USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -170:sc= -0.0038 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 4.319 -1.398 -0.766 1.00 0.00 N ATOM 16 CA PRO A 2 4.375 -2.836 -0.962 1.00 0.00 C ATOM 17 C PRO A 2 4.283 -3.576 0.374 1.00 0.00 C ATOM 18 O PRO A 2 4.994 -4.556 0.595 1.00 0.00 O ATOM 19 CB PRO A 2 5.686 -3.083 -1.690 1.00 0.00 C ATOM 20 CG PRO A 2 6.530 -1.840 -1.462 1.00 0.00 C ATOM 21 CD PRO A 2 5.618 -0.749 -0.924 1.00 0.00 C ATOM 0 HA PRO A 2 3.535 -3.214 -1.544 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.186 -3.971 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.517 -3.250 -2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.333 -2.049 -0.756 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.999 -1.521 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.984 -0.359 0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.559 0.094 -1.613 1.00 0.00 H new ATOM 29 N ASP A 3 3.404 -3.079 1.230 1.00 0.00 N ATOM 30 CA ASP A 3 3.210 -3.681 2.539 1.00 0.00 C ATOM 31 C ASP A 3 2.331 -4.926 2.398 1.00 0.00 C ATOM 32 O ASP A 3 1.258 -4.868 1.800 1.00 0.00 O ATOM 33 CB ASP A 3 2.509 -2.712 3.492 1.00 0.00 C ATOM 34 CG ASP A 3 1.399 -1.870 2.858 1.00 0.00 C ATOM 35 OD1 ASP A 3 0.856 -2.223 1.801 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.092 -0.798 3.506 1.00 0.00 O ATOM 0 H ASP A 3 2.817 -2.266 1.044 1.00 0.00 H new ATOM 0 HA ASP A 3 4.190 -3.936 2.942 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.085 -3.282 4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.255 -2.041 3.918 1.00 0.00 H new ATOM 42 N PRO A 4 2.832 -6.051 2.973 1.00 0.00 N ATOM 43 CA PRO A 4 2.105 -7.308 2.918 1.00 0.00 C ATOM 44 C PRO A 4 0.919 -7.298 3.887 1.00 0.00 C ATOM 45 O PRO A 4 -0.088 -7.961 3.646 1.00 0.00 O ATOM 46 CB PRO A 4 3.135 -8.374 3.252 1.00 0.00 C ATOM 47 CG PRO A 4 4.283 -7.646 3.933 1.00 0.00 C ATOM 48 CD PRO A 4 4.100 -6.157 3.690 1.00 0.00 C ATOM 0 HA PRO A 4 1.661 -7.495 1.940 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.711 -9.135 3.908 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.476 -8.884 2.351 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.290 -7.860 5.002 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.239 -7.983 3.534 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.072 -5.603 4.628 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.922 -5.748 3.103 1.00 0.00 H new ATOM 56 N ASN A 5 1.080 -6.538 4.960 1.00 0.00 N ATOM 57 CA ASN A 5 0.035 -6.433 5.965 1.00 0.00 C ATOM 58 C ASN A 5 -1.147 -5.653 5.386 1.00 0.00 C ATOM 59 O ASN A 5 -2.297 -6.069 5.525 1.00 0.00 O ATOM 60 CB ASN A 5 0.535 -5.685 7.202 1.00 0.00 C ATOM 61 CG ASN A 5 -0.028 -6.305 8.483 1.00 0.00 C ATOM 62 OD1 ASN A 5 -1.114 -5.981 8.935 1.00 0.00 O ATOM 63 ND2 ASN A 5 0.769 -7.213 9.040 1.00 0.00 N ATOM 0 H ASN A 5 1.917 -5.989 5.156 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.263 -7.442 6.249 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.624 -5.709 7.230 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.241 -4.637 7.141 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.483 -7.685 9.898 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.666 -7.437 8.609 1.00 0.00 H new ATOM 70 N ALA A 6 -0.824 -4.537 4.750 1.00 0.00 N ATOM 71 CA ALA A 6 -1.845 -3.695 4.150 1.00 0.00 C ATOM 72 C ALA A 6 -2.346 -4.349 2.861 1.00 0.00 C ATOM 73 O ALA A 6 -3.452 -4.064 2.404 1.00 0.00 O ATOM 74 CB ALA A 6 -1.278 -2.295 3.911 1.00 0.00 C ATOM 0 H ALA A 6 0.131 -4.196 4.637 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.698 -3.590 4.820 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.044 -1.664 3.461 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.964 -1.863 4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.421 -2.359 3.240 1.00 0.00 H new ATOM 80 N PHE A 7 -1.508 -5.215 2.310 1.00 0.00 N ATOM 81 CA PHE A 7 -1.852 -5.912 1.082 1.00 0.00 C ATOM 82 C PHE A 7 -3.046 -6.844 1.297 1.00 0.00 C ATOM 83 O PHE A 7 -3.795 -7.126 0.363 1.00 0.00 O ATOM 84 CB PHE A 7 -0.633 -6.747 0.685 1.00 0.00 C ATOM 85 CG PHE A 7 -0.918 -7.787 -0.401 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.363 -7.390 -1.623 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.725 -9.108 -0.144 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.628 -8.355 -2.630 1.00 0.00 C ATOM 89 CE2 PHE A 7 -0.989 -10.074 -1.150 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.436 -9.676 -2.373 1.00 0.00 C ATOM 0 H PHE A 7 -0.592 -5.450 2.691 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.121 -5.193 0.309 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.154 -6.079 0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.250 -7.256 1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.515 -6.340 -1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.371 -9.423 0.826 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.982 -8.040 -3.600 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -0.836 -11.123 -0.946 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.638 -10.410 -3.139 1.00 0.00 H new ATOM 100 N TYR A 8 -3.187 -7.297 2.534 1.00 0.00 N ATOM 101 CA TYR A 8 -4.278 -8.192 2.883 1.00 0.00 C ATOM 102 C TYR A 8 -5.602 -7.432 2.978 1.00 0.00 C ATOM 103 O TYR A 8 -6.669 -8.013 2.789 1.00 0.00 O ATOM 104 CB TYR A 8 -3.930 -8.761 4.262 1.00 0.00 C ATOM 105 CG TYR A 8 -5.098 -9.467 4.955 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.734 -10.521 4.332 1.00 0.00 C ATOM 107 CD2 TYR A 8 -5.513 -9.049 6.203 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.833 -11.185 4.985 1.00 0.00 C ATOM 109 CE2 TYR A 8 -6.611 -9.713 6.855 1.00 0.00 C ATOM 110 CZ TYR A 8 -7.217 -10.748 6.214 1.00 0.00 C ATOM 111 OH TYR A 8 -8.254 -11.376 6.830 1.00 0.00 O ATOM 0 H TYR A 8 -2.564 -7.061 3.307 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.395 -8.968 2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.104 -9.465 4.156 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.578 -7.951 4.900 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.408 -10.848 3.356 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.014 -8.224 6.690 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.340 -12.011 4.509 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.946 -9.396 7.832 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.418 -10.959 7.702 1.00 0.00 H new ATOM 121 N GLY A 9 -5.489 -6.145 3.270 1.00 0.00 N ATOM 122 CA GLY A 9 -6.665 -5.299 3.391 1.00 0.00 C ATOM 123 C GLY A 9 -7.247 -4.969 2.015 1.00 0.00 C ATOM 124 O GLY A 9 -8.415 -4.601 1.903 1.00 0.00 O ATOM 0 H GLY A 9 -4.602 -5.667 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.418 -5.802 3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.402 -4.377 3.909 1.00 0.00 H new ATOM 128 N LEU A 10 -6.406 -5.113 1.002 1.00 0.00 N ATOM 129 CA LEU A 10 -6.822 -4.836 -0.363 1.00 0.00 C ATOM 130 C LEU A 10 -8.053 -5.680 -0.698 1.00 0.00 C ATOM 131 O LEU A 10 -8.791 -5.366 -1.631 1.00 0.00 O ATOM 132 CB LEU A 10 -5.655 -5.039 -1.331 1.00 0.00 C ATOM 133 CG LEU A 10 -5.951 -4.761 -2.806 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.954 -3.754 -3.385 1.00 0.00 C ATOM 135 CD2 LEU A 10 -5.988 -6.060 -3.613 1.00 0.00 C ATOM 0 H LEU A 10 -5.438 -5.418 1.099 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.114 -3.791 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.833 -4.395 -1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.307 -6.068 -1.238 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.941 -4.311 -2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.187 -3.574 -4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.021 -2.817 -2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.943 -4.153 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.200 -5.833 -4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.023 -6.562 -3.539 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.767 -6.712 -3.218 1.00 0.00 H new ATOM 147 N MET A 11 -8.238 -6.734 0.083 1.00 0.00 N ATOM 148 CA MET A 11 -9.368 -7.626 -0.119 1.00 0.00 C ATOM 149 C MET A 11 -10.662 -6.998 0.403 1.00 0.00 C ATOM 150 O MET A 11 -11.507 -6.566 -0.380 1.00 0.00 O ATOM 151 CB MET A 11 -9.112 -8.947 0.608 1.00 0.00 C ATOM 152 CG MET A 11 -10.047 -10.045 0.095 1.00 0.00 C ATOM 153 SD MET A 11 -9.143 -11.180 -0.944 1.00 0.00 S ATOM 154 CE MET A 11 -9.534 -10.509 -2.550 1.00 0.00 C ATOM 0 H MET A 11 -7.625 -6.991 0.857 1.00 0.00 H new ATOM 0 HA MET A 11 -9.479 -7.805 -1.188 1.00 0.00 H new ATOM 0 HB2 MET A 11 -8.075 -9.251 0.464 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.258 -8.811 1.680 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.488 -10.581 0.936 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.869 -9.601 -0.466 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.198 -11.199 -3.324 1.00 0.00 H new ATOM 0 HE2 MET A 11 -10.612 -10.368 -2.633 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.032 -9.550 -2.676 1.00 0.00 H new