USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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: A 1 MET N :NH3+ -177:sc= 1.08 (180deg=0.941) USER MOD Set 1.2: A 5 GLN : amide:sc= 0.583 K(o=1.7,f=-7.3!) USER MOD Single : A 1 MET CE :methyl -165:sc= -0.0258 (180deg=-0.379) USER MOD Single : A 8 TYR OH : rot 150:sc= 1.31 USER MOD Single : A 11 MET CE :methyl 162:sc= -0.0769 (180deg=-0.618) USER MOD Single : A 12 MET CE :methyl 167:sc= 0 (180deg=-0.364) USER MOD Single : A 15 ASN : amide:sc= 0.00735 X(o=0.0073,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.152 5.844 -2.514 1.00 0.00 N ATOM 2 CA MET A 1 4.366 5.782 -1.639 1.00 0.00 C ATOM 3 C MET A 1 5.716 5.553 -2.324 1.00 0.00 C ATOM 4 O MET A 1 6.619 4.913 -1.797 1.00 0.00 O ATOM 5 CB MET A 1 4.084 4.797 -0.465 1.00 0.00 C ATOM 6 CG MET A 1 3.910 3.312 -0.852 1.00 0.00 C ATOM 7 SD MET A 1 3.262 2.282 0.499 1.00 0.00 S ATOM 8 CE MET A 1 4.676 2.443 1.629 1.00 0.00 C ATOM 0 H1 MET A 1 2.315 6.053 -1.933 1.00 0.00 H new ATOM 0 H2 MET A 1 3.275 6.592 -3.226 1.00 0.00 H new ATOM 0 H3 MET A 1 3.022 4.930 -2.992 1.00 0.00 H new ATOM 0 HA MET A 1 4.516 6.793 -1.259 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.903 4.872 0.250 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.181 5.126 0.049 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.236 3.244 -1.706 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.872 2.913 -1.173 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.610 1.681 2.406 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.604 2.313 1.072 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.664 3.431 2.088 1.00 0.00 H new ATOM 20 N GLU A 2 5.858 6.107 -3.549 1.00 0.00 N ATOM 21 CA GLU A 2 6.946 6.123 -4.516 1.00 0.00 C ATOM 22 C GLU A 2 7.950 7.254 -4.208 1.00 0.00 C ATOM 23 O GLU A 2 9.080 7.300 -4.684 1.00 0.00 O ATOM 24 CB GLU A 2 6.283 6.321 -5.920 1.00 0.00 C ATOM 25 CG GLU A 2 5.072 5.376 -6.249 1.00 0.00 C ATOM 26 CD GLU A 2 3.827 5.578 -5.385 1.00 0.00 C ATOM 27 OE1 GLU A 2 3.605 6.746 -4.950 1.00 0.00 O ATOM 28 OE2 GLU A 2 3.239 4.588 -4.886 1.00 0.00 O ATOM 0 H GLU A 2 5.073 6.636 -3.928 1.00 0.00 H new ATOM 0 HA GLU A 2 7.516 5.194 -4.480 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.944 7.354 -5.997 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.047 6.179 -6.684 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.795 5.519 -7.294 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.401 4.342 -6.145 1.00 0.00 H new ATOM 35 N GLU A 3 7.452 8.167 -3.356 1.00 0.00 N ATOM 36 CA GLU A 3 7.968 9.373 -2.744 1.00 0.00 C ATOM 37 C GLU A 3 6.995 9.521 -1.564 1.00 0.00 C ATOM 38 O GLU A 3 5.963 8.834 -1.523 1.00 0.00 O ATOM 39 CB GLU A 3 7.985 10.580 -3.728 1.00 0.00 C ATOM 40 CG GLU A 3 8.370 11.970 -3.138 1.00 0.00 C ATOM 41 CD GLU A 3 9.669 11.990 -2.332 1.00 0.00 C ATOM 42 OE1 GLU A 3 9.645 11.501 -1.171 1.00 0.00 O ATOM 43 OE2 GLU A 3 10.676 12.523 -2.855 1.00 0.00 O ATOM 0 H GLU A 3 6.494 8.030 -3.032 1.00 0.00 H new ATOM 0 HA GLU A 3 9.013 9.332 -2.438 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.682 10.350 -4.534 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.995 10.665 -4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.456 12.685 -3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.557 12.315 -2.498 1.00 0.00 H new ATOM 50 N LEU A 4 7.256 10.366 -0.551 1.00 0.00 N ATOM 51 CA LEU A 4 6.418 10.558 0.620 1.00 0.00 C ATOM 52 C LEU A 4 5.144 11.419 0.487 1.00 0.00 C ATOM 53 O LEU A 4 5.094 12.461 -0.160 1.00 0.00 O ATOM 54 CB LEU A 4 7.323 11.081 1.751 1.00 0.00 C ATOM 55 CG LEU A 4 6.721 10.993 3.159 1.00 0.00 C ATOM 56 CD1 LEU A 4 6.292 9.564 3.524 1.00 0.00 C ATOM 57 CD2 LEU A 4 7.756 11.506 4.153 1.00 0.00 C ATOM 0 H LEU A 4 8.091 10.951 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 4 5.984 9.579 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.257 10.520 1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.573 12.122 1.544 1.00 0.00 H new ATOM 0 HG LEU A 4 5.819 11.604 3.191 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.873 9.556 4.530 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.541 9.217 2.815 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.158 8.903 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.349 11.453 5.163 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.655 10.893 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.006 12.540 3.917 1.00 0.00 H new ATOM 69 N GLN A 5 4.054 10.968 1.145 1.00 0.00 N ATOM 70 CA GLN A 5 2.752 11.623 1.157 1.00 0.00 C ATOM 71 C GLN A 5 2.201 11.880 2.564 1.00 0.00 C ATOM 72 O GLN A 5 1.177 12.541 2.714 1.00 0.00 O ATOM 73 CB GLN A 5 1.719 10.833 0.286 1.00 0.00 C ATOM 74 CG GLN A 5 1.251 9.431 0.787 1.00 0.00 C ATOM 75 CD GLN A 5 2.232 8.289 0.516 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.255 7.702 -0.571 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.040 7.912 1.523 1.00 0.00 N ATOM 0 H GLN A 5 4.069 10.110 1.696 1.00 0.00 H new ATOM 0 HA GLN A 5 2.910 12.607 0.715 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.833 11.458 0.171 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.150 10.705 -0.707 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.069 9.487 1.860 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.298 9.192 0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.009 8.407 2.414 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.684 7.131 1.395 1.00 0.00 H new ATOM 86 N ASP A 6 2.848 11.344 3.621 1.00 0.00 N ATOM 87 CA ASP A 6 2.438 11.451 5.016 1.00 0.00 C ATOM 88 C ASP A 6 3.577 11.762 6.006 1.00 0.00 C ATOM 89 O ASP A 6 4.771 11.641 5.732 1.00 0.00 O ATOM 90 CB ASP A 6 1.723 10.108 5.386 1.00 0.00 C ATOM 91 CG ASP A 6 2.474 8.901 4.848 1.00 0.00 C ATOM 92 OD1 ASP A 6 3.616 8.647 5.296 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.945 8.259 3.908 1.00 0.00 O ATOM 0 H ASP A 6 3.706 10.804 3.508 1.00 0.00 H new ATOM 0 HA ASP A 6 1.774 12.310 5.108 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.637 10.029 6.470 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.709 10.114 4.985 1.00 0.00 H new ATOM 98 N ASP A 7 3.203 12.189 7.229 1.00 0.00 N ATOM 99 CA ASP A 7 4.010 12.569 8.386 1.00 0.00 C ATOM 100 C ASP A 7 4.640 11.395 9.191 1.00 0.00 C ATOM 101 O ASP A 7 4.690 11.409 10.419 1.00 0.00 O ATOM 102 CB ASP A 7 3.100 13.405 9.349 1.00 0.00 C ATOM 103 CG ASP A 7 2.114 14.292 8.606 1.00 0.00 C ATOM 104 OD1 ASP A 7 1.124 13.716 8.076 1.00 0.00 O ATOM 105 OD2 ASP A 7 2.333 15.524 8.569 1.00 0.00 O ATOM 0 H ASP A 7 2.211 12.283 7.445 1.00 0.00 H new ATOM 0 HA ASP A 7 4.858 13.128 7.990 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.551 12.727 10.002 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.729 14.025 9.989 1.00 0.00 H new ATOM 110 N TYR A 8 5.115 10.312 8.523 1.00 0.00 N ATOM 111 CA TYR A 8 5.700 9.095 9.114 1.00 0.00 C ATOM 112 C TYR A 8 6.971 9.160 10.018 1.00 0.00 C ATOM 113 O TYR A 8 6.968 8.797 11.187 1.00 0.00 O ATOM 114 CB TYR A 8 5.724 7.945 8.028 1.00 0.00 C ATOM 115 CG TYR A 8 7.069 7.737 7.398 1.00 0.00 C ATOM 116 CD1 TYR A 8 7.601 8.682 6.517 1.00 0.00 C ATOM 117 CD2 TYR A 8 7.825 6.611 7.744 1.00 0.00 C ATOM 118 CE1 TYR A 8 8.882 8.501 5.991 1.00 0.00 C ATOM 119 CE2 TYR A 8 9.105 6.432 7.217 1.00 0.00 C ATOM 120 CZ TYR A 8 9.637 7.379 6.339 1.00 0.00 C ATOM 121 OH TYR A 8 10.961 7.273 5.891 1.00 0.00 O ATOM 0 H TYR A 8 5.096 10.269 7.504 1.00 0.00 H new ATOM 0 HA TYR A 8 5.009 8.871 9.926 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.402 7.013 8.492 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.000 8.179 7.248 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.022 9.552 6.243 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.416 5.877 8.422 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.291 9.233 5.311 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.684 5.561 7.488 1.00 0.00 H new ATOM 0 HH TYR A 8 11.486 6.762 6.541 1.00 0.00 H new ATOM 131 N GLU A 9 8.090 9.584 9.394 1.00 0.00 N ATOM 132 CA GLU A 9 9.486 9.751 9.806 1.00 0.00 C ATOM 133 C GLU A 9 10.148 8.680 10.685 1.00 0.00 C ATOM 134 O GLU A 9 10.428 8.838 11.870 1.00 0.00 O ATOM 135 CB GLU A 9 9.859 11.214 10.010 1.00 0.00 C ATOM 136 CG GLU A 9 9.607 11.988 8.687 1.00 0.00 C ATOM 137 CD GLU A 9 10.189 13.390 8.723 1.00 0.00 C ATOM 138 OE1 GLU A 9 11.440 13.487 8.779 1.00 0.00 O ATOM 139 OE2 GLU A 9 9.390 14.355 8.657 1.00 0.00 O ATOM 0 H GLU A 9 8.007 9.864 8.417 1.00 0.00 H new ATOM 0 HA GLU A 9 10.057 9.444 8.930 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.267 11.645 10.817 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.906 11.299 10.303 1.00 0.00 H new ATOM 0 HG2 GLU A 9 10.045 11.436 7.856 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.535 12.046 8.501 1.00 0.00 H new ATOM 146 N ASP A 10 10.398 7.532 10.009 1.00 0.00 N ATOM 147 CA ASP A 10 11.004 6.266 10.413 1.00 0.00 C ATOM 148 C ASP A 10 10.290 5.476 11.519 1.00 0.00 C ATOM 149 O ASP A 10 10.849 4.941 12.474 1.00 0.00 O ATOM 150 CB ASP A 10 12.548 6.358 10.412 1.00 0.00 C ATOM 151 CG ASP A 10 13.030 6.678 9.002 1.00 0.00 C ATOM 152 OD1 ASP A 10 12.223 6.547 8.036 1.00 0.00 O ATOM 153 OD2 ASP A 10 14.217 7.050 8.867 1.00 0.00 O ATOM 0 H ASP A 10 10.135 7.481 9.025 1.00 0.00 H new ATOM 0 HA ASP A 10 10.795 5.538 9.629 1.00 0.00 H new ATOM 0 HB2 ASP A 10 12.879 7.130 11.106 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.981 5.417 10.752 1.00 0.00 H new ATOM 158 N MET A 11 8.957 5.413 11.322 1.00 0.00 N ATOM 159 CA MET A 11 7.956 4.749 12.126 1.00 0.00 C ATOM 160 C MET A 11 6.871 4.255 11.159 1.00 0.00 C ATOM 161 O MET A 11 6.069 5.027 10.635 1.00 0.00 O ATOM 162 CB MET A 11 7.398 5.736 13.188 1.00 0.00 C ATOM 163 CG MET A 11 6.312 5.162 14.121 1.00 0.00 C ATOM 164 SD MET A 11 5.835 6.275 15.481 1.00 0.00 S ATOM 165 CE MET A 11 5.157 7.613 14.454 1.00 0.00 C ATOM 0 H MET A 11 8.533 5.874 10.517 1.00 0.00 H new ATOM 0 HA MET A 11 8.365 3.902 12.677 1.00 0.00 H new ATOM 0 HB2 MET A 11 8.227 6.091 13.800 1.00 0.00 H new ATOM 0 HB3 MET A 11 6.988 6.604 12.672 1.00 0.00 H new ATOM 0 HG2 MET A 11 5.427 4.928 13.530 1.00 0.00 H new ATOM 0 HG3 MET A 11 6.670 4.223 14.543 1.00 0.00 H new ATOM 0 HE1 MET A 11 4.523 8.255 15.065 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.974 8.201 14.037 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.567 7.186 13.643 1.00 0.00 H new ATOM 175 N MET A 12 6.846 2.943 10.869 1.00 0.00 N ATOM 176 CA MET A 12 5.954 2.220 9.983 1.00 0.00 C ATOM 177 C MET A 12 5.348 0.992 10.676 1.00 0.00 C ATOM 178 O MET A 12 4.144 0.910 10.913 1.00 0.00 O ATOM 179 CB MET A 12 6.718 1.823 8.680 1.00 0.00 C ATOM 180 CG MET A 12 6.774 2.968 7.646 1.00 0.00 C ATOM 181 SD MET A 12 5.368 2.968 6.491 1.00 0.00 S ATOM 182 CE MET A 12 5.742 4.586 5.760 1.00 0.00 C ATOM 0 H MET A 12 7.522 2.311 11.298 1.00 0.00 H new ATOM 0 HA MET A 12 5.122 2.872 9.716 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.734 1.522 8.937 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.233 0.957 8.230 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.802 3.922 8.172 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.701 2.890 7.078 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.151 4.721 4.854 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.497 5.373 6.474 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.802 4.637 5.513 1.00 0.00 H new ATOM 192 N GLU A 13 6.179 -0.013 11.019 1.00 0.00 N ATOM 193 CA GLU A 13 5.772 -1.261 11.666 1.00 0.00 C ATOM 194 C GLU A 13 6.642 -1.676 12.857 1.00 0.00 C ATOM 195 O GLU A 13 6.356 -2.650 13.561 1.00 0.00 O ATOM 196 CB GLU A 13 5.709 -2.386 10.598 1.00 0.00 C ATOM 197 CG GLU A 13 7.045 -2.667 9.857 1.00 0.00 C ATOM 198 CD GLU A 13 6.841 -3.620 8.685 1.00 0.00 C ATOM 199 OE1 GLU A 13 6.079 -3.247 7.757 1.00 0.00 O ATOM 200 OE2 GLU A 13 7.449 -4.719 8.711 1.00 0.00 O ATOM 0 H GLU A 13 7.183 0.031 10.844 1.00 0.00 H new ATOM 0 HA GLU A 13 4.786 -1.086 12.098 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.379 -3.306 11.081 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.951 -2.123 9.860 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.467 -1.729 9.496 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.766 -3.094 10.554 1.00 0.00 H new ATOM 207 N GLU A 14 7.736 -0.933 13.133 1.00 0.00 N ATOM 208 CA GLU A 14 8.769 -1.056 14.165 1.00 0.00 C ATOM 209 C GLU A 14 8.382 -1.007 15.663 1.00 0.00 C ATOM 210 O GLU A 14 8.990 -0.318 16.480 1.00 0.00 O ATOM 211 CB GLU A 14 9.906 -0.064 13.865 1.00 0.00 C ATOM 212 CG GLU A 14 10.444 -0.187 12.412 1.00 0.00 C ATOM 213 CD GLU A 14 9.664 0.610 11.374 1.00 0.00 C ATOM 214 OE1 GLU A 14 8.618 1.201 11.746 1.00 0.00 O ATOM 215 OE2 GLU A 14 10.044 0.604 10.186 1.00 0.00 O ATOM 0 H GLU A 14 7.934 -0.121 12.549 1.00 0.00 H new ATOM 0 HA GLU A 14 9.066 -2.101 14.071 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.549 0.952 14.031 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.724 -0.232 14.566 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.484 0.140 12.395 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.436 -1.238 12.124 1.00 0.00 H new ATOM 222 N ASN A 15 7.348 -1.764 16.071 1.00 0.00 N ATOM 223 CA ASN A 15 6.833 -1.856 17.437 1.00 0.00 C ATOM 224 C ASN A 15 7.722 -2.696 18.421 1.00 0.00 C ATOM 225 O ASN A 15 7.360 -3.784 18.867 1.00 0.00 O ATOM 226 CB ASN A 15 5.409 -2.468 17.418 1.00 0.00 C ATOM 227 CG ASN A 15 4.442 -1.532 16.714 1.00 0.00 C ATOM 228 OD1 ASN A 15 3.986 -0.540 17.276 1.00 0.00 O ATOM 229 ND2 ASN A 15 4.097 -1.824 15.444 1.00 0.00 N ATOM 0 H ASN A 15 6.828 -2.354 15.421 1.00 0.00 H new ATOM 0 HA ASN A 15 6.833 -0.833 17.814 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.427 -3.432 16.910 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.071 -2.651 18.438 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.450 -1.218 14.939 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.483 -2.651 14.988 1.00 0.00 H new HETATM 236 N NH2 A 16 8.915 -2.174 18.783 1.00 0.00 N TER 239 NH2 A 16