USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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= -0.218 X(o=-0.22,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.014) USER MOD Single : A 10 MET CE :methyl 152:sc= -0.457 (180deg=-0.497) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.389 10.988 1.377 1.00 23.11 N ATOM 2 CA GLY A 1 -0.401 10.799 2.580 1.00 44.12 C ATOM 3 C GLY A 1 -0.123 9.470 3.254 1.00 40.44 C ATOM 4 O GLY A 1 0.935 9.280 3.854 1.00 1.12 O ATOM 0 H1 GLY A 1 0.162 11.911 0.954 1.00 23.11 H new ATOM 0 H2 GLY A 1 1.400 10.956 1.617 1.00 23.11 H new ATOM 0 H3 GLY A 1 0.171 10.232 0.696 1.00 23.11 H new ATOM 0 HA2 GLY A 1 -0.191 11.608 3.279 1.00 44.12 H new ATOM 0 HA3 GLY A 1 -1.460 10.861 2.329 1.00 44.12 H new ATOM 10 N ASN A 2 -1.074 8.547 3.155 1.00 3.54 N ATOM 11 CA ASN A 2 -0.927 7.230 3.763 1.00 54.34 C ATOM 12 C ASN A 2 0.159 6.424 3.056 1.00 33.52 C ATOM 13 O ASN A 2 0.774 6.896 2.099 1.00 52.30 O ATOM 14 CB ASN A 2 -2.255 6.471 3.713 1.00 51.32 C ATOM 15 CG ASN A 2 -3.097 6.699 4.952 1.00 24.32 C ATOM 16 OD1 ASN A 2 -3.944 7.592 4.986 1.00 2.03 O ATOM 17 ND2 ASN A 2 -2.867 5.890 5.980 1.00 44.43 N ATOM 0 H ASN A 2 -1.955 8.687 2.660 1.00 3.54 H new ATOM 0 HA ASN A 2 -0.634 7.368 4.804 1.00 54.34 H new ATOM 0 HB2 ASN A 2 -2.816 6.784 2.833 1.00 51.32 H new ATOM 0 HB3 ASN A 2 -2.057 5.405 3.602 1.00 51.32 H new ATOM 0 HD21 ASN A 2 -3.402 5.996 6.842 1.00 44.43 H new ATOM 0 HD22 ASN A 2 -2.155 5.163 5.908 1.00 44.43 H new ATOM 24 N HIS A 3 0.388 5.204 3.532 1.00 1.00 N ATOM 25 CA HIS A 3 1.398 4.331 2.946 1.00 41.42 C ATOM 26 C HIS A 3 0.855 3.628 1.706 1.00 12.22 C ATOM 27 O HIS A 3 -0.225 3.958 1.216 1.00 4.11 O ATOM 28 CB HIS A 3 1.867 3.294 3.968 1.00 13.53 C ATOM 29 CG HIS A 3 3.363 3.207 4.094 1.00 62.25 C ATOM 30 ND1 HIS A 3 4.094 4.069 4.895 1.00 62.22 N ATOM 31 CD2 HIS A 3 4.239 2.345 3.506 1.00 75.35 C ATOM 32 CE1 HIS A 3 5.367 3.723 4.780 1.00 35.03 C ATOM 33 NE2 HIS A 3 5.504 2.686 3.950 1.00 24.03 N ATOM 0 H HIS A 3 -0.113 4.798 4.322 1.00 1.00 H new ATOM 0 HA HIS A 3 2.247 4.949 2.652 1.00 41.42 H new ATOM 0 HB2 HIS A 3 1.442 3.538 4.942 1.00 13.53 H new ATOM 0 HB3 HIS A 3 1.477 2.316 3.686 1.00 13.53 H new ATOM 0 HD2 HIS A 3 3.992 1.546 2.822 1.00 75.35 H new ATOM 0 HE1 HIS A 3 6.184 4.213 5.289 1.00 35.03 H new ATOM 0 HE2 HIS A 3 6.379 2.230 3.691 1.00 24.03 H new ATOM 41 N TRP A 4 1.610 2.658 1.204 1.00 54.13 N ATOM 42 CA TRP A 4 1.204 1.908 0.020 1.00 0.15 C ATOM 43 C TRP A 4 0.851 0.469 0.382 1.00 15.53 C ATOM 44 O TRP A 4 -0.174 -0.055 -0.053 1.00 52.22 O ATOM 45 CB TRP A 4 2.319 1.925 -1.027 1.00 51.30 C ATOM 46 CG TRP A 4 3.649 1.496 -0.486 1.00 30.13 C ATOM 47 CD1 TRP A 4 4.567 2.282 0.148 1.00 41.14 C ATOM 48 CD2 TRP A 4 4.209 0.179 -0.532 1.00 44.13 C ATOM 49 NE1 TRP A 4 5.666 1.534 0.500 1.00 1.13 N ATOM 50 CE2 TRP A 4 5.469 0.240 0.093 1.00 50.25 C ATOM 51 CE3 TRP A 4 3.768 -1.045 -1.040 1.00 72.42 C ATOM 52 CZ2 TRP A 4 6.291 -0.877 0.222 1.00 42.44 C ATOM 53 CZ3 TRP A 4 4.585 -2.153 -0.912 1.00 44.41 C ATOM 54 CH2 TRP A 4 5.834 -2.062 -0.285 1.00 75.25 C ATOM 0 H TRP A 4 2.506 2.372 1.598 1.00 54.13 H new ATOM 0 HA TRP A 4 0.317 2.386 -0.396 1.00 0.15 H new ATOM 0 HB2 TRP A 4 2.042 1.269 -1.853 1.00 51.30 H new ATOM 0 HB3 TRP A 4 2.409 2.932 -1.435 1.00 51.30 H new ATOM 0 HD1 TRP A 4 4.448 3.337 0.345 1.00 41.14 H new ATOM 0 HE1 TRP A 4 6.492 1.885 0.985 1.00 1.13 H new ATOM 0 HE3 TRP A 4 2.806 -1.125 -1.524 1.00 72.42 H new ATOM 0 HZ2 TRP A 4 7.255 -0.810 0.705 1.00 42.44 H new ATOM 0 HZ3 TRP A 4 4.255 -3.104 -1.302 1.00 44.41 H new ATOM 0 HH2 TRP A 4 6.449 -2.946 -0.200 1.00 75.25 H new ATOM 65 N ALA A 5 1.705 -0.163 1.180 1.00 52.10 N ATOM 66 CA ALA A 5 1.481 -1.540 1.601 1.00 31.24 C ATOM 67 C ALA A 5 0.095 -1.708 2.214 1.00 41.53 C ATOM 68 O ALA A 5 -0.495 -2.787 2.156 1.00 60.05 O ATOM 69 CB ALA A 5 2.554 -1.970 2.590 1.00 75.11 C ATOM 0 H ALA A 5 2.559 0.257 1.548 1.00 52.10 H new ATOM 0 HA ALA A 5 1.539 -2.178 0.719 1.00 31.24 H new ATOM 0 HB1 ALA A 5 2.375 -3.001 2.896 1.00 75.11 H new ATOM 0 HB2 ALA A 5 3.534 -1.897 2.118 1.00 75.11 H new ATOM 0 HB3 ALA A 5 2.523 -1.321 3.465 1.00 75.11 H new ATOM 75 N VAL A 6 -0.421 -0.633 2.803 1.00 70.20 N ATOM 76 CA VAL A 6 -1.740 -0.661 3.427 1.00 45.31 C ATOM 77 C VAL A 6 -2.787 -1.214 2.470 1.00 3.41 C ATOM 78 O VAL A 6 -3.771 -1.820 2.893 1.00 15.15 O ATOM 79 CB VAL A 6 -2.169 0.741 3.890 1.00 40.34 C ATOM 80 CG1 VAL A 6 -1.216 1.272 4.950 1.00 41.12 C ATOM 81 CG2 VAL A 6 -2.245 1.694 2.706 1.00 3.10 C ATOM 0 H VAL A 6 0.054 0.268 2.861 1.00 70.20 H new ATOM 0 HA VAL A 6 -1.668 -1.315 4.296 1.00 45.31 H new ATOM 0 HB VAL A 6 -3.162 0.667 4.334 1.00 40.34 H new ATOM 0 HG11 VAL A 6 -1.538 2.265 5.264 1.00 41.12 H new ATOM 0 HG12 VAL A 6 -1.218 0.602 5.809 1.00 41.12 H new ATOM 0 HG13 VAL A 6 -0.209 1.330 4.537 1.00 41.12 H new ATOM 0 HG21 VAL A 6 -2.550 2.681 3.053 1.00 3.10 H new ATOM 0 HG22 VAL A 6 -1.266 1.763 2.231 1.00 3.10 H new ATOM 0 HG23 VAL A 6 -2.973 1.322 1.985 1.00 3.10 H new ATOM 91 N GLY A 7 -2.572 -1.000 1.175 1.00 1.50 N ATOM 92 CA GLY A 7 -3.508 -1.483 0.177 1.00 12.22 C ATOM 93 C GLY A 7 -2.861 -2.430 -0.815 1.00 22.23 C ATOM 94 O GLY A 7 -3.510 -3.342 -1.327 1.00 64.11 O ATOM 0 H GLY A 7 -1.766 -0.500 0.800 1.00 1.50 H new ATOM 0 HA2 GLY A 7 -4.334 -1.991 0.674 1.00 12.22 H new ATOM 0 HA3 GLY A 7 -3.932 -0.634 -0.359 1.00 12.22 H new ATOM 98 N HIS A 8 -1.578 -2.213 -1.087 1.00 1.23 N ATOM 99 CA HIS A 8 -0.843 -3.053 -2.026 1.00 45.32 C ATOM 100 C HIS A 8 -0.469 -4.385 -1.383 1.00 2.10 C ATOM 101 O HIS A 8 -0.183 -5.362 -2.077 1.00 11.04 O ATOM 102 CB HIS A 8 0.415 -2.333 -2.508 1.00 44.33 C ATOM 103 CG HIS A 8 0.415 -2.029 -3.982 1.00 23.30 C ATOM 104 ND1 HIS A 8 1.555 -2.133 -4.762 1.00 20.42 N ATOM 105 CD2 HIS A 8 -0.605 -1.623 -4.789 1.00 61.14 C ATOM 106 CE1 HIS A 8 1.213 -1.798 -5.997 1.00 15.33 C ATOM 107 NE2 HIS A 8 -0.083 -1.482 -6.062 1.00 62.21 N ATOM 0 H HIS A 8 -1.026 -1.463 -0.671 1.00 1.23 H new ATOM 0 HA HIS A 8 -1.488 -3.252 -2.882 1.00 45.32 H new ATOM 0 HB2 HIS A 8 0.523 -1.400 -1.954 1.00 44.33 H new ATOM 0 HB3 HIS A 8 1.285 -2.946 -2.273 1.00 44.33 H new ATOM 0 HD2 HIS A 8 -1.628 -1.445 -4.491 1.00 61.14 H new ATOM 0 HE1 HIS A 8 1.891 -1.782 -6.838 1.00 15.33 H new ATOM 0 HE2 HIS A 8 -0.593 -1.191 -6.896 1.00 62.21 H new ATOM 115 N LEU A 9 -0.472 -4.417 -0.056 1.00 62.33 N ATOM 116 CA LEU A 9 -0.133 -5.631 0.681 1.00 41.45 C ATOM 117 C LEU A 9 -1.281 -6.055 1.591 1.00 60.13 C ATOM 118 O LEU A 9 -1.966 -7.041 1.322 1.00 65.21 O ATOM 119 CB LEU A 9 1.134 -5.409 1.509 1.00 63.44 C ATOM 120 CG LEU A 9 2.460 -5.637 0.782 1.00 70.20 C ATOM 121 CD1 LEU A 9 3.632 -5.333 1.702 1.00 45.23 C ATOM 122 CD2 LEU A 9 2.545 -7.064 0.262 1.00 23.24 C ATOM 0 H LEU A 9 -0.705 -3.617 0.533 1.00 62.33 H new ATOM 0 HA LEU A 9 0.046 -6.428 -0.041 1.00 41.45 H new ATOM 0 HB2 LEU A 9 1.122 -4.387 1.888 1.00 63.44 H new ATOM 0 HB3 LEU A 9 1.099 -6.071 2.375 1.00 63.44 H new ATOM 0 HG LEU A 9 2.507 -4.958 -0.069 1.00 70.20 H new ATOM 0 HD11 LEU A 9 4.567 -5.501 1.168 1.00 45.23 H new ATOM 0 HD12 LEU A 9 3.580 -4.293 2.026 1.00 45.23 H new ATOM 0 HD13 LEU A 9 3.590 -5.987 2.573 1.00 45.23 H new ATOM 0 HD21 LEU A 9 3.495 -7.208 -0.252 1.00 23.24 H new ATOM 0 HD22 LEU A 9 2.476 -7.760 1.098 1.00 23.24 H new ATOM 0 HD23 LEU A 9 1.725 -7.248 -0.432 1.00 23.24 H new ATOM 134 N MET A 10 -1.486 -5.302 2.667 1.00 12.22 N ATOM 135 CA MET A 10 -2.555 -5.598 3.613 1.00 63.12 C ATOM 136 C MET A 10 -3.723 -4.634 3.434 1.00 20.22 C ATOM 137 O MET A 10 -4.709 -4.693 4.172 1.00 72.33 O ATOM 138 CB MET A 10 -2.030 -5.519 5.048 1.00 71.44 C ATOM 139 CG MET A 10 -1.399 -4.180 5.392 1.00 60.14 C ATOM 140 SD MET A 10 0.399 -4.201 5.248 1.00 12.23 S ATOM 141 CE MET A 10 0.793 -2.511 5.691 1.00 42.23 C ATOM 0 H MET A 10 -0.926 -4.483 2.905 1.00 12.22 H new ATOM 0 HA MET A 10 -2.909 -6.610 3.417 1.00 63.12 H new ATOM 0 HB2 MET A 10 -2.852 -5.712 5.738 1.00 71.44 H new ATOM 0 HB3 MET A 10 -1.294 -6.308 5.201 1.00 71.44 H new ATOM 0 HG2 MET A 10 -1.803 -3.412 4.732 1.00 60.14 H new ATOM 0 HG3 MET A 10 -1.675 -3.904 6.410 1.00 60.14 H new ATOM 0 HE1 MET A 10 1.791 -2.473 6.127 1.00 42.23 H new ATOM 0 HE2 MET A 10 0.762 -1.885 4.800 1.00 42.23 H new ATOM 0 HE3 MET A 10 0.066 -2.146 6.416 1.00 42.23 H new TER 151 MET A 10