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= -0.0255 K(o=-0.026,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.0281 (180deg=-0.472) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.223 -7.260 0.453 1.00 1.00 N ATOM 2 CA GLU A 1 -6.444 -6.342 1.606 1.00 1.00 C ATOM 3 C GLU A 1 -5.361 -6.585 2.652 1.00 1.00 C ATOM 4 O GLU A 1 -5.456 -7.523 3.445 1.00 1.00 O ATOM 5 CB GLU A 1 -7.821 -6.620 2.214 1.00 1.00 C ATOM 6 CG GLU A 1 -8.158 -5.539 3.243 1.00 1.00 C ATOM 7 CD GLU A 1 -8.448 -4.218 2.538 1.00 1.00 C ATOM 8 OE1 GLU A 1 -8.475 -4.213 1.318 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.636 -3.230 3.230 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.959 -7.099 -0.265 1.00 1.00 H new ATOM 0 H2 GLU A 1 -5.288 -7.076 0.037 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.268 -8.246 0.781 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.399 -5.306 1.271 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -8.578 -6.638 1.430 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.829 -7.602 2.688 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -9.023 -5.844 3.832 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.327 -5.415 3.937 1.00 1.00 H new ATOM 18 N LEU A 2 -4.337 -5.738 2.657 1.00 1.00 N ATOM 19 CA LEU A 2 -3.249 -5.882 3.619 1.00 1.00 C ATOM 20 C LEU A 2 -3.673 -5.333 4.978 1.00 1.00 C ATOM 21 O LEU A 2 -4.152 -4.204 5.081 1.00 1.00 O ATOM 22 CB LEU A 2 -2.008 -5.136 3.123 1.00 1.00 C ATOM 23 CG LEU A 2 -1.560 -5.709 1.768 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.421 -4.848 1.207 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.075 -7.164 1.939 1.00 1.00 C ATOM 0 H LEU A 2 -4.237 -4.953 2.014 1.00 1.00 H new ATOM 0 HA LEU A 2 -3.011 -6.941 3.723 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.227 -4.073 3.024 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -1.202 -5.228 3.851 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.404 -5.699 1.078 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.100 -5.250 0.246 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.771 -3.824 1.073 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.418 -4.857 1.903 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.761 -7.559 0.973 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -0.234 -7.188 2.632 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -1.887 -7.774 2.333 1.00 1.00 H new ATOM 37 N TYR A 3 -3.499 -6.145 6.016 1.00 1.00 N ATOM 38 CA TYR A 3 -3.869 -5.741 7.367 1.00 1.00 C ATOM 39 C TYR A 3 -3.056 -4.528 7.808 1.00 1.00 C ATOM 40 O TYR A 3 -3.601 -3.556 8.331 1.00 1.00 O ATOM 41 CB TYR A 3 -3.625 -6.903 8.331 1.00 1.00 C ATOM 42 CG TYR A 3 -3.943 -6.476 9.744 1.00 1.00 C ATOM 43 CD1 TYR A 3 -5.244 -6.622 10.237 1.00 1.00 C ATOM 44 CD2 TYR A 3 -2.937 -5.945 10.561 1.00 1.00 C ATOM 45 CE1 TYR A 3 -5.540 -6.237 11.550 1.00 1.00 C ATOM 46 CE2 TYR A 3 -3.234 -5.562 11.874 1.00 1.00 C ATOM 47 CZ TYR A 3 -4.536 -5.707 12.368 1.00 1.00 C ATOM 48 OH TYR A 3 -4.829 -5.331 13.663 1.00 1.00 O ATOM 0 H TYR A 3 -3.105 -7.084 5.948 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.925 -5.471 7.375 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -4.245 -7.755 8.051 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -2.587 -7.229 8.266 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -6.019 -7.031 9.606 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -1.933 -5.831 10.178 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -6.544 -6.349 11.932 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -2.459 -5.155 12.506 1.00 1.00 H new ATOM 0 HH TYR A 3 -4.020 -4.984 14.094 1.00 1.00 H new ATOM 58 N GLU A 4 -1.746 -4.597 7.591 1.00 1.00 N ATOM 59 CA GLU A 4 -0.856 -3.503 7.969 1.00 1.00 C ATOM 60 C GLU A 4 -1.078 -2.291 7.070 1.00 1.00 C ATOM 61 O GLU A 4 -1.432 -2.432 5.900 1.00 1.00 O ATOM 62 CB GLU A 4 0.601 -3.959 7.852 1.00 1.00 C ATOM 63 CG GLU A 4 0.876 -5.088 8.851 1.00 1.00 C ATOM 64 CD GLU A 4 0.822 -4.556 10.281 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.770 -3.348 10.442 1.00 1.00 O ATOM 66 OE2 GLU A 4 0.851 -5.364 11.193 1.00 1.00 O ATOM 0 H GLU A 4 -1.279 -5.394 7.158 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.075 -3.222 8.999 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.803 -4.302 6.837 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.270 -3.120 8.044 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.141 -5.883 8.723 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.855 -5.525 8.655 1.00 1.00 H new ATOM 73 N ASN A 5 -0.855 -1.100 7.617 1.00 1.00 N ATOM 74 CA ASN A 5 -1.024 0.122 6.843 1.00 1.00 C ATOM 75 C ASN A 5 0.000 0.169 5.714 1.00 1.00 C ATOM 76 O ASN A 5 1.182 -0.107 5.926 1.00 1.00 O ATOM 77 CB ASN A 5 -0.852 1.347 7.743 1.00 1.00 C ATOM 78 CG ASN A 5 -1.226 2.611 6.978 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.138 2.588 6.150 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.575 3.719 7.205 1.00 1.00 N ATOM 0 H ASN A 5 -0.560 -0.957 8.583 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.028 0.130 6.420 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -1.479 1.249 8.629 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.180 1.413 8.089 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -0.821 4.568 6.696 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.180 3.736 7.891 1.00 1.00 H new ATOM 87 N LYS A 6 -0.456 0.506 4.512 1.00 1.00 N ATOM 88 CA LYS A 6 0.439 0.566 3.361 1.00 1.00 C ATOM 89 C LYS A 6 1.684 1.384 3.711 1.00 1.00 C ATOM 90 O LYS A 6 1.774 1.946 4.802 1.00 1.00 O ATOM 91 CB LYS A 6 -0.281 1.195 2.140 1.00 1.00 C ATOM 92 CG LYS A 6 -1.799 1.145 2.343 1.00 1.00 C ATOM 93 CD LYS A 6 -2.498 1.555 1.046 1.00 1.00 C ATOM 94 CE LYS A 6 -4.013 1.414 1.208 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.483 2.319 2.294 1.00 1.00 N ATOM 0 H LYS A 6 -1.428 0.739 4.310 1.00 1.00 H new ATOM 0 HA LYS A 6 0.737 -0.450 3.101 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.043 2.228 2.009 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.010 0.658 1.231 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.105 0.140 2.632 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.091 1.813 3.153 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.244 2.585 0.795 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.151 0.931 0.222 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.514 1.661 0.272 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.270 0.381 1.444 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.510 2.460 2.209 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.267 1.893 3.218 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.000 3.237 2.214 1.00 1.00 H new ATOM 109 N PRO A 7 2.630 1.482 2.808 1.00 1.00 N ATOM 110 CA PRO A 7 3.865 2.261 3.013 1.00 1.00 C ATOM 111 C PRO A 7 3.735 3.612 2.327 1.00 1.00 C ATOM 112 O PRO A 7 2.954 4.462 2.753 1.00 1.00 O ATOM 113 CB PRO A 7 4.888 1.377 2.314 1.00 1.00 C ATOM 114 CG PRO A 7 4.158 0.900 1.090 1.00 1.00 C ATOM 115 CD PRO A 7 2.656 0.864 1.467 1.00 1.00 C ATOM 0 HA PRO A 7 4.113 2.479 4.052 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.788 1.933 2.053 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.199 0.545 2.946 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.332 1.570 0.248 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.507 -0.088 0.789 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.049 1.422 0.755 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.270 -0.155 1.486 1.00 1.00 H new ATOM 123 N ARG A 8 4.463 3.786 1.231 1.00 1.00 N ATOM 124 CA ARG A 8 4.379 5.010 0.460 1.00 1.00 C ATOM 125 C ARG A 8 3.214 4.897 -0.505 1.00 1.00 C ATOM 126 O ARG A 8 2.338 4.053 -0.319 1.00 1.00 O ATOM 127 CB ARG A 8 5.691 5.246 -0.299 1.00 1.00 C ATOM 128 CG ARG A 8 5.922 4.120 -1.313 1.00 1.00 C ATOM 129 CD ARG A 8 7.260 4.339 -2.023 1.00 1.00 C ATOM 130 NE ARG A 8 8.359 4.216 -1.073 1.00 1.00 N ATOM 131 CZ ARG A 8 9.615 4.450 -1.440 1.00 1.00 C ATOM 132 NH1 ARG A 8 9.884 4.789 -2.673 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.580 4.337 -0.569 1.00 1.00 N ATOM 0 H ARG A 8 5.115 3.095 0.861 1.00 1.00 H new ATOM 0 HA ARG A 8 4.218 5.859 1.124 1.00 1.00 H new ATOM 0 HB2 ARG A 8 5.656 6.207 -0.812 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.524 5.290 0.403 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.920 3.155 -0.807 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.111 4.100 -2.041 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.379 3.610 -2.824 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.278 5.326 -2.485 1.00 1.00 H new ATOM 0 HE ARG A 8 8.161 3.946 -0.110 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.130 4.874 -3.355 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.848 4.968 -2.954 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.370 4.069 0.393 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.544 4.516 -0.850 1.00 1.00 H new ATOM 147 N ARG A 9 3.209 5.710 -1.551 1.00 1.00 N ATOM 148 CA ARG A 9 2.136 5.624 -2.526 1.00 1.00 C ATOM 149 C ARG A 9 2.180 4.225 -3.155 1.00 1.00 C ATOM 150 O ARG A 9 3.156 3.895 -3.828 1.00 1.00 O ATOM 151 CB ARG A 9 2.323 6.687 -3.620 1.00 1.00 C ATOM 152 CG ARG A 9 2.670 8.044 -2.992 1.00 1.00 C ATOM 153 CD ARG A 9 1.499 8.541 -2.140 1.00 1.00 C ATOM 154 NE ARG A 9 1.699 9.941 -1.781 1.00 1.00 N ATOM 155 CZ ARG A 9 0.829 10.585 -1.011 1.00 1.00 C ATOM 156 NH1 ARG A 9 -0.241 9.972 -0.583 1.00 1.00 N ATOM 157 NH2 ARG A 9 1.040 11.833 -0.689 1.00 1.00 N ATOM 0 H ARG A 9 3.917 6.419 -1.743 1.00 1.00 H new ATOM 0 HA ARG A 9 1.176 5.798 -2.040 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.116 6.381 -4.302 1.00 1.00 H new ATOM 0 HB3 ARG A 9 1.411 6.775 -4.211 1.00 1.00 H new ATOM 0 HG2 ARG A 9 3.565 7.951 -2.376 1.00 1.00 H new ATOM 0 HG3 ARG A 9 2.895 8.769 -3.774 1.00 1.00 H new ATOM 0 HD2 ARG A 9 0.565 8.429 -2.691 1.00 1.00 H new ATOM 0 HD3 ARG A 9 1.412 7.935 -1.238 1.00 1.00 H new ATOM 0 HE ARG A 9 2.522 10.434 -2.128 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -0.409 8.999 -0.840 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -0.910 10.466 0.008 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.873 12.314 -1.029 1.00 1.00 H new ATOM 0 HH22 ARG A 9 0.372 12.327 -0.098 1.00 1.00 H new ATOM 171 N PRO A 10 1.184 3.382 -2.949 1.00 1.00 N ATOM 172 CA PRO A 10 1.213 2.005 -3.519 1.00 1.00 C ATOM 173 C PRO A 10 1.541 2.010 -5.013 1.00 1.00 C ATOM 174 O PRO A 10 1.347 3.014 -5.698 1.00 1.00 O ATOM 175 CB PRO A 10 -0.197 1.450 -3.257 1.00 1.00 C ATOM 176 CG PRO A 10 -0.740 2.255 -2.117 1.00 1.00 C ATOM 177 CD PRO A 10 -0.053 3.624 -2.175 1.00 1.00 C ATOM 0 HA PRO A 10 1.992 1.394 -3.062 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.827 1.547 -4.141 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.161 0.390 -3.006 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.822 2.361 -2.200 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.540 1.762 -1.166 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -0.687 4.366 -2.660 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.170 3.999 -1.176 1.00 1.00 H new ATOM 185 N TYR A 11 2.054 0.885 -5.505 1.00 1.00 N ATOM 186 CA TYR A 11 2.421 0.766 -6.914 1.00 1.00 C ATOM 187 C TYR A 11 1.223 1.044 -7.818 1.00 1.00 C ATOM 188 O TYR A 11 0.644 0.126 -8.395 1.00 1.00 O ATOM 189 CB TYR A 11 2.958 -0.638 -7.195 1.00 1.00 C ATOM 190 CG TYR A 11 4.166 -0.897 -6.324 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.406 -0.348 -6.667 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.043 -1.687 -5.177 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.526 -0.586 -5.862 1.00 1.00 C ATOM 194 CE2 TYR A 11 5.163 -1.925 -4.370 1.00 1.00 C ATOM 195 CZ TYR A 11 6.403 -1.375 -4.712 1.00 1.00 C ATOM 196 OH TYR A 11 7.506 -1.610 -3.916 1.00 1.00 O ATOM 0 H TYR A 11 2.225 0.045 -4.951 1.00 1.00 H new ATOM 0 HA TYR A 11 3.194 1.505 -7.127 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.186 -1.381 -6.996 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.227 -0.733 -8.247 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.499 0.260 -7.554 1.00 1.00 H new ATOM 0 HD2 TYR A 11 3.086 -2.113 -4.914 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.483 -0.162 -6.127 1.00 1.00 H new ATOM 0 HE2 TYR A 11 5.069 -2.534 -3.483 1.00 1.00 H new ATOM 0 HH TYR A 11 7.248 -2.175 -3.158 1.00 1.00 H new ATOM 206 N ILE A 12 0.867 2.319 -7.941 1.00 1.00 N ATOM 207 CA ILE A 12 -0.256 2.715 -8.783 1.00 1.00 C ATOM 208 C ILE A 12 0.079 2.513 -10.260 1.00 1.00 C ATOM 209 O ILE A 12 -0.752 2.041 -11.037 1.00 1.00 O ATOM 210 CB ILE A 12 -0.597 4.189 -8.518 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.962 4.542 -9.154 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.499 5.084 -9.110 1.00 1.00 C ATOM 213 CD1 ILE A 12 -3.112 4.178 -8.199 1.00 1.00 C ATOM 0 H ILE A 12 1.338 3.092 -7.471 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.116 2.092 -8.540 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.657 4.353 -7.442 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.997 5.606 -9.386 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.080 4.006 -10.096 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.256 6.130 -8.921 1.00 1.00 H new ATOM 0 HG22 ILE A 12 1.455 4.844 -8.645 1.00 1.00 H new ATOM 0 HG23 ILE A 12 0.566 4.915 -10.185 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -4.065 4.433 -8.663 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -3.086 3.109 -7.989 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -3.001 4.734 -7.268 1.00 1.00 H new ATOM 225 N LEU A 13 1.305 2.878 -10.637 1.00 1.00 N ATOM 226 CA LEU A 13 1.761 2.743 -12.022 1.00 1.00 C ATOM 227 C LEU A 13 0.634 3.079 -12.999 1.00 1.00 C ATOM 228 O LEU A 13 0.151 2.167 -13.651 1.00 1.00 O ATOM 229 CB LEU A 13 2.263 1.312 -12.273 1.00 1.00 C ATOM 230 CG LEU A 13 3.701 1.161 -11.759 1.00 1.00 C ATOM 231 CD1 LEU A 13 3.759 1.545 -10.280 1.00 1.00 C ATOM 232 CD2 LEU A 13 4.146 -0.293 -11.923 1.00 1.00 C ATOM 233 OXT LEU A 13 0.272 4.241 -13.079 1.00 1.00 O ATOM 0 H LEU A 13 2.001 3.270 -10.002 1.00 1.00 H new ATOM 0 HA LEU A 13 2.579 3.445 -12.185 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.612 0.596 -11.771 1.00 1.00 H new ATOM 0 HB3 LEU A 13 2.224 1.086 -13.339 1.00 1.00 H new ATOM 0 HG LEU A 13 4.362 1.814 -12.329 1.00 1.00 H new ATOM 0 HD11 LEU A 13 4.781 1.437 -9.916 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.438 2.580 -10.160 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.100 0.892 -9.708 1.00 1.00 H new ATOM 0 HD21 LEU A 13 5.167 -0.404 -11.559 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.484 -0.943 -11.351 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.104 -0.570 -12.976 1.00 1.00 H new TER 245 LEU A 13