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+ 165:sc= -2.29! (180deg=-3.09!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.119 F(o=-0.94,f=-0.12) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.942 -4.636 8.531 1.00 1.00 N ATOM 2 CA GLU A 1 -2.668 -4.255 7.859 1.00 1.00 C ATOM 3 C GLU A 1 -2.238 -2.873 8.342 1.00 1.00 C ATOM 4 O GLU A 1 -2.472 -1.870 7.669 1.00 1.00 O ATOM 5 CB GLU A 1 -2.873 -4.243 6.338 1.00 1.00 C ATOM 6 CG GLU A 1 -4.231 -3.621 5.998 1.00 1.00 C ATOM 7 CD GLU A 1 -5.354 -4.616 6.282 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.123 -5.803 6.122 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.429 -4.174 6.651 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.370 -5.442 8.032 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.748 -4.903 9.517 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.598 -3.830 8.513 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.891 -4.978 8.105 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.074 -3.677 5.859 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.821 -5.259 5.948 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.381 -2.715 6.585 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.252 -3.328 4.948 1.00 1.00 H new ATOM 18 N LEU A 2 -1.607 -2.828 9.511 1.00 1.00 N ATOM 19 CA LEU A 2 -1.150 -1.561 10.068 1.00 1.00 C ATOM 20 C LEU A 2 -0.037 -0.977 9.203 1.00 1.00 C ATOM 21 O LEU A 2 0.005 0.230 8.961 1.00 1.00 O ATOM 22 CB LEU A 2 -0.637 -1.765 11.497 1.00 1.00 C ATOM 23 CG LEU A 2 -1.802 -2.117 12.435 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.237 -2.585 13.780 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.713 -0.892 12.658 1.00 1.00 C ATOM 0 H LEU A 2 -1.402 -3.646 10.086 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.991 -0.867 10.086 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.106 -2.562 11.514 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -0.141 -0.859 11.846 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.395 -2.910 11.980 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -2.058 -2.837 14.452 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.612 -3.464 13.626 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.639 -1.787 14.221 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.531 -1.164 13.325 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -2.133 -0.084 13.105 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -3.119 -0.562 11.702 1.00 1.00 H new ATOM 37 N TYR A 3 0.859 -1.841 8.732 1.00 1.00 N ATOM 38 CA TYR A 3 1.968 -1.401 7.888 1.00 1.00 C ATOM 39 C TYR A 3 1.561 -1.445 6.418 1.00 1.00 C ATOM 40 O TYR A 3 1.357 -2.519 5.852 1.00 1.00 O ATOM 41 CB TYR A 3 3.180 -2.306 8.105 1.00 1.00 C ATOM 42 CG TYR A 3 3.690 -2.138 9.517 1.00 1.00 C ATOM 43 CD1 TYR A 3 3.111 -2.865 10.564 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.745 -1.255 9.777 1.00 1.00 C ATOM 45 CE1 TYR A 3 3.587 -2.709 11.871 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.221 -1.098 11.084 1.00 1.00 C ATOM 47 CZ TYR A 3 4.642 -1.826 12.132 1.00 1.00 C ATOM 48 OH TYR A 3 5.112 -1.672 13.419 1.00 1.00 O ATOM 0 H TYR A 3 0.840 -2.844 8.919 1.00 1.00 H new ATOM 0 HA TYR A 3 2.226 -0.377 8.159 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.907 -3.346 7.927 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.965 -2.057 7.392 1.00 1.00 H new ATOM 0 HD1 TYR A 3 2.297 -3.546 10.363 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.192 -0.695 8.969 1.00 1.00 H new ATOM 0 HE1 TYR A 3 3.140 -3.270 12.679 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.034 -0.416 11.285 1.00 1.00 H new ATOM 0 HH TYR A 3 5.846 -1.023 13.424 1.00 1.00 H new ATOM 58 N GLU A 4 1.447 -0.268 5.804 1.00 1.00 N ATOM 59 CA GLU A 4 1.066 -0.172 4.393 1.00 1.00 C ATOM 60 C GLU A 4 2.306 0.037 3.530 1.00 1.00 C ATOM 61 O GLU A 4 3.151 0.875 3.847 1.00 1.00 O ATOM 62 CB GLU A 4 0.111 1.008 4.199 1.00 1.00 C ATOM 63 CG GLU A 4 -1.203 0.739 4.938 1.00 1.00 C ATOM 64 CD GLU A 4 -2.133 1.938 4.797 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.751 2.882 4.124 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.212 1.898 5.365 1.00 1.00 O ATOM 0 H GLU A 4 1.612 0.630 6.258 1.00 1.00 H new ATOM 0 HA GLU A 4 0.573 -1.097 4.096 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.569 1.924 4.574 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.083 1.160 3.137 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.682 -0.153 4.534 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.004 0.544 5.992 1.00 1.00 H new ATOM 73 N ASN A 5 2.427 -0.729 2.442 1.00 1.00 N ATOM 74 CA ASN A 5 3.589 -0.606 1.557 1.00 1.00 C ATOM 75 C ASN A 5 3.275 0.267 0.341 1.00 1.00 C ATOM 76 O ASN A 5 2.272 0.981 0.314 1.00 1.00 O ATOM 77 CB ASN A 5 4.045 -1.987 1.102 1.00 1.00 C ATOM 78 CG ASN A 5 4.471 -2.820 2.307 1.00 1.00 C ATOM 79 OD1 ASN A 5 3.959 -4.007 2.481 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 5.292 -2.376 3.111 1.00 1.00 N flip ATOM 0 H ASN A 5 1.745 -1.431 2.155 1.00 1.00 H new ATOM 0 HA ASN A 5 4.390 -0.125 2.119 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.237 -2.489 0.570 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.876 -1.892 0.403 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.691 -1.447 2.972 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.573 -2.937 3.915 1.00 1.00 H new ATOM 87 N LYS A 6 4.172 0.239 -0.646 1.00 1.00 N ATOM 88 CA LYS A 6 4.029 1.062 -1.857 1.00 1.00 C ATOM 89 C LYS A 6 3.476 0.309 -3.086 1.00 1.00 C ATOM 90 O LYS A 6 2.788 0.912 -3.889 1.00 1.00 O ATOM 91 CB LYS A 6 5.389 1.663 -2.224 1.00 1.00 C ATOM 92 CG LYS A 6 6.093 2.166 -0.961 1.00 1.00 C ATOM 93 CD LYS A 6 5.202 3.186 -0.244 1.00 1.00 C ATOM 94 CE LYS A 6 6.044 3.996 0.746 1.00 1.00 C ATOM 95 NZ LYS A 6 5.143 4.722 1.687 1.00 1.00 N ATOM 0 H LYS A 6 5.008 -0.345 -0.634 1.00 1.00 H new ATOM 0 HA LYS A 6 3.295 1.828 -1.608 1.00 1.00 H new ATOM 0 HB2 LYS A 6 6.005 0.914 -2.721 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.256 2.484 -2.928 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.311 1.329 -0.297 1.00 1.00 H new ATOM 0 HG3 LYS A 6 7.047 2.623 -1.223 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.736 3.852 -0.971 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.396 2.674 0.282 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.709 3.334 1.300 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.674 4.705 0.209 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.714 5.272 2.360 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.526 5.364 1.150 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 4.560 4.036 2.208 1.00 1.00 H new ATOM 109 N PRO A 7 3.798 -0.952 -3.284 1.00 1.00 N ATOM 110 CA PRO A 7 3.367 -1.750 -4.470 1.00 1.00 C ATOM 111 C PRO A 7 2.239 -2.729 -4.159 1.00 1.00 C ATOM 112 O PRO A 7 1.618 -3.297 -5.058 1.00 1.00 O ATOM 113 CB PRO A 7 4.642 -2.495 -4.759 1.00 1.00 C ATOM 114 CG PRO A 7 5.155 -2.862 -3.391 1.00 1.00 C ATOM 115 CD PRO A 7 4.601 -1.793 -2.418 1.00 1.00 C ATOM 0 HA PRO A 7 2.967 -1.143 -5.282 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.460 -3.379 -5.370 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.355 -1.874 -5.301 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.820 -3.859 -3.105 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.245 -2.875 -3.375 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.004 -2.241 -1.623 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.401 -1.230 -1.938 1.00 1.00 H new ATOM 123 N ARG A 8 1.957 -2.864 -2.877 1.00 1.00 N ATOM 124 CA ARG A 8 0.881 -3.701 -2.380 1.00 1.00 C ATOM 125 C ARG A 8 -0.196 -2.740 -1.942 1.00 1.00 C ATOM 126 O ARG A 8 -1.395 -2.998 -2.056 1.00 1.00 O ATOM 127 CB ARG A 8 1.408 -4.545 -1.203 1.00 1.00 C ATOM 128 CG ARG A 8 0.307 -4.889 -0.191 1.00 1.00 C ATOM 129 CD ARG A 8 0.917 -5.682 0.959 1.00 1.00 C ATOM 130 NE ARG A 8 -0.128 -6.154 1.860 1.00 1.00 N ATOM 131 CZ ARG A 8 0.161 -6.568 3.090 1.00 1.00 C ATOM 132 NH1 ARG A 8 1.398 -6.555 3.508 1.00 1.00 N ATOM 133 NH2 ARG A 8 -0.791 -6.986 3.879 1.00 1.00 N ATOM 0 H ARG A 8 2.477 -2.388 -2.140 1.00 1.00 H new ATOM 0 HA ARG A 8 0.495 -4.398 -3.124 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.845 -5.466 -1.587 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.205 -4.000 -0.697 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.156 -3.977 0.185 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.479 -5.470 -0.673 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.479 -6.530 0.567 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.623 -5.057 1.506 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.097 -6.167 1.541 1.00 1.00 H new ATOM 0 HH11 ARG A 8 2.141 -6.227 2.891 1.00 1.00 H new ATOM 0 HH12 ARG A 8 1.621 -6.872 4.451 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.757 -6.995 3.552 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -0.569 -7.304 4.823 1.00 1.00 H new ATOM 147 N ARG A 9 0.291 -1.604 -1.447 1.00 1.00 N ATOM 148 CA ARG A 9 -0.551 -0.519 -0.978 1.00 1.00 C ATOM 149 C ARG A 9 -0.277 0.779 -1.776 1.00 1.00 C ATOM 150 O ARG A 9 -0.133 1.857 -1.199 1.00 1.00 O ATOM 151 CB ARG A 9 -0.271 -0.328 0.528 1.00 1.00 C ATOM 152 CG ARG A 9 -1.259 -1.131 1.398 1.00 1.00 C ATOM 153 CD ARG A 9 -2.719 -0.731 1.103 1.00 1.00 C ATOM 154 NE ARG A 9 -2.781 0.594 0.496 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.937 1.233 0.363 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.043 0.676 0.778 1.00 1.00 N ATOM 157 NH2 ARG A 9 -3.971 2.418 -0.183 1.00 1.00 N ATOM 0 H ARG A 9 1.290 -1.415 -1.362 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.603 -0.759 -1.132 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.749 -0.642 0.751 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.341 0.730 0.780 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.127 -2.197 1.212 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.039 -0.962 2.452 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.174 -1.463 0.436 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.297 -0.740 2.027 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.922 1.037 0.169 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -5.019 -0.250 1.204 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.931 1.167 0.676 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.108 2.855 -0.508 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -4.860 2.907 -0.284 1.00 1.00 H new ATOM 171 N PRO A 10 -0.199 0.691 -3.086 1.00 1.00 N ATOM 172 CA PRO A 10 0.070 1.864 -3.973 1.00 1.00 C ATOM 173 C PRO A 10 -1.101 2.844 -4.000 1.00 1.00 C ATOM 174 O PRO A 10 -2.259 2.447 -3.880 1.00 1.00 O ATOM 175 CB PRO A 10 0.289 1.226 -5.363 1.00 1.00 C ATOM 176 CG PRO A 10 -0.460 -0.058 -5.305 1.00 1.00 C ATOM 177 CD PRO A 10 -0.354 -0.536 -3.863 1.00 1.00 C ATOM 0 HA PRO A 10 0.921 2.452 -3.630 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.087 1.869 -6.159 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.348 1.059 -5.561 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.501 0.083 -5.594 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.035 -0.790 -5.992 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.244 -1.088 -3.561 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.497 -1.203 -3.727 1.00 1.00 H new ATOM 185 N TYR A 11 -0.792 4.124 -4.187 1.00 1.00 N ATOM 186 CA TYR A 11 -1.831 5.143 -4.259 1.00 1.00 C ATOM 187 C TYR A 11 -2.513 5.074 -5.619 1.00 1.00 C ATOM 188 O TYR A 11 -3.514 5.747 -5.863 1.00 1.00 O ATOM 189 CB TYR A 11 -1.226 6.532 -4.052 1.00 1.00 C ATOM 190 CG TYR A 11 -0.723 6.661 -2.634 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.549 6.186 -2.290 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.533 7.261 -1.662 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.010 6.313 -0.973 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.072 7.388 -0.347 1.00 1.00 C ATOM 195 CZ TYR A 11 0.198 6.914 -0.002 1.00 1.00 C ATOM 196 OH TYR A 11 0.652 7.039 1.295 1.00 1.00 O ATOM 0 H TYR A 11 0.160 4.477 -4.290 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.564 4.961 -3.473 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.408 6.691 -4.754 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.974 7.299 -4.254 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.174 5.722 -3.039 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.514 7.626 -1.927 1.00 1.00 H new ATOM 0 HE1 TYR A 11 1.991 5.948 -0.706 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.697 7.852 0.402 1.00 1.00 H new ATOM 0 HH TYR A 11 -0.033 7.479 1.840 1.00 1.00 H new ATOM 206 N ILE A 12 -1.959 4.245 -6.496 1.00 1.00 N ATOM 207 CA ILE A 12 -2.508 4.073 -7.834 1.00 1.00 C ATOM 208 C ILE A 12 -3.909 3.468 -7.759 1.00 1.00 C ATOM 209 O ILE A 12 -4.827 3.922 -8.442 1.00 1.00 O ATOM 210 CB ILE A 12 -1.587 3.164 -8.653 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.153 3.719 -8.639 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.097 3.069 -10.092 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.123 5.173 -9.133 1.00 1.00 C ATOM 0 H ILE A 12 -1.130 3.682 -6.304 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.577 5.047 -8.318 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.584 2.168 -8.210 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.252 3.666 -7.628 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.486 3.103 -9.271 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.438 2.421 -10.670 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.105 2.655 -10.094 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.112 4.063 -10.539 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.902 5.543 -9.114 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.506 5.219 -10.152 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.744 5.791 -8.484 1.00 1.00 H new ATOM 225 N LEU A 13 -4.069 2.450 -6.916 1.00 1.00 N ATOM 226 CA LEU A 13 -5.367 1.799 -6.752 1.00 1.00 C ATOM 227 C LEU A 13 -6.261 2.644 -5.845 1.00 1.00 C ATOM 228 O LEU A 13 -5.842 3.730 -5.481 1.00 1.00 O ATOM 229 CB LEU A 13 -5.186 0.400 -6.132 1.00 1.00 C ATOM 230 CG LEU A 13 -4.695 -0.628 -7.174 1.00 1.00 C ATOM 231 CD1 LEU A 13 -5.857 -1.104 -8.058 1.00 1.00 C ATOM 232 CD2 LEU A 13 -3.600 -0.022 -8.054 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.348 2.191 -5.530 1.00 1.00 O ATOM 0 H LEU A 13 -3.323 2.060 -6.340 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.834 1.699 -7.732 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.471 0.456 -5.311 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.133 0.065 -5.708 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.287 -1.482 -6.633 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.488 -1.828 -8.785 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.620 -1.571 -7.435 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.289 -0.251 -8.582 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.267 -0.762 -8.782 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -3.994 0.849 -8.577 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.758 0.279 -7.431 1.00 1.00 H new TER 245 LEU A 13