USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 67 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.36 X(o=-0.36,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.099 X(o=-0.099,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.052 8.555 3.187 1.00 35.02 N ATOM 11 CA ASN A 2 -0.909 7.232 3.784 1.00 23.22 C ATOM 12 C ASN A 2 0.175 6.428 3.073 1.00 11.22 C ATOM 13 O ASN A 2 0.798 6.907 2.125 1.00 23.24 O ATOM 14 CB ASN A 2 -2.239 6.478 3.726 1.00 25.43 C ATOM 15 CG ASN A 2 -3.093 6.715 4.957 1.00 61.34 C ATOM 16 OD1 ASN A 2 -3.038 5.951 5.921 1.00 74.23 O ATOM 17 ND2 ASN A 2 -3.887 7.778 4.932 1.00 13.52 N ATOM 0 HA ASN A 2 -0.616 7.361 4.826 1.00 23.22 H new ATOM 0 HB2 ASN A 2 -2.791 6.789 2.839 1.00 25.43 H new ATOM 0 HB3 ASN A 2 -2.044 5.411 3.623 1.00 25.43 H new ATOM 0 HD21 ASN A 2 -4.483 7.988 5.733 1.00 13.52 H new ATOM 0 HD22 ASN A 2 -3.901 8.385 4.112 1.00 13.52 H new ATOM 24 N HIS A 3 0.396 5.202 3.538 1.00 33.02 N ATOM 25 CA HIS A 3 1.404 4.330 2.945 1.00 4.00 C ATOM 26 C HIS A 3 0.856 3.627 1.709 1.00 15.34 C ATOM 27 O HIS A 3 -0.228 3.956 1.225 1.00 31.02 O ATOM 28 CB HIS A 3 1.878 3.294 3.966 1.00 63.21 C ATOM 29 CG HIS A 3 3.375 3.186 4.062 1.00 64.32 C ATOM 30 ND1 HIS A 3 4.135 4.050 4.833 1.00 65.03 N ATOM 31 CD2 HIS A 3 4.225 2.301 3.469 1.00 13.11 C ATOM 32 CE1 HIS A 3 5.401 3.682 4.697 1.00 34.20 C ATOM 33 NE2 HIS A 3 5.505 2.629 3.882 1.00 3.31 N ATOM 0 H HIS A 3 -0.109 4.790 4.323 1.00 33.02 H new ATOM 0 HA HIS A 3 2.250 4.948 2.645 1.00 4.00 H new ATOM 0 HB2 HIS A 3 1.477 3.552 4.946 1.00 63.21 H new ATOM 0 HB3 HIS A 3 1.468 2.320 3.700 1.00 63.21 H new ATOM 0 HD2 HIS A 3 3.952 1.496 2.803 1.00 13.11 H new ATOM 0 HE1 HIS A 3 6.236 4.168 5.180 1.00 34.20 H new ATOM 0 HE2 HIS A 3 6.367 2.155 3.614 1.00 3.31 H new ATOM 41 N TRP A 4 1.610 2.659 1.201 1.00 3.33 N ATOM 42 CA TRP A 4 1.199 1.910 0.019 1.00 32.12 C ATOM 43 C TRP A 4 0.847 0.471 0.381 1.00 11.12 C ATOM 44 O TRP A 4 -0.177 -0.054 -0.052 1.00 35.31 O ATOM 45 CB TRP A 4 2.309 1.927 -1.033 1.00 73.34 C ATOM 46 CG TRP A 4 3.641 1.493 -0.498 1.00 2.21 C ATOM 47 CD1 TRP A 4 4.563 2.275 0.138 1.00 64.31 C ATOM 48 CD2 TRP A 4 4.200 0.176 -0.554 1.00 53.40 C ATOM 49 NE1 TRP A 4 5.661 1.523 0.481 1.00 23.45 N ATOM 50 CE2 TRP A 4 5.462 0.232 0.068 1.00 42.42 C ATOM 51 CE3 TRP A 4 3.756 -1.045 -1.068 1.00 42.10 C ATOM 52 CZ2 TRP A 4 6.283 -0.886 0.187 1.00 1.42 C ATOM 53 CZ3 TRP A 4 4.572 -2.153 -0.949 1.00 33.53 C ATOM 54 CH2 TRP A 4 5.823 -2.068 -0.326 1.00 62.35 C ATOM 0 H TRP A 4 2.509 2.374 1.589 1.00 3.33 H new ATOM 0 HA TRP A 4 0.311 2.389 -0.393 1.00 32.12 H new ATOM 0 HB2 TRP A 4 2.027 1.274 -1.859 1.00 73.34 H new ATOM 0 HB3 TRP A 4 2.399 2.934 -1.439 1.00 73.34 H new ATOM 0 HD1 TRP A 4 4.446 3.329 0.341 1.00 64.31 H new ATOM 0 HE1 TRP A 4 6.489 1.870 0.965 1.00 23.45 H new ATOM 0 HE3 TRP A 4 2.792 -1.121 -1.550 1.00 42.10 H new ATOM 0 HZ2 TRP A 4 7.248 -0.823 0.667 1.00 1.42 H new ATOM 0 HZ3 TRP A 4 4.239 -3.102 -1.343 1.00 33.53 H new ATOM 0 HH2 TRP A 4 6.437 -2.953 -0.249 1.00 62.35 H new ATOM 65 N ALA A 5 1.703 -0.160 1.178 1.00 23.13 N ATOM 66 CA ALA A 5 1.480 -1.537 1.601 1.00 23.23 C ATOM 67 C ALA A 5 0.094 -1.705 2.214 1.00 20.30 C ATOM 68 O ALA A 5 -0.494 -2.785 2.156 1.00 71.55 O ATOM 69 CB ALA A 5 2.552 -1.965 2.591 1.00 53.15 C ATOM 0 H ALA A 5 2.557 0.261 1.544 1.00 23.13 H new ATOM 0 HA ALA A 5 1.539 -2.176 0.720 1.00 23.23 H new ATOM 0 HB1 ALA A 5 2.373 -2.995 2.898 1.00 53.15 H new ATOM 0 HB2 ALA A 5 3.532 -1.892 2.120 1.00 53.15 H new ATOM 0 HB3 ALA A 5 2.520 -1.315 3.465 1.00 53.15 H new ATOM 75 N VAL A 6 -0.423 -0.631 2.802 1.00 13.01 N ATOM 76 CA VAL A 6 -1.742 -0.660 3.425 1.00 44.34 C ATOM 77 C VAL A 6 -2.789 -1.216 2.468 1.00 21.04 C ATOM 78 O VAL A 6 -3.772 -1.825 2.891 1.00 43.23 O ATOM 79 CB VAL A 6 -2.173 0.742 3.887 1.00 62.32 C ATOM 80 CG1 VAL A 6 -1.222 1.275 4.948 1.00 73.22 C ATOM 81 CG2 VAL A 6 -2.250 1.694 2.702 1.00 13.23 C ATOM 0 H VAL A 6 0.051 0.270 2.860 1.00 13.01 H new ATOM 0 HA VAL A 6 -1.669 -1.313 4.295 1.00 44.34 H new ATOM 0 HB VAL A 6 -3.166 0.667 4.330 1.00 62.32 H new ATOM 0 HG11 VAL A 6 -1.545 2.268 5.261 1.00 73.22 H new ATOM 0 HG12 VAL A 6 -1.224 0.605 5.808 1.00 73.22 H new ATOM 0 HG13 VAL A 6 -0.214 1.334 4.537 1.00 73.22 H new ATOM 0 HG21 VAL A 6 -2.556 2.681 3.048 1.00 13.23 H new ATOM 0 HG22 VAL A 6 -1.271 1.763 2.227 1.00 13.23 H new ATOM 0 HG23 VAL A 6 -2.977 1.320 1.981 1.00 13.23 H new ATOM 91 N GLY A 7 -2.574 -1.002 1.174 1.00 0.13 N ATOM 92 CA GLY A 7 -3.509 -1.486 0.176 1.00 32.42 C ATOM 93 C GLY A 7 -2.861 -2.432 -0.815 1.00 73.35 C ATOM 94 O GLY A 7 -3.509 -3.345 -1.329 1.00 71.22 O ATOM 0 H GLY A 7 -1.768 -0.502 0.799 1.00 0.13 H new ATOM 0 HA2 GLY A 7 -4.335 -1.995 0.673 1.00 32.42 H new ATOM 0 HA3 GLY A 7 -3.934 -0.638 -0.361 1.00 32.42 H new ATOM 98 N HIS A 8 -1.577 -2.215 -1.086 1.00 2.33 N ATOM 99 CA HIS A 8 -0.841 -3.055 -2.024 1.00 23.01 C ATOM 100 C HIS A 8 -0.466 -4.386 -1.381 1.00 72.33 C ATOM 101 O HIS A 8 -0.176 -5.362 -2.074 1.00 12.00 O ATOM 102 CB HIS A 8 0.417 -2.334 -2.505 1.00 61.50 C ATOM 103 CG HIS A 8 0.420 -2.033 -3.979 1.00 12.25 C ATOM 104 ND1 HIS A 8 1.543 -2.204 -4.771 1.00 32.25 N ATOM 105 CD2 HIS A 8 -0.584 -1.571 -4.777 1.00 55.11 C ATOM 106 CE1 HIS A 8 1.208 -1.852 -6.004 1.00 61.21 C ATOM 107 NE2 HIS A 8 -0.068 -1.462 -6.057 1.00 12.33 N ATOM 0 H HIS A 8 -1.026 -1.465 -0.669 1.00 2.33 H new ATOM 0 HA HIS A 8 -1.486 -3.255 -2.880 1.00 23.01 H new ATOM 0 HB2 HIS A 8 0.522 -1.400 -1.953 1.00 61.50 H new ATOM 0 HB3 HIS A 8 1.288 -2.945 -2.267 1.00 61.50 H new ATOM 0 HD2 HIS A 8 -1.592 -1.335 -4.469 1.00 55.11 H new ATOM 0 HE1 HIS A 8 1.877 -1.877 -6.852 1.00 61.21 H new ATOM 0 HE2 HIS A 8 -0.569 -1.143 -6.886 1.00 12.33 H new ATOM 115 N LEU A 9 -0.472 -4.419 -0.053 1.00 14.01 N ATOM 116 CA LEU A 9 -0.132 -5.632 0.684 1.00 1.52 C ATOM 117 C LEU A 9 -1.280 -6.056 1.594 1.00 75.42 C ATOM 118 O LEU A 9 -1.961 -7.046 1.328 1.00 32.41 O ATOM 119 CB LEU A 9 1.135 -5.410 1.513 1.00 15.43 C ATOM 120 CG LEU A 9 2.461 -5.636 0.785 1.00 41.32 C ATOM 121 CD1 LEU A 9 3.633 -5.330 1.705 1.00 33.42 C ATOM 122 CD2 LEU A 9 2.547 -7.062 0.264 1.00 71.31 C ATOM 0 H LEU A 9 -0.708 -3.620 0.536 1.00 14.01 H new ATOM 0 HA LEU A 9 0.048 -6.428 -0.038 1.00 1.52 H new ATOM 0 HB2 LEU A 9 1.122 -4.389 1.894 1.00 15.43 H new ATOM 0 HB3 LEU A 9 1.100 -6.073 2.378 1.00 15.43 H new ATOM 0 HG LEU A 9 2.507 -4.957 -0.066 1.00 41.32 H new ATOM 0 HD11 LEU A 9 4.568 -5.496 1.170 1.00 33.42 H new ATOM 0 HD12 LEU A 9 3.580 -4.290 2.029 1.00 33.42 H new ATOM 0 HD13 LEU A 9 3.592 -5.984 2.576 1.00 33.42 H new ATOM 0 HD21 LEU A 9 3.497 -7.205 -0.251 1.00 71.31 H new ATOM 0 HD22 LEU A 9 2.479 -7.759 1.099 1.00 71.31 H new ATOM 0 HD23 LEU A 9 1.727 -7.246 -0.430 1.00 71.31 H new ATOM 134 N MET A 10 -1.490 -5.300 2.665 1.00 5.11 N ATOM 135 CA MET A 10 -2.560 -5.596 3.612 1.00 51.11 C ATOM 136 C MET A 10 -3.677 -4.563 3.511 1.00 72.51 C ATOM 137 O MET A 10 -4.391 -4.308 4.482 1.00 53.12 O ATOM 138 CB MET A 10 -2.010 -5.632 5.040 1.00 74.11 C ATOM 139 CG MET A 10 -1.375 -4.323 5.480 1.00 54.33 C ATOM 140 SD MET A 10 0.410 -4.296 5.224 1.00 21.43 S ATOM 141 CE MET A 10 0.833 -2.718 5.958 1.00 73.42 C ATOM 0 H MET A 10 -0.934 -4.478 2.900 1.00 5.11 H new ATOM 0 HA MET A 10 -2.971 -6.574 3.363 1.00 51.11 H new ATOM 0 HB2 MET A 10 -2.819 -5.882 5.726 1.00 74.11 H new ATOM 0 HB3 MET A 10 -1.270 -6.429 5.116 1.00 74.11 H new ATOM 0 HG2 MET A 10 -1.830 -3.500 4.929 1.00 54.33 H new ATOM 0 HG3 MET A 10 -1.589 -4.157 6.536 1.00 54.33 H new ATOM 0 HE1 MET A 10 1.908 -2.556 5.878 1.00 73.42 H new ATOM 0 HE2 MET A 10 0.306 -1.920 5.435 1.00 73.42 H new ATOM 0 HE3 MET A 10 0.543 -2.716 7.009 1.00 73.42 H new