USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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+ 180:sc= 1.23 (180deg=1.23) 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 -141:sc= 2.04 USER MOD Single : A 10 LYS NZ :NH3+ 140:sc= -26.3! (180deg=-28.9!) USER MOD Single : A 11 SER OG : rot 91:sc= 0.248 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.800 -8.367 2.112 1.00 0.00 N ATOM 2 CA TYR A 1 -3.909 -8.396 0.964 1.00 0.00 C ATOM 3 C TYR A 1 -2.695 -7.494 1.192 1.00 0.00 C ATOM 4 O TYR A 1 -2.481 -7.001 2.298 1.00 0.00 O ATOM 5 CB TYR A 1 -4.720 -7.851 -0.212 1.00 0.00 C ATOM 6 CG TYR A 1 -6.083 -7.274 0.183 1.00 0.00 C ATOM 7 CD1 TYR A 1 -6.150 -6.119 0.935 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.240 -7.908 -0.214 1.00 0.00 C ATOM 9 CE1 TYR A 1 -7.431 -5.576 1.307 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.522 -7.365 0.157 1.00 0.00 C ATOM 11 CZ TYR A 1 -8.553 -6.226 0.898 1.00 0.00 C ATOM 12 OH TYR A 1 -9.762 -5.711 1.250 1.00 0.00 O ATOM 0 H1 TYR A 1 -5.616 -8.986 1.934 1.00 0.00 H new ATOM 0 H2 TYR A 1 -4.290 -8.700 2.955 1.00 0.00 H new ATOM 0 H3 TYR A 1 -5.132 -7.394 2.269 1.00 0.00 H new ATOM 0 HA TYR A 1 -3.543 -9.407 0.786 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -4.140 -7.075 -0.711 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -4.872 -8.651 -0.936 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.242 -5.622 1.244 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.186 -8.812 -0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -7.499 -4.674 1.897 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.437 -7.852 -0.147 1.00 0.00 H new ATOM 0 HH TYR A 1 -10.476 -6.277 0.889 1.00 0.00 H new ATOM 24 N CYS A 2 -1.932 -7.304 0.126 1.00 0.00 N ATOM 25 CA CYS A 2 -0.744 -6.469 0.196 1.00 0.00 C ATOM 26 C CYS A 2 -1.133 -5.046 -0.210 1.00 0.00 C ATOM 27 O CYS A 2 -1.429 -4.787 -1.375 1.00 0.00 O ATOM 28 CB CYS A 2 0.387 -7.021 -0.676 1.00 0.00 C ATOM 29 SG CYS A 2 0.753 -8.796 -0.423 1.00 0.00 S ATOM 0 H CYS A 2 -2.113 -7.713 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.360 -6.463 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.130 -6.863 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.292 -6.446 -0.480 1.00 0.00 H new ATOM 34 N LYS A 3 -1.120 -4.160 0.776 1.00 0.00 N ATOM 35 CA LYS A 3 -1.469 -2.771 0.539 1.00 0.00 C ATOM 36 C LYS A 3 -0.196 -1.919 0.563 1.00 0.00 C ATOM 37 O LYS A 3 0.590 -2.000 1.504 1.00 0.00 O ATOM 38 CB LYS A 3 -2.537 -2.309 1.531 1.00 0.00 C ATOM 39 CG LYS A 3 -3.796 -3.171 1.424 1.00 0.00 C ATOM 40 CD LYS A 3 -5.048 -2.301 1.296 1.00 0.00 C ATOM 41 CE LYS A 3 -5.932 -2.780 0.141 1.00 0.00 C ATOM 42 NZ LYS A 3 -7.113 -1.901 -0.004 1.00 0.00 N ATOM 0 H LYS A 3 -0.873 -4.379 1.741 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.914 -2.653 -0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.142 -2.360 2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.789 -1.266 1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.717 -3.830 0.559 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.880 -3.808 2.304 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.613 -2.331 2.228 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.759 -1.263 1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.359 -2.785 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.254 -3.805 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.703 -2.239 -0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.668 -1.917 0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.800 -0.928 -0.198 1.00 0.00 H new ATOM 55 N GLU A 4 -0.036 -1.123 -0.484 1.00 0.00 N ATOM 56 CA GLU A 4 1.127 -0.258 -0.594 1.00 0.00 C ATOM 57 C GLU A 4 0.736 1.195 -0.315 1.00 0.00 C ATOM 58 O GLU A 4 1.515 2.112 -0.572 1.00 0.00 O ATOM 59 CB GLU A 4 1.794 -0.404 -1.991 1.00 0.00 C ATOM 60 CG GLU A 4 1.632 -1.777 -2.722 1.00 0.00 C ATOM 61 CD GLU A 4 1.929 -3.058 -1.937 1.00 0.00 C ATOM 62 OE1 GLU A 4 1.799 -4.177 -2.416 1.00 0.00 O ATOM 0 H GLU A 4 -0.691 -1.059 -1.263 1.00 0.00 H new ATOM 0 HA GLU A 4 1.859 -0.562 0.154 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.391 0.374 -2.640 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.860 -0.205 -1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.607 -1.841 -3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.281 -1.766 -3.598 1.00 0.00 H new ATOM 69 N PHE A 5 -0.470 1.360 0.208 1.00 0.00 N ATOM 70 CA PHE A 5 -0.974 2.685 0.523 1.00 0.00 C ATOM 71 C PHE A 5 -0.609 3.688 -0.572 1.00 0.00 C ATOM 72 O PHE A 5 -0.260 3.295 -1.686 1.00 0.00 O ATOM 73 CB PHE A 5 -0.311 3.114 1.834 1.00 0.00 C ATOM 74 CG PHE A 5 -0.568 2.161 3.003 1.00 0.00 C ATOM 75 CD1 PHE A 5 0.097 0.977 3.071 1.00 0.00 C ATOM 76 CD2 PHE A 5 -1.459 2.500 3.973 1.00 0.00 C ATOM 77 CE1 PHE A 5 -0.140 0.091 4.157 1.00 0.00 C ATOM 78 CE2 PHE A 5 -1.697 1.615 5.058 1.00 0.00 C ATOM 79 CZ PHE A 5 -1.031 0.430 5.127 1.00 0.00 C ATOM 0 H PHE A 5 -1.113 0.597 0.421 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.061 2.660 0.604 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.764 3.196 1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.670 4.107 2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.805 0.710 2.300 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.985 3.442 3.918 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.387 -0.850 4.212 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.406 1.882 5.828 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.210 -0.242 5.953 1.00 0.00 H new HETATM 89 N DTR A 6 -0.699 4.960 -0.220 1.00 0.00 N HETATM 90 CA DTR A 6 -0.380 6.022 -1.161 1.00 0.00 C HETATM 91 CB DTR A 6 -1.323 5.839 -2.352 1.00 0.00 C HETATM 92 CG DTR A 6 -2.415 6.905 -2.450 1.00 0.00 C HETATM 93 CD1 DTR A 6 -3.482 7.070 -1.655 1.00 0.00 C HETATM 94 NE1 DTR A 6 -4.252 8.143 -2.054 1.00 0.00 N HETATM 95 CE2 DTR A 6 -3.639 8.698 -3.172 1.00 0.00 C HETATM 96 CZ2 DTR A 6 -4.028 9.802 -3.943 1.00 0.00 C HETATM 97 CH2 DTR A 6 -3.201 10.130 -5.022 1.00 0.00 C HETATM 98 CZ3 DTR A 6 -2.064 9.370 -5.275 1.00 0.00 C HETATM 99 CE3 DTR A 6 -1.661 8.265 -4.514 1.00 0.00 C HETATM 100 CD2 DTR A 6 -2.507 7.955 -3.435 1.00 0.00 C HETATM 101 C DTR A 6 1.096 5.893 -1.539 1.00 0.00 C HETATM 102 O DTR A 6 1.945 6.592 -0.990 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -1.443 9.654 -6.125 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 -4.927 10.374 -3.714 1.00 0.00 H new HETATM 0 HH2 DTR A 6 -3.446 10.978 -5.662 1.00 0.00 H new HETATM 0 HE3 DTR A 6 -0.763 7.691 -4.741 1.00 0.00 H new HETATM 0 HE1 DTR A 6 -5.111 8.469 -1.611 1.00 0.00 H new HETATM 0 HD1 DTR A 6 -3.713 6.435 -0.800 1.00 0.00 H new HETATM 0 HB3 DTR A 6 -0.737 5.848 -3.271 1.00 0.00 H new HETATM 0 HB2 DTR A 6 -1.793 4.858 -2.283 1.00 0.00 H new HETATM 0 HA DTR A 6 -0.519 7.024 -0.755 1.00 0.00 H new HETATM 113 N IAM A 7 1.356 4.991 -2.475 1.00 0.00 N HETATM 114 CA IAM A 7 2.717 4.761 -2.933 1.00 0.00 C HETATM 115 CB IAM A 7 2.994 5.780 -4.039 1.00 0.00 C HETATM 116 CG IAM A 7 2.577 5.314 -5.435 1.00 0.00 C HETATM 117 CD1 IAM A 7 1.754 6.088 -6.193 1.00 0.00 C HETATM 118 CE1 IAM A 7 1.367 5.656 -7.489 1.00 0.00 C HETATM 119 CZ IAM A 7 1.820 4.468 -7.972 1.00 0.00 C HETATM 120 CE2 IAM A 7 2.644 3.694 -7.216 1.00 0.00 C HETATM 121 CD2 IAM A 7 3.029 4.127 -5.918 1.00 0.00 C HETATM 122 CT IAM A 7 1.402 4.000 -9.379 1.00 0.00 C HETATM 123 NH IAM A 7 -0.071 4.042 -9.492 1.00 0.00 N HETATM 124 CI IAM A 7 -0.888 2.937 -8.943 1.00 0.00 C HETATM 125 CK1 IAM A 7 -2.343 3.411 -8.769 1.00 0.00 C HETATM 126 CK2 IAM A 7 -0.319 2.508 -7.578 1.00 0.00 C HETATM 127 C IAM A 7 3.720 4.969 -1.799 1.00 0.00 C HETATM 128 O IAM A 7 4.697 5.702 -1.955 1.00 0.00 O HETATM 0 HK23 IAM A 7 0.710 2.172 -7.702 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -0.344 3.354 -6.891 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -0.920 1.694 -7.173 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -2.370 4.258 -8.083 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -2.745 3.714 -9.736 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -2.945 2.597 -8.365 1.00 0.00 H new HETATM 0 HT2 IAM A 7 1.854 4.640 -10.137 1.00 0.00 H new HETATM 0 HT1 IAM A 7 1.763 2.988 -9.560 1.00 0.00 H new HETATM 0 HI IAM A 7 -0.863 2.090 -9.629 1.00 0.00 H new HETATM 0 HH IAM A 7 -0.525 4.833 -9.949 1.00 0.00 H new HETATM 0 HE2 IAM A 7 3.009 2.743 -7.605 1.00 0.00 H new HETATM 0 HE1 IAM A 7 0.707 6.276 -8.096 1.00 0.00 H new HETATM 0 HD2 IAM A 7 3.687 3.507 -5.310 1.00 0.00 H new HETATM 0 HD1 IAM A 7 1.392 7.040 -5.805 1.00 0.00 H new HETATM 0 HB1 IAM A 7 2.469 6.706 -3.805 1.00 0.00 H new HETATM 0 HB IAM A 7 4.059 6.011 -4.048 1.00 0.00 H new HETATM 0 HA IAM A 7 2.822 3.736 -3.289 1.00 0.00 H new ATOM 147 N THR A 8 3.447 4.313 -0.680 1.00 0.00 N ATOM 148 CA THR A 8 4.315 4.419 0.480 1.00 0.00 C ATOM 149 C THR A 8 4.554 3.037 1.093 1.00 0.00 C ATOM 150 O THR A 8 4.541 2.029 0.388 1.00 0.00 O ATOM 151 CB THR A 8 3.682 5.414 1.455 1.00 0.00 C ATOM 152 OG1 THR A 8 4.634 5.519 2.511 1.00 0.00 O ATOM 153 CG2 THR A 8 2.431 4.854 2.135 1.00 0.00 C ATOM 0 H THR A 8 2.637 3.706 -0.553 1.00 0.00 H new ATOM 0 HA THR A 8 5.301 4.794 0.204 1.00 0.00 H new ATOM 0 HB THR A 8 3.426 6.330 0.923 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.165 5.581 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.022 5.600 2.816 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.686 4.606 1.379 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.692 3.956 2.695 1.00 0.00 H new ATOM 161 N PHE A 9 4.769 3.034 2.401 1.00 0.00 N ATOM 162 CA PHE A 9 5.011 1.794 3.117 1.00 0.00 C ATOM 163 C PHE A 9 4.045 0.698 2.659 1.00 0.00 C ATOM 164 O PHE A 9 2.970 0.992 2.138 1.00 0.00 O ATOM 165 CB PHE A 9 4.773 2.080 4.601 1.00 0.00 C ATOM 166 CG PHE A 9 3.685 3.122 4.867 1.00 0.00 C ATOM 167 CD1 PHE A 9 2.379 2.747 4.910 1.00 0.00 C ATOM 168 CD2 PHE A 9 4.025 4.426 5.058 1.00 0.00 C ATOM 169 CE1 PHE A 9 1.369 3.714 5.155 1.00 0.00 C ATOM 170 CE2 PHE A 9 3.015 5.394 5.304 1.00 0.00 C ATOM 171 CZ PHE A 9 1.709 5.018 5.348 1.00 0.00 C ATOM 0 H PHE A 9 4.780 3.872 2.983 1.00 0.00 H new ATOM 0 HA PHE A 9 6.027 1.448 2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.501 1.150 5.101 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.706 2.422 5.049 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.110 1.712 4.758 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.062 4.725 5.023 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.332 3.415 5.188 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.284 6.429 5.456 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.941 5.754 5.536 1.00 0.00 H new ATOM 181 N LYS A 10 4.463 -0.541 2.871 1.00 0.00 N ATOM 182 CA LYS A 10 3.650 -1.681 2.486 1.00 0.00 C ATOM 183 C LYS A 10 3.133 -2.381 3.744 1.00 0.00 C ATOM 184 O LYS A 10 3.780 -2.339 4.791 1.00 0.00 O ATOM 185 CB LYS A 10 4.428 -2.602 1.544 1.00 0.00 C ATOM 186 CG LYS A 10 5.086 -1.805 0.416 1.00 0.00 C ATOM 187 CD LYS A 10 4.348 -2.018 -0.908 1.00 0.00 C ATOM 188 CE LYS A 10 4.555 -3.441 -1.427 1.00 0.00 C ATOM 189 NZ LYS A 10 3.436 -3.838 -2.309 1.00 0.00 N ATOM 0 H LYS A 10 5.355 -0.780 3.305 1.00 0.00 H new ATOM 0 HA LYS A 10 2.777 -1.353 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.191 -3.142 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.755 -3.348 1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.089 -0.745 0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.127 -2.110 0.310 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.284 -1.829 -0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.706 -1.302 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.496 -3.502 -1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.628 -4.133 -0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.806 -4.375 -3.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.768 -4.431 -1.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.946 -2.987 -2.652 1.00 0.00 H new ATOM 201 N SER A 11 1.977 -3.009 3.601 1.00 0.00 N ATOM 202 CA SER A 11 1.366 -3.719 4.714 1.00 0.00 C ATOM 203 C SER A 11 1.476 -5.229 4.495 1.00 0.00 C ATOM 204 O SER A 11 2.368 -5.876 5.043 1.00 0.00 O ATOM 205 CB SER A 11 -0.107 -3.276 4.896 1.00 0.00 C ATOM 206 OG SER A 11 -0.330 -2.570 6.122 1.00 0.00 O ATOM 0 H SER A 11 1.445 -3.042 2.731 1.00 0.00 H new ATOM 0 HA SER A 11 1.899 -3.472 5.632 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.396 -2.640 4.059 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.752 -4.155 4.866 1.00 0.00 H new ATOM 0 HG SER A 11 -0.201 -1.610 5.975 1.00 0.00 H new ATOM 212 N CYS A 12 0.557 -5.748 3.693 1.00 0.00 N ATOM 213 CA CYS A 12 0.541 -7.169 3.396 1.00 0.00 C ATOM 214 C CYS A 12 0.789 -7.935 4.696 1.00 0.00 C ATOM 215 O CYS A 12 1.611 -8.967 4.701 1.00 0.00 O ATOM 216 CB CYS A 12 1.560 -7.533 2.314 1.00 0.00 C ATOM 217 SG CYS A 12 1.244 -9.123 1.464 1.00 0.00 S ATOM 0 H CYS A 12 -0.181 -5.209 3.240 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.433 -7.447 2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.578 -6.737 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.551 -7.570 2.766 1.00 0.00 H new TER 222 CYS A 12