USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.177 X(o=-0.18,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.372 8.444 -2.182 1.00 22.52 N ATOM 2 CA GLY A 1 2.312 9.377 -2.520 1.00 2.10 C ATOM 3 C GLY A 1 1.252 9.465 -1.440 1.00 3.02 C ATOM 4 O GLY A 1 1.526 9.918 -0.328 1.00 62.34 O ATOM 0 H1 GLY A 1 4.071 8.420 -2.951 1.00 22.52 H new ATOM 0 H2 GLY A 1 3.835 8.749 -1.302 1.00 22.52 H new ATOM 0 H3 GLY A 1 2.969 7.494 -2.050 1.00 22.52 H new ATOM 0 HA2 GLY A 1 2.741 10.365 -2.685 1.00 2.10 H new ATOM 0 HA3 GLY A 1 1.847 9.070 -3.457 1.00 2.10 H new ATOM 10 N ASN A 2 0.038 9.034 -1.766 1.00 33.12 N ATOM 11 CA ASN A 2 -1.067 9.069 -0.816 1.00 4.33 C ATOM 12 C ASN A 2 -1.134 7.774 -0.012 1.00 63.02 C ATOM 13 O ASN A 2 -1.597 7.762 1.130 1.00 74.11 O ATOM 14 CB ASN A 2 -2.390 9.297 -1.548 1.00 52.25 C ATOM 15 CG ASN A 2 -2.626 10.758 -1.875 1.00 22.55 C ATOM 16 OD1 ASN A 2 -3.167 11.508 -1.062 1.00 64.41 O ATOM 17 ND2 ASN A 2 -2.220 11.171 -3.070 1.00 45.50 N ATOM 0 H ASN A 2 -0.205 8.656 -2.682 1.00 33.12 H new ATOM 0 HA ASN A 2 -0.894 9.896 -0.127 1.00 4.33 H new ATOM 0 HB2 ASN A 2 -2.397 8.716 -2.470 1.00 52.25 H new ATOM 0 HB3 ASN A 2 -3.211 8.928 -0.933 1.00 52.25 H new ATOM 0 HD21 ASN A 2 -2.352 12.144 -3.345 1.00 45.50 H new ATOM 0 HD22 ASN A 2 -1.776 10.515 -3.713 1.00 45.50 H new ATOM 24 N HIS A 3 -0.669 6.684 -0.615 1.00 23.10 N ATOM 25 CA HIS A 3 -0.675 5.384 0.046 1.00 54.13 C ATOM 26 C HIS A 3 0.052 4.342 -0.800 1.00 40.32 C ATOM 27 O HIS A 3 -0.459 3.897 -1.827 1.00 44.14 O ATOM 28 CB HIS A 3 -2.108 4.929 0.312 1.00 44.00 C ATOM 29 CG HIS A 3 -2.249 4.018 1.500 1.00 73.41 C ATOM 30 ND1 HIS A 3 -3.372 4.021 2.311 1.00 5.15 N ATOM 31 CD2 HIS A 3 -1.387 3.083 1.991 1.00 3.31 C ATOM 32 CE1 HIS A 3 -3.175 3.110 3.254 1.00 63.41 C ATOM 33 NE2 HIS A 3 -1.987 2.517 3.100 1.00 1.03 N ATOM 0 H HIS A 3 -0.284 6.675 -1.559 1.00 23.10 H new ATOM 0 HA HIS A 3 -0.152 5.486 0.997 1.00 54.13 H new ATOM 0 HB2 HIS A 3 -2.735 5.807 0.464 1.00 44.00 H new ATOM 0 HB3 HIS A 3 -2.486 4.417 -0.573 1.00 44.00 H new ATOM 0 HD2 HIS A 3 -0.417 2.832 1.589 1.00 3.31 H new ATOM 0 HE1 HIS A 3 -3.879 2.879 4.040 1.00 63.41 H new ATOM 0 HE2 HIS A 3 -1.596 1.783 3.691 1.00 1.03 H new ATOM 41 N TRP A 4 1.245 3.959 -0.361 1.00 34.50 N ATOM 42 CA TRP A 4 2.042 2.971 -1.078 1.00 4.30 C ATOM 43 C TRP A 4 1.993 1.618 -0.376 1.00 71.13 C ATOM 44 O TRP A 4 2.077 0.572 -1.018 1.00 75.10 O ATOM 45 CB TRP A 4 3.492 3.444 -1.199 1.00 35.13 C ATOM 46 CG TRP A 4 4.345 2.538 -2.035 1.00 62.15 C ATOM 47 CD1 TRP A 4 4.709 2.728 -3.338 1.00 21.33 C ATOM 48 CD2 TRP A 4 4.938 1.301 -1.626 1.00 62.34 C ATOM 49 NE1 TRP A 4 5.493 1.683 -3.763 1.00 20.14 N ATOM 50 CE2 TRP A 4 5.649 0.795 -2.731 1.00 41.34 C ATOM 51 CE3 TRP A 4 4.938 0.573 -0.433 1.00 52.33 C ATOM 52 CZ2 TRP A 4 6.351 -0.406 -2.678 1.00 13.34 C ATOM 53 CZ3 TRP A 4 5.636 -0.619 -0.382 1.00 4.03 C ATOM 54 CH2 TRP A 4 6.335 -1.099 -1.498 1.00 42.31 C ATOM 0 H TRP A 4 1.682 4.318 0.488 1.00 34.50 H new ATOM 0 HA TRP A 4 1.620 2.857 -2.077 1.00 4.30 H new ATOM 0 HB2 TRP A 4 3.505 4.445 -1.631 1.00 35.13 H new ATOM 0 HB3 TRP A 4 3.926 3.522 -0.202 1.00 35.13 H new ATOM 0 HD1 TRP A 4 4.423 3.575 -3.944 1.00 21.33 H new ATOM 0 HE1 TRP A 4 5.894 1.584 -4.696 1.00 20.14 H new ATOM 0 HE3 TRP A 4 4.403 0.935 0.433 1.00 52.33 H new ATOM 0 HZ2 TRP A 4 6.889 -0.778 -3.538 1.00 13.34 H new ATOM 0 HZ3 TRP A 4 5.643 -1.191 0.534 1.00 4.03 H new ATOM 0 HH2 TRP A 4 6.871 -2.034 -1.425 1.00 42.31 H new ATOM 65 N ALA A 5 1.855 1.647 0.946 1.00 62.23 N ATOM 66 CA ALA A 5 1.791 0.423 1.734 1.00 74.32 C ATOM 67 C ALA A 5 0.628 -0.457 1.289 1.00 44.31 C ATOM 68 O ALA A 5 0.657 -1.676 1.463 1.00 54.14 O ATOM 69 CB ALA A 5 1.669 0.754 3.214 1.00 73.22 C ATOM 0 H ALA A 5 1.785 2.505 1.493 1.00 62.23 H new ATOM 0 HA ALA A 5 2.715 -0.132 1.572 1.00 74.32 H new ATOM 0 HB1 ALA A 5 1.622 -0.170 3.791 1.00 73.22 H new ATOM 0 HB2 ALA A 5 2.535 1.335 3.529 1.00 73.22 H new ATOM 0 HB3 ALA A 5 0.762 1.334 3.384 1.00 73.22 H new ATOM 75 N VAL A 6 -0.395 0.169 0.716 1.00 45.23 N ATOM 76 CA VAL A 6 -1.570 -0.559 0.245 1.00 1.45 C ATOM 77 C VAL A 6 -1.204 -1.526 -0.873 1.00 62.00 C ATOM 78 O VAL A 6 -1.802 -2.593 -1.005 1.00 51.34 O ATOM 79 CB VAL A 6 -2.661 0.405 -0.256 1.00 63.40 C ATOM 80 CG1 VAL A 6 -2.151 1.221 -1.434 1.00 12.30 C ATOM 81 CG2 VAL A 6 -3.916 -0.366 -0.636 1.00 42.40 C ATOM 0 H VAL A 6 -0.435 1.177 0.566 1.00 45.23 H new ATOM 0 HA VAL A 6 -1.957 -1.123 1.094 1.00 1.45 H new ATOM 0 HB VAL A 6 -2.914 1.093 0.551 1.00 63.40 H new ATOM 0 HG11 VAL A 6 -2.935 1.897 -1.775 1.00 12.30 H new ATOM 0 HG12 VAL A 6 -1.281 1.801 -1.126 1.00 12.30 H new ATOM 0 HG13 VAL A 6 -1.871 0.551 -2.247 1.00 12.30 H new ATOM 0 HG21 VAL A 6 -4.678 0.330 -0.988 1.00 42.40 H new ATOM 0 HG22 VAL A 6 -3.680 -1.077 -1.428 1.00 42.40 H new ATOM 0 HG23 VAL A 6 -4.290 -0.904 0.235 1.00 42.40 H new ATOM 91 N GLY A 7 -0.218 -1.146 -1.680 1.00 12.42 N ATOM 92 CA GLY A 7 0.211 -1.991 -2.779 1.00 32.31 C ATOM 93 C GLY A 7 1.020 -3.184 -2.311 1.00 20.11 C ATOM 94 O GLY A 7 1.133 -4.183 -3.021 1.00 12.40 O ATOM 0 H GLY A 7 0.292 -0.267 -1.592 1.00 12.42 H new ATOM 0 HA2 GLY A 7 -0.664 -2.341 -3.327 1.00 32.31 H new ATOM 0 HA3 GLY A 7 0.808 -1.402 -3.475 1.00 32.31 H new ATOM 98 N HIS A 8 1.587 -3.080 -1.113 1.00 41.23 N ATOM 99 CA HIS A 8 2.392 -4.159 -0.551 1.00 74.00 C ATOM 100 C HIS A 8 1.503 -5.273 -0.007 1.00 12.02 C ATOM 101 O HIS A 8 1.909 -6.435 0.047 1.00 50.41 O ATOM 102 CB HIS A 8 3.296 -3.625 0.561 1.00 64.22 C ATOM 103 CG HIS A 8 4.179 -4.676 1.174 1.00 15.21 C ATOM 104 ND1 HIS A 8 5.347 -5.110 0.571 1.00 42.11 N ATOM 105 CD2 HIS A 8 4.036 -5.364 2.343 1.00 21.44 C ATOM 106 CE1 HIS A 8 5.877 -6.029 1.364 1.00 20.53 C ATOM 107 NE2 HIS A 8 5.119 -6.216 2.448 1.00 2.11 N ATOM 0 H HIS A 8 1.504 -2.260 -0.513 1.00 41.23 H new ATOM 0 HA HIS A 8 3.012 -4.568 -1.348 1.00 74.00 H new ATOM 0 HB2 HIS A 8 3.920 -2.827 0.159 1.00 64.22 H new ATOM 0 HB3 HIS A 8 2.676 -3.183 1.341 1.00 64.22 H new ATOM 0 HD2 HIS A 8 3.228 -5.262 3.053 1.00 21.44 H new ATOM 0 HE1 HIS A 8 6.798 -6.556 1.162 1.00 20.53 H new ATOM 0 HE2 HIS A 8 5.305 -6.867 3.211 1.00 2.11 H new ATOM 115 N LEU A 9 0.289 -4.911 0.395 1.00 14.44 N ATOM 116 CA LEU A 9 -0.657 -5.881 0.936 1.00 41.44 C ATOM 117 C LEU A 9 -1.615 -6.369 -0.146 1.00 51.25 C ATOM 118 O LEU A 9 -1.995 -7.540 -0.171 1.00 52.03 O ATOM 119 CB LEU A 9 -1.448 -5.263 2.090 1.00 34.52 C ATOM 120 CG LEU A 9 -0.632 -4.473 3.115 1.00 13.42 C ATOM 121 CD1 LEU A 9 -1.551 -3.783 4.111 1.00 12.25 C ATOM 122 CD2 LEU A 9 0.348 -5.388 3.835 1.00 32.44 C ATOM 0 H LEU A 9 -0.063 -3.954 0.357 1.00 14.44 H new ATOM 0 HA LEU A 9 -0.091 -6.735 1.307 1.00 41.44 H new ATOM 0 HB2 LEU A 9 -2.206 -4.602 1.671 1.00 34.52 H new ATOM 0 HB3 LEU A 9 -1.975 -6.062 2.612 1.00 34.52 H new ATOM 0 HG LEU A 9 -0.063 -3.708 2.587 1.00 13.42 H new ATOM 0 HD11 LEU A 9 -0.953 -3.226 4.832 1.00 12.25 H new ATOM 0 HD12 LEU A 9 -2.212 -3.097 3.581 1.00 12.25 H new ATOM 0 HD13 LEU A 9 -2.147 -4.531 4.634 1.00 12.25 H new ATOM 0 HD21 LEU A 9 0.920 -4.810 4.560 1.00 32.44 H new ATOM 0 HD22 LEU A 9 -0.201 -6.175 4.351 1.00 32.44 H new ATOM 0 HD23 LEU A 9 1.028 -5.835 3.110 1.00 32.44 H new ATOM 134 N MET A 10 -1.999 -5.464 -1.041 1.00 51.34 N ATOM 135 CA MET A 10 -2.910 -5.804 -2.129 1.00 11.22 C ATOM 136 C MET A 10 -2.138 -6.117 -3.407 1.00 22.45 C ATOM 137 O MET A 10 -2.721 -6.219 -4.487 1.00 12.53 O ATOM 138 CB MET A 10 -3.890 -4.657 -2.379 1.00 1.40 C ATOM 139 CG MET A 10 -4.899 -4.464 -1.258 1.00 1.13 C ATOM 140 SD MET A 10 -6.460 -3.775 -1.838 1.00 74.35 S ATOM 141 CE MET A 10 -7.560 -4.264 -0.513 1.00 61.51 C ATOM 0 H MET A 10 -1.694 -4.491 -1.035 1.00 51.34 H new ATOM 0 HA MET A 10 -3.469 -6.693 -1.837 1.00 11.22 H new ATOM 0 HB2 MET A 10 -3.328 -3.733 -2.514 1.00 1.40 H new ATOM 0 HB3 MET A 10 -4.425 -4.844 -3.310 1.00 1.40 H new ATOM 0 HG2 MET A 10 -5.087 -5.423 -0.775 1.00 1.13 H new ATOM 0 HG3 MET A 10 -4.474 -3.804 -0.502 1.00 1.13 H new ATOM 0 HE1 MET A 10 -8.568 -3.909 -0.727 1.00 61.51 H new ATOM 0 HE2 MET A 10 -7.568 -5.351 -0.429 1.00 61.51 H new ATOM 0 HE3 MET A 10 -7.215 -3.830 0.425 1.00 61.51 H new TER 151 MET A 10