USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 Set 1.1: A1490 MET CE :methyl 168:sc= -11.1! (180deg=-12.9!) USER MOD Set 1.2: A1498 TYR OH : rot 180:sc= 0 USER MOD Single : A1491 THR OG1 : rot 180:sc= -0.0731 USER MOD Single : A1494 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A1495 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1496 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A1497 TYR OH : rot 180:sc= 0 USER MOD Single : A1499 ASN : amide:sc= -3.09 K(o=-3.1,f=-11!) USER MOD Single : A1501 MET CE :methyl 159:sc= -9.3! (180deg=-12.2!) USER MOD Single : A1502 LYS NZ :NH3+ 143:sc= 0 (180deg=-0.259) USER MOD ----------------------------------------------------------------- ATOM 62 N MET A1490 6.741 -0.362 2.674 1.00 0.00 N ATOM 63 CA MET A1490 5.775 -0.026 1.602 1.00 0.00 C ATOM 64 C MET A1490 6.316 1.184 0.839 1.00 0.00 C ATOM 65 O MET A1490 7.507 1.435 0.833 1.00 0.00 O ATOM 66 CB MET A1490 4.415 0.303 2.230 1.00 0.00 C ATOM 67 CG MET A1490 3.978 -0.842 3.147 1.00 0.00 C ATOM 68 SD MET A1490 2.366 -0.449 3.874 1.00 0.00 S ATOM 69 CE MET A1490 1.464 -0.221 2.321 1.00 0.00 C ATOM 0 HA MET A1490 5.647 -0.865 0.919 1.00 0.00 H new ATOM 0 HB2 MET A1490 4.481 1.231 2.798 1.00 0.00 H new ATOM 0 HB3 MET A1490 3.671 0.460 1.449 1.00 0.00 H new ATOM 0 HG2 MET A1490 3.917 -1.772 2.582 1.00 0.00 H new ATOM 0 HG3 MET A1490 4.717 -0.995 3.934 1.00 0.00 H new ATOM 0 HE1 MET A1490 0.394 -0.179 2.525 1.00 0.00 H new ATOM 0 HE2 MET A1490 1.781 0.709 1.850 1.00 0.00 H new ATOM 0 HE3 MET A1490 1.674 -1.056 1.653 1.00 0.00 H new ATOM 79 N THR A1491 5.463 1.928 0.189 1.00 0.00 N ATOM 80 CA THR A1491 5.933 3.117 -0.581 1.00 0.00 C ATOM 81 C THR A1491 4.826 4.172 -0.608 1.00 0.00 C ATOM 82 O THR A1491 3.821 4.046 0.066 1.00 0.00 O ATOM 83 CB THR A1491 6.278 2.692 -2.015 1.00 0.00 C ATOM 84 OG1 THR A1491 5.083 2.385 -2.716 1.00 0.00 O ATOM 85 CG2 THR A1491 7.187 1.458 -1.984 1.00 0.00 C ATOM 0 H THR A1491 4.457 1.764 0.157 1.00 0.00 H new ATOM 0 HA THR A1491 6.820 3.535 -0.106 1.00 0.00 H new ATOM 0 HB THR A1491 6.797 3.507 -2.519 1.00 0.00 H new ATOM 0 HG1 THR A1491 5.301 2.115 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A1491 7.430 1.159 -3.004 1.00 0.00 H new ATOM 0 HG22 THR A1491 8.105 1.696 -1.447 1.00 0.00 H new ATOM 0 HG23 THR A1491 6.673 0.640 -1.479 1.00 0.00 H new ATOM 90 N GLU A1492 5.007 5.212 -1.381 1.00 0.00 N ATOM 91 CA GLU A1492 3.972 6.284 -1.456 1.00 0.00 C ATOM 92 C GLU A1492 2.700 5.728 -2.103 1.00 0.00 C ATOM 93 O GLU A1492 1.608 6.196 -1.841 1.00 0.00 O ATOM 94 CB GLU A1492 4.503 7.447 -2.297 1.00 0.00 C ATOM 95 CG GLU A1492 5.624 8.157 -1.535 1.00 0.00 C ATOM 96 CD GLU A1492 6.092 9.375 -2.333 1.00 0.00 C ATOM 97 OE1 GLU A1492 6.294 9.233 -3.528 1.00 0.00 O ATOM 98 OE2 GLU A1492 6.241 10.427 -1.737 1.00 0.00 O ATOM 0 H GLU A1492 5.830 5.364 -1.965 1.00 0.00 H new ATOM 0 HA GLU A1492 3.743 6.635 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A1492 4.875 7.078 -3.253 1.00 0.00 H new ATOM 0 HB3 GLU A1492 3.698 8.148 -2.517 1.00 0.00 H new ATOM 0 HG2 GLU A1492 5.270 8.467 -0.552 1.00 0.00 H new ATOM 0 HG3 GLU A1492 6.457 7.473 -1.373 1.00 0.00 H new ATOM 105 N GLU A1493 2.837 4.738 -2.950 1.00 0.00 N ATOM 106 CA GLU A1493 1.644 4.153 -3.624 1.00 0.00 C ATOM 107 C GLU A1493 1.044 3.043 -2.755 1.00 0.00 C ATOM 108 O GLU A1493 -0.109 3.097 -2.381 1.00 0.00 O ATOM 109 CB GLU A1493 2.059 3.572 -4.978 1.00 0.00 C ATOM 110 CG GLU A1493 1.819 4.611 -6.077 1.00 0.00 C ATOM 111 CD GLU A1493 1.390 3.905 -7.364 1.00 0.00 C ATOM 112 OE1 GLU A1493 2.176 3.128 -7.881 1.00 0.00 O ATOM 113 OE2 GLU A1493 0.283 4.152 -7.811 1.00 0.00 O ATOM 0 H GLU A1493 3.728 4.311 -3.202 1.00 0.00 H new ATOM 0 HA GLU A1493 0.898 4.934 -3.772 1.00 0.00 H new ATOM 0 HB2 GLU A1493 3.111 3.287 -4.956 1.00 0.00 H new ATOM 0 HB3 GLU A1493 1.488 2.667 -5.188 1.00 0.00 H new ATOM 0 HG2 GLU A1493 1.050 5.316 -5.763 1.00 0.00 H new ATOM 0 HG3 GLU A1493 2.728 5.187 -6.252 1.00 0.00 H new ATOM 120 N GLN A1494 1.819 2.035 -2.439 1.00 0.00 N ATOM 121 CA GLN A1494 1.306 0.901 -1.602 1.00 0.00 C ATOM 122 C GLN A1494 0.714 1.424 -0.284 1.00 0.00 C ATOM 123 O GLN A1494 -0.133 0.788 0.316 1.00 0.00 O ATOM 124 CB GLN A1494 2.465 -0.050 -1.286 1.00 0.00 C ATOM 125 CG GLN A1494 3.153 -0.476 -2.588 1.00 0.00 C ATOM 126 CD GLN A1494 3.567 -1.946 -2.493 1.00 0.00 C ATOM 127 OE1 GLN A1494 2.730 -2.818 -2.375 1.00 0.00 O ATOM 128 NE2 GLN A1494 4.833 -2.259 -2.543 1.00 0.00 N ATOM 0 H GLN A1494 2.794 1.947 -2.727 1.00 0.00 H new ATOM 0 HA GLN A1494 0.525 0.380 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A1494 3.182 0.441 -0.628 1.00 0.00 H new ATOM 0 HB3 GLN A1494 2.094 -0.927 -0.755 1.00 0.00 H new ATOM 0 HG2 GLN A1494 2.478 -0.332 -3.432 1.00 0.00 H new ATOM 0 HG3 GLN A1494 4.028 0.148 -2.770 1.00 0.00 H new ATOM 0 HE21 GLN A1494 5.536 -1.527 -2.642 1.00 0.00 H new ATOM 0 HE22 GLN A1494 5.120 -3.236 -2.483 1.00 0.00 H new ATOM 135 N LYS A1495 1.158 2.568 0.173 1.00 0.00 N ATOM 136 CA LYS A1495 0.631 3.127 1.457 1.00 0.00 C ATOM 137 C LYS A1495 -0.849 3.488 1.303 1.00 0.00 C ATOM 138 O LYS A1495 -1.708 2.888 1.922 1.00 0.00 O ATOM 139 CB LYS A1495 1.426 4.382 1.829 1.00 0.00 C ATOM 140 CG LYS A1495 2.650 3.995 2.672 1.00 0.00 C ATOM 141 CD LYS A1495 2.462 4.471 4.115 1.00 0.00 C ATOM 142 CE LYS A1495 1.681 3.417 4.903 1.00 0.00 C ATOM 143 NZ LYS A1495 2.078 3.477 6.338 1.00 0.00 N ATOM 0 H LYS A1495 1.865 3.141 -0.289 1.00 0.00 H new ATOM 0 HA LYS A1495 0.736 2.379 2.243 1.00 0.00 H new ATOM 0 HB2 LYS A1495 1.745 4.902 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A1495 0.793 5.072 2.387 1.00 0.00 H new ATOM 0 HG2 LYS A1495 2.789 2.914 2.652 1.00 0.00 H new ATOM 0 HG3 LYS A1495 3.550 4.440 2.248 1.00 0.00 H new ATOM 0 HD2 LYS A1495 3.432 4.644 4.581 1.00 0.00 H new ATOM 0 HD3 LYS A1495 1.927 5.421 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A1495 0.610 3.592 4.803 1.00 0.00 H new ATOM 0 HE3 LYS A1495 1.881 2.424 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A1495 1.548 2.761 6.875 1.00 0.00 H new ATOM 0 HZ2 LYS A1495 3.097 3.290 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A1495 1.866 4.422 6.718 1.00 0.00 H new ATOM 157 N LYS A1496 -1.151 4.463 0.483 1.00 0.00 N ATOM 158 CA LYS A1496 -2.575 4.870 0.280 1.00 0.00 C ATOM 159 C LYS A1496 -3.273 3.921 -0.708 1.00 0.00 C ATOM 160 O LYS A1496 -4.423 4.121 -1.051 1.00 0.00 O ATOM 161 CB LYS A1496 -2.618 6.297 -0.272 1.00 0.00 C ATOM 162 CG LYS A1496 -2.012 7.269 0.751 1.00 0.00 C ATOM 163 CD LYS A1496 -1.016 8.201 0.056 1.00 0.00 C ATOM 164 CE LYS A1496 -1.759 9.094 -0.939 1.00 0.00 C ATOM 165 NZ LYS A1496 -0.865 10.205 -1.373 1.00 0.00 N ATOM 0 H LYS A1496 -0.470 4.997 -0.057 1.00 0.00 H new ATOM 0 HA LYS A1496 -3.094 4.823 1.237 1.00 0.00 H new ATOM 0 HB2 LYS A1496 -2.065 6.351 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A1496 -3.647 6.581 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A1496 -2.802 7.853 1.223 1.00 0.00 H new ATOM 0 HG3 LYS A1496 -1.511 6.712 1.543 1.00 0.00 H new ATOM 0 HD2 LYS A1496 -0.499 8.814 0.795 1.00 0.00 H new ATOM 0 HD3 LYS A1496 -0.255 7.616 -0.462 1.00 0.00 H new ATOM 0 HE2 LYS A1496 -2.076 8.509 -1.803 1.00 0.00 H new ATOM 0 HE3 LYS A1496 -2.661 9.497 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A1496 -1.370 10.813 -2.050 1.00 0.00 H new ATOM 0 HZ2 LYS A1496 -0.584 10.768 -0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A1496 -0.017 9.811 -1.828 1.00 0.00 H new ATOM 179 N TYR A1497 -2.601 2.887 -1.157 1.00 0.00 N ATOM 180 CA TYR A1497 -3.229 1.928 -2.099 1.00 0.00 C ATOM 181 C TYR A1497 -3.897 0.801 -1.292 1.00 0.00 C ATOM 182 O TYR A1497 -4.741 0.092 -1.800 1.00 0.00 O ATOM 183 CB TYR A1497 -2.132 1.382 -3.025 1.00 0.00 C ATOM 184 CG TYR A1497 -2.658 0.258 -3.878 1.00 0.00 C ATOM 185 CD1 TYR A1497 -3.326 0.526 -5.078 1.00 0.00 C ATOM 186 CD2 TYR A1497 -2.469 -1.056 -3.461 1.00 0.00 C ATOM 187 CE1 TYR A1497 -3.803 -0.531 -5.860 1.00 0.00 C ATOM 188 CE2 TYR A1497 -2.942 -2.108 -4.234 1.00 0.00 C ATOM 189 CZ TYR A1497 -3.611 -1.852 -5.437 1.00 0.00 C ATOM 190 OH TYR A1497 -4.081 -2.899 -6.204 1.00 0.00 O ATOM 0 H TYR A1497 -1.637 2.671 -0.904 1.00 0.00 H new ATOM 0 HA TYR A1497 -3.996 2.409 -2.706 1.00 0.00 H new ATOM 0 HB2 TYR A1497 -1.757 2.183 -3.663 1.00 0.00 H new ATOM 0 HB3 TYR A1497 -1.291 1.028 -2.429 1.00 0.00 H new ATOM 0 HD1 TYR A1497 -3.473 1.547 -5.400 1.00 0.00 H new ATOM 0 HD2 TYR A1497 -1.953 -1.258 -2.534 1.00 0.00 H new ATOM 0 HE1 TYR A1497 -4.318 -0.329 -6.788 1.00 0.00 H new ATOM 0 HE2 TYR A1497 -2.793 -3.126 -3.906 1.00 0.00 H new ATOM 0 HH TYR A1497 -3.863 -3.748 -5.767 1.00 0.00 H new ATOM 200 N TYR A1498 -3.527 0.640 -0.042 1.00 0.00 N ATOM 201 CA TYR A1498 -4.138 -0.424 0.800 1.00 0.00 C ATOM 202 C TYR A1498 -5.635 -0.152 0.972 1.00 0.00 C ATOM 203 O TYR A1498 -6.424 -1.062 1.142 1.00 0.00 O ATOM 204 CB TYR A1498 -3.465 -0.418 2.174 1.00 0.00 C ATOM 205 CG TYR A1498 -2.212 -1.286 2.180 1.00 0.00 C ATOM 206 CD1 TYR A1498 -1.469 -1.512 1.001 1.00 0.00 C ATOM 207 CD2 TYR A1498 -1.784 -1.854 3.386 1.00 0.00 C ATOM 208 CE1 TYR A1498 -0.315 -2.304 1.045 1.00 0.00 C ATOM 209 CE2 TYR A1498 -0.631 -2.646 3.423 1.00 0.00 C ATOM 210 CZ TYR A1498 0.102 -2.871 2.254 1.00 0.00 C ATOM 211 OH TYR A1498 1.241 -3.651 2.293 1.00 0.00 O ATOM 0 H TYR A1498 -2.822 1.208 0.429 1.00 0.00 H new ATOM 0 HA TYR A1498 -4.001 -1.393 0.320 1.00 0.00 H new ATOM 0 HB2 TYR A1498 -3.204 0.604 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A1498 -4.165 -0.781 2.926 1.00 0.00 H new ATOM 0 HD1 TYR A1498 -1.790 -1.075 0.067 1.00 0.00 H new ATOM 0 HD2 TYR A1498 -2.346 -1.680 4.292 1.00 0.00 H new ATOM 0 HE1 TYR A1498 0.254 -2.477 0.144 1.00 0.00 H new ATOM 0 HE2 TYR A1498 -0.307 -3.084 4.356 1.00 0.00 H new ATOM 0 HH TYR A1498 1.390 -3.966 3.209 1.00 0.00 H new ATOM 221 N ASN A1499 -6.026 1.099 0.941 1.00 0.00 N ATOM 222 CA ASN A1499 -7.469 1.442 1.117 1.00 0.00 C ATOM 223 C ASN A1499 -8.255 1.128 -0.165 1.00 0.00 C ATOM 224 O ASN A1499 -9.461 0.970 -0.130 1.00 0.00 O ATOM 225 CB ASN A1499 -7.603 2.932 1.461 1.00 0.00 C ATOM 226 CG ASN A1499 -6.932 3.791 0.385 1.00 0.00 C ATOM 227 OD1 ASN A1499 -7.004 3.488 -0.788 1.00 0.00 O ATOM 228 ND2 ASN A1499 -6.283 4.865 0.742 1.00 0.00 N ATOM 0 H ASN A1499 -5.406 1.897 0.801 1.00 0.00 H new ATOM 0 HA ASN A1499 -7.879 0.843 1.930 1.00 0.00 H new ATOM 0 HB2 ASN A1499 -8.656 3.199 1.544 1.00 0.00 H new ATOM 0 HB3 ASN A1499 -7.146 3.130 2.431 1.00 0.00 H new ATOM 0 HD21 ASN A1499 -5.836 5.450 0.035 1.00 0.00 H new ATOM 0 HD22 ASN A1499 -6.222 5.120 1.728 1.00 0.00 H new ATOM 235 N ALA A1500 -7.589 1.039 -1.291 1.00 0.00 N ATOM 236 CA ALA A1500 -8.300 0.738 -2.565 1.00 0.00 C ATOM 237 C ALA A1500 -8.389 -0.777 -2.760 1.00 0.00 C ATOM 238 O ALA A1500 -9.341 -1.283 -3.320 1.00 0.00 O ATOM 239 CB ALA A1500 -7.535 1.354 -3.735 1.00 0.00 C ATOM 0 H ALA A1500 -6.580 1.163 -1.379 1.00 0.00 H new ATOM 0 HA ALA A1500 -9.305 1.158 -2.523 1.00 0.00 H new ATOM 0 HB1 ALA A1500 -8.056 1.133 -4.667 1.00 0.00 H new ATOM 0 HB2 ALA A1500 -7.473 2.434 -3.601 1.00 0.00 H new ATOM 0 HB3 ALA A1500 -6.530 0.935 -3.773 1.00 0.00 H new ATOM 245 N MET A1501 -7.401 -1.499 -2.301 1.00 0.00 N ATOM 246 CA MET A1501 -7.417 -2.988 -2.452 1.00 0.00 C ATOM 247 C MET A1501 -8.382 -3.597 -1.432 1.00 0.00 C ATOM 248 O MET A1501 -8.937 -4.658 -1.650 1.00 0.00 O ATOM 249 CB MET A1501 -6.016 -3.565 -2.226 1.00 0.00 C ATOM 250 CG MET A1501 -5.410 -2.971 -0.957 1.00 0.00 C ATOM 251 SD MET A1501 -4.128 -4.066 -0.317 1.00 0.00 S ATOM 252 CE MET A1501 -2.749 -3.216 -1.110 1.00 0.00 C ATOM 0 H MET A1501 -6.580 -1.123 -1.826 1.00 0.00 H new ATOM 0 HA MET A1501 -7.743 -3.232 -3.463 1.00 0.00 H new ATOM 0 HB2 MET A1501 -6.069 -4.650 -2.141 1.00 0.00 H new ATOM 0 HB3 MET A1501 -5.379 -3.343 -3.082 1.00 0.00 H new ATOM 0 HG2 MET A1501 -4.988 -1.989 -1.170 1.00 0.00 H new ATOM 0 HG3 MET A1501 -6.186 -2.828 -0.205 1.00 0.00 H new ATOM 0 HE1 MET A1501 -1.823 -3.460 -0.589 1.00 0.00 H new ATOM 0 HE2 MET A1501 -2.675 -3.534 -2.150 1.00 0.00 H new ATOM 0 HE3 MET A1501 -2.914 -2.139 -1.071 1.00 0.00 H new ATOM 262 N LYS A1502 -8.577 -2.937 -0.317 1.00 0.00 N ATOM 263 CA LYS A1502 -9.497 -3.476 0.727 1.00 0.00 C ATOM 264 C LYS A1502 -10.961 -3.272 0.312 1.00 0.00 C ATOM 265 O LYS A1502 -11.847 -3.920 0.835 1.00 0.00 O ATOM 266 CB LYS A1502 -9.242 -2.748 2.049 1.00 0.00 C ATOM 267 CG LYS A1502 -8.027 -3.364 2.744 1.00 0.00 C ATOM 268 CD LYS A1502 -7.655 -2.521 3.966 1.00 0.00 C ATOM 269 CE LYS A1502 -8.427 -3.020 5.191 1.00 0.00 C ATOM 270 NZ LYS A1502 -9.622 -2.157 5.410 1.00 0.00 N ATOM 0 H LYS A1502 -8.137 -2.046 -0.086 1.00 0.00 H new ATOM 0 HA LYS A1502 -9.309 -4.543 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A1502 -9.070 -1.687 1.865 1.00 0.00 H new ATOM 0 HB3 LYS A1502 -10.119 -2.822 2.692 1.00 0.00 H new ATOM 0 HG2 LYS A1502 -8.249 -4.387 3.049 1.00 0.00 H new ATOM 0 HG3 LYS A1502 -7.186 -3.413 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A1502 -6.582 -2.583 4.150 1.00 0.00 H new ATOM 0 HD3 LYS A1502 -7.886 -1.472 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A1502 -8.735 -4.055 5.043 1.00 0.00 H new ATOM 0 HE3 LYS A1502 -7.785 -3.001 6.072 1.00 0.00 H new ATOM 0 HZ1 LYS A1502 -10.417 -2.742 5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A1502 -9.403 -1.436 6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A1502 -9.881 -1.690 4.518 1.00 0.00 H new