USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 40 HIS : no HD1:sc= -0.464 K(o=-0.46,f=-2.7) USER MOD Single : A 41 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.2!) USER MOD Single : A 44 GLN : amide:sc= -0.0467 X(o=-0.047,f=-0.056) USER MOD Single : A 45 HIS : no HE2:sc= -10.5! C(o=-10!,f=-13!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00211 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 13.522 -5.914 3.222 1.00 0.00 N ATOM 66 CA ILE A 37 12.367 -5.467 4.054 1.00 0.00 C ATOM 67 C ILE A 37 11.378 -4.668 3.201 1.00 0.00 C ATOM 68 O ILE A 37 10.308 -4.305 3.649 1.00 0.00 O ATOM 69 CB ILE A 37 12.980 -4.574 5.135 1.00 0.00 C ATOM 70 CG1 ILE A 37 13.384 -3.231 4.521 1.00 0.00 C ATOM 71 CG2 ILE A 37 14.216 -5.258 5.722 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.848 -2.281 5.628 1.00 0.00 C ATOM 0 HA ILE A 37 11.816 -6.306 4.479 1.00 0.00 H new ATOM 0 HB ILE A 37 12.248 -4.407 5.925 1.00 0.00 H new ATOM 0 HG12 ILE A 37 14.183 -3.377 3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.541 -2.796 3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 37 14.653 -4.622 6.492 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.929 -6.214 6.161 1.00 0.00 H new ATOM 0 HG23 ILE A 37 14.948 -5.426 4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.136 -1.325 5.190 1.00 0.00 H new ATOM 0 HD12 ILE A 37 13.036 -2.125 6.338 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.704 -2.715 6.145 1.00 0.00 H new ATOM 84 N TRP A 38 11.731 -4.385 1.978 1.00 0.00 N ATOM 85 CA TRP A 38 10.814 -3.603 1.101 1.00 0.00 C ATOM 86 C TRP A 38 9.502 -4.362 0.887 1.00 0.00 C ATOM 87 O TRP A 38 8.457 -3.772 0.703 1.00 0.00 O ATOM 88 CB TRP A 38 11.569 -3.448 -0.219 1.00 0.00 C ATOM 89 CG TRP A 38 10.643 -2.936 -1.278 1.00 0.00 C ATOM 90 CD1 TRP A 38 10.724 -3.252 -2.590 1.00 0.00 C ATOM 91 CD2 TRP A 38 9.508 -2.027 -1.145 1.00 0.00 C ATOM 92 NE1 TRP A 38 9.713 -2.599 -3.272 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.937 -1.833 -2.426 1.00 0.00 C ATOM 94 CE3 TRP A 38 8.922 -1.359 -0.053 1.00 0.00 C ATOM 95 CZ2 TRP A 38 7.829 -1.007 -2.616 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.806 -0.528 -0.242 1.00 0.00 C ATOM 97 CH2 TRP A 38 7.261 -0.351 -1.521 1.00 0.00 C ATOM 0 H TRP A 38 12.614 -4.661 1.548 1.00 0.00 H new ATOM 0 HA TRP A 38 10.550 -2.639 1.536 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.405 -2.760 -0.091 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.988 -4.407 -0.523 1.00 0.00 H new ATOM 0 HD1 TRP A 38 11.459 -3.908 -3.034 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.560 -2.674 -4.278 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.334 -1.487 0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 7.413 -0.875 -3.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.365 -0.022 0.604 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.404 0.291 -1.660 1.00 0.00 H new ATOM 108 N LEU A 39 9.547 -5.665 0.910 1.00 0.00 N ATOM 109 CA LEU A 39 8.298 -6.453 0.706 1.00 0.00 C ATOM 110 C LEU A 39 7.363 -6.284 1.905 1.00 0.00 C ATOM 111 O LEU A 39 6.155 -6.298 1.771 1.00 0.00 O ATOM 112 CB LEU A 39 8.757 -7.905 0.582 1.00 0.00 C ATOM 113 CG LEU A 39 9.680 -8.043 -0.632 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.010 -9.521 -0.857 1.00 0.00 C ATOM 115 CD2 LEU A 39 8.978 -7.484 -1.872 1.00 0.00 C ATOM 0 H LEU A 39 10.391 -6.217 1.061 1.00 0.00 H new ATOM 0 HA LEU A 39 7.745 -6.126 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.280 -8.211 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.895 -8.563 0.474 1.00 0.00 H new ATOM 0 HG LEU A 39 10.601 -7.488 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.667 -9.620 -1.721 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.509 -9.921 0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.089 -10.076 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.634 -7.582 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.057 -8.040 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.742 -6.432 -1.713 1.00 0.00 H new ATOM 127 N HIS A 40 7.911 -6.122 3.077 1.00 0.00 N ATOM 128 CA HIS A 40 7.051 -5.949 4.284 1.00 0.00 C ATOM 129 C HIS A 40 6.228 -4.664 4.163 1.00 0.00 C ATOM 130 O HIS A 40 5.062 -4.629 4.502 1.00 0.00 O ATOM 131 CB HIS A 40 8.027 -5.858 5.457 1.00 0.00 C ATOM 132 CG HIS A 40 8.669 -7.200 5.681 1.00 0.00 C ATOM 133 ND1 HIS A 40 9.760 -7.632 4.942 1.00 0.00 N ATOM 134 CD2 HIS A 40 8.386 -8.217 6.559 1.00 0.00 C ATOM 135 CE1 HIS A 40 10.090 -8.858 5.385 1.00 0.00 C ATOM 136 NE2 HIS A 40 9.285 -9.263 6.371 1.00 0.00 N ATOM 0 H HIS A 40 8.916 -6.102 3.253 1.00 0.00 H new ATOM 0 HA HIS A 40 6.343 -6.768 4.410 1.00 0.00 H new ATOM 0 HB2 HIS A 40 8.790 -5.108 5.251 1.00 0.00 H new ATOM 0 HB3 HIS A 40 7.501 -5.540 6.357 1.00 0.00 H new ATOM 0 HD2 HIS A 40 7.587 -8.207 7.285 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.907 -9.444 4.991 1.00 0.00 H new ATOM 0 HE2 HIS A 40 9.321 -10.148 6.877 1.00 0.00 H new ATOM 144 N ASN A 41 6.825 -3.608 3.680 1.00 0.00 N ATOM 145 CA ASN A 41 6.072 -2.329 3.536 1.00 0.00 C ATOM 146 C ASN A 41 4.850 -2.540 2.641 1.00 0.00 C ATOM 147 O ASN A 41 3.755 -2.118 2.956 1.00 0.00 O ATOM 148 CB ASN A 41 7.058 -1.364 2.875 1.00 0.00 C ATOM 149 CG ASN A 41 6.624 0.078 3.148 1.00 0.00 C ATOM 150 OD1 ASN A 41 5.585 0.311 3.733 1.00 0.00 O ATOM 151 ND2 ASN A 41 7.380 1.062 2.743 1.00 0.00 N ATOM 0 H ASN A 41 7.799 -3.575 3.380 1.00 0.00 H new ATOM 0 HA ASN A 41 5.708 -1.950 4.491 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.063 -1.532 3.263 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.096 -1.546 1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.098 2.027 2.918 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.252 0.866 2.252 1.00 0.00 H new ATOM 158 N LEU A 42 5.034 -3.191 1.526 1.00 0.00 N ATOM 159 CA LEU A 42 3.889 -3.435 0.603 1.00 0.00 C ATOM 160 C LEU A 42 2.700 -4.017 1.371 1.00 0.00 C ATOM 161 O LEU A 42 1.566 -3.642 1.155 1.00 0.00 O ATOM 162 CB LEU A 42 4.415 -4.449 -0.412 1.00 0.00 C ATOM 163 CG LEU A 42 3.370 -4.661 -1.506 1.00 0.00 C ATOM 164 CD1 LEU A 42 3.306 -3.419 -2.398 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.755 -5.877 -2.351 1.00 0.00 C ATOM 0 H LEU A 42 5.930 -3.566 1.213 1.00 0.00 H new ATOM 0 HA LEU A 42 3.540 -2.518 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.348 -4.092 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.636 -5.395 0.083 1.00 0.00 H new ATOM 0 HG LEU A 42 2.395 -4.831 -1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.561 -3.570 -3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.031 -2.553 -1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.281 -3.249 -2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.009 -6.028 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.730 -5.708 -2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.800 -6.762 -1.716 1.00 0.00 H new ATOM 177 N GLY A 43 2.951 -4.933 2.263 1.00 0.00 N ATOM 178 CA GLY A 43 1.835 -5.541 3.039 1.00 0.00 C ATOM 179 C GLY A 43 0.971 -4.438 3.656 1.00 0.00 C ATOM 180 O GLY A 43 -0.174 -4.652 3.997 1.00 0.00 O ATOM 0 H GLY A 43 3.881 -5.287 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.228 -6.170 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.234 -6.185 3.823 1.00 0.00 H new ATOM 184 N GLN A 44 1.511 -3.261 3.811 1.00 0.00 N ATOM 185 CA GLN A 44 0.717 -2.154 4.417 1.00 0.00 C ATOM 186 C GLN A 44 -0.374 -1.670 3.453 1.00 0.00 C ATOM 187 O GLN A 44 -1.423 -1.225 3.871 1.00 0.00 O ATOM 188 CB GLN A 44 1.729 -1.040 4.691 1.00 0.00 C ATOM 189 CG GLN A 44 1.041 0.091 5.458 1.00 0.00 C ATOM 190 CD GLN A 44 0.797 -0.344 6.904 1.00 0.00 C ATOM 191 OE1 GLN A 44 1.728 -0.624 7.633 1.00 0.00 O ATOM 192 NE2 GLN A 44 -0.427 -0.416 7.354 1.00 0.00 N ATOM 0 H GLN A 44 2.465 -3.018 3.545 1.00 0.00 H new ATOM 0 HA GLN A 44 0.205 -2.473 5.325 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.568 -1.429 5.269 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.136 -0.663 3.752 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.660 0.988 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.095 0.346 4.980 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.210 -0.181 6.743 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.600 -0.707 8.316 1.00 0.00 H new ATOM 201 N HIS A 45 -0.141 -1.751 2.170 1.00 0.00 N ATOM 202 CA HIS A 45 -1.181 -1.290 1.202 1.00 0.00 C ATOM 203 C HIS A 45 -2.339 -2.293 1.161 1.00 0.00 C ATOM 204 O HIS A 45 -3.495 -1.926 1.235 1.00 0.00 O ATOM 205 CB HIS A 45 -0.462 -1.189 -0.155 1.00 0.00 C ATOM 206 CG HIS A 45 -0.520 -2.504 -0.891 1.00 0.00 C ATOM 207 ND1 HIS A 45 0.590 -3.322 -1.037 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.547 -3.148 -1.536 1.00 0.00 C ATOM 209 CE1 HIS A 45 0.207 -4.401 -1.746 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.086 -4.344 -2.076 1.00 0.00 N ATOM 0 H HIS A 45 0.716 -2.113 1.752 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.617 -0.331 1.480 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.924 -0.408 -0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.577 -0.899 -0.000 1.00 0.00 H new ATOM 0 HD1 HIS A 45 1.526 -3.140 -0.674 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.560 -2.781 -1.612 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.865 -5.214 -2.015 1.00 0.00 H new ATOM 218 N ILE A 46 -2.036 -3.558 1.056 1.00 0.00 N ATOM 219 CA ILE A 46 -3.121 -4.580 1.026 1.00 0.00 C ATOM 220 C ILE A 46 -3.930 -4.512 2.322 1.00 0.00 C ATOM 221 O ILE A 46 -5.138 -4.644 2.323 1.00 0.00 O ATOM 222 CB ILE A 46 -2.401 -5.926 0.916 1.00 0.00 C ATOM 223 CG1 ILE A 46 -3.427 -7.059 0.948 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.434 -6.088 2.091 1.00 0.00 C ATOM 225 CD1 ILE A 46 -2.853 -8.283 0.232 1.00 0.00 C ATOM 0 H ILE A 46 -1.088 -3.927 0.990 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.815 -4.425 0.200 1.00 0.00 H new ATOM 0 HB ILE A 46 -1.846 -5.961 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.676 -7.310 1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.351 -6.742 0.465 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -0.922 -7.047 2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.700 -5.282 2.072 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.990 -6.050 3.028 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.583 -9.092 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.626 -8.026 -0.803 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.940 -8.604 0.735 1.00 0.00 H new ATOM 237 N TYR A 47 -3.267 -4.301 3.426 1.00 0.00 N ATOM 238 CA TYR A 47 -3.988 -4.218 4.726 1.00 0.00 C ATOM 239 C TYR A 47 -5.077 -3.147 4.656 1.00 0.00 C ATOM 240 O TYR A 47 -6.166 -3.316 5.167 1.00 0.00 O ATOM 241 CB TYR A 47 -2.916 -3.826 5.743 1.00 0.00 C ATOM 242 CG TYR A 47 -3.499 -3.887 7.133 1.00 0.00 C ATOM 243 CD1 TYR A 47 -3.507 -5.098 7.836 1.00 0.00 C ATOM 244 CD2 TYR A 47 -4.034 -2.734 7.717 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.053 -5.155 9.123 1.00 0.00 C ATOM 246 CE2 TYR A 47 -4.579 -2.791 9.005 1.00 0.00 C ATOM 247 CZ TYR A 47 -4.588 -4.002 9.708 1.00 0.00 C ATOM 248 OH TYR A 47 -5.128 -4.058 10.976 1.00 0.00 O ATOM 0 H TYR A 47 -2.256 -4.182 3.483 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.480 -5.154 4.990 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.062 -4.498 5.665 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.550 -2.821 5.534 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.092 -5.987 7.385 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.027 -1.800 7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.062 -6.089 9.665 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.992 -1.901 9.456 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.454 -3.170 11.232 1.00 0.00 H new ATOM 258 N GLU A 48 -4.788 -2.048 4.022 1.00 0.00 N ATOM 259 CA GLU A 48 -5.798 -0.959 3.909 1.00 0.00 C ATOM 260 C GLU A 48 -7.042 -1.477 3.185 1.00 0.00 C ATOM 261 O GLU A 48 -8.152 -1.073 3.469 1.00 0.00 O ATOM 262 CB GLU A 48 -5.110 0.128 3.084 1.00 0.00 C ATOM 263 CG GLU A 48 -5.699 1.494 3.439 1.00 0.00 C ATOM 264 CD GLU A 48 -5.226 2.531 2.418 1.00 0.00 C ATOM 265 OE1 GLU A 48 -4.237 2.270 1.753 1.00 0.00 O ATOM 266 OE2 GLU A 48 -5.861 3.569 2.318 1.00 0.00 O ATOM 0 H GLU A 48 -3.892 -1.855 3.575 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.124 -0.588 4.880 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.038 0.122 3.279 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.242 -0.071 2.020 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.788 1.443 3.444 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.389 1.787 4.442 1.00 0.00 H new ATOM 273 N THR A 49 -6.862 -2.371 2.253 1.00 0.00 N ATOM 274 CA THR A 49 -8.031 -2.920 1.510 1.00 0.00 C ATOM 275 C THR A 49 -9.023 -3.554 2.490 1.00 0.00 C ATOM 276 O THR A 49 -10.222 -3.500 2.299 1.00 0.00 O ATOM 277 CB THR A 49 -7.444 -3.979 0.578 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.435 -3.386 -0.229 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.548 -4.546 -0.315 1.00 0.00 C ATOM 0 H THR A 49 -5.955 -2.746 1.973 1.00 0.00 H new ATOM 0 HA THR A 49 -8.574 -2.151 0.960 1.00 0.00 H new ATOM 0 HB THR A 49 -7.011 -4.786 1.169 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.055 -4.063 -0.827 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.127 -5.301 -0.979 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.321 -4.999 0.306 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.984 -3.743 -0.909 1.00 0.00 H new ATOM 287 N TYR A 50 -8.531 -4.150 3.542 1.00 0.00 N ATOM 288 CA TYR A 50 -9.448 -4.780 4.537 1.00 0.00 C ATOM 289 C TYR A 50 -10.190 -3.698 5.321 1.00 0.00 C ATOM 290 O TYR A 50 -11.372 -3.805 5.582 1.00 0.00 O ATOM 291 CB TYR A 50 -8.540 -5.579 5.472 1.00 0.00 C ATOM 292 CG TYR A 50 -7.946 -6.751 4.729 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.688 -7.928 4.570 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.654 -6.661 4.201 1.00 0.00 C ATOM 295 CE1 TYR A 50 -8.135 -9.015 3.882 1.00 0.00 C ATOM 296 CE2 TYR A 50 -6.101 -7.748 3.514 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.841 -8.925 3.354 1.00 0.00 C ATOM 298 OH TYR A 50 -6.296 -9.996 2.677 1.00 0.00 O ATOM 0 H TYR A 50 -7.537 -4.228 3.756 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.199 -5.411 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.745 -4.940 5.856 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.109 -5.932 6.332 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.686 -7.997 4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.083 -5.753 4.323 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.707 -9.923 3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.103 -7.678 3.107 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.392 -9.767 2.375 1.00 0.00 H new