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 CE :methyl -125:sc= -0.0216 (180deg=-0.303) USER MOD Set 1.2: A 5 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.8!) USER MOD Single : A 1 MET N :NH3+ -177:sc= 2.4 (180deg=2.34) USER MOD Single : A 8 TYR OH : rot 146:sc= 1.32 USER MOD Single : A 11 MET CE :methyl -125:sc= -0.0323 (180deg=-0.444) USER MOD Single : A 12 MET CE :methyl -176:sc= -0.14 (180deg=-0.21) USER MOD Single : A 15 ASN : amide:sc= 0.112 X(o=0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.879 -1.532 7.618 1.00 0.00 N ATOM 2 CA MET A 1 6.986 -0.777 6.703 1.00 0.00 C ATOM 3 C MET A 1 7.573 -0.632 5.297 1.00 0.00 C ATOM 4 O MET A 1 8.382 0.221 4.952 1.00 0.00 O ATOM 5 CB MET A 1 6.422 0.519 7.365 1.00 0.00 C ATOM 6 CG MET A 1 7.367 1.734 7.488 1.00 0.00 C ATOM 7 SD MET A 1 7.221 2.975 6.155 1.00 0.00 S ATOM 8 CE MET A 1 5.602 3.653 6.624 1.00 0.00 C ATOM 0 H1 MET A 1 7.414 -1.646 8.541 1.00 0.00 H new ATOM 0 H2 MET A 1 8.079 -2.469 7.213 1.00 0.00 H new ATOM 0 H3 MET A 1 8.770 -1.011 7.742 1.00 0.00 H new ATOM 0 HA MET A 1 6.091 -1.375 6.528 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.546 0.832 6.796 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.076 0.261 8.366 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.177 2.226 8.442 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.395 1.373 7.514 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.922 3.593 5.774 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.194 3.079 7.456 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.717 4.695 6.924 1.00 0.00 H new ATOM 20 N GLU A 2 7.176 -1.589 4.449 1.00 0.00 N ATOM 21 CA GLU A 2 7.509 -1.903 3.079 1.00 0.00 C ATOM 22 C GLU A 2 6.773 -1.066 2.035 1.00 0.00 C ATOM 23 O GLU A 2 7.275 -0.717 0.970 1.00 0.00 O ATOM 24 CB GLU A 2 7.222 -3.436 2.934 1.00 0.00 C ATOM 25 CG GLU A 2 7.796 -4.352 4.082 1.00 0.00 C ATOM 26 CD GLU A 2 7.212 -4.120 5.485 1.00 0.00 C ATOM 27 OE1 GLU A 2 5.997 -3.787 5.532 1.00 0.00 O ATOM 28 OE2 GLU A 2 7.988 -3.958 6.457 1.00 0.00 O ATOM 0 H GLU A 2 6.495 -2.270 4.785 1.00 0.00 H new ATOM 0 HA GLU A 2 8.551 -1.655 2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.143 -3.581 2.884 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.634 -3.775 1.984 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.627 -5.393 3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.875 -4.206 4.131 1.00 0.00 H new ATOM 35 N GLU A 3 5.519 -0.726 2.365 1.00 0.00 N ATOM 36 CA GLU A 3 4.586 0.068 1.576 1.00 0.00 C ATOM 37 C GLU A 3 4.475 1.514 2.083 1.00 0.00 C ATOM 38 O GLU A 3 3.764 1.826 3.040 1.00 0.00 O ATOM 39 CB GLU A 3 3.207 -0.637 1.545 1.00 0.00 C ATOM 40 CG GLU A 3 2.186 -0.024 0.551 1.00 0.00 C ATOM 41 CD GLU A 3 0.958 -0.916 0.392 1.00 0.00 C ATOM 42 OE1 GLU A 3 1.150 -2.085 -0.030 1.00 0.00 O ATOM 43 OE2 GLU A 3 -0.166 -0.432 0.678 1.00 0.00 O ATOM 0 H GLU A 3 5.109 -1.022 3.251 1.00 0.00 H new ATOM 0 HA GLU A 3 4.971 0.138 0.559 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.357 -1.686 1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.778 -0.611 2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.879 0.961 0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.662 0.119 -0.419 1.00 0.00 H new ATOM 50 N LEU A 4 5.208 2.455 1.439 1.00 0.00 N ATOM 51 CA LEU A 4 5.240 3.870 1.753 1.00 0.00 C ATOM 52 C LEU A 4 4.193 4.669 0.956 1.00 0.00 C ATOM 53 O LEU A 4 3.905 4.404 -0.208 1.00 0.00 O ATOM 54 CB LEU A 4 6.666 4.390 1.456 1.00 0.00 C ATOM 55 CG LEU A 4 6.994 5.779 2.027 1.00 0.00 C ATOM 56 CD1 LEU A 4 7.131 5.742 3.550 1.00 0.00 C ATOM 57 CD2 LEU A 4 8.297 6.285 1.421 1.00 0.00 C ATOM 0 H LEU A 4 5.814 2.218 0.654 1.00 0.00 H new ATOM 0 HA LEU A 4 4.990 4.007 2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.385 3.674 1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.807 4.418 0.375 1.00 0.00 H new ATOM 0 HG LEU A 4 6.172 6.448 1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.363 6.741 3.919 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.195 5.401 3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.933 5.058 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.529 7.270 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.104 5.594 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.192 6.354 0.338 1.00 0.00 H new ATOM 69 N GLN A 5 3.609 5.680 1.609 1.00 0.00 N ATOM 70 CA GLN A 5 2.595 6.603 1.133 1.00 0.00 C ATOM 71 C GLN A 5 3.124 8.017 1.334 1.00 0.00 C ATOM 72 O GLN A 5 4.025 8.234 2.144 1.00 0.00 O ATOM 73 CB GLN A 5 1.258 6.373 1.910 1.00 0.00 C ATOM 74 CG GLN A 5 1.324 6.448 3.470 1.00 0.00 C ATOM 75 CD GLN A 5 2.142 5.332 4.115 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.283 5.518 4.544 1.00 0.00 O ATOM 77 NE2 GLN A 5 1.606 4.095 4.089 1.00 0.00 N ATOM 0 H GLN A 5 3.865 5.884 2.575 1.00 0.00 H new ATOM 0 HA GLN A 5 2.384 6.442 0.076 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.534 7.111 1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.870 5.393 1.634 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.750 7.409 3.759 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.310 6.416 3.868 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.661 3.956 3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.146 3.298 4.427 1.00 0.00 H new ATOM 86 N ASP A 6 2.603 9.026 0.604 1.00 0.00 N ATOM 87 CA ASP A 6 2.956 10.448 0.610 1.00 0.00 C ATOM 88 C ASP A 6 2.942 11.194 1.953 1.00 0.00 C ATOM 89 O ASP A 6 3.846 11.944 2.308 1.00 0.00 O ATOM 90 CB ASP A 6 2.047 11.184 -0.401 1.00 0.00 C ATOM 91 CG ASP A 6 2.102 10.482 -1.743 1.00 0.00 C ATOM 92 OD1 ASP A 6 1.436 9.420 -1.864 1.00 0.00 O ATOM 93 OD2 ASP A 6 2.820 10.983 -2.640 1.00 0.00 O ATOM 0 H ASP A 6 1.855 8.840 -0.065 1.00 0.00 H new ATOM 0 HA ASP A 6 4.011 10.459 0.338 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.021 11.206 -0.033 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.370 12.220 -0.508 1.00 0.00 H new ATOM 98 N ASP A 7 1.894 10.936 2.743 1.00 0.00 N ATOM 99 CA ASP A 7 1.519 11.404 4.076 1.00 0.00 C ATOM 100 C ASP A 7 2.430 10.980 5.263 1.00 0.00 C ATOM 101 O ASP A 7 2.129 11.207 6.434 1.00 0.00 O ATOM 102 CB ASP A 7 0.014 11.020 4.291 1.00 0.00 C ATOM 103 CG ASP A 7 -0.334 9.601 3.848 1.00 0.00 C ATOM 104 OD1 ASP A 7 -0.258 9.345 2.617 1.00 0.00 O ATOM 105 OD2 ASP A 7 -0.681 8.767 4.714 1.00 0.00 O ATOM 0 H ASP A 7 1.180 10.292 2.402 1.00 0.00 H new ATOM 0 HA ASP A 7 1.670 12.483 4.091 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.231 11.130 5.347 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.612 11.724 3.743 1.00 0.00 H new ATOM 110 N TYR A 8 3.597 10.360 4.963 1.00 0.00 N ATOM 111 CA TYR A 8 4.612 9.870 5.902 1.00 0.00 C ATOM 112 C TYR A 8 5.520 10.924 6.597 1.00 0.00 C ATOM 113 O TYR A 8 5.698 10.960 7.809 1.00 0.00 O ATOM 114 CB TYR A 8 5.409 8.677 5.235 1.00 0.00 C ATOM 115 CG TYR A 8 6.643 9.130 4.503 1.00 0.00 C ATOM 116 CD1 TYR A 8 6.590 9.755 3.253 1.00 0.00 C ATOM 117 CD2 TYR A 8 7.884 8.967 5.130 1.00 0.00 C ATOM 118 CE1 TYR A 8 7.760 10.215 2.647 1.00 0.00 C ATOM 119 CE2 TYR A 8 9.048 9.428 4.523 1.00 0.00 C ATOM 120 CZ TYR A 8 8.996 10.055 3.279 1.00 0.00 C ATOM 121 OH TYR A 8 10.160 10.596 2.711 1.00 0.00 O ATOM 0 H TYR A 8 3.863 10.182 3.995 1.00 0.00 H new ATOM 0 HA TYR A 8 4.056 9.508 6.766 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.693 7.961 6.006 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.753 8.153 4.540 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.640 9.882 2.755 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.938 8.480 6.092 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.710 10.698 1.682 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.999 9.299 5.019 1.00 0.00 H new ATOM 0 HH TYR A 8 10.765 10.890 3.423 1.00 0.00 H new ATOM 131 N GLU A 9 6.145 11.760 5.742 1.00 0.00 N ATOM 132 CA GLU A 9 7.108 12.850 5.909 1.00 0.00 C ATOM 133 C GLU A 9 8.214 12.765 6.970 1.00 0.00 C ATOM 134 O GLU A 9 8.218 13.408 8.017 1.00 0.00 O ATOM 135 CB GLU A 9 6.504 14.214 5.604 1.00 0.00 C ATOM 136 CG GLU A 9 6.054 14.249 4.120 1.00 0.00 C ATOM 137 CD GLU A 9 5.695 15.662 3.686 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.695 16.209 4.213 1.00 0.00 O ATOM 139 OE2 GLU A 9 6.444 16.202 2.833 1.00 0.00 O ATOM 0 H GLU A 9 5.941 11.657 4.748 1.00 0.00 H new ATOM 0 HA GLU A 9 7.818 12.646 5.108 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.654 14.404 6.259 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.235 15.000 5.794 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.852 13.863 3.486 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.193 13.594 3.983 1.00 0.00 H new ATOM 146 N ASP A 10 9.203 11.908 6.626 1.00 0.00 N ATOM 147 CA ASP A 10 10.440 11.509 7.290 1.00 0.00 C ATOM 148 C ASP A 10 10.353 10.856 8.676 1.00 0.00 C ATOM 149 O ASP A 10 11.226 10.946 9.535 1.00 0.00 O ATOM 150 CB ASP A 10 11.583 12.509 6.989 1.00 0.00 C ATOM 151 CG ASP A 10 11.840 12.540 5.486 1.00 0.00 C ATOM 152 OD1 ASP A 10 11.375 11.605 4.771 1.00 0.00 O ATOM 153 OD2 ASP A 10 12.509 13.494 5.031 1.00 0.00 O ATOM 0 H ASP A 10 9.125 11.413 5.738 1.00 0.00 H new ATOM 0 HA ASP A 10 10.752 10.580 6.813 1.00 0.00 H new ATOM 0 HB2 ASP A 10 11.315 13.504 7.345 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.489 12.214 7.519 1.00 0.00 H new ATOM 158 N MET A 11 9.230 10.127 8.841 1.00 0.00 N ATOM 159 CA MET A 11 8.791 9.323 9.964 1.00 0.00 C ATOM 160 C MET A 11 8.280 8.050 9.283 1.00 0.00 C ATOM 161 O MET A 11 7.314 8.089 8.521 1.00 0.00 O ATOM 162 CB MET A 11 7.655 10.020 10.765 1.00 0.00 C ATOM 163 CG MET A 11 8.108 11.301 11.496 1.00 0.00 C ATOM 164 SD MET A 11 6.775 12.159 12.389 1.00 0.00 S ATOM 165 CE MET A 11 5.978 12.830 10.899 1.00 0.00 C ATOM 0 H MET A 11 8.538 10.095 8.092 1.00 0.00 H new ATOM 0 HA MET A 11 9.580 9.145 10.694 1.00 0.00 H new ATOM 0 HB2 MET A 11 6.842 10.270 10.083 1.00 0.00 H new ATOM 0 HB3 MET A 11 7.254 9.318 11.496 1.00 0.00 H new ATOM 0 HG2 MET A 11 8.897 11.043 12.203 1.00 0.00 H new ATOM 0 HG3 MET A 11 8.543 11.987 10.769 1.00 0.00 H new ATOM 0 HE1 MET A 11 5.889 13.913 10.990 1.00 0.00 H new ATOM 0 HE2 MET A 11 6.581 12.588 10.024 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.986 12.392 10.789 1.00 0.00 H new ATOM 175 N MET A 12 8.925 6.887 9.481 1.00 0.00 N ATOM 176 CA MET A 12 8.589 5.614 8.874 1.00 0.00 C ATOM 177 C MET A 12 8.145 4.518 9.847 1.00 0.00 C ATOM 178 O MET A 12 6.954 4.265 10.029 1.00 0.00 O ATOM 179 CB MET A 12 9.759 5.135 7.965 1.00 0.00 C ATOM 180 CG MET A 12 9.960 6.021 6.717 1.00 0.00 C ATOM 181 SD MET A 12 11.126 5.310 5.521 1.00 0.00 S ATOM 182 CE MET A 12 10.893 6.624 4.294 1.00 0.00 C ATOM 0 H MET A 12 9.732 6.820 10.101 1.00 0.00 H new ATOM 0 HA MET A 12 7.700 5.800 8.271 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.681 5.123 8.546 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.568 4.110 7.648 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.997 6.176 6.229 1.00 0.00 H new ATOM 0 HG3 MET A 12 10.321 7.001 7.029 1.00 0.00 H new ATOM 0 HE1 MET A 12 11.464 6.388 3.396 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.836 6.703 4.042 1.00 0.00 H new ATOM 0 HE3 MET A 12 11.240 7.572 4.706 1.00 0.00 H new ATOM 192 N GLU A 13 9.100 3.820 10.494 1.00 0.00 N ATOM 193 CA GLU A 13 8.898 2.721 11.437 1.00 0.00 C ATOM 194 C GLU A 13 8.762 3.188 12.889 1.00 0.00 C ATOM 195 O GLU A 13 8.050 2.613 13.714 1.00 0.00 O ATOM 196 CB GLU A 13 10.066 1.708 11.264 1.00 0.00 C ATOM 197 CG GLU A 13 9.652 0.221 11.409 1.00 0.00 C ATOM 198 CD GLU A 13 9.011 -0.315 10.145 1.00 0.00 C ATOM 199 OE1 GLU A 13 9.697 -0.357 9.088 1.00 0.00 O ATOM 200 OE2 GLU A 13 7.821 -0.728 10.163 1.00 0.00 O ATOM 0 H GLU A 13 10.089 4.027 10.358 1.00 0.00 H new ATOM 0 HA GLU A 13 7.947 2.239 11.209 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.514 1.853 10.281 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.837 1.931 12.002 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.530 -0.378 11.652 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.955 0.118 12.241 1.00 0.00 H new ATOM 207 N GLU A 14 9.474 4.291 13.201 1.00 0.00 N ATOM 208 CA GLU A 14 9.676 5.102 14.414 1.00 0.00 C ATOM 209 C GLU A 14 8.495 5.495 15.347 1.00 0.00 C ATOM 210 O GLU A 14 8.527 6.499 16.057 1.00 0.00 O ATOM 211 CB GLU A 14 10.476 6.368 14.051 1.00 0.00 C ATOM 212 CG GLU A 14 11.748 6.056 13.225 1.00 0.00 C ATOM 213 CD GLU A 14 11.462 5.951 11.736 1.00 0.00 C ATOM 214 OE1 GLU A 14 11.027 6.957 11.132 1.00 0.00 O ATOM 215 OE2 GLU A 14 11.547 4.816 11.204 1.00 0.00 O ATOM 0 H GLU A 14 10.027 4.708 12.452 1.00 0.00 H new ATOM 0 HA GLU A 14 10.195 4.381 15.046 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.838 7.046 13.485 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.761 6.888 14.966 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.489 6.837 13.395 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.185 5.121 13.575 1.00 0.00 H new ATOM 222 N ASN A 15 7.412 4.705 15.380 1.00 0.00 N ATOM 223 CA ASN A 15 6.199 4.891 16.170 1.00 0.00 C ATOM 224 C ASN A 15 6.339 4.551 17.694 1.00 0.00 C ATOM 225 O ASN A 15 5.737 3.617 18.222 1.00 0.00 O ATOM 226 CB ASN A 15 5.064 4.031 15.555 1.00 0.00 C ATOM 227 CG ASN A 15 4.746 4.515 14.147 1.00 0.00 C ATOM 228 OD1 ASN A 15 4.009 5.480 13.962 1.00 0.00 O ATOM 229 ND2 ASN A 15 5.309 3.854 13.113 1.00 0.00 N ATOM 0 H ASN A 15 7.363 3.859 14.812 1.00 0.00 H new ATOM 0 HA ASN A 15 5.975 5.957 16.129 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.364 2.983 15.529 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.172 4.092 16.179 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.125 4.154 12.155 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.918 3.055 13.289 1.00 0.00 H new HETATM 236 N NH2 A 16 7.145 5.346 18.433 1.00 0.00 N TER 239 NH2 A 16