USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0346 K(o=-0.035,f=-1.7!) USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= -0.0385 (180deg=-0.337) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.011 -11.270 7.323 1.00 1.00 N ATOM 2 CA GLU A 1 -6.812 -10.503 6.060 1.00 1.00 C ATOM 3 C GLU A 1 -6.781 -9.011 6.378 1.00 1.00 C ATOM 4 O GLU A 1 -7.678 -8.264 5.988 1.00 1.00 O ATOM 5 CB GLU A 1 -7.960 -10.814 5.098 1.00 1.00 C ATOM 6 CG GLU A 1 -7.632 -10.251 3.714 1.00 1.00 C ATOM 7 CD GLU A 1 -8.757 -10.562 2.733 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.595 -11.387 3.058 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.757 -9.972 1.665 1.00 1.00 O ATOM 0 H1 GLU A 1 -7.033 -12.288 7.111 1.00 1.00 H new ATOM 0 H2 GLU A 1 -6.228 -11.069 7.978 1.00 1.00 H new ATOM 0 H3 GLU A 1 -7.911 -10.988 7.762 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.869 -10.787 5.594 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -8.116 -11.891 5.037 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.888 -10.378 5.469 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -7.485 -9.173 3.779 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -6.697 -10.679 3.353 1.00 1.00 H new ATOM 18 N LEU A 2 -5.737 -8.589 7.083 1.00 1.00 N ATOM 19 CA LEU A 2 -5.584 -7.186 7.451 1.00 1.00 C ATOM 20 C LEU A 2 -5.218 -6.354 6.225 1.00 1.00 C ATOM 21 O LEU A 2 -4.594 -6.856 5.290 1.00 1.00 O ATOM 22 CB LEU A 2 -4.475 -7.042 8.497 1.00 1.00 C ATOM 23 CG LEU A 2 -4.758 -7.955 9.696 1.00 1.00 C ATOM 24 CD1 LEU A 2 -3.585 -7.875 10.678 1.00 1.00 C ATOM 25 CD2 LEU A 2 -6.047 -7.511 10.406 1.00 1.00 C ATOM 0 H LEU A 2 -4.986 -9.196 7.410 1.00 1.00 H new ATOM 0 HA LEU A 2 -6.529 -6.831 7.861 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -3.512 -7.298 8.055 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.409 -6.005 8.827 1.00 1.00 H new ATOM 0 HG LEU A 2 -4.880 -8.980 9.345 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -3.781 -8.522 11.533 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -2.671 -8.198 10.180 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -3.467 -6.847 11.021 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -6.238 -8.166 11.256 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -5.934 -6.485 10.757 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -6.884 -7.566 9.709 1.00 1.00 H new ATOM 37 N TYR A 3 -5.594 -5.080 6.238 1.00 1.00 N ATOM 38 CA TYR A 3 -5.281 -4.199 5.120 1.00 1.00 C ATOM 39 C TYR A 3 -3.773 -3.985 5.032 1.00 1.00 C ATOM 40 O TYR A 3 -3.102 -3.792 6.047 1.00 1.00 O ATOM 41 CB TYR A 3 -5.981 -2.846 5.299 1.00 1.00 C ATOM 42 CG TYR A 3 -7.452 -2.979 4.976 1.00 1.00 C ATOM 43 CD1 TYR A 3 -8.323 -3.563 5.905 1.00 1.00 C ATOM 44 CD2 TYR A 3 -7.944 -2.514 3.753 1.00 1.00 C ATOM 45 CE1 TYR A 3 -9.687 -3.681 5.609 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.307 -2.631 3.456 1.00 1.00 C ATOM 47 CZ TYR A 3 -10.179 -3.213 4.384 1.00 1.00 C ATOM 48 OH TYR A 3 -11.522 -3.325 4.089 1.00 1.00 O ATOM 0 H TYR A 3 -6.109 -4.639 7.000 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.634 -4.664 4.200 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -5.855 -2.495 6.323 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -5.523 -2.101 4.648 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -7.943 -3.922 6.850 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -7.272 -2.064 3.037 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -10.358 -4.132 6.324 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -9.686 -2.272 2.511 1.00 1.00 H new ATOM 0 HH TYR A 3 -11.694 -2.950 3.200 1.00 1.00 H new ATOM 58 N GLU A 4 -3.246 -4.025 3.812 1.00 1.00 N ATOM 59 CA GLU A 4 -1.816 -3.839 3.602 1.00 1.00 C ATOM 60 C GLU A 4 -1.404 -2.412 3.946 1.00 1.00 C ATOM 61 O GLU A 4 -2.157 -1.466 3.716 1.00 1.00 O ATOM 62 CB GLU A 4 -1.451 -4.138 2.140 1.00 1.00 C ATOM 63 CG GLU A 4 -1.666 -5.630 1.830 1.00 1.00 C ATOM 64 CD GLU A 4 -3.133 -5.904 1.505 1.00 1.00 C ATOM 65 OE1 GLU A 4 -3.928 -4.984 1.605 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.437 -7.031 1.148 1.00 1.00 O ATOM 0 H GLU A 4 -3.784 -4.183 2.960 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.284 -4.529 4.256 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -2.062 -3.529 1.474 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.412 -3.867 1.955 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.040 -5.926 0.989 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.358 -6.233 2.684 1.00 1.00 H new ATOM 73 N ASN A 5 -0.207 -2.261 4.510 1.00 1.00 N ATOM 74 CA ASN A 5 0.288 -0.937 4.887 1.00 1.00 C ATOM 75 C ASN A 5 1.034 -0.299 3.720 1.00 1.00 C ATOM 76 O ASN A 5 2.163 -0.677 3.410 1.00 1.00 O ATOM 77 CB ASN A 5 1.222 -1.045 6.094 1.00 1.00 C ATOM 78 CG ASN A 5 1.533 0.350 6.629 1.00 1.00 C ATOM 79 OD1 ASN A 5 0.750 1.278 6.427 1.00 1.00 O ATOM 80 ND2 ASN A 5 2.627 0.551 7.311 1.00 1.00 N ATOM 0 H ASN A 5 0.432 -3.029 4.715 1.00 1.00 H new ATOM 0 HA ASN A 5 -0.566 -0.312 5.149 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.757 -1.649 6.873 1.00 1.00 H new ATOM 0 HB3 ASN A 5 2.145 -1.550 5.808 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.836 1.479 7.679 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.274 -0.220 7.477 1.00 1.00 H new ATOM 87 N LYS A 6 0.391 0.669 3.074 1.00 1.00 N ATOM 88 CA LYS A 6 1.001 1.352 1.939 1.00 1.00 C ATOM 89 C LYS A 6 2.112 2.287 2.409 1.00 1.00 C ATOM 90 O LYS A 6 2.034 2.832 3.510 1.00 1.00 O ATOM 91 CB LYS A 6 -0.051 2.190 1.211 1.00 1.00 C ATOM 92 CG LYS A 6 -1.122 1.272 0.615 1.00 1.00 C ATOM 93 CD LYS A 6 -2.287 2.115 0.086 1.00 1.00 C ATOM 94 CE LYS A 6 -3.486 1.211 -0.204 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.097 0.773 1.082 1.00 1.00 N ATOM 0 H LYS A 6 -0.545 0.996 3.315 1.00 1.00 H new ATOM 0 HA LYS A 6 1.414 0.595 1.272 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.509 2.897 1.903 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.420 2.776 0.421 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.696 0.676 -0.192 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.480 0.574 1.372 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.561 2.875 0.818 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.987 2.640 -0.821 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.221 1.745 -0.806 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.170 0.344 -0.783 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.084 0.489 0.918 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.563 -0.034 1.463 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.071 1.558 1.764 1.00 1.00 H new ATOM 109 N PRO A 7 3.113 2.533 1.597 1.00 1.00 N ATOM 110 CA PRO A 7 4.207 3.470 1.947 1.00 1.00 C ATOM 111 C PRO A 7 3.788 4.869 1.524 1.00 1.00 C ATOM 112 O PRO A 7 2.658 5.279 1.787 1.00 1.00 O ATOM 113 CB PRO A 7 5.358 2.937 1.105 1.00 1.00 C ATOM 114 CG PRO A 7 4.682 2.587 -0.171 1.00 1.00 C ATOM 115 CD PRO A 7 3.341 1.962 0.248 1.00 1.00 C ATOM 0 HA PRO A 7 4.462 3.532 3.005 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.137 3.686 0.960 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.831 2.070 1.566 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.529 3.470 -0.792 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.279 1.886 -0.755 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.540 2.226 -0.442 1.00 1.00 H new ATOM 0 HD3 PRO A 7 3.394 0.874 0.274 1.00 1.00 H new ATOM 123 N ARG A 8 4.656 5.584 0.821 1.00 1.00 N ATOM 124 CA ARG A 8 4.291 6.901 0.327 1.00 1.00 C ATOM 125 C ARG A 8 3.536 6.717 -0.977 1.00 1.00 C ATOM 126 O ARG A 8 2.304 6.702 -1.004 1.00 1.00 O ATOM 127 CB ARG A 8 5.543 7.761 0.115 1.00 1.00 C ATOM 128 CG ARG A 8 5.141 9.168 -0.333 1.00 1.00 C ATOM 129 CD ARG A 8 6.400 9.988 -0.615 1.00 1.00 C ATOM 130 NE ARG A 8 7.146 10.206 0.620 1.00 1.00 N ATOM 131 CZ ARG A 8 8.304 10.860 0.614 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.784 11.321 -0.508 1.00 1.00 N ATOM 133 NH2 ARG A 8 8.959 11.045 1.727 1.00 1.00 N ATOM 0 H ARG A 8 5.600 5.280 0.584 1.00 1.00 H new ATOM 0 HA ARG A 8 3.662 7.416 1.053 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.118 7.815 1.039 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.187 7.302 -0.635 1.00 1.00 H new ATOM 0 HG2 ARG A 8 4.521 9.114 -1.228 1.00 1.00 H new ATOM 0 HG3 ARG A 8 4.544 9.651 0.440 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.026 9.468 -1.340 1.00 1.00 H new ATOM 0 HD3 ARG A 8 6.127 10.946 -1.058 1.00 1.00 H new ATOM 0 HE ARG A 8 6.774 9.852 1.501 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.271 11.180 -1.378 1.00 1.00 H new ATOM 0 HH12 ARG A 8 9.672 11.823 -0.515 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.583 10.688 2.605 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.847 11.547 1.719 1.00 1.00 H new ATOM 147 N ARG A 9 4.291 6.524 -2.054 1.00 1.00 N ATOM 148 CA ARG A 9 3.706 6.272 -3.362 1.00 1.00 C ATOM 149 C ARG A 9 3.717 4.755 -3.583 1.00 1.00 C ATOM 150 O ARG A 9 4.792 4.162 -3.665 1.00 1.00 O ATOM 151 CB ARG A 9 4.531 6.975 -4.451 1.00 1.00 C ATOM 152 CG ARG A 9 6.012 6.955 -4.058 1.00 1.00 C ATOM 153 CD ARG A 9 6.882 7.386 -5.242 1.00 1.00 C ATOM 154 NE ARG A 9 8.275 7.043 -4.982 1.00 1.00 N ATOM 155 CZ ARG A 9 8.719 5.802 -5.151 1.00 1.00 C ATOM 156 NH1 ARG A 9 7.910 4.873 -5.576 1.00 1.00 N ATOM 157 NH2 ARG A 9 9.967 5.513 -4.899 1.00 1.00 N ATOM 0 H ARG A 9 5.311 6.538 -2.044 1.00 1.00 H new ATOM 0 HA ARG A 9 2.688 6.658 -3.412 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.391 6.475 -5.409 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.190 8.003 -4.575 1.00 1.00 H new ATOM 0 HG2 ARG A 9 6.180 7.622 -3.213 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.296 5.953 -3.735 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.541 6.895 -6.153 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.786 8.460 -5.404 1.00 1.00 H new ATOM 0 HE ARG A 9 8.919 7.768 -4.665 1.00 1.00 H new ATOM 0 HH11 ARG A 9 6.936 5.098 -5.779 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.251 3.920 -5.706 1.00 1.00 H new ATOM 0 HH21 ARG A 9 10.603 6.240 -4.572 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.306 4.560 -5.029 1.00 1.00 H new ATOM 171 N PRO A 10 2.584 4.092 -3.647 1.00 1.00 N ATOM 172 CA PRO A 10 2.574 2.617 -3.812 1.00 1.00 C ATOM 173 C PRO A 10 2.951 2.198 -5.232 1.00 1.00 C ATOM 174 O PRO A 10 3.000 3.025 -6.141 1.00 1.00 O ATOM 175 CB PRO A 10 1.135 2.226 -3.458 1.00 1.00 C ATOM 176 CG PRO A 10 0.317 3.420 -3.827 1.00 1.00 C ATOM 177 CD PRO A 10 1.214 4.644 -3.590 1.00 1.00 C ATOM 0 HA PRO A 10 3.310 2.118 -3.181 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.817 1.342 -4.011 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.038 1.991 -2.398 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.002 3.367 -4.868 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.586 3.476 -3.219 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.058 5.408 -4.352 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.010 5.109 -2.626 1.00 1.00 H new ATOM 185 N TYR A 11 3.223 0.910 -5.409 1.00 1.00 N ATOM 186 CA TYR A 11 3.602 0.395 -6.717 1.00 1.00 C ATOM 187 C TYR A 11 2.589 0.835 -7.767 1.00 1.00 C ATOM 188 O TYR A 11 2.951 1.158 -8.898 1.00 1.00 O ATOM 189 CB TYR A 11 3.674 -1.133 -6.677 1.00 1.00 C ATOM 190 CG TYR A 11 4.001 -1.657 -8.057 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.320 -1.612 -8.528 1.00 1.00 C ATOM 192 CD2 TYR A 11 2.989 -2.188 -8.869 1.00 1.00 C ATOM 193 CE1 TYR A 11 5.627 -2.094 -9.804 1.00 1.00 C ATOM 194 CE2 TYR A 11 3.299 -2.671 -10.148 1.00 1.00 C ATOM 195 CZ TYR A 11 4.618 -2.624 -10.614 1.00 1.00 C ATOM 196 OH TYR A 11 4.923 -3.099 -11.874 1.00 1.00 O ATOM 0 H TYR A 11 3.188 0.209 -4.669 1.00 1.00 H new ATOM 0 HA TYR A 11 4.582 0.793 -6.980 1.00 1.00 H new ATOM 0 HB2 TYR A 11 4.434 -1.454 -5.965 1.00 1.00 H new ATOM 0 HB3 TYR A 11 2.724 -1.544 -6.336 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.101 -1.204 -7.904 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.971 -2.225 -8.509 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.644 -2.057 -10.164 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.520 -3.080 -10.774 1.00 1.00 H new ATOM 0 HH TYR A 11 4.108 -3.433 -12.304 1.00 1.00 H new ATOM 206 N ILE A 12 1.317 0.845 -7.384 1.00 1.00 N ATOM 207 CA ILE A 12 0.258 1.252 -8.298 1.00 1.00 C ATOM 208 C ILE A 12 0.223 2.772 -8.413 1.00 1.00 C ATOM 209 O ILE A 12 0.160 3.477 -7.407 1.00 1.00 O ATOM 210 CB ILE A 12 -1.094 0.754 -7.786 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.103 -0.779 -7.775 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.203 1.253 -8.714 1.00 1.00 C ATOM 213 CD1 ILE A 12 -2.319 -1.275 -6.992 1.00 1.00 C ATOM 0 H ILE A 12 0.996 0.578 -6.453 1.00 1.00 H new ATOM 0 HA ILE A 12 0.457 0.819 -9.278 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.260 1.130 -6.776 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.134 -1.161 -8.796 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.186 -1.156 -7.321 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -3.168 0.899 -8.351 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.200 2.343 -8.732 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.033 0.873 -9.721 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.326 -2.365 -6.984 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.268 -0.904 -5.968 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -3.230 -0.910 -7.465 1.00 1.00 H new ATOM 225 N LEU A 13 0.269 3.272 -9.646 1.00 1.00 N ATOM 226 CA LEU A 13 0.250 4.713 -9.884 1.00 1.00 C ATOM 227 C LEU A 13 -1.181 5.246 -9.890 1.00 1.00 C ATOM 228 O LEU A 13 -2.089 4.464 -9.658 1.00 1.00 O ATOM 229 CB LEU A 13 0.965 5.033 -11.214 1.00 1.00 C ATOM 230 CG LEU A 13 0.041 4.807 -12.422 1.00 1.00 C ATOM 231 CD1 LEU A 13 0.838 5.017 -13.711 1.00 1.00 C ATOM 232 CD2 LEU A 13 -0.500 3.374 -12.397 1.00 1.00 C ATOM 233 OXT LEU A 13 -1.348 6.434 -10.119 1.00 1.00 O ATOM 0 H LEU A 13 0.319 2.704 -10.492 1.00 1.00 H new ATOM 0 HA LEU A 13 0.782 5.210 -9.073 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.306 6.068 -11.205 1.00 1.00 H new ATOM 0 HB3 LEU A 13 1.852 4.406 -11.311 1.00 1.00 H new ATOM 0 HG LEU A 13 -0.790 5.511 -12.378 1.00 1.00 H new ATOM 0 HD11 LEU A 13 0.187 4.858 -14.571 1.00 1.00 H new ATOM 0 HD12 LEU A 13 1.229 6.034 -13.735 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.666 4.309 -13.746 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -1.154 3.217 -13.254 1.00 1.00 H new ATOM 0 HD22 LEU A 13 0.331 2.670 -12.442 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.062 3.213 -11.477 1.00 1.00 H new TER 245 LEU A 13