USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 98 hydrogens (43 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 H : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 HHK H2 : A 10 HHK N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -135:sc= 1.35 (180deg=0.315) 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 178:sc= -6.36! USER MOD Single : A 11 SER OG : rot -13:sc= 0.898! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.506 -7.522 -0.535 1.00 0.00 N ATOM 2 CA TYR A 1 6.665 -6.565 0.162 1.00 0.00 C ATOM 3 C TYR A 1 5.195 -6.983 0.104 1.00 0.00 C ATOM 4 O TYR A 1 4.873 -8.072 -0.368 1.00 0.00 O ATOM 5 CB TYR A 1 6.836 -5.238 -0.578 1.00 0.00 C ATOM 6 CG TYR A 1 6.779 -5.362 -2.103 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.559 -5.434 -2.744 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.947 -5.402 -2.836 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.506 -5.553 -4.177 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.894 -5.521 -4.270 1.00 0.00 C ATOM 11 CZ TYR A 1 6.676 -5.589 -4.871 1.00 0.00 C ATOM 12 OH TYR A 1 6.626 -5.701 -6.224 1.00 0.00 O ATOM 0 H1 TYR A 1 8.345 -7.731 0.042 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.971 -8.399 -0.699 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.804 -7.122 -1.448 1.00 0.00 H new ATOM 0 HA TYR A 1 6.948 -6.497 1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.058 -4.549 -0.251 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.792 -4.797 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.645 -5.401 -2.170 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.902 -5.344 -2.334 1.00 0.00 H new ATOM 0 HE1 TYR A 1 4.558 -5.612 -4.691 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.801 -5.555 -4.855 1.00 0.00 H new ATOM 0 HH TYR A 1 7.537 -5.713 -6.585 1.00 0.00 H new ATOM 21 N CYS A 2 4.340 -6.094 0.590 1.00 0.00 N ATOM 22 CA CYS A 2 2.911 -6.357 0.600 1.00 0.00 C ATOM 23 C CYS A 2 2.254 -5.468 -0.458 1.00 0.00 C ATOM 24 O CYS A 2 2.236 -5.812 -1.639 1.00 0.00 O ATOM 25 CB CYS A 2 2.305 -6.136 1.986 1.00 0.00 C ATOM 26 SG CYS A 2 2.216 -7.636 3.033 1.00 0.00 S ATOM 0 H CYS A 2 4.610 -5.191 0.980 1.00 0.00 H new ATOM 0 HA CYS A 2 2.729 -7.404 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.892 -5.380 2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.299 -5.733 1.867 1.00 0.00 H new ATOM 30 N LYS A 3 1.727 -4.344 0.004 1.00 0.00 N ATOM 31 CA LYS A 3 1.069 -3.404 -0.887 1.00 0.00 C ATOM 32 C LYS A 3 0.361 -2.331 -0.058 1.00 0.00 C ATOM 33 O LYS A 3 -0.784 -1.978 -0.340 1.00 0.00 O ATOM 34 CB LYS A 3 0.144 -4.143 -1.857 1.00 0.00 C ATOM 35 CG LYS A 3 -0.645 -5.236 -1.136 1.00 0.00 C ATOM 36 CD LYS A 3 -1.868 -5.659 -1.951 1.00 0.00 C ATOM 37 CE LYS A 3 -1.470 -6.599 -3.089 1.00 0.00 C ATOM 38 NZ LYS A 3 -2.490 -7.658 -3.268 1.00 0.00 N ATOM 0 H LYS A 3 1.742 -4.063 0.984 1.00 0.00 H new ATOM 0 HA LYS A 3 1.803 -2.892 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.545 -3.436 -2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.732 -4.585 -2.661 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.002 -6.099 -0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.963 -4.875 -0.158 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.589 -6.154 -1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.360 -4.776 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.359 -6.033 -4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.502 -7.051 -2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.204 -8.288 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.577 -8.209 -2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.407 -7.222 -3.495 1.00 0.00 H new ATOM 47 N PHE A 4 1.070 -1.841 0.947 1.00 0.00 N ATOM 48 CA PHE A 4 0.524 -0.816 1.820 1.00 0.00 C ATOM 49 C PHE A 4 0.330 0.500 1.064 1.00 0.00 C ATOM 50 O PHE A 4 -0.800 0.900 0.787 1.00 0.00 O ATOM 51 CB PHE A 4 1.537 -0.599 2.945 1.00 0.00 C ATOM 52 CG PHE A 4 1.220 -1.376 4.224 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.105 -1.077 4.943 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.056 -2.363 4.645 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.189 -1.798 6.131 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.762 -3.084 5.833 1.00 0.00 C ATOM 57 CZ PHE A 4 0.647 -2.786 6.551 1.00 0.00 C ATOM 0 H PHE A 4 2.019 -2.135 1.177 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.447 -1.132 2.203 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.526 -0.890 2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.582 0.464 3.180 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.557 -0.291 4.611 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.943 -2.598 4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.076 -1.562 6.701 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.425 -3.869 6.166 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.425 -3.333 7.455 1.00 0.00 H new ATOM 66 N GLU A 5 1.449 1.136 0.751 1.00 0.00 N ATOM 67 CA GLU A 5 1.415 2.399 0.033 1.00 0.00 C ATOM 68 C GLU A 5 0.859 3.506 0.930 1.00 0.00 C ATOM 69 O GLU A 5 0.244 3.227 1.959 1.00 0.00 O ATOM 70 CB GLU A 5 0.601 2.276 -1.256 1.00 0.00 C ATOM 71 CG GLU A 5 1.518 2.192 -2.479 1.00 0.00 C ATOM 72 CD GLU A 5 1.562 0.768 -3.036 1.00 0.00 C ATOM 73 OE1 GLU A 5 2.587 0.084 -2.907 1.00 0.00 O ATOM 0 H GLU A 5 2.384 0.801 0.981 1.00 0.00 H new ATOM 0 HA GLU A 5 2.435 2.663 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.030 1.388 -1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.064 3.134 -1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.165 2.877 -3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.524 2.511 -2.206 1.00 0.00 H new HETATM 80 N DTR A 6 1.093 4.740 0.508 1.00 0.00 N HETATM 81 CA DTR A 6 0.621 5.890 1.261 1.00 0.00 C HETATM 82 CB DTR A 6 1.042 5.699 2.720 1.00 0.00 C HETATM 83 CG DTR A 6 2.473 5.188 2.892 1.00 0.00 C HETATM 84 CD1 DTR A 6 2.897 3.917 2.927 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.265 3.843 3.099 1.00 0.00 N HETATM 86 CE2 DTR A 6 4.743 5.147 3.179 1.00 0.00 C HETATM 87 CZ2 DTR A 6 6.056 5.602 3.351 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.233 6.990 3.393 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.131 7.829 3.268 1.00 0.00 C HETATM 90 CE3 DTR A 6 3.813 7.390 3.094 1.00 0.00 C HETATM 91 CD2 DTR A 6 3.660 5.994 3.055 1.00 0.00 C HETATM 92 C DTR A 6 -0.904 5.931 1.157 1.00 0.00 C HETATM 93 O DTR A 6 -1.603 5.433 2.039 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.306 8.904 3.308 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.895 4.913 3.447 1.00 0.00 H new HETATM 0 HN2 DTR A 6 0.911 4.677 -0.494 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.230 7.411 3.523 1.00 0.00 H new HETATM 0 HE3 DTR A 6 2.972 8.077 2.997 1.00 0.00 H new HETATM 0 HE1 DTR A 6 4.822 2.990 3.157 1.00 0.00 H new HETATM 0 HD1 DTR A 6 2.243 3.050 2.832 1.00 0.00 H new HETATM 0 HB3 DTR A 6 0.941 6.649 3.244 1.00 0.00 H new HETATM 0 HB2 DTR A 6 0.357 4.998 3.196 1.00 0.00 H new HETATM 0 HA DTR A 6 1.037 6.821 0.877 1.00 0.00 H new HETATM 104 N IAM A 7 -1.377 6.528 0.072 1.00 0.00 N HETATM 105 CA IAM A 7 -2.807 6.639 -0.158 1.00 0.00 C HETATM 106 CB IAM A 7 -2.997 6.957 -1.643 1.00 0.00 C HETATM 107 CG IAM A 7 -1.994 6.258 -2.562 1.00 0.00 C HETATM 108 CD1 IAM A 7 -2.256 5.006 -3.027 1.00 0.00 C HETATM 109 CE1 IAM A 7 -1.325 4.357 -3.882 1.00 0.00 C HETATM 110 CZ IAM A 7 -0.173 4.987 -4.234 1.00 0.00 C HETATM 111 CE2 IAM A 7 0.089 6.239 -3.770 1.00 0.00 C HETATM 112 CD2 IAM A 7 -0.843 6.888 -2.917 1.00 0.00 C HETATM 113 CT IAM A 7 0.835 4.285 -5.162 1.00 0.00 C HETATM 114 NH IAM A 7 2.197 4.434 -4.609 1.00 0.00 N HETATM 115 CI IAM A 7 3.364 3.945 -5.374 1.00 0.00 C HETATM 116 CK1 IAM A 7 3.022 2.590 -6.022 1.00 0.00 C HETATM 117 CK2 IAM A 7 4.579 3.777 -4.444 1.00 0.00 C HETATM 118 C IAM A 7 -3.519 5.323 0.165 1.00 0.00 C HETATM 119 O IAM A 7 -4.548 5.318 0.839 1.00 0.00 O HETATM 0 HK23 IAM A 7 4.827 4.737 -3.992 1.00 0.00 H new HETATM 0 HK22 IAM A 7 4.341 3.058 -3.660 1.00 0.00 H new HETATM 0 HK21 IAM A 7 5.431 3.416 -5.020 1.00 0.00 H new HETATM 0 HK13 IAM A 7 2.769 1.869 -5.245 1.00 0.00 H new HETATM 0 HK12 IAM A 7 2.173 2.712 -6.694 1.00 0.00 H new HETATM 0 HK11 IAM A 7 3.882 2.229 -6.586 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.583 3.229 -5.258 1.00 0.00 H new HETATM 0 HT1 IAM A 7 0.787 4.716 -6.162 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.724 6.660 -0.701 1.00 0.00 H new HETATM 0 HI IAM A 7 3.609 4.672 -6.148 1.00 0.00 H new HETATM 0 HH IAM A 7 2.332 4.874 -3.699 1.00 0.00 H new HETATM 0 HE2 IAM A 7 1.013 6.743 -4.053 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -1.534 3.355 -4.255 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -0.635 7.892 -2.547 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -3.180 4.501 -2.744 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.006 6.671 -1.939 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.916 8.034 -1.787 1.00 0.00 H new HETATM 0 HA IAM A 7 -3.228 7.415 0.482 1.00 0.00 H new ATOM 138 N THR A 8 -2.942 4.239 -0.333 1.00 0.00 N ATOM 139 CA THR A 8 -3.509 2.919 -0.107 1.00 0.00 C ATOM 140 C THR A 8 -2.944 2.310 1.178 1.00 0.00 C ATOM 141 O THR A 8 -2.125 2.930 1.856 1.00 0.00 O ATOM 142 CB THR A 8 -3.242 2.070 -1.350 1.00 0.00 C ATOM 143 OG1 THR A 8 -2.113 2.692 -1.958 1.00 0.00 O ATOM 144 CG2 THR A 8 -4.348 2.200 -2.398 1.00 0.00 C ATOM 0 H THR A 8 -2.089 4.247 -0.892 1.00 0.00 H new ATOM 0 HA THR A 8 -4.588 2.972 0.042 1.00 0.00 H new ATOM 0 HB THR A 8 -3.139 1.024 -1.060 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.850 2.185 -2.755 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.108 1.577 -3.259 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.296 1.876 -1.969 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.429 3.240 -2.714 1.00 0.00 H new ATOM 152 N PHE A 9 -3.404 1.105 1.475 1.00 0.00 N ATOM 153 CA PHE A 9 -2.956 0.404 2.667 1.00 0.00 C ATOM 154 C PHE A 9 -3.523 -1.016 2.715 1.00 0.00 C ATOM 155 O PHE A 9 -3.799 -1.542 3.792 1.00 0.00 O ATOM 156 CB PHE A 9 -3.480 1.191 3.871 1.00 0.00 C ATOM 157 CG PHE A 9 -2.433 1.429 4.963 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.225 1.966 4.641 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.712 1.103 6.253 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.255 2.187 5.652 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.741 1.325 7.265 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.532 1.862 6.943 1.00 0.00 C ATOM 0 H PHE A 9 -4.083 0.595 0.911 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.868 0.331 2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.856 2.154 3.527 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.325 0.655 4.303 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.005 2.224 3.616 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.671 0.676 6.508 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.704 2.613 5.396 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.962 1.068 8.290 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.207 2.030 7.713 1.00 0.00 H new HETATM 171 N HHK A 10 -3.677 -1.596 1.534 1.00 0.00 N HETATM 172 CA HHK A 10 -4.205 -2.946 1.427 1.00 0.00 C HETATM 173 CB HHK A 10 -5.042 -3.094 0.156 1.00 0.00 C HETATM 174 CG HHK A 10 -4.147 -3.250 -1.075 1.00 0.00 C HETATM 175 CD HHK A 10 -4.378 -2.107 -2.066 1.00 0.00 C HETATM 176 CE HHK A 10 -3.211 -1.991 -3.049 1.00 0.00 C HETATM 177 CZ HHK A 10 -2.272 -0.851 -2.613 1.00 0.00 C HETATM 178 CT HHK A 10 -0.868 -1.090 -3.195 1.00 0.00 C HETATM 179 NH HHK A 10 -0.353 0.170 -3.773 1.00 0.00 N HETATM 180 C HHK A 10 -3.055 -3.949 1.527 1.00 0.00 C HETATM 181 O HHK A 10 -2.972 -4.886 0.733 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -2.662 0.107 -2.958 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -2.223 -0.802 -1.525 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -0.907 -1.865 -3.961 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -0.195 -1.447 -2.415 1.00 0.00 H new HETATM 0 HH2 HHK A 10 0.571 0.193 -4.205 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -0.922 1.016 -3.740 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -3.101 -3.266 -0.769 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -4.352 -4.204 -1.560 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -2.662 -2.932 -3.088 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -3.588 -1.800 -4.054 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -5.305 -2.278 -2.614 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -4.496 -1.169 -1.524 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -5.697 -3.961 0.246 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -5.684 -2.221 0.035 1.00 0.00 H new HETATM 0 HA HHK A 10 -4.883 -3.156 2.254 1.00 0.00 H new HETATM 0 H HHK A 10 -3.888 -0.907 0.812 1.00 0.00 H new ATOM 197 N SER A 11 -2.195 -3.718 2.509 1.00 0.00 N ATOM 198 CA SER A 11 -1.051 -4.591 2.721 1.00 0.00 C ATOM 199 C SER A 11 -1.485 -6.055 2.625 1.00 0.00 C ATOM 200 O SER A 11 -2.272 -6.528 3.442 1.00 0.00 O ATOM 201 CB SER A 11 -0.398 -4.320 4.077 1.00 0.00 C ATOM 202 OG SER A 11 -0.972 -5.109 5.116 1.00 0.00 O ATOM 0 H SER A 11 -2.267 -2.941 3.166 1.00 0.00 H new ATOM 0 HA SER A 11 -0.314 -4.385 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.670 -4.528 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.503 -3.264 4.325 1.00 0.00 H new ATOM 0 HG SER A 11 -1.804 -5.517 4.796 1.00 0.00 H new ATOM 207 N CYS A 12 -0.952 -6.731 1.617 1.00 0.00 N ATOM 208 CA CYS A 12 -1.274 -8.131 1.401 1.00 0.00 C ATOM 209 C CYS A 12 -2.776 -8.318 1.622 1.00 0.00 C ATOM 210 O CYS A 12 -3.195 -9.239 2.321 1.00 0.00 O ATOM 211 CB CYS A 12 -0.446 -9.047 2.307 1.00 0.00 C ATOM 212 SG CYS A 12 1.346 -9.068 1.944 1.00 0.00 S ATOM 0 H CYS A 12 -0.299 -6.334 0.941 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.020 -8.412 0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.589 -8.737 3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.831 -10.063 2.223 1.00 0.00 H new TER 216 CYS A 12