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=-0.34) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -114:sc= -0.263 (180deg=-2.41!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.789 -1.261 -0.729 1.00 0.00 N ATOM 16 CA PRO A 2 3.961 -2.666 -1.054 1.00 0.00 C ATOM 17 C PRO A 2 4.115 -3.508 0.214 1.00 0.00 C ATOM 18 O PRO A 2 4.969 -4.391 0.279 1.00 0.00 O ATOM 19 CB PRO A 2 5.187 -2.715 -1.951 1.00 0.00 C ATOM 20 CG PRO A 2 5.926 -1.407 -1.720 1.00 0.00 C ATOM 21 CD PRO A 2 4.987 -0.465 -0.985 1.00 0.00 C ATOM 0 HA PRO A 2 3.094 -3.089 -1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.818 -3.569 -1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.901 -2.822 -2.997 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.830 -1.577 -1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.237 -0.972 -2.670 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.431 -0.108 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.757 0.414 -1.587 1.00 0.00 H new ATOM 29 N ASP A 3 3.274 -3.204 1.193 1.00 0.00 N ATOM 30 CA ASP A 3 3.307 -3.921 2.457 1.00 0.00 C ATOM 31 C ASP A 3 2.370 -5.128 2.376 1.00 0.00 C ATOM 32 O ASP A 3 1.313 -5.059 1.751 1.00 0.00 O ATOM 33 CB ASP A 3 2.833 -3.031 3.607 1.00 0.00 C ATOM 34 CG ASP A 3 3.951 -2.362 4.409 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.491 -1.322 4.007 1.00 0.00 O ATOM 36 OD2 ASP A 3 4.267 -2.961 5.507 1.00 0.00 O ATOM 0 H ASP A 3 2.566 -2.472 1.136 1.00 0.00 H new ATOM 0 HA ASP A 3 4.335 -4.232 2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.182 -2.256 3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.228 -3.632 4.286 1.00 0.00 H new ATOM 42 N PRO A 4 2.803 -6.237 3.035 1.00 0.00 N ATOM 43 CA PRO A 4 2.015 -7.457 3.045 1.00 0.00 C ATOM 44 C PRO A 4 0.813 -7.327 3.982 1.00 0.00 C ATOM 45 O PRO A 4 -0.213 -7.972 3.774 1.00 0.00 O ATOM 46 CB PRO A 4 2.985 -8.548 3.470 1.00 0.00 C ATOM 47 CG PRO A 4 4.154 -7.833 4.129 1.00 0.00 C ATOM 48 CD PRO A 4 4.049 -6.355 3.786 1.00 0.00 C ATOM 0 HA PRO A 4 1.581 -7.685 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.511 -9.243 4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.318 -9.131 2.611 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.130 -7.977 5.209 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.100 -8.241 3.774 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.029 -5.740 4.686 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.902 -6.024 3.193 1.00 0.00 H new ATOM 56 N ASN A 5 0.981 -6.489 4.995 1.00 0.00 N ATOM 57 CA ASN A 5 -0.077 -6.266 5.965 1.00 0.00 C ATOM 58 C ASN A 5 -1.215 -5.486 5.302 1.00 0.00 C ATOM 59 O ASN A 5 -2.382 -5.847 5.440 1.00 0.00 O ATOM 60 CB ASN A 5 0.429 -5.446 7.153 1.00 0.00 C ATOM 61 CG ASN A 5 -0.721 -5.078 8.094 1.00 0.00 C ATOM 62 OD1 ASN A 5 -1.657 -5.833 8.296 1.00 0.00 O ATOM 63 ND2 ASN A 5 -0.596 -3.880 8.657 1.00 0.00 N ATOM 0 H ASN A 5 1.834 -5.956 5.165 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.421 -7.238 6.318 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.182 -6.015 7.698 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.914 -4.539 6.793 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.310 -3.543 9.302 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.214 -3.298 8.444 1.00 0.00 H new ATOM 70 N ALA A 6 -0.834 -4.431 4.596 1.00 0.00 N ATOM 71 CA ALA A 6 -1.807 -3.598 3.912 1.00 0.00 C ATOM 72 C ALA A 6 -2.304 -4.323 2.660 1.00 0.00 C ATOM 73 O ALA A 6 -3.389 -4.033 2.159 1.00 0.00 O ATOM 74 CB ALA A 6 -1.179 -2.241 3.588 1.00 0.00 C ATOM 0 H ALA A 6 0.135 -4.135 4.483 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.671 -3.414 4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.909 -1.615 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.870 -1.753 4.512 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.310 -2.386 2.946 1.00 0.00 H new ATOM 80 N PHE A 7 -1.486 -5.254 2.191 1.00 0.00 N ATOM 81 CA PHE A 7 -1.828 -6.024 1.007 1.00 0.00 C ATOM 82 C PHE A 7 -3.059 -6.900 1.260 1.00 0.00 C ATOM 83 O PHE A 7 -3.794 -7.226 0.329 1.00 0.00 O ATOM 84 CB PHE A 7 -0.632 -6.925 0.697 1.00 0.00 C ATOM 85 CG PHE A 7 -0.925 -8.017 -0.333 1.00 0.00 C ATOM 86 CD1 PHE A 7 -1.274 -7.677 -1.603 1.00 0.00 C ATOM 87 CD2 PHE A 7 -0.835 -9.327 0.019 1.00 0.00 C ATOM 88 CE1 PHE A 7 -1.547 -8.690 -2.560 1.00 0.00 C ATOM 89 CE2 PHE A 7 -1.107 -10.341 -0.937 1.00 0.00 C ATOM 90 CZ PHE A 7 -1.458 -10.000 -2.207 1.00 0.00 C ATOM 0 H PHE A 7 -0.587 -5.493 2.610 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.056 -5.352 0.180 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.190 -6.308 0.333 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.294 -7.393 1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.343 -6.636 -1.884 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.556 -9.597 1.027 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.825 -8.420 -3.568 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.035 -11.382 -0.657 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.666 -10.770 -2.935 1.00 0.00 H new ATOM 100 N TYR A 8 -3.243 -7.254 2.523 1.00 0.00 N ATOM 101 CA TYR A 8 -4.372 -8.084 2.909 1.00 0.00 C ATOM 102 C TYR A 8 -5.671 -7.278 2.912 1.00 0.00 C ATOM 103 O TYR A 8 -6.754 -7.836 2.738 1.00 0.00 O ATOM 104 CB TYR A 8 -4.077 -8.560 4.333 1.00 0.00 C ATOM 105 CG TYR A 8 -4.522 -9.996 4.614 1.00 0.00 C ATOM 106 CD1 TYR A 8 -5.865 -10.292 4.731 1.00 0.00 C ATOM 107 CD2 TYR A 8 -3.581 -10.997 4.751 1.00 0.00 C ATOM 108 CE1 TYR A 8 -6.284 -11.644 4.996 1.00 0.00 C ATOM 109 CE2 TYR A 8 -4.000 -12.348 5.016 1.00 0.00 C ATOM 110 CZ TYR A 8 -5.332 -12.605 5.125 1.00 0.00 C ATOM 111 OH TYR A 8 -5.727 -13.883 5.374 1.00 0.00 O ATOM 0 H TYR A 8 -2.630 -6.982 3.292 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.498 -8.910 2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.006 -8.480 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.572 -7.893 5.038 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.602 -9.510 4.624 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.530 -10.766 4.659 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.332 -11.889 5.090 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.274 -13.140 5.126 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.939 -14.462 5.440 1.00 0.00 H new ATOM 121 N GLY A 9 -5.521 -5.977 3.114 1.00 0.00 N ATOM 122 CA GLY A 9 -6.670 -5.087 3.143 1.00 0.00 C ATOM 123 C GLY A 9 -7.207 -4.840 1.731 1.00 0.00 C ATOM 124 O GLY A 9 -8.361 -4.447 1.562 1.00 0.00 O ATOM 0 H GLY A 9 -4.622 -5.518 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.454 -5.520 3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.389 -4.138 3.600 1.00 0.00 H new ATOM 128 N LEU A 10 -6.345 -5.079 0.754 1.00 0.00 N ATOM 129 CA LEU A 10 -6.718 -4.887 -0.637 1.00 0.00 C ATOM 130 C LEU A 10 -7.949 -5.740 -0.953 1.00 0.00 C ATOM 131 O LEU A 10 -8.664 -5.471 -1.917 1.00 0.00 O ATOM 132 CB LEU A 10 -5.526 -5.163 -1.555 1.00 0.00 C ATOM 133 CG LEU A 10 -5.667 -4.685 -3.001 1.00 0.00 C ATOM 134 CD1 LEU A 10 -4.316 -4.247 -3.568 1.00 0.00 C ATOM 135 CD2 LEU A 10 -6.336 -5.752 -3.870 1.00 0.00 C ATOM 0 H LEU A 10 -5.389 -5.404 0.898 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.995 -3.848 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.643 -4.692 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.342 -6.237 -1.565 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.318 -3.811 -3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.445 -3.912 -4.597 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.917 -3.430 -2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.622 -5.087 -3.544 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.424 -5.386 -4.893 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.733 -6.660 -3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.329 -5.971 -3.477 1.00 0.00 H new ATOM 147 N MET A 11 -8.156 -6.751 -0.123 1.00 0.00 N ATOM 148 CA MET A 11 -9.288 -7.645 -0.301 1.00 0.00 C ATOM 149 C MET A 11 -10.517 -7.133 0.452 1.00 0.00 C ATOM 150 O MET A 11 -10.488 -6.996 1.674 1.00 0.00 O ATOM 151 CB MET A 11 -8.922 -9.041 0.209 1.00 0.00 C ATOM 152 CG MET A 11 -9.772 -10.115 -0.473 1.00 0.00 C ATOM 153 SD MET A 11 -10.888 -10.850 0.710 1.00 0.00 S ATOM 154 CE MET A 11 -12.363 -9.902 0.375 1.00 0.00 C ATOM 0 H MET A 11 -7.559 -6.971 0.675 1.00 0.00 H new ATOM 0 HA MET A 11 -9.528 -7.687 -1.363 1.00 0.00 H new ATOM 0 HB2 MET A 11 -7.866 -9.235 0.022 1.00 0.00 H new ATOM 0 HB3 MET A 11 -9.068 -9.088 1.288 1.00 0.00 H new ATOM 0 HG2 MET A 11 -10.337 -9.676 -1.295 1.00 0.00 H new ATOM 0 HG3 MET A 11 -9.128 -10.882 -0.903 1.00 0.00 H new ATOM 0 HE1 MET A 11 -12.606 -9.289 1.243 1.00 0.00 H new ATOM 0 HE2 MET A 11 -12.194 -9.258 -0.488 1.00 0.00 H new ATOM 0 HE3 MET A 11 -13.191 -10.579 0.166 1.00 0.00 H new