USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 56 hydrogens (5 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 4 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.017) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.701 2.474 -2.004 1.00 24.51 C HETATM 2 O ACE A 1 2.015 2.971 -3.085 1.00 10.33 O HETATM 3 CH3 ACE A 1 1.389 1.023 -1.864 1.00 52.43 C HETATM 0 H1 ACE A 1 2.082 0.568 -1.156 1.00 52.43 H new HETATM 0 H2 ACE A 1 0.369 0.904 -1.500 1.00 52.43 H new HETATM 0 H3 ACE A 1 1.488 0.534 -2.833 1.00 52.43 H new ATOM 7 N GLU A 2 1.615 3.178 -0.880 1.00 21.34 N ATOM 8 CA GLU A 2 1.890 4.609 -0.853 1.00 0.52 C ATOM 9 C GLU A 2 1.038 5.346 -1.883 1.00 5.43 C ATOM 10 O GLU A 2 1.431 6.395 -2.394 1.00 4.35 O ATOM 11 CB GLU A 2 3.374 4.872 -1.120 1.00 73.42 C ATOM 12 CG GLU A 2 4.250 4.723 0.112 1.00 13.24 C ATOM 13 CD GLU A 2 5.595 5.405 -0.043 1.00 23.22 C ATOM 14 OE1 GLU A 2 6.250 5.194 -1.086 1.00 33.15 O ATOM 15 OE2 GLU A 2 5.994 6.148 0.878 1.00 41.34 O ATOM 0 H GLU A 2 1.357 2.781 0.023 1.00 21.34 H new ATOM 0 HA GLU A 2 1.635 4.983 0.139 1.00 0.52 H new ATOM 0 HB2 GLU A 2 3.724 4.184 -1.889 1.00 73.42 H new ATOM 0 HB3 GLU A 2 3.490 5.880 -1.518 1.00 73.42 H new ATOM 0 HG2 GLU A 2 3.732 5.142 0.975 1.00 13.24 H new ATOM 0 HG3 GLU A 2 4.405 3.664 0.317 1.00 13.24 H new ATOM 22 N VAL A 3 -0.130 4.789 -2.183 1.00 73.03 N ATOM 23 CA VAL A 3 -1.038 5.392 -3.151 1.00 55.23 C ATOM 24 C VAL A 3 -1.489 6.775 -2.695 1.00 4.42 C ATOM 25 O VAL A 3 -1.279 7.159 -1.545 1.00 15.02 O ATOM 26 CB VAL A 3 -2.280 4.510 -3.381 1.00 51.34 C ATOM 27 CG1 VAL A 3 -1.874 3.146 -3.919 1.00 13.42 C ATOM 28 CG2 VAL A 3 -3.079 4.369 -2.094 1.00 42.34 C ATOM 0 H VAL A 3 -0.470 3.921 -1.770 1.00 73.03 H new ATOM 0 HA VAL A 3 -0.487 5.483 -4.087 1.00 55.23 H new ATOM 0 HB VAL A 3 -2.915 4.993 -4.124 1.00 51.34 H new ATOM 0 HG11 VAL A 3 -2.764 2.537 -4.075 1.00 13.42 H new ATOM 0 HG12 VAL A 3 -1.348 3.270 -4.866 1.00 13.42 H new ATOM 0 HG13 VAL A 3 -1.218 2.653 -3.202 1.00 13.42 H new ATOM 0 HG21 VAL A 3 -3.953 3.743 -2.275 1.00 42.34 H new ATOM 0 HG22 VAL A 3 -2.456 3.909 -1.327 1.00 42.34 H new ATOM 0 HG23 VAL A 3 -3.402 5.354 -1.757 1.00 42.34 H new ATOM 38 N ASN A 4 -2.109 7.520 -3.604 1.00 44.05 N ATOM 39 CA ASN A 4 -2.589 8.862 -3.295 1.00 70.13 C ATOM 40 C ASN A 4 -3.577 9.343 -4.354 1.00 10.24 C ATOM 41 O ASN A 4 -3.622 8.835 -5.474 1.00 24.21 O ATOM 42 CB ASN A 4 -1.414 9.837 -3.198 1.00 21.14 C ATOM 43 CG ASN A 4 -0.291 9.487 -4.155 1.00 21.44 C ATOM 44 OD1 ASN A 4 0.758 8.990 -3.743 1.00 51.03 O ATOM 45 ND2 ASN A 4 -0.506 9.745 -5.439 1.00 74.22 N ATOM 0 H ASN A 4 -2.291 7.217 -4.561 1.00 44.05 H new ATOM 0 HA ASN A 4 -3.102 8.825 -2.334 1.00 70.13 H new ATOM 0 HB2 ASN A 4 -1.765 10.847 -3.409 1.00 21.14 H new ATOM 0 HB3 ASN A 4 -1.031 9.839 -2.178 1.00 21.14 H new ATOM 0 HD21 ASN A 4 0.213 9.531 -6.130 1.00 74.22 H new ATOM 0 HD22 ASN A 4 -1.391 10.157 -5.735 1.00 74.22 H new ATOM 52 N PRO A 5 -4.389 10.348 -3.992 1.00 4.02 N ATOM 53 CA PRO A 5 -5.390 10.921 -4.896 1.00 11.31 C ATOM 54 C PRO A 5 -4.757 11.712 -6.035 1.00 51.54 C ATOM 55 O PRO A 5 -3.564 12.017 -6.024 1.00 13.20 O ATOM 56 CB PRO A 5 -6.200 11.849 -3.986 1.00 63.41 C ATOM 57 CG PRO A 5 -5.265 12.207 -2.883 1.00 12.33 C ATOM 58 CD PRO A 5 -4.391 11.002 -2.673 1.00 4.34 C ATOM 0 HA PRO A 5 -5.988 10.151 -5.383 1.00 11.31 H new ATOM 0 HB2 PRO A 5 -6.537 12.736 -4.523 1.00 63.41 H new ATOM 0 HB3 PRO A 5 -7.091 11.350 -3.604 1.00 63.41 H new ATOM 0 HG2 PRO A 5 -4.668 13.081 -3.145 1.00 12.33 H new ATOM 0 HG3 PRO A 5 -5.812 12.456 -1.973 1.00 12.33 H new ATOM 0 HD2 PRO A 5 -3.385 11.284 -2.363 1.00 4.34 H new ATOM 0 HD3 PRO A 5 -4.790 10.346 -1.900 1.00 4.34 H new ATOM 66 N PRO A 6 -5.573 12.055 -7.044 1.00 24.42 N ATOM 67 CA PRO A 6 -5.114 12.816 -8.209 1.00 42.14 C ATOM 68 C PRO A 6 -4.777 14.262 -7.861 1.00 71.04 C ATOM 69 O PRO A 6 -5.610 15.157 -8.009 1.00 64.25 O ATOM 70 CB PRO A 6 -6.310 12.760 -9.163 1.00 11.22 C ATOM 71 CG PRO A 6 -7.491 12.558 -8.277 1.00 70.15 C ATOM 72 CD PRO A 6 -7.006 11.725 -7.124 1.00 24.15 C ATOM 0 HA PRO A 6 -4.197 12.404 -8.629 1.00 42.14 H new ATOM 0 HB2 PRO A 6 -6.400 13.681 -9.739 1.00 11.22 H new ATOM 0 HB3 PRO A 6 -6.208 11.944 -9.879 1.00 11.22 H new ATOM 0 HG2 PRO A 6 -7.886 13.513 -7.930 1.00 70.15 H new ATOM 0 HG3 PRO A 6 -8.297 12.054 -8.810 1.00 70.15 H new ATOM 0 HD2 PRO A 6 -7.528 11.975 -6.200 1.00 24.15 H new ATOM 0 HD3 PRO A 6 -7.164 10.661 -7.302 1.00 24.15 H new ATOM 80 N VAL A 7 -3.551 14.484 -7.398 1.00 51.32 N ATOM 81 CA VAL A 7 -3.104 15.822 -7.031 1.00 2.45 C ATOM 82 C VAL A 7 -1.906 16.251 -7.870 1.00 4.31 C ATOM 83 O VAL A 7 -0.771 16.305 -7.395 1.00 0.40 O ATOM 84 CB VAL A 7 -2.725 15.898 -5.539 1.00 75.23 C ATOM 85 CG1 VAL A 7 -2.415 17.332 -5.139 1.00 22.11 C ATOM 86 CG2 VAL A 7 -3.840 15.325 -4.678 1.00 34.54 C ATOM 0 H VAL A 7 -2.850 13.755 -7.268 1.00 51.32 H new ATOM 0 HA VAL A 7 -3.938 16.497 -7.222 1.00 2.45 H new ATOM 0 HB VAL A 7 -1.828 15.300 -5.378 1.00 75.23 H new ATOM 0 HG11 VAL A 7 -2.150 17.366 -4.082 1.00 22.11 H new ATOM 0 HG12 VAL A 7 -1.581 17.704 -5.735 1.00 22.11 H new ATOM 0 HG13 VAL A 7 -3.292 17.956 -5.313 1.00 22.11 H new ATOM 0 HG21 VAL A 7 -3.556 15.386 -3.627 1.00 34.54 H new ATOM 0 HG22 VAL A 7 -4.755 15.895 -4.841 1.00 34.54 H new ATOM 0 HG23 VAL A 7 -4.009 14.283 -4.948 1.00 34.54 H new ATOM 96 N PRO A 8 -2.161 16.565 -9.149 1.00 21.52 N ATOM 97 CA PRO A 8 -1.116 16.996 -10.082 1.00 62.40 C ATOM 98 C PRO A 8 -0.576 18.382 -9.748 1.00 10.02 C ATOM 99 O PRO A 8 -1.306 19.362 -9.888 1.00 72.23 O ATOM 100 CB PRO A 8 -1.833 17.013 -11.434 1.00 63.43 C ATOM 101 CG PRO A 8 -3.270 17.216 -11.099 1.00 21.44 C ATOM 102 CD PRO A 8 -3.490 16.523 -9.782 1.00 65.43 C ATOM 0 HA PRO A 8 -0.247 16.338 -10.053 1.00 62.40 H new ATOM 0 HB2 PRO A 8 -1.458 17.814 -12.071 1.00 63.43 H new ATOM 0 HB3 PRO A 8 -1.681 16.079 -11.974 1.00 63.43 H new ATOM 0 HG2 PRO A 8 -3.508 18.277 -11.026 1.00 21.44 H new ATOM 0 HG3 PRO A 8 -3.914 16.798 -11.873 1.00 21.44 H new ATOM 0 HD2 PRO A 8 -4.239 17.035 -9.178 1.00 65.43 H new ATOM 0 HD3 PRO A 8 -3.838 15.499 -9.920 1.00 65.43 H new HETATM 110 N NH2 A 9 0.676 18.435 -9.318 1.00 63.22 N TER 113 NH2 A 9