USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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+ 164:sc= 0 (180deg=-0.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.207 8.125 6.072 1.00 0.00 N ATOM 2 CA GLU A 1 4.838 8.666 4.839 1.00 0.00 C ATOM 3 C GLU A 1 5.908 7.718 4.306 1.00 0.00 C ATOM 4 O GLU A 1 6.754 7.236 5.059 1.00 0.00 O ATOM 5 CB GLU A 1 5.453 10.028 5.164 1.00 0.00 C ATOM 6 CG GLU A 1 6.310 10.025 6.419 1.00 0.00 C ATOM 7 CD GLU A 1 7.483 10.982 6.327 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.262 12.158 5.970 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.621 10.555 6.612 1.00 0.00 O ATOM 0 H1 GLU A 1 3.692 8.885 6.561 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.544 7.365 5.818 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.943 7.746 6.701 1.00 0.00 H new ATOM 0 HA GLU A 1 4.078 8.772 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.061 10.353 4.320 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.654 10.759 5.282 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.693 10.294 7.276 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.682 9.016 6.598 1.00 0.00 H new ATOM 18 N LEU A 2 5.863 7.456 3.004 1.00 0.00 N ATOM 19 CA LEU A 2 6.829 6.566 2.371 1.00 0.00 C ATOM 20 C LEU A 2 6.755 5.167 2.975 1.00 0.00 C ATOM 21 O LEU A 2 7.780 4.532 3.226 1.00 0.00 O ATOM 22 CB LEU A 2 8.245 7.129 2.518 1.00 0.00 C ATOM 23 CG LEU A 2 9.094 7.088 1.246 1.00 0.00 C ATOM 24 CD1 LEU A 2 10.209 8.120 1.316 1.00 0.00 C ATOM 25 CD2 LEU A 2 9.667 5.695 1.032 1.00 0.00 C ATOM 0 H LEU A 2 5.169 7.847 2.367 1.00 0.00 H new ATOM 0 HA LEU A 2 6.584 6.496 1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.175 8.163 2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.762 6.572 3.299 1.00 0.00 H new ATOM 0 HG LEU A 2 8.455 7.330 0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.803 8.077 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.777 9.115 1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.847 7.909 2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.268 5.685 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.292 5.424 1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.852 4.977 0.937 1.00 0.00 H new ATOM 37 N LEU A 3 5.536 4.691 3.207 1.00 0.00 N ATOM 38 CA LEU A 3 5.329 3.367 3.781 1.00 0.00 C ATOM 39 C LEU A 3 5.627 2.278 2.756 1.00 0.00 C ATOM 40 O LEU A 3 5.047 2.258 1.670 1.00 0.00 O ATOM 41 CB LEU A 3 3.893 3.227 4.290 1.00 0.00 C ATOM 42 CG LEU A 3 3.535 4.126 5.474 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.028 4.307 5.569 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.087 3.547 6.767 1.00 0.00 C ATOM 0 H LEU A 3 4.677 5.203 3.006 1.00 0.00 H new ATOM 0 HA LEU A 3 6.016 3.250 4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.210 3.444 3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.725 2.189 4.578 1.00 0.00 H new ATOM 0 HG LEU A 3 3.988 5.104 5.314 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.791 4.949 6.417 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.658 4.766 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.553 3.336 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.823 4.199 7.600 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.662 2.557 6.933 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.172 3.469 6.697 1.00 0.00 H new ATOM 56 N GLU A 4 6.534 1.374 3.107 1.00 0.00 N ATOM 57 CA GLU A 4 6.910 0.281 2.217 1.00 0.00 C ATOM 58 C GLU A 4 5.837 -0.805 2.196 1.00 0.00 C ATOM 59 O GLU A 4 5.739 -1.574 1.240 1.00 0.00 O ATOM 60 CB GLU A 4 8.249 -0.318 2.650 1.00 0.00 C ATOM 61 CG GLU A 4 9.442 0.568 2.333 1.00 0.00 C ATOM 62 CD GLU A 4 10.766 -0.111 2.623 1.00 0.00 C ATOM 63 OE1 GLU A 4 10.883 -1.324 2.352 1.00 0.00 O ATOM 64 OE2 GLU A 4 11.687 0.571 3.121 1.00 0.00 O ATOM 0 H GLU A 4 7.023 1.376 4.002 1.00 0.00 H new ATOM 0 HA GLU A 4 7.007 0.686 1.210 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.223 -0.508 3.723 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.382 -1.282 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.408 0.855 1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.373 1.486 2.917 1.00 0.00 H new ATOM 71 N LEU A 5 5.033 -0.864 3.255 1.00 0.00 N ATOM 72 CA LEU A 5 3.970 -1.858 3.352 1.00 0.00 C ATOM 73 C LEU A 5 2.680 -1.369 2.694 1.00 0.00 C ATOM 74 O LEU A 5 1.628 -1.993 2.837 1.00 0.00 O ATOM 75 CB LEU A 5 3.709 -2.209 4.816 1.00 0.00 C ATOM 76 CG LEU A 5 3.062 -1.089 5.621 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.810 -1.585 6.329 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.049 -0.502 6.620 1.00 0.00 C ATOM 0 H LEU A 5 5.098 -0.236 4.056 1.00 0.00 H new ATOM 0 HA LEU A 5 4.300 -2.750 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.067 -3.089 4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.654 -2.481 5.287 1.00 0.00 H new ATOM 0 HG LEU A 5 2.770 -0.300 4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.366 -0.768 6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.093 -1.946 5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.073 -2.397 7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.565 0.296 7.183 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.380 -1.282 7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.910 -0.099 6.087 1.00 0.00 H new ATOM 90 N ASP A 6 2.762 -0.254 1.971 1.00 0.00 N ATOM 91 CA ASP A 6 1.596 0.304 1.295 1.00 0.00 C ATOM 92 C ASP A 6 1.411 -0.306 -0.095 1.00 0.00 C ATOM 93 O ASP A 6 0.584 0.159 -0.879 1.00 0.00 O ATOM 94 CB ASP A 6 1.729 1.824 1.181 1.00 0.00 C ATOM 95 CG ASP A 6 1.013 2.552 2.302 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.314 2.269 3.481 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.151 3.404 2.001 1.00 0.00 O ATOM 0 H ASP A 6 3.622 0.279 1.839 1.00 0.00 H new ATOM 0 HA ASP A 6 0.717 0.061 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.785 2.095 1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.325 2.151 0.223 1.00 0.00 H new ATOM 102 N LYS A 7 2.184 -1.347 -0.399 1.00 0.00 N ATOM 103 CA LYS A 7 2.098 -2.010 -1.693 1.00 0.00 C ATOM 104 C LYS A 7 0.785 -2.773 -1.848 1.00 0.00 C ATOM 105 O LYS A 7 0.439 -3.213 -2.944 1.00 0.00 O ATOM 106 CB LYS A 7 3.278 -2.964 -1.872 1.00 0.00 C ATOM 107 CG LYS A 7 3.497 -3.385 -3.312 1.00 0.00 C ATOM 108 CD LYS A 7 4.035 -4.803 -3.404 1.00 0.00 C ATOM 109 CE LYS A 7 2.934 -5.796 -3.742 1.00 0.00 C ATOM 110 NZ LYS A 7 2.923 -6.141 -5.190 1.00 0.00 N ATOM 0 H LYS A 7 2.876 -1.747 0.235 1.00 0.00 H new ATOM 0 HA LYS A 7 2.131 -1.240 -2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.183 -2.485 -1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.114 -3.852 -1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.557 -3.316 -3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.195 -2.698 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.814 -4.849 -4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.498 -5.080 -2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.070 -6.703 -3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.968 -5.376 -3.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.158 -6.820 -5.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.767 -5.279 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.836 -6.565 -5.453 1.00 0.00 H new ATOM 124 N TRP A 8 0.061 -2.927 -0.747 1.00 0.00 N ATOM 125 CA TRP A 8 -1.213 -3.638 -0.763 1.00 0.00 C ATOM 126 C TRP A 8 -2.321 -2.785 -1.380 1.00 0.00 C ATOM 127 O TRP A 8 -3.435 -3.263 -1.595 1.00 0.00 O ATOM 128 CB TRP A 8 -1.603 -4.056 0.658 1.00 0.00 C ATOM 129 CG TRP A 8 -1.364 -5.509 0.936 1.00 0.00 C ATOM 130 CD1 TRP A 8 -2.187 -6.360 1.614 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.223 -6.280 0.543 1.00 0.00 C ATOM 132 NE1 TRP A 8 -1.629 -7.614 1.666 1.00 0.00 N ATOM 133 CE2 TRP A 8 -0.423 -7.591 1.016 1.00 0.00 C ATOM 134 CE3 TRP A 8 0.948 -5.991 -0.164 1.00 0.00 C ATOM 135 CZ2 TRP A 8 0.504 -8.609 0.805 1.00 0.00 C ATOM 136 CZ3 TRP A 8 1.867 -7.002 -0.373 1.00 0.00 C ATOM 137 CH2 TRP A 8 1.640 -8.297 0.110 1.00 0.00 C ATOM 0 H TRP A 8 0.333 -2.570 0.169 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.090 -4.528 -1.380 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.037 -3.459 1.373 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.657 -3.831 0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.138 -6.087 2.047 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.045 -8.430 2.115 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.131 -4.995 -0.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.332 -9.608 1.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.775 -6.790 -0.918 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.377 -9.065 -0.070 1.00 0.00 H new ATOM 148 N ALA A 9 -2.011 -1.523 -1.664 1.00 0.00 N ATOM 149 CA ALA A 9 -2.984 -0.610 -2.257 1.00 0.00 C ATOM 150 C ALA A 9 -2.985 -0.697 -3.783 1.00 0.00 C ATOM 151 O ALA A 9 -3.462 0.214 -4.461 1.00 0.00 O ATOM 152 CB ALA A 9 -2.703 0.817 -1.811 1.00 0.00 C ATOM 0 H ALA A 9 -1.094 -1.109 -1.493 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.973 -0.908 -1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.435 1.489 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.771 0.879 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.701 1.107 -2.129 1.00 0.00 H new ATOM 158 N SER A 10 -2.451 -1.790 -4.323 1.00 0.00 N ATOM 159 CA SER A 10 -2.398 -1.977 -5.769 1.00 0.00 C ATOM 160 C SER A 10 -3.722 -2.514 -6.314 1.00 0.00 C ATOM 161 O SER A 10 -3.852 -2.756 -7.514 1.00 0.00 O ATOM 162 CB SER A 10 -1.260 -2.932 -6.138 1.00 0.00 C ATOM 163 OG SER A 10 -0.616 -2.522 -7.332 1.00 0.00 O ATOM 0 H SER A 10 -2.050 -2.557 -3.782 1.00 0.00 H new ATOM 0 HA SER A 10 -2.215 -1.003 -6.222 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.535 -2.970 -5.325 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.654 -3.941 -6.262 1.00 0.00 H new ATOM 0 HG SER A 10 0.108 -3.148 -7.545 1.00 0.00 H new ATOM 169 N LEU A 11 -4.703 -2.700 -5.431 1.00 0.00 N ATOM 170 CA LEU A 11 -6.010 -3.207 -5.837 1.00 0.00 C ATOM 171 C LEU A 11 -6.942 -2.076 -6.275 1.00 0.00 C ATOM 172 O LEU A 11 -8.157 -2.260 -6.346 1.00 0.00 O ATOM 173 CB LEU A 11 -6.648 -3.998 -4.694 1.00 0.00 C ATOM 174 CG LEU A 11 -7.117 -3.148 -3.515 1.00 0.00 C ATOM 175 CD1 LEU A 11 -8.535 -3.521 -3.111 1.00 0.00 C ATOM 176 CD2 LEU A 11 -6.167 -3.294 -2.335 1.00 0.00 C ATOM 0 H LEU A 11 -4.616 -2.507 -4.433 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.859 -3.866 -6.692 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.500 -4.554 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.928 -4.732 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.116 -2.104 -3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.848 -2.903 -2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.208 -3.357 -3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.566 -4.571 -2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.520 -2.680 -1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.131 -4.338 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.169 -2.968 -2.629 1.00 0.00 H new ATOM 188 N TRP A 12 -6.373 -0.908 -6.567 1.00 0.00 N ATOM 189 CA TRP A 12 -7.164 0.241 -6.994 1.00 0.00 C ATOM 190 C TRP A 12 -8.107 0.694 -5.883 1.00 0.00 C ATOM 191 O TRP A 12 -9.195 1.207 -6.147 1.00 0.00 O ATOM 192 CB TRP A 12 -7.963 -0.101 -8.254 1.00 0.00 C ATOM 193 CG TRP A 12 -7.333 0.412 -9.513 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.610 -0.308 -10.420 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.370 1.757 -10.004 1.00 0.00 C ATOM 196 NE1 TRP A 12 -6.195 0.507 -11.445 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.649 1.779 -11.213 1.00 0.00 C ATOM 198 CE3 TRP A 12 -7.943 2.944 -9.540 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.486 2.942 -11.962 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -7.781 4.098 -10.284 1.00 0.00 C ATOM 201 CH2 TRP A 12 -7.058 4.089 -11.483 1.00 0.00 C ATOM 0 H TRP A 12 -5.369 -0.734 -6.515 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.480 1.059 -7.220 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.071 -1.183 -8.325 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.967 0.314 -8.163 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.396 -1.364 -10.343 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.639 0.213 -12.248 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.503 2.960 -8.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.929 2.939 -12.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.219 5.021 -9.935 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.949 5.007 -12.042 1.00 0.00 H new ATOM 212 N ASN A 13 -7.682 0.501 -4.638 1.00 0.00 N ATOM 213 CA ASN A 13 -8.488 0.890 -3.486 1.00 0.00 C ATOM 214 C ASN A 13 -8.381 2.390 -3.229 1.00 0.00 C ATOM 215 O ASN A 13 -7.289 2.844 -2.827 1.00 0.00 O ATOM 216 CB ASN A 13 -8.046 0.115 -2.244 1.00 0.00 C ATOM 217 CG ASN A 13 -8.974 0.336 -1.065 1.00 0.00 C ATOM 218 OD1 ASN A 13 -10.105 0.794 -1.228 1.00 0.00 O ATOM 219 ND2 ASN A 13 -8.499 0.011 0.131 1.00 0.00 N ATOM 220 OXT ASN A 13 -9.389 3.098 -3.433 1.00 0.00 O ATOM 0 H ASN A 13 -6.785 0.078 -4.401 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.529 0.651 -3.704 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.007 -0.949 -2.478 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.036 0.419 -1.970 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.078 0.138 0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.555 -0.366 0.220 1.00 0.00 H new TER 227 ASN A 13