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= -0.433 K(o=-0.43,f=-1.7) USER MOD Single : A 3 HIS : no HD1:sc= -0.806 K(o=-0.81,f=-1.5) USER MOD Single : A 8 HIS : no HD1:sc= -0.168 X(o=-0.17,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.159 8.931 -2.928 1.00 13.00 N ATOM 2 CA GLY A 1 1.791 9.249 -3.295 1.00 55.03 C ATOM 3 C GLY A 1 0.888 9.406 -2.088 1.00 34.45 C ATOM 4 O GLY A 1 1.269 10.028 -1.097 1.00 1.03 O ATOM 0 H1 GLY A 1 3.736 8.834 -3.788 1.00 13.00 H new ATOM 0 H2 GLY A 1 3.546 9.694 -2.336 1.00 13.00 H new ATOM 0 H3 GLY A 1 3.177 8.037 -2.397 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.779 10.171 -3.876 1.00 55.03 H new ATOM 0 HA3 GLY A 1 1.398 8.462 -3.939 1.00 55.03 H new ATOM 10 N ASN A 2 -0.312 8.843 -2.171 1.00 1.34 N ATOM 11 CA ASN A 2 -1.272 8.925 -1.076 1.00 62.13 C ATOM 12 C ASN A 2 -1.092 7.763 -0.105 1.00 12.12 C ATOM 13 O ASN A 2 -1.293 7.910 1.101 1.00 70.44 O ATOM 14 CB ASN A 2 -2.701 8.930 -1.624 1.00 62.20 C ATOM 15 CG ASN A 2 -3.052 7.638 -2.336 1.00 54.21 C ATOM 16 OD1 ASN A 2 -3.314 6.617 -1.701 1.00 35.03 O ATOM 17 ND2 ASN A 2 -3.057 7.678 -3.664 1.00 63.32 N ATOM 0 H ASN A 2 -0.643 8.325 -2.985 1.00 1.34 H new ATOM 0 HA ASN A 2 -1.092 9.855 -0.537 1.00 62.13 H new ATOM 0 HB2 ASN A 2 -3.401 9.092 -0.804 1.00 62.20 H new ATOM 0 HB3 ASN A 2 -2.820 9.766 -2.314 1.00 62.20 H new ATOM 0 HD21 ASN A 2 -3.285 6.840 -4.199 1.00 63.32 H new ATOM 0 HD22 ASN A 2 -2.833 8.547 -4.149 1.00 63.32 H new ATOM 24 N HIS A 3 -0.711 6.606 -0.639 1.00 11.13 N ATOM 25 CA HIS A 3 -0.501 5.418 0.181 1.00 4.40 C ATOM 26 C HIS A 3 0.061 4.273 -0.656 1.00 1.35 C ATOM 27 O HIS A 3 -0.646 3.682 -1.471 1.00 52.32 O ATOM 28 CB HIS A 3 -1.815 4.986 0.837 1.00 12.34 C ATOM 29 CG HIS A 3 -1.626 4.284 2.155 1.00 74.13 C ATOM 30 ND1 HIS A 3 -1.502 4.971 3.351 1.00 14.23 N ATOM 31 CD2 HIS A 3 -1.545 2.953 2.432 1.00 60.34 C ATOM 32 CE1 HIS A 3 -1.351 4.066 4.306 1.00 63.24 C ATOM 33 NE2 HIS A 3 -1.371 2.831 3.797 1.00 75.15 N ATOM 0 H HIS A 3 -0.542 6.466 -1.635 1.00 11.13 H new ATOM 0 HA HIS A 3 0.221 5.667 0.958 1.00 4.40 H new ATOM 0 HB2 HIS A 3 -2.442 5.865 0.989 1.00 12.34 H new ATOM 0 HB3 HIS A 3 -2.352 4.325 0.156 1.00 12.34 H new ATOM 0 HD2 HIS A 3 -1.605 2.145 1.718 1.00 60.34 H new ATOM 0 HE1 HIS A 3 -1.228 4.295 5.354 1.00 63.24 H new ATOM 0 HE2 HIS A 3 -1.276 1.960 4.319 1.00 75.15 H new ATOM 41 N TRP A 4 1.337 3.968 -0.448 1.00 14.13 N ATOM 42 CA TRP A 4 1.995 2.894 -1.184 1.00 51.24 C ATOM 43 C TRP A 4 1.914 1.579 -0.417 1.00 3.24 C ATOM 44 O TRP A 4 1.951 0.501 -1.009 1.00 74.35 O ATOM 45 CB TRP A 4 3.457 3.253 -1.453 1.00 23.02 C ATOM 46 CG TRP A 4 4.219 2.164 -2.144 1.00 72.14 C ATOM 47 CD1 TRP A 4 4.498 2.080 -3.479 1.00 30.53 C ATOM 48 CD2 TRP A 4 4.798 1.004 -1.537 1.00 15.50 C ATOM 49 NE1 TRP A 4 5.215 0.937 -3.738 1.00 0.13 N ATOM 50 CE2 TRP A 4 5.413 0.260 -2.564 1.00 71.22 C ATOM 51 CE3 TRP A 4 4.858 0.521 -0.228 1.00 61.40 C ATOM 52 CZ2 TRP A 4 6.077 -0.939 -2.318 1.00 72.11 C ATOM 53 CZ3 TRP A 4 5.517 -0.669 0.014 1.00 33.55 C ATOM 54 CH2 TRP A 4 6.120 -1.388 -1.026 1.00 62.44 C ATOM 0 H TRP A 4 1.936 4.448 0.223 1.00 14.13 H new ATOM 0 HA TRP A 4 1.478 2.770 -2.136 1.00 51.24 H new ATOM 0 HB2 TRP A 4 3.496 4.156 -2.062 1.00 23.02 H new ATOM 0 HB3 TRP A 4 3.946 3.485 -0.507 1.00 23.02 H new ATOM 0 HD1 TRP A 4 4.199 2.805 -4.221 1.00 30.53 H new ATOM 0 HE1 TRP A 4 5.546 0.641 -4.656 1.00 0.13 H new ATOM 0 HE3 TRP A 4 4.397 1.068 0.581 1.00 61.40 H new ATOM 0 HZ2 TRP A 4 6.542 -1.495 -3.119 1.00 72.11 H new ATOM 0 HZ3 TRP A 4 5.568 -1.052 1.023 1.00 33.55 H new ATOM 0 HH2 TRP A 4 6.629 -2.314 -0.804 1.00 62.44 H new ATOM 65 N ALA A 5 1.804 1.675 0.904 1.00 23.52 N ATOM 66 CA ALA A 5 1.717 0.492 1.752 1.00 65.24 C ATOM 67 C ALA A 5 0.562 -0.406 1.321 1.00 44.50 C ATOM 68 O ALA A 5 0.582 -1.615 1.556 1.00 24.43 O ATOM 69 CB ALA A 5 1.557 0.899 3.209 1.00 5.10 C ATOM 0 H ALA A 5 1.773 2.560 1.410 1.00 23.52 H new ATOM 0 HA ALA A 5 2.643 -0.073 1.644 1.00 65.24 H new ATOM 0 HB1 ALA A 5 1.493 0.006 3.831 1.00 5.10 H new ATOM 0 HB2 ALA A 5 2.416 1.495 3.517 1.00 5.10 H new ATOM 0 HB3 ALA A 5 0.647 1.488 3.325 1.00 5.10 H new ATOM 75 N VAL A 6 -0.444 0.191 0.690 1.00 2.30 N ATOM 76 CA VAL A 6 -1.607 -0.557 0.225 1.00 2.24 C ATOM 77 C VAL A 6 -1.233 -1.513 -0.898 1.00 20.21 C ATOM 78 O VAL A 6 -1.858 -2.558 -1.074 1.00 21.22 O ATOM 79 CB VAL A 6 -2.720 0.387 -0.264 1.00 61.22 C ATOM 80 CG1 VAL A 6 -2.264 1.155 -1.496 1.00 61.53 C ATOM 81 CG2 VAL A 6 -3.992 -0.396 -0.557 1.00 33.43 C ATOM 0 H VAL A 6 -0.477 1.190 0.489 1.00 2.30 H new ATOM 0 HA VAL A 6 -1.976 -1.131 1.075 1.00 2.24 H new ATOM 0 HB VAL A 6 -2.936 1.106 0.526 1.00 61.22 H new ATOM 0 HG11 VAL A 6 -3.063 1.818 -1.828 1.00 61.53 H new ATOM 0 HG12 VAL A 6 -1.381 1.746 -1.251 1.00 61.53 H new ATOM 0 HG13 VAL A 6 -2.020 0.453 -2.293 1.00 61.53 H new ATOM 0 HG21 VAL A 6 -4.768 0.287 -0.902 1.00 33.43 H new ATOM 0 HG22 VAL A 6 -3.792 -1.138 -1.330 1.00 33.43 H new ATOM 0 HG23 VAL A 6 -4.327 -0.898 0.350 1.00 33.43 H new ATOM 91 N GLY A 7 -0.206 -1.149 -1.662 1.00 24.14 N ATOM 92 CA GLY A 7 0.236 -1.987 -2.761 1.00 64.04 C ATOM 93 C GLY A 7 1.041 -3.181 -2.293 1.00 13.04 C ATOM 94 O GLY A 7 1.130 -4.193 -2.991 1.00 23.43 O ATOM 0 H GLY A 7 0.327 -0.288 -1.539 1.00 24.14 H new ATOM 0 HA2 GLY A 7 -0.632 -2.335 -3.320 1.00 64.04 H new ATOM 0 HA3 GLY A 7 0.839 -1.392 -3.447 1.00 64.04 H new ATOM 98 N HIS A 8 1.634 -3.066 -1.108 1.00 55.23 N ATOM 99 CA HIS A 8 2.439 -4.146 -0.548 1.00 25.41 C ATOM 100 C HIS A 8 1.550 -5.270 -0.025 1.00 4.34 C ATOM 101 O HIS A 8 1.852 -6.451 -0.206 1.00 62.15 O ATOM 102 CB HIS A 8 3.327 -3.617 0.580 1.00 23.30 C ATOM 103 CG HIS A 8 4.080 -4.697 1.306 1.00 44.43 C ATOM 104 ND1 HIS A 8 5.107 -5.414 0.715 1.00 44.33 N ATOM 105 CD2 HIS A 8 3.931 -5.159 2.579 1.00 2.51 C ATOM 106 CE1 HIS A 8 5.550 -6.275 1.618 1.00 11.23 C ATOM 107 NE2 HIS A 8 4.870 -6.159 2.759 1.00 51.02 N ATOM 0 H HIS A 8 1.572 -2.236 -0.518 1.00 55.23 H new ATOM 0 HA HIS A 8 3.071 -4.544 -1.342 1.00 25.41 H new ATOM 0 HB2 HIS A 8 4.039 -2.903 0.167 1.00 23.30 H new ATOM 0 HB3 HIS A 8 2.709 -3.073 1.294 1.00 23.30 H new ATOM 0 HD2 HIS A 8 3.216 -4.811 3.309 1.00 2.51 H new ATOM 0 HE1 HIS A 8 6.354 -6.977 1.453 1.00 11.23 H new ATOM 0 HE2 HIS A 8 5.015 -6.706 3.607 1.00 51.02 H new ATOM 115 N LEU A 9 0.454 -4.897 0.628 1.00 71.31 N ATOM 116 CA LEU A 9 -0.478 -5.875 1.179 1.00 70.34 C ATOM 117 C LEU A 9 -1.499 -6.305 0.130 1.00 74.42 C ATOM 118 O LEU A 9 -1.699 -7.497 -0.103 1.00 32.21 O ATOM 119 CB LEU A 9 -1.197 -5.291 2.397 1.00 41.52 C ATOM 120 CG LEU A 9 -0.345 -4.432 3.331 1.00 5.22 C ATOM 121 CD1 LEU A 9 -1.224 -3.709 4.341 1.00 55.32 C ATOM 122 CD2 LEU A 9 0.694 -5.287 4.042 1.00 60.21 C ATOM 0 H LEU A 9 0.189 -3.925 0.789 1.00 71.31 H new ATOM 0 HA LEU A 9 0.092 -6.752 1.486 1.00 70.34 H new ATOM 0 HB2 LEU A 9 -2.035 -4.689 2.045 1.00 41.52 H new ATOM 0 HB3 LEU A 9 -1.617 -6.114 2.975 1.00 41.52 H new ATOM 0 HG LEU A 9 0.176 -3.685 2.732 1.00 5.22 H new ATOM 0 HD11 LEU A 9 -0.600 -3.102 4.998 1.00 55.32 H new ATOM 0 HD12 LEU A 9 -1.930 -3.066 3.815 1.00 55.32 H new ATOM 0 HD13 LEU A 9 -1.773 -4.440 4.935 1.00 55.32 H new ATOM 0 HD21 LEU A 9 1.292 -4.659 4.703 1.00 60.21 H new ATOM 0 HD22 LEU A 9 0.192 -6.057 4.629 1.00 60.21 H new ATOM 0 HD23 LEU A 9 1.343 -5.759 3.305 1.00 60.21 H new ATOM 134 N MET A 10 -2.140 -5.327 -0.501 1.00 73.40 N ATOM 135 CA MET A 10 -3.137 -5.605 -1.528 1.00 40.23 C ATOM 136 C MET A 10 -2.573 -5.341 -2.921 1.00 1.24 C ATOM 137 O MET A 10 -2.903 -6.039 -3.879 1.00 43.41 O ATOM 138 CB MET A 10 -4.386 -4.752 -1.301 1.00 71.21 C ATOM 139 CG MET A 10 -4.923 -4.825 0.119 1.00 21.44 C ATOM 140 SD MET A 10 -5.518 -6.471 0.552 1.00 1.42 S ATOM 141 CE MET A 10 -6.876 -6.064 1.647 1.00 72.23 C ATOM 0 H MET A 10 -1.987 -4.335 -0.319 1.00 73.40 H new ATOM 0 HA MET A 10 -3.408 -6.659 -1.459 1.00 40.23 H new ATOM 0 HB2 MET A 10 -4.155 -3.714 -1.540 1.00 71.21 H new ATOM 0 HB3 MET A 10 -5.165 -5.073 -1.992 1.00 71.21 H new ATOM 0 HG2 MET A 10 -4.138 -4.532 0.816 1.00 21.44 H new ATOM 0 HG3 MET A 10 -5.735 -4.107 0.234 1.00 21.44 H new ATOM 0 HE1 MET A 10 -7.347 -6.982 1.999 1.00 72.23 H new ATOM 0 HE2 MET A 10 -6.499 -5.499 2.500 1.00 72.23 H new ATOM 0 HE3 MET A 10 -7.610 -5.463 1.109 1.00 72.23 H new TER 151 MET A 10