 24.45 N ATOM 74 CA LEU A 5 9.505 0.401 -3.919 1.00 4.23 C ATOM 75 C LEU A 5 10.444 -0.427 -4.790 1.00 43.10 C ATOM 76 O LEU A 5 11.504 0.046 -5.201 1.00 61.31 O ATOM 77 CB LEU A 5 10.046 0.471 -2.489 1.00 62.15 C ATOM 78 CG LEU A 5 11.027 1.607 -2.197 1.00 54.44 C ATOM 79 CD1 LEU A 5 10.277 2.875 -1.819 1.00 13.12 C ATOM 80 CD2 LEU A 5 11.993 1.207 -1.092 1.00 42.14 C ATOM 0 H LEU A 5 7.828 -0.470 -3.009 1.00 24.45 H new ATOM 0 HA LEU A 5 9.452 1.409 -4.331 1.00 4.23 H new ATOM 0 HB2 LEU A 5 9.201 0.563 -1.806 1.00 62.15 H new ATOM 0 HB3 LEU A 5 10.538 -0.475 -2.261 1.00 62.15 H new ATOM 0 HG LEU A 5 11.603 1.805 -3.101 1.00 54.44 H new ATOM 0 HD11 LEU A 5 10.991 3.673 -1.615 1.00 13.12 H new ATOM 0 HD12 LEU A 5 9.627 3.172 -2.642 1.00 13.12 H new ATOM 0 HD13 LEU A 5 9.675 2.690 -0.929 1.00 13.12 H new ATOM 0 HD21 LEU A 5 12.684 2.028 -0.898 1.00 42.14 H new ATOM 0 HD22 LEU A 5 11.434 0.981 -0.184 1.00 42.14 H new ATOM 0 HD23 LEU A 5 12.555 0.326 -1.401 1.00 42.14 H new ATOM 92 N ARG A 6 10.047 -1.664 -5.069 1.00 53.15 N ATOM 93 CA ARG A 6 10.852 -2.558 -5.893 1.00 42.50 C ATOM 94 C ARG A 6 10.766 -2.165 -7.365 1.00 63.21 C ATOM 95 O ARG A 6 11.591 -2.583 -8.179 1.00 75.20 O ATOM 96 CB ARG A 6 10.392 -4.005 -5.712 1.00 62.34 C ATOM 97 CG ARG A 6 11.205 -5.007 -6.516 1.00 74.33 C ATOM 98 CD ARG A 6 10.715 -6.429 -6.292 1.00 74.32 C ATOM 99 NE ARG A 6 11.201 -7.344 -7.322 1.00 33.34 N ATOM 100 CZ ARG A 6 11.047 -8.663 -7.265 1.00 3.51 C ATOM 101 NH1 ARG A 6 10.424 -9.217 -6.234 1.00 60.14 N ATOM 102 NH2 ARG A 6 11.517 -9.429 -8.241 1.00 4.12 N ATOM 0 H ARG A 6 9.172 -2.070 -4.736 1.00 53.15 H new ATOM 0 HA ARG A 6 11.890 -2.472 -5.572 1.00 42.50 H new ATOM 0 HB2 ARG A 6 10.450 -4.267 -4.655 1.00 62.34 H new ATOM 0 HB3 ARG A 6 9.344 -4.083 -6.002 1.00 62.34 H new ATOM 0 HG2 ARG A 6 11.141 -4.762 -7.576 1.00 74.33 H new ATOM 0 HG3 ARG A 6 12.256 -4.934 -6.235 1.00 74.33 H new ATOM 0 HD2 ARG A 6 11.046 -6.776 -5.313 1.00 74.32 H new ATOM 0 HD3 ARG A 6 9.625 -6.440 -6.283 1.00 74.32 H new ATOM 0 HE ARG A 6 11.685 -6.949 -8.129 1.00 33.34 H new ATOM 0 HH11 ARG A 6 10.062 -8.631 -5.482 1.00 60.14 H new ATOM 0 HH12 ARG A 6 10.307 -10.229 -6.193 1.00 60.14 H new ATOM 0 HH21 ARG A 6 11.997 -9.006 -9.035 1.00 4.12 H new ATOM 0 HH22 ARG A 6 11.399 -10.441 -8.197 1.00 4.12 H new ATOM 116 N HIS A 7 9.763 -1.360 -7.700 1.00 61.02 N ATOM 117 CA HIS A 7 9.569 -0.911 -9.074 1.00 64.14 C ATOM 118 C HIS A 7 10.594 0.157 -9.447 1.00 33.34 C ATOM 119 O HIS A 7 10.803 0.446 -10.624 1.00 54.32 O ATOM 120 CB HIS A 7 8.154 -0.363 -9.260 1.00 20.15 C ATOM 121 CG HIS A 7 7.587 -0.618 -10.622 1.00 53.30 C ATOM 122 ND1 HIS A 7 6.636 -1.585 -10.873 1.00 2.31 N ATOM 123 CD2 HIS A 7 7.840 -0.023 -11.812 1.00 33.54 C ATOM 124 CE1 HIS A 7 6.330 -1.575 -12.158 1.00 23.40 C ATOM 125 NE2 HIS A 7 7.047 -0.637 -12.750 1.00 14.30 N ATOM 0 H HIS A 7 9.072 -1.005 -7.039 1.00 61.02 H new ATOM 0 HA HIS A 7 9.707 -1.769 -9.732 1.00 64.14 H new ATOM 0 HB2 HIS A 7 7.499 -0.811 -8.513 1.00 20.15 H new ATOM 0 HB3 HIS A 7 8.162 0.711 -9.074 1.00 20.15 H new ATOM 0 HD2 HIS A 7 8.536 0.784 -11.990 1.00 33.54 H new ATOM 0 HE1 HIS A 7 5.615 -2.224 -12.642 1.00 23.40 H new ATOM 0 HE2 HIS A 7 7.017 -0.406 -13.743 1.00 14.30 H new ATOM 133 N ALA A 8 11.229 0.739 -8.435 1.00 32.24 N ATOM 134 CA ALA A 8 12.232 1.773 -8.656 1.00 14.22 C ATOM 135 C ALA A 8 13.528 1.175 -9.192 1.00 1.33 C ATOM 136 O ALA A 8 14.357 1.880 -9.768 1.00 11.10 O ATOM 137 CB ALA A 8 12.494 2.538 -7.367 1.00 41.10 C ATOM 0 H ALA A 8 11.066 0.512 -7.454 1.00 32.24 H new ATOM 0 HA ALA A 8 11.846 2.465 -9.404 1.00 14.22 H new ATOM 0 HB1 ALA A 8 13.245 3.307 -7.547 1.00 41.10 H new ATOM 0 HB2 ALA A 8 11.570 3.006 -7.027 1.00 41.10 H new ATOM 0 HB3 ALA A 8 12.855 1.850 -6.603 1.00 41.10 H new ATOM 143 N PHE A 9 13.698 -0.128 -8.997 1.00 74.45 N ATOM 144 CA PHE A 9 14.895 -0.821 -9.460 1.00 13.10 C ATOM 145 C PHE A 9 15.084 -0.636 -10.963 1.00 14.02 C ATOM 146 O PHE A 9 16.210 -0.578 -11.455 1.00 65.01 O ATOM 147 CB PHE A 9 14.809 -2.311 -9.125 1.00 30.31 C ATOM 148 CG PHE A 9 16.022 -2.836 -8.412 1.00 22.23 C ATOM 149 CD1 PHE A 9 17.212 -3.034 -9.094 1.00 74.41 C ATOM 150 CD2 PHE A 9 15.973 -3.132 -7.059 1.00 10.11 C ATOM 151 CE1 PHE A 9 18.330 -3.517 -8.441 1.00 0.12 C ATOM 152 CE2 PHE A 9 17.088 -3.614 -6.400 1.00 62.23 C ATOM 153 CZ PHE A 9 18.268 -3.808 -7.092 1.00 72.12 C ATOM 0 H PHE A 9 13.022 -0.726 -8.521 1.00 74.45 H new ATOM 0 HA PHE A 9 15.755 -0.390 -8.948 1.00 13.10 H new ATOM 0 HB2 PHE A 9 13.929 -2.486 -8.506 1.00 30.31 H new ATOM 0 HB3 PHE A 9 14.667 -2.875 -10.047 1.00 30.31 H new ATOM 0 HD1 PHE A 9 17.266 -2.808 -10.149 1.00 74.41 H new ATOM 0 HD2 PHE A 9 15.053 -2.984 -6.513 1.00 10.11 H new ATOM 0 HE1 PHE A 9 19.251 -3.667 -8.985 1.00 0.12 H new ATOM 0 HE2 PHE A 9 17.037 -3.839 -5.345 1.00 62.23 H new ATOM 0 HZ PHE A 9 19.140 -4.186 -6.579 1.00 72.12 H new ATOM 163 N ARG A 10 13.972 -0.545 -11.686 1.00 3.31 N ATOM 164 CA ARG A 10 14.014 -0.368 -13.133 1.00 24.35 C ATOM 165 C ARG A 10 14.058 1.112 -13.499 1.00 12.33 C ATOM 166 O ARG A 10 14.638 1.494 -14.515 1.00 5.03 O ATOM 167 CB ARG A 10 12.799 -1.030 -13.784 1.00 32.30 C ATOM 168 CG ARG A 10 12.839 -1.016 -15.303 1.00 54.43 C ATOM 169 CD ARG A 10 11.616 -1.697 -15.899 1.00 44.42 C ATOM 170 NE ARG A 10 10.710 -0.741 -16.530 1.00 44.42 N ATOM 171 CZ ARG A 10 10.913 -0.222 -17.736 1.00 3.50 C ATOM 172 NH1 ARG A 10 11.985 -0.565 -18.437 1.00 53.24 N ATOM 173 NH2 ARG A 10 10.043 0.643 -18.243 1.00 30.44 N ATOM 0 H ARG A 10 13.032 -0.591 -11.294 1.00 3.31 H new ATOM 0 HA ARG A 10 14.921 -0.843 -13.506 1.00 24.35 H new ATOM 0 HB2 ARG A 10 12.731 -2.062 -13.440 1.00 32.30 H new ATOM 0 HB3 ARG A 10 11.895 -0.522 -13.448 1.00 32.30 H new ATOM 0 HG2 ARG A 10 12.892 0.013 -15.657 1.00 54.43 H new ATOM 0 HG3 ARG A 10 13.742 -1.519 -15.649 1.00 54.43 H new ATOM 0 HD2 ARG A 10 11.935 -2.435 -16.635 1.00 44.42 H new ATOM 0 HD3 ARG A 10 11.084 -2.238 -15.116 1.00 44.42 H new ATOM 0 HE ARG A 10 9.876 -0.456 -16.017 1.00 44.42 H new ATOM 0 HH11 ARG A 10 12.656 -1.229 -18.051 1.00 53.24 H new ATOM 0 HH12 ARG A 10 12.138 -0.165 -19.363 1.00 53.24 H new ATOM 0 HH21 ARG A 10 9.218 0.910 -17.707 1.00 30.44 H new ATOM 0 HH22 ARG A 10 10.200 1.041 -19.169 1.00 30.44 H new ATOM 187 N SER A 11 13.439 1.941 -12.664 1.00 41.41 N ATOM 188 CA SER A 11 13.403 3.380 -12.902 1.00 23.30 C ATOM 189 C SER A 11 14.754 4.016 -12.587 1.00 15.21 C ATOM 190 O SER A 11 15.051 5.122 -13.037 1.00 54.32 O ATOM 191 CB SER A 11 12.309 4.031 -12.054 1.00 2.11 C ATOM 192 OG SER A 11 12.742 4.215 -10.717 1.00 33.40 O ATOM 0 H SER A 11 12.956 1.641 -11.817 1.00 41.41 H new ATOM 0 HA SER A 11 13.181 3.544 -13.956 1.00 23.30 H new ATOM 0 HB2 SER A 11 12.034 4.993 -12.486 1.00 2.11 H new ATOM 0 HB3 SER A 11 11.415 3.408 -12.068 1.00 2.11 H new ATOM 0 HG SER A 11 13.331 3.476 -10.459 1.00 33.40 H new ATOM 198 N MET A 12 15.567 3.309 -11.810 1.00 63.31 N ATOM 199 CA MET A 12 16.887 3.803 -11.435 1.00 51.41 C ATOM 200 C MET A 12 17.860 3.696 -12.605 1.00 3.14 C ATOM 201 O MET A 12 18.969 4.230 -12.554 1.00 34.23 O ATOM 202 CB MET A 12 17.426 3.023 -10.235 1.00 34.23 C ATOM 203 CG MET A 12 18.565 3.725 -9.514 1.00 51.55 C ATOM 204 SD MET A 12 20.070 2.734 -9.463 1.00 3.40 S ATOM 205 CE MET A 12 20.045 2.168 -7.764 1.00 74.20 C ATOM 0 H MET A 12 15.335 2.392 -11.428 1.00 63.31 H new ATOM 0 HA MET A 12 16.790 4.854 -11.161 1.00 51.41 H new ATOM 0 HB2 MET A 12 16.613 2.850 -9.530 1.00 34.23 H new ATOM 0 HB3 MET A 12 17.769 2.045 -10.572 1.00 34.23 H new ATOM 0 HG2 MET A 12 18.775 4.672 -10.011 1.00 51.55 H new ATOM 0 HG3 MET A 12 18.255 3.961 -8.496 1.00 51.55 H new ATOM 0 HE1 MET A 12 20.916 1.540 -7.577 1.00 74.20 H new ATOM 0 HE2 MET A 12 20.066 3.027 -7.094 1.00 74.20 H new ATOM 0 HE3 MET A 12 19.137 1.591 -7.586 1.00 74.20 H new ATOM 215 N PHE A 13 17.439 3.003 -13.657 1.00 64.42 N ATOM 216 CA PHE A 13 18.275 2.824 -14.839 1.00 51.30 C ATOM 217 C PHE A 13 18.045 3.951 -15.842 1.00 62.34 C ATOM 218 O PHE A 13 17.049 4.672 -15.787 1.00 1.21 O ATOM 219 CB PHE A 13 17.984 1.474 -15.496 1.00 61.52 C ATOM 220 CG PHE A 13 18.984 0.409 -15.146 1.00 31.22 C ATOM 221 CD1 PHE A 13 19.243 0.092 -13.822 1.00 44.31 C ATOM 222 CD2 PHE A 13 19.665 -0.275 -16.140 1.00 75.12 C ATOM 223 CE1 PHE A 13 20.163 -0.887 -13.496 1.00 75.31 C ATOM 224 CE2 PHE A 13 20.584 -1.256 -15.820 1.00 43.23 C ATOM 225 CZ PHE A 13 20.835 -1.561 -14.497 1.00 34.43 C ATOM 0 H PHE A 13 16.524 2.556 -13.716 1.00 64.42 H new ATOM 0 HA PHE A 13 19.318 2.849 -14.523 1.00 51.30 H new ATOM 0 HB2 PHE A 13 16.990 1.140 -15.197 1.00 61.52 H new ATOM 0 HB3 PHE A 13 17.965 1.602 -16.578 1.00 61.52 H new ATOM 0 HD1 PHE A 13 18.720 0.616 -13.036 1.00 44.31 H new ATOM 0 HD2 PHE A 13 19.475 -0.039 -17.177 1.00 75.12 H new ATOM 0 HE1 PHE A 13 20.356 -1.124 -12.460 1.00 75.31 H new ATOM 0 HE2 PHE A 13 21.106 -1.784 -16.604 1.00 43.23 H new ATOM 0 HZ PHE A 13 21.555 -2.325 -14.245 1.00 34.43 H new ATOM 235 N PRO A 14 18.989 4.107 -16.783 1.00 20.54 N ATOM 236 CA PRO A 14 18.913 5.143 -17.817 1.00 31.23 C ATOM 237 C PRO A 14 17.877 4.818 -18.887 1.00 54.42 C ATOM 238 O PRO A 14 17.524 5.671 -19.702 1.00 13.44 O ATOM 239 CB PRO A 14 20.320 5.147 -18.419 1.00 3.23 C ATOM 240 CG PRO A 14 20.842 3.773 -18.173 1.00 13.40 C ATOM 241 CD PRO A 14 20.203 3.283 -16.909 1.00 30.41 C ATOM 0 HA PRO A 14 18.607 6.106 -17.408 1.00 31.23 H new ATOM 0 HB2 PRO A 14 20.294 5.376 -19.484 1.00 3.23 H new ATOM 0 HB3 PRO A 14 20.950 5.900 -17.947 1.00 3.23 H new ATOM 0 HG2 PRO A 14 20.602 3.114 -19.007 1.00 13.40 H new ATOM 0 HG3 PRO A 14 21.928 3.784 -18.077 1.00 13.40 H new ATOM 0 HD2 PRO A 14 19.961 2.222 -16.969 1.00 30.41 H new ATOM 0 HD3 PRO A 14 20.864 3.411 -16.052 1.00 30.41 H new ATOM 249 N SER A 15 17.392 3.581 -18.880 1.00 22.32 N ATOM 250 CA SER A 15 16.398 3.143 -19.853 1.00 23.12 C ATOM 251 C SER A 15 15.040 3.776 -19.565 1.00 24.15 C ATOM 252 O SER A 15 14.264 4.050 -20.480 1.00 1.23 O ATOM 253 CB SER A 15 16.276 1.618 -19.838 1.00 23.00 C ATOM 254 OG SER A 15 16.238 1.097 -21.155 1.00 65.41 O ATOM 0 H SER A 15 17.671 2.864 -18.211 1.00 22.32 H new ATOM 0 HA SER A 15 16.727 3.464 -20.841 1.00 23.12 H new ATOM 0 HB2 SER A 15 17.119 1.188 -19.297 1.00 23.00 H new ATOM 0 HB3 SER A 15 15.372 1.327 -19.302 1.00 23.00 H new ATOM 0 HG SER A 15 16.162 0.121 -21.118 1.00 65.41 H new ATOM 260 N SER A 16 14.761 4.005 -18.285 1.00 71.04 N ATOM 261 CA SER A 16 13.496 4.602 -17.874 1.00 54.04 C ATOM 262 C SER A 16 13.597 6.124 -17.846 1.00 52.12 C ATOM 263 O SER A 16 12.624 6.826 -18.120 1.00 42.13 O ATOM 264 CB SER A 16 13.086 4.081 -16.496 1.00 14.24 C ATOM 265 OG SER A 16 12.066 4.885 -15.929 1.00 55.42 O ATOM 0 H SER A 16 15.394 3.786 -17.516 1.00 71.04 H new ATOM 0 HA SER A 16 12.736 4.319 -18.602 1.00 54.04 H new ATOM 0 HB2 SER A 16 12.737 3.052 -16.582 1.00 14.24 H new ATOM 0 HB3 SER A 16 13.953 4.069 -15.836 1.00 14.24 H new ATOM 0 HG SER A 16 11.602 4.379 -15.229 1.00 55.42 H new