USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 1 GLU N :NH3+ 133:sc= 0.0292 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -6.85! K(o=-6.8!,f=-1.9) USER MOD Single : A 6 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0744) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.883 -6.188 7.463 1.00 1.00 N ATOM 2 CA GLU A 1 -0.528 -5.856 7.988 1.00 1.00 C ATOM 3 C GLU A 1 -0.614 -4.595 8.841 1.00 1.00 C ATOM 4 O GLU A 1 -1.339 -3.658 8.506 1.00 1.00 O ATOM 5 CB GLU A 1 0.428 -5.625 6.815 1.00 1.00 C ATOM 6 CG GLU A 1 1.845 -5.404 7.346 1.00 1.00 C ATOM 7 CD GLU A 1 2.813 -5.216 6.185 1.00 1.00 C ATOM 8 OE1 GLU A 1 2.346 -5.028 5.074 1.00 1.00 O ATOM 9 OE2 GLU A 1 4.010 -5.262 6.423 1.00 1.00 O ATOM 0 H1 GLU A 1 -1.820 -6.398 6.446 1.00 1.00 H new ATOM 0 H2 GLU A 1 -2.256 -7.019 7.965 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.520 -5.379 7.611 1.00 1.00 H new ATOM 0 HA GLU A 1 -0.156 -6.680 8.598 1.00 1.00 H new ATOM 0 HB2 GLU A 1 0.410 -6.483 6.143 1.00 1.00 H new ATOM 0 HB3 GLU A 1 0.107 -4.760 6.235 1.00 1.00 H new ATOM 0 HG2 GLU A 1 1.867 -4.528 7.994 1.00 1.00 H new ATOM 0 HG3 GLU A 1 2.152 -6.256 7.952 1.00 1.00 H new ATOM 18 N LEU A 2 0.129 -4.573 9.943 1.00 1.00 N ATOM 19 CA LEU A 2 0.123 -3.413 10.825 1.00 1.00 C ATOM 20 C LEU A 2 0.754 -2.221 10.115 1.00 1.00 C ATOM 21 O LEU A 2 0.265 -1.095 10.215 1.00 1.00 O ATOM 22 CB LEU A 2 0.901 -3.718 12.108 1.00 1.00 C ATOM 23 CG LEU A 2 0.379 -5.015 12.738 1.00 1.00 C ATOM 24 CD1 LEU A 2 1.182 -5.319 14.006 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.109 -4.865 13.093 1.00 1.00 C ATOM 0 H LEU A 2 0.736 -5.336 10.244 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.909 -3.176 11.085 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.964 -3.813 11.885 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.796 -2.893 12.813 1.00 1.00 H new ATOM 0 HG LEU A 2 0.492 -5.833 12.026 1.00 1.00 H new ATOM 0 HD11 LEU A 2 0.814 -6.240 14.457 1.00 1.00 H new ATOM 0 HD12 LEU A 2 2.235 -5.435 13.751 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.069 -4.498 14.714 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.472 -5.791 13.540 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.233 -4.047 13.802 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -1.679 -4.651 12.189 1.00 1.00 H new ATOM 37 N TYR A 3 1.836 -2.481 9.386 1.00 1.00 N ATOM 38 CA TYR A 3 2.525 -1.429 8.643 1.00 1.00 C ATOM 39 C TYR A 3 1.919 -1.303 7.249 1.00 1.00 C ATOM 40 O TYR A 3 1.806 -2.289 6.523 1.00 1.00 O ATOM 41 CB TYR A 3 4.014 -1.762 8.528 1.00 1.00 C ATOM 42 CG TYR A 3 4.768 -0.549 8.035 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.055 0.500 8.917 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.183 -0.473 6.699 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.756 1.624 8.464 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.883 0.651 6.247 1.00 1.00 C ATOM 47 CZ TYR A 3 6.170 1.699 7.129 1.00 1.00 C ATOM 48 OH TYR A 3 6.863 2.808 6.684 1.00 1.00 O ATOM 0 H TYR A 3 2.254 -3.407 9.294 1.00 1.00 H new ATOM 0 HA TYR A 3 2.410 -0.484 9.174 1.00 1.00 H new ATOM 0 HB2 TYR A 3 4.403 -2.075 9.497 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.158 -2.596 7.842 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.735 0.442 9.947 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.963 -1.282 6.018 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.977 2.433 9.144 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.202 0.710 5.217 1.00 1.00 H new ATOM 0 HH TYR A 3 7.077 2.701 5.734 1.00 1.00 H new ATOM 58 N GLU A 4 1.519 -0.087 6.883 1.00 1.00 N ATOM 59 CA GLU A 4 0.912 0.146 5.572 1.00 1.00 C ATOM 60 C GLU A 4 1.982 0.493 4.539 1.00 1.00 C ATOM 61 O GLU A 4 2.626 1.538 4.635 1.00 1.00 O ATOM 62 CB GLU A 4 -0.090 1.301 5.671 1.00 1.00 C ATOM 63 CG GLU A 4 -1.223 0.921 6.629 1.00 1.00 C ATOM 64 CD GLU A 4 -2.038 -0.231 6.053 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.969 -0.438 4.853 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.719 -0.891 6.820 1.00 1.00 O ATOM 0 H GLU A 4 1.602 0.745 7.468 1.00 1.00 H new ATOM 0 HA GLU A 4 0.401 -0.764 5.257 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.412 2.201 6.025 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.495 1.529 4.685 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.810 0.635 7.596 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.868 1.783 6.800 1.00 1.00 H new ATOM 73 N ASN A 5 2.176 -0.385 3.547 1.00 1.00 N ATOM 74 CA ASN A 5 3.177 -0.145 2.502 1.00 1.00 C ATOM 75 C ASN A 5 2.499 0.403 1.231 1.00 1.00 C ATOM 76 O ASN A 5 1.307 0.699 1.255 1.00 1.00 O ATOM 77 CB ASN A 5 3.960 -1.442 2.249 1.00 1.00 C ATOM 78 CG ASN A 5 5.262 -1.155 1.497 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.926 -2.085 1.039 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.668 0.076 1.335 1.00 1.00 N ATOM 0 H ASN A 5 1.659 -1.259 3.447 1.00 1.00 H new ATOM 0 HA ASN A 5 3.890 0.614 2.824 1.00 1.00 H new ATOM 0 HB2 ASN A 5 4.183 -1.928 3.199 1.00 1.00 H new ATOM 0 HB3 ASN A 5 3.347 -2.135 1.672 1.00 1.00 H new ATOM 0 HD21 ASN A 5 6.534 0.265 0.830 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.119 0.848 1.714 1.00 1.00 H new ATOM 87 N LYS A 6 3.262 0.594 0.142 1.00 1.00 N ATOM 88 CA LYS A 6 2.707 1.175 -1.104 1.00 1.00 C ATOM 89 C LYS A 6 2.306 0.164 -2.221 1.00 1.00 C ATOM 90 O LYS A 6 1.914 0.606 -3.291 1.00 1.00 O ATOM 91 CB LYS A 6 3.732 2.160 -1.692 1.00 1.00 C ATOM 92 CG LYS A 6 3.812 3.436 -0.834 1.00 1.00 C ATOM 93 CD LYS A 6 4.477 3.132 0.519 1.00 1.00 C ATOM 94 CE LYS A 6 4.995 4.431 1.144 1.00 1.00 C ATOM 95 NZ LYS A 6 3.844 5.331 1.442 1.00 1.00 N ATOM 0 H LYS A 6 4.254 0.360 0.093 1.00 1.00 H new ATOM 0 HA LYS A 6 1.776 1.651 -0.797 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.713 1.686 -1.741 1.00 1.00 H new ATOM 0 HB3 LYS A 6 3.451 2.419 -2.713 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.381 4.202 -1.362 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.811 3.837 -0.673 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.761 2.656 1.188 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.300 2.430 0.381 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.546 4.213 2.059 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.689 4.924 0.463 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 4.171 6.134 2.016 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.440 5.684 0.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 3.118 4.803 1.967 1.00 1.00 H new ATOM 109 N PRO A 7 2.360 -1.139 -2.030 1.00 1.00 N ATOM 110 CA PRO A 7 1.966 -2.136 -3.059 1.00 1.00 C ATOM 111 C PRO A 7 0.545 -2.582 -2.797 1.00 1.00 C ATOM 112 O PRO A 7 -0.090 -3.264 -3.602 1.00 1.00 O ATOM 113 CB PRO A 7 2.934 -3.252 -2.792 1.00 1.00 C ATOM 114 CG PRO A 7 2.990 -3.291 -1.300 1.00 1.00 C ATOM 115 CD PRO A 7 2.776 -1.835 -0.832 1.00 1.00 C ATOM 0 HA PRO A 7 1.995 -1.774 -4.087 1.00 1.00 H new ATOM 0 HB2 PRO A 7 2.586 -4.197 -3.209 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.913 -3.052 -3.228 1.00 1.00 H new ATOM 0 HG2 PRO A 7 2.220 -3.948 -0.897 1.00 1.00 H new ATOM 0 HG3 PRO A 7 3.950 -3.676 -0.955 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.018 -1.774 -0.052 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.691 -1.409 -0.421 1.00 1.00 H new ATOM 123 N ARG A 8 0.054 -2.100 -1.662 1.00 1.00 N ATOM 124 CA ARG A 8 -1.310 -2.320 -1.223 1.00 1.00 C ATOM 125 C ARG A 8 -2.016 -0.985 -1.385 1.00 1.00 C ATOM 126 O ARG A 8 -3.212 -0.906 -1.665 1.00 1.00 O ATOM 127 CB ARG A 8 -1.327 -2.791 0.244 1.00 1.00 C ATOM 128 CG ARG A 8 -0.988 -1.640 1.194 1.00 1.00 C ATOM 129 CD ARG A 8 -0.902 -2.186 2.616 1.00 1.00 C ATOM 130 NE ARG A 8 -2.225 -2.618 3.065 1.00 1.00 N ATOM 131 CZ ARG A 8 -2.379 -3.632 3.917 1.00 1.00 C ATOM 132 NH1 ARG A 8 -1.336 -4.247 4.402 1.00 1.00 N ATOM 133 NH2 ARG A 8 -3.578 -4.001 4.276 1.00 1.00 N ATOM 0 H ARG A 8 0.604 -1.537 -1.014 1.00 1.00 H new ATOM 0 HA ARG A 8 -1.808 -3.096 -1.804 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -2.310 -3.192 0.489 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -0.610 -3.601 0.378 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.042 -1.181 0.908 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.750 -0.863 1.133 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -0.205 -3.023 2.652 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.514 -1.419 3.286 1.00 1.00 H new ATOM 0 HE ARG A 8 -3.051 -2.131 2.717 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.398 -3.953 4.130 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.458 -5.022 5.054 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -4.394 -3.514 3.905 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -3.699 -4.776 4.928 1.00 1.00 H new ATOM 147 N ARG A 9 -1.201 0.076 -1.234 1.00 1.00 N ATOM 148 CA ARG A 9 -1.648 1.459 -1.388 1.00 1.00 C ATOM 149 C ARG A 9 -0.860 2.181 -2.515 1.00 1.00 C ATOM 150 O ARG A 9 -0.467 3.337 -2.362 1.00 1.00 O ATOM 151 CB ARG A 9 -1.451 2.189 -0.044 1.00 1.00 C ATOM 152 CG ARG A 9 -2.710 2.059 0.824 1.00 1.00 C ATOM 153 CD ARG A 9 -2.400 2.524 2.246 1.00 1.00 C ATOM 154 NE ARG A 9 -1.858 3.878 2.225 1.00 1.00 N ATOM 155 CZ ARG A 9 -1.828 4.625 3.325 1.00 1.00 C ATOM 156 NH1 ARG A 9 -2.285 4.147 4.449 1.00 1.00 N ATOM 157 NH2 ARG A 9 -1.339 5.834 3.278 1.00 1.00 N ATOM 0 H ARG A 9 -0.212 -0.010 -1.001 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.701 1.468 -1.669 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.593 1.770 0.483 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.232 3.242 -0.223 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.518 2.657 0.403 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -3.052 1.024 0.835 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.306 2.496 2.851 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.685 1.845 2.711 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.495 4.259 1.351 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.665 3.201 4.484 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.262 4.719 5.293 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.980 6.205 2.398 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -1.316 6.408 4.121 1.00 1.00 H new ATOM 171 N PRO A 10 -0.613 1.526 -3.627 1.00 1.00 N ATOM 172 CA PRO A 10 0.150 2.118 -4.766 1.00 1.00 C ATOM 173 C PRO A 10 -0.636 3.227 -5.468 1.00 1.00 C ATOM 174 O PRO A 10 -1.863 3.285 -5.378 1.00 1.00 O ATOM 175 CB PRO A 10 0.399 0.919 -5.703 1.00 1.00 C ATOM 176 CG PRO A 10 -0.716 -0.023 -5.404 1.00 1.00 C ATOM 177 CD PRO A 10 -1.030 0.159 -3.920 1.00 1.00 C ATOM 0 HA PRO A 10 1.073 2.598 -4.441 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.391 1.224 -6.749 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.369 0.460 -5.512 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.589 0.198 -6.018 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.427 -1.052 -5.619 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -2.091 0.015 -3.718 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -0.488 -0.562 -3.308 1.00 1.00 H new ATOM 185 N TYR A 11 0.082 4.105 -6.162 1.00 1.00 N ATOM 186 CA TYR A 11 -0.552 5.210 -6.871 1.00 1.00 C ATOM 187 C TYR A 11 -1.354 4.698 -8.065 1.00 1.00 C ATOM 188 O TYR A 11 -2.200 5.409 -8.606 1.00 1.00 O ATOM 189 CB TYR A 11 0.512 6.201 -7.354 1.00 1.00 C ATOM 190 CG TYR A 11 1.036 6.999 -6.183 1.00 1.00 C ATOM 191 CD1 TYR A 11 2.047 6.469 -5.372 1.00 1.00 C ATOM 192 CD2 TYR A 11 0.513 8.269 -5.911 1.00 1.00 C ATOM 193 CE1 TYR A 11 2.534 7.210 -4.288 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.002 9.008 -4.827 1.00 1.00 C ATOM 195 CZ TYR A 11 2.011 8.479 -4.016 1.00 1.00 C ATOM 196 OH TYR A 11 2.491 9.209 -2.947 1.00 1.00 O ATOM 0 H TYR A 11 1.098 4.073 -6.248 1.00 1.00 H new ATOM 0 HA TYR A 11 -1.232 5.713 -6.183 1.00 1.00 H new ATOM 0 HB2 TYR A 11 1.330 5.665 -7.836 1.00 1.00 H new ATOM 0 HB3 TYR A 11 0.086 6.871 -8.101 1.00 1.00 H new ATOM 0 HD1 TYR A 11 2.451 5.490 -5.582 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.267 8.678 -6.537 1.00 1.00 H new ATOM 0 HE1 TYR A 11 3.314 6.802 -3.662 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.599 9.988 -4.617 1.00 1.00 H new ATOM 0 HH TYR A 11 2.021 10.068 -2.900 1.00 1.00 H new ATOM 206 N ILE A 12 -1.085 3.462 -8.471 1.00 1.00 N ATOM 207 CA ILE A 12 -1.793 2.875 -9.603 1.00 1.00 C ATOM 208 C ILE A 12 -3.282 2.770 -9.287 1.00 1.00 C ATOM 209 O ILE A 12 -4.129 3.087 -10.122 1.00 1.00 O ATOM 210 CB ILE A 12 -1.224 1.484 -9.908 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.206 1.625 -10.436 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.087 0.791 -10.967 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.875 0.250 -10.473 1.00 1.00 C ATOM 0 H ILE A 12 -0.390 2.853 -8.039 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.660 3.513 -10.476 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.224 0.888 -8.995 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.195 2.063 -11.434 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.775 2.301 -9.798 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.678 -0.197 -11.180 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.107 0.689 -10.596 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.091 1.387 -11.880 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.893 0.351 -10.849 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.899 -0.170 -9.467 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.310 -0.412 -11.129 1.00 1.00 H new ATOM 225 N LEU A 13 -3.591 2.328 -8.073 1.00 1.00 N ATOM 226 CA LEU A 13 -4.980 2.190 -7.649 1.00 1.00 C ATOM 227 C LEU A 13 -5.542 3.544 -7.226 1.00 1.00 C ATOM 228 O LEU A 13 -5.735 3.737 -6.036 1.00 1.00 O ATOM 229 CB LEU A 13 -5.071 1.210 -6.477 1.00 1.00 C ATOM 230 CG LEU A 13 -4.734 -0.213 -6.947 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.589 -1.122 -5.723 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.846 -0.758 -7.869 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.769 4.368 -8.096 1.00 1.00 O ATOM 0 H LEU A 13 -2.903 2.060 -7.369 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.564 1.809 -8.487 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.384 1.512 -5.687 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.075 1.232 -6.052 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.800 -0.191 -7.509 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.350 -2.135 -6.048 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.789 -0.747 -5.084 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.525 -1.132 -5.164 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -5.589 -1.767 -8.192 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.791 -0.780 -7.326 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.944 -0.112 -8.742 1.00 1.00 H new TER 245 LEU A 13