USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 hydrogens (28 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 NoAdj-H: A 6 DTR HN2 : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 PHE C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -173:sc= 1.39 (180deg=1.19) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.152! USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= -18.3! (180deg=-22!) USER MOD Single : A 11 SER OG : rot -170:sc= -0.484 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -5.373 -7.579 1.716 1.00 0.00 N ATOM 2 CA TYR A 1 -4.272 -8.017 0.876 1.00 0.00 C ATOM 3 C TYR A 1 -3.168 -6.961 0.825 1.00 0.00 C ATOM 4 O TYR A 1 -3.151 -6.035 1.634 1.00 0.00 O ATOM 5 CB TYR A 1 -4.858 -8.194 -0.526 1.00 0.00 C ATOM 6 CG TYR A 1 -6.253 -7.586 -0.701 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.414 -6.215 -0.682 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.346 -8.408 -0.876 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.726 -5.644 -0.846 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.658 -7.836 -1.040 1.00 0.00 C ATOM 11 CZ TYR A 1 -8.782 -6.483 -1.018 1.00 0.00 C ATOM 12 OH TYR A 1 -10.021 -5.941 -1.172 1.00 0.00 O ATOM 0 H1 TYR A 1 -6.053 -8.357 1.830 1.00 0.00 H new ATOM 0 H2 TYR A 1 -5.008 -7.298 2.648 1.00 0.00 H new ATOM 0 H3 TYR A 1 -5.847 -6.767 1.271 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.833 -8.936 1.265 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.182 -7.740 -1.251 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -4.905 -9.258 -0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.557 -5.572 -0.544 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.219 -9.480 -0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.868 -4.573 -0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.523 -8.468 -1.177 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.680 -6.658 -1.286 1.00 0.00 H new ATOM 24 N CYS A 2 -2.272 -7.135 -0.135 1.00 0.00 N ATOM 25 CA CYS A 2 -1.165 -6.208 -0.304 1.00 0.00 C ATOM 26 C CYS A 2 -1.741 -4.817 -0.584 1.00 0.00 C ATOM 27 O CYS A 2 -2.629 -4.668 -1.422 1.00 0.00 O ATOM 28 CB CYS A 2 -0.206 -6.662 -1.407 1.00 0.00 C ATOM 29 SG CYS A 2 1.443 -7.197 -0.821 1.00 0.00 S ATOM 0 H CYS A 2 -2.290 -7.904 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.572 -6.178 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.667 -7.486 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.076 -5.844 -2.115 1.00 0.00 H new ATOM 34 N LYS A 3 -1.210 -3.837 0.132 1.00 0.00 N ATOM 35 CA LYS A 3 -1.661 -2.465 -0.030 1.00 0.00 C ATOM 36 C LYS A 3 -0.519 -1.513 0.331 1.00 0.00 C ATOM 37 O LYS A 3 -0.112 -1.436 1.489 1.00 0.00 O ATOM 38 CB LYS A 3 -2.941 -2.223 0.772 1.00 0.00 C ATOM 39 CG LYS A 3 -2.767 -2.656 2.229 1.00 0.00 C ATOM 40 CD LYS A 3 -3.969 -2.229 3.075 1.00 0.00 C ATOM 41 CE LYS A 3 -3.815 -0.785 3.557 1.00 0.00 C ATOM 42 NZ LYS A 3 -4.963 0.034 3.112 1.00 0.00 N ATOM 0 H LYS A 3 -0.473 -3.965 0.825 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.923 -2.270 -1.070 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.205 -1.166 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.766 -2.774 0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.649 -3.738 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.856 -2.217 2.636 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.883 -2.325 2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.069 -2.894 3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.745 -0.764 4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.888 -0.363 3.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.843 1.011 3.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.012 0.028 2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.843 -0.360 3.502 1.00 0.00 H new ATOM 55 N GLU A 4 -0.033 -0.810 -0.682 1.00 0.00 N ATOM 56 CA GLU A 4 1.053 0.133 -0.486 1.00 0.00 C ATOM 57 C GLU A 4 0.501 1.552 -0.324 1.00 0.00 C ATOM 58 O GLU A 4 1.162 2.524 -0.686 1.00 0.00 O ATOM 59 CB GLU A 4 2.072 0.055 -1.656 1.00 0.00 C ATOM 60 CG GLU A 4 2.513 -1.370 -2.130 1.00 0.00 C ATOM 61 CD GLU A 4 3.939 -1.554 -2.654 1.00 0.00 C ATOM 62 OE1 GLU A 4 4.382 -2.636 -3.015 1.00 0.00 O ATOM 0 H GLU A 4 -0.373 -0.876 -1.642 1.00 0.00 H new ATOM 0 HA GLU A 4 1.582 -0.132 0.429 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.644 0.578 -2.511 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.966 0.604 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.376 -2.055 -1.294 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.827 -1.685 -2.916 1.00 0.00 H new ATOM 69 N PHE A 5 -0.705 1.625 0.219 1.00 0.00 N ATOM 70 CA PHE A 5 -1.352 2.907 0.434 1.00 0.00 C ATOM 71 C PHE A 5 -1.013 3.888 -0.692 1.00 0.00 C ATOM 72 O PHE A 5 -0.800 3.480 -1.832 1.00 0.00 O ATOM 73 CB PHE A 5 -0.822 3.462 1.755 1.00 0.00 C ATOM 74 CG PHE A 5 -0.835 2.452 2.905 1.00 0.00 C ATOM 75 CD1 PHE A 5 -0.008 1.372 2.871 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.672 2.635 3.960 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.020 0.435 3.937 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.684 1.698 5.028 1.00 0.00 C ATOM 79 CZ PHE A 5 -0.858 0.618 4.994 1.00 0.00 C ATOM 0 H PHE A 5 -1.251 0.816 0.517 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.434 2.778 0.454 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.199 3.814 1.606 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.420 4.328 2.039 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.658 1.228 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.328 3.493 3.987 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.636 -0.423 3.910 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.349 1.843 5.867 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.867 -0.094 5.806 1.00 0.00 H new HETATM 89 N DTR A 6 -0.972 5.162 -0.331 1.00 0.00 N HETATM 90 CA DTR A 6 -0.661 6.203 -1.295 1.00 0.00 C HETATM 91 CB DTR A 6 -1.660 6.040 -2.443 1.00 0.00 C HETATM 92 CG DTR A 6 -2.564 7.254 -2.660 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.123 8.043 -1.733 1.00 0.00 C HETATM 94 NE1 DTR A 6 -3.879 9.044 -2.308 1.00 0.00 N HETATM 95 CE2 DTR A 6 -3.797 8.885 -3.687 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -4.387 9.645 -4.705 1.00 0.00 C HETATM 97 CH2 DTR A 6 -4.121 9.239 -6.018 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -3.307 8.134 -6.245 1.00 0.00 C HETATM 99 CE3 DTR A 6 -2.712 7.365 -5.240 1.00 0.00 C HETATM 100 CD2 DTR A 6 -2.993 7.792 -3.930 1.00 0.00 C HETATM 101 C DTR A 6 0.792 6.023 -1.734 1.00 0.00 C HETATM 102 O DTR A 6 1.673 6.766 -1.305 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -3.120 7.847 -7.280 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -5.019 10.506 -4.487 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -4.549 9.786 -6.858 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -2.080 6.503 -5.455 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -4.401 9.767 -1.813 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -2.996 7.911 -0.658 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -1.111 5.840 -3.363 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -2.283 5.167 -2.248 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.751 7.213 -0.894 1.00 0.00 H new HETATM 113 N IAM A 7 1.000 5.029 -2.587 1.00 0.00 N HETATM 114 CA IAM A 7 2.332 4.741 -3.090 1.00 0.00 C HETATM 115 CB IAM A 7 2.582 5.687 -4.264 1.00 0.00 C HETATM 116 CG IAM A 7 2.126 5.135 -5.617 1.00 0.00 C HETATM 117 CD1 IAM A 7 2.822 4.127 -6.209 1.00 0.00 C HETATM 118 CE1 IAM A 7 2.400 3.613 -7.463 1.00 0.00 C HETATM 119 CZ IAM A 7 1.300 4.131 -8.073 1.00 0.00 C HETATM 120 CE2 IAM A 7 0.604 5.137 -7.482 1.00 0.00 C HETATM 121 CD2 IAM A 7 1.027 5.651 -6.227 1.00 0.00 C HETATM 122 CT IAM A 7 0.841 3.572 -9.434 1.00 0.00 C HETATM 123 NH IAM A 7 0.702 2.104 -9.339 1.00 0.00 N HETATM 124 CI IAM A 7 -0.405 1.515 -8.553 1.00 0.00 C HETATM 125 CK1 IAM A 7 -1.619 2.460 -8.587 1.00 0.00 C HETATM 126 CK2 IAM A 7 0.051 1.313 -7.097 1.00 0.00 C HETATM 127 C IAM A 7 3.391 4.992 -2.014 1.00 0.00 C HETATM 128 O IAM A 7 4.427 5.596 -2.286 1.00 0.00 O HETATM 0 HK23 IAM A 7 0.910 0.642 -7.074 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.331 2.275 -6.667 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -0.764 0.879 -6.517 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -1.342 3.423 -8.159 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -1.942 2.601 -9.619 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -2.434 2.026 -8.008 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -0.110 4.021 -9.722 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.563 3.831 -10.208 1.00 0.00 H new HETATM 0 HI IAM A 7 -0.684 0.553 -8.982 1.00 0.00 H new HETATM 0 HH IAM A 7 1.369 1.497 -9.815 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -0.279 5.550 -7.971 1.00 0.00 H new HETATM 0 HE1 IAM A 7 2.957 2.804 -7.937 1.00 0.00 H new HETATM 0 HD2 IAM A 7 0.470 6.459 -5.753 1.00 0.00 H new HETATM 0 HD1 IAM A 7 3.704 3.714 -5.720 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.066 6.628 -4.075 1.00 0.00 H new HETATM 0 HB IAM A 7 3.647 5.912 -4.315 1.00 0.00 H new HETATM 0 HA IAM A 7 2.397 3.695 -3.390 1.00 0.00 H new ATOM 147 N THR A 8 3.092 4.516 -0.813 1.00 0.00 N ATOM 148 CA THR A 8 4.006 4.681 0.304 1.00 0.00 C ATOM 149 C THR A 8 4.242 3.340 1.002 1.00 0.00 C ATOM 150 O THR A 8 4.444 2.321 0.344 1.00 0.00 O ATOM 151 CB THR A 8 3.431 5.755 1.231 1.00 0.00 C ATOM 152 OG1 THR A 8 4.397 5.870 2.271 1.00 0.00 O ATOM 153 CG2 THR A 8 2.162 5.289 1.949 1.00 0.00 C ATOM 0 H THR A 8 2.231 4.017 -0.590 1.00 0.00 H new ATOM 0 HA THR A 8 4.987 5.014 -0.034 1.00 0.00 H new ATOM 0 HB THR A 8 3.213 6.654 0.654 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.104 6.547 2.916 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.795 6.087 2.594 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.399 5.037 1.213 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.388 4.410 2.553 1.00 0.00 H new ATOM 161 N PHE A 9 4.211 3.385 2.327 1.00 0.00 N ATOM 162 CA PHE A 9 4.421 2.187 3.120 1.00 0.00 C ATOM 163 C PHE A 9 3.622 1.009 2.558 1.00 0.00 C ATOM 164 O PHE A 9 2.808 1.183 1.652 1.00 0.00 O ATOM 165 CB PHE A 9 3.925 2.494 4.535 1.00 0.00 C ATOM 166 CG PHE A 9 3.913 1.282 5.468 1.00 0.00 C ATOM 167 CD1 PHE A 9 5.084 0.699 5.840 1.00 0.00 C ATOM 168 CD2 PHE A 9 2.731 0.787 5.925 1.00 0.00 C ATOM 169 CE1 PHE A 9 5.073 -0.426 6.706 1.00 0.00 C ATOM 170 CE2 PHE A 9 2.720 -0.337 6.792 1.00 0.00 C ATOM 171 CZ PHE A 9 3.891 -0.920 7.164 1.00 0.00 C ATOM 0 H PHE A 9 4.044 4.232 2.870 1.00 0.00 H new ATOM 0 HA PHE A 9 5.476 1.914 3.108 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.557 3.268 4.970 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.916 2.903 4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.022 1.092 5.477 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.801 1.249 5.628 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.003 -0.890 7.001 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.782 -0.729 7.156 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.883 -1.775 7.823 1.00 0.00 H new ATOM 181 N LYS A 10 3.883 -0.163 3.116 1.00 0.00 N ATOM 182 CA LYS A 10 3.199 -1.368 2.681 1.00 0.00 C ATOM 183 C LYS A 10 2.636 -2.099 3.902 1.00 0.00 C ATOM 184 O LYS A 10 3.224 -2.056 4.982 1.00 0.00 O ATOM 185 CB LYS A 10 4.127 -2.230 1.822 1.00 0.00 C ATOM 186 CG LYS A 10 4.151 -1.735 0.375 1.00 0.00 C ATOM 187 CD LYS A 10 5.492 -1.075 0.042 1.00 0.00 C ATOM 188 CE LYS A 10 5.960 -1.460 -1.362 1.00 0.00 C ATOM 189 NZ LYS A 10 5.355 -0.564 -2.372 1.00 0.00 N ATOM 0 H LYS A 10 4.559 -0.304 3.866 1.00 0.00 H new ATOM 0 HA LYS A 10 2.353 -1.116 2.042 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.136 -2.207 2.235 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.794 -3.268 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.975 -2.571 -0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.342 -1.022 0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.395 0.008 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.241 -1.376 0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.047 -1.401 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.686 -2.494 -1.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.083 -1.118 -3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.511 -0.107 -1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.045 0.164 -2.648 1.00 0.00 H new ATOM 201 N SER A 11 1.504 -2.755 3.690 1.00 0.00 N ATOM 202 CA SER A 11 0.855 -3.493 4.759 1.00 0.00 C ATOM 203 C SER A 11 0.268 -4.795 4.214 1.00 0.00 C ATOM 204 O SER A 11 -0.942 -5.011 4.276 1.00 0.00 O ATOM 205 CB SER A 11 -0.230 -2.619 5.439 1.00 0.00 C ATOM 206 OG SER A 11 0.184 -2.107 6.711 1.00 0.00 O ATOM 0 H SER A 11 1.020 -2.790 2.793 1.00 0.00 H new ATOM 0 HA SER A 11 1.594 -3.749 5.518 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.483 -1.786 4.783 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.137 -3.210 5.568 1.00 0.00 H new ATOM 0 HG SER A 11 -0.583 -1.699 7.165 1.00 0.00 H new ATOM 212 N CYS A 12 1.152 -5.633 3.692 1.00 0.00 N ATOM 213 CA CYS A 12 0.736 -6.909 3.136 1.00 0.00 C ATOM 214 C CYS A 12 0.367 -7.840 4.293 1.00 0.00 C ATOM 215 O CYS A 12 0.497 -7.421 5.537 1.00 0.00 O ATOM 216 CB CYS A 12 1.818 -7.515 2.239 1.00 0.00 C ATOM 217 SG CYS A 12 1.189 -8.390 0.761 1.00 0.00 S ATOM 0 H CYS A 12 2.155 -5.453 3.643 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.134 -6.763 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.489 -6.719 1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.412 -8.211 2.831 1.00 0.00 H new TER 222 CYS A 12