USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 VAL N :NH3+ 178:sc= -0.545 (180deg=-0.554) USER MOD Single : A 4 HIS : no HD1:sc= -0.181 K(o=-0.18,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.059 -1.271 -2.638 1.00 0.00 N ATOM 2 CA VAL A 1 2.463 -0.951 -2.866 1.00 0.00 C ATOM 3 C VAL A 1 3.156 -2.052 -3.661 1.00 0.00 C ATOM 4 O VAL A 1 2.763 -3.217 -3.598 1.00 0.00 O ATOM 5 CB VAL A 1 3.214 -0.742 -1.538 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.649 0.455 -0.787 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.145 -1.998 -0.683 1.00 0.00 C ATOM 0 H1 VAL A 1 0.621 -0.521 -2.066 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.567 -1.343 -3.551 1.00 0.00 H new ATOM 0 H3 VAL A 1 0.987 -2.178 -2.134 1.00 0.00 H new ATOM 0 HA VAL A 1 2.487 -0.024 -3.438 1.00 0.00 H new ATOM 0 HB VAL A 1 4.261 -0.539 -1.762 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.192 0.587 0.149 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.756 1.351 -1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.594 0.285 -0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.681 -1.832 0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.103 -2.234 -0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.601 -2.829 -1.220 1.00 0.00 H new ATOM 17 N ASP A 2 4.188 -1.675 -4.407 1.00 0.00 N ATOM 18 CA ASP A 2 4.937 -2.631 -5.214 1.00 0.00 C ATOM 19 C ASP A 2 6.400 -2.676 -4.784 1.00 0.00 C ATOM 20 O ASP A 2 7.302 -2.733 -5.622 1.00 0.00 O ATOM 21 CB ASP A 2 4.839 -2.268 -6.697 1.00 0.00 C ATOM 22 CG ASP A 2 5.157 -0.808 -6.957 1.00 0.00 C ATOM 23 OD1 ASP A 2 6.273 -0.373 -6.606 1.00 0.00 O ATOM 24 OD2 ASP A 2 4.289 -0.101 -7.511 1.00 0.00 O ATOM 0 H ASP A 2 4.525 -0.714 -4.470 1.00 0.00 H new ATOM 0 HA ASP A 2 4.501 -3.618 -5.061 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.525 -2.894 -7.268 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.834 -2.488 -7.056 1.00 0.00 H new ATOM 29 N ILE A 3 6.628 -2.648 -3.476 1.00 0.00 N ATOM 30 CA ILE A 3 7.982 -2.685 -2.936 1.00 0.00 C ATOM 31 C ILE A 3 8.356 -4.094 -2.486 1.00 0.00 C ATOM 32 O ILE A 3 9.096 -4.272 -1.518 1.00 0.00 O ATOM 33 CB ILE A 3 8.140 -1.719 -1.747 1.00 0.00 C ATOM 34 CG1 ILE A 3 7.132 -2.060 -0.647 1.00 0.00 C ATOM 35 CG2 ILE A 3 7.965 -0.280 -2.207 1.00 0.00 C ATOM 36 CD1 ILE A 3 7.539 -1.560 0.721 1.00 0.00 C ATOM 0 H ILE A 3 5.893 -2.600 -2.770 1.00 0.00 H new ATOM 0 HA ILE A 3 8.651 -2.373 -3.738 1.00 0.00 H new ATOM 0 HB ILE A 3 9.145 -1.829 -1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.164 -1.633 -0.908 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.003 -3.142 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.079 0.391 -1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.718 -0.044 -2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.971 -0.154 -2.637 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.778 -1.837 1.451 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.492 -2.007 1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.640 -0.475 0.697 1.00 0.00 H new ATOM 48 N HIS A 4 7.841 -5.092 -3.196 1.00 0.00 N ATOM 49 CA HIS A 4 8.122 -6.486 -2.871 1.00 0.00 C ATOM 50 C HIS A 4 7.603 -7.414 -3.965 1.00 0.00 C ATOM 51 O HIS A 4 6.506 -7.221 -4.488 1.00 0.00 O ATOM 52 CB HIS A 4 7.491 -6.857 -1.529 1.00 0.00 C ATOM 53 CG HIS A 4 8.195 -7.975 -0.824 1.00 0.00 C ATOM 54 ND1 HIS A 4 8.454 -9.193 -1.417 1.00 0.00 N ATOM 55 CD2 HIS A 4 8.696 -8.055 0.430 1.00 0.00 C ATOM 56 CE1 HIS A 4 9.083 -9.974 -0.557 1.00 0.00 C ATOM 57 NE2 HIS A 4 9.242 -9.307 0.572 1.00 0.00 N ATOM 0 H HIS A 4 7.227 -4.962 -4.000 1.00 0.00 H new ATOM 0 HA HIS A 4 9.203 -6.606 -2.800 1.00 0.00 H new ATOM 0 HB2 HIS A 4 7.486 -5.978 -0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.451 -7.139 -1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 4 8.671 -7.278 1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.411 -10.986 -0.745 1.00 0.00 H new ATOM 0 HE2 HIS A 4 9.696 -9.664 1.413 1.00 0.00 H new ATOM 65 N VAL A 5 8.400 -8.422 -4.306 1.00 0.00 N ATOM 66 CA VAL A 5 8.021 -9.381 -5.338 1.00 0.00 C ATOM 67 C VAL A 5 8.047 -10.807 -4.799 1.00 0.00 C ATOM 68 O VAL A 5 8.393 -11.037 -3.640 1.00 0.00 O ATOM 69 CB VAL A 5 8.953 -9.288 -6.560 1.00 0.00 C ATOM 70 CG1 VAL A 5 8.816 -7.931 -7.234 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.395 -9.547 -6.151 1.00 0.00 C ATOM 0 H VAL A 5 9.312 -8.596 -3.883 1.00 0.00 H new ATOM 0 HA VAL A 5 7.006 -9.131 -5.646 1.00 0.00 H new ATOM 0 HB VAL A 5 8.660 -10.054 -7.278 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.482 -7.884 -8.095 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.786 -7.791 -7.563 1.00 0.00 H new ATOM 0 HG13 VAL A 5 9.081 -7.145 -6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.040 -9.477 -7.027 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.703 -8.805 -5.414 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.477 -10.544 -5.719 1.00 0.00 H new ATOM 81 N TRP A 6 7.681 -11.761 -5.647 1.00 0.00 N ATOM 82 CA TRP A 6 7.664 -13.166 -5.256 1.00 0.00 C ATOM 83 C TRP A 6 8.156 -14.053 -6.394 1.00 0.00 C ATOM 84 O TRP A 6 7.503 -14.170 -7.430 1.00 0.00 O ATOM 85 CB TRP A 6 6.252 -13.584 -4.842 1.00 0.00 C ATOM 86 CG TRP A 6 6.233 -14.647 -3.786 1.00 0.00 C ATOM 87 CD1 TRP A 6 6.266 -15.998 -3.983 1.00 0.00 C ATOM 88 CD2 TRP A 6 6.176 -14.448 -2.369 1.00 0.00 C ATOM 89 NE1 TRP A 6 6.232 -16.651 -2.774 1.00 0.00 N ATOM 90 CE2 TRP A 6 6.178 -15.722 -1.769 1.00 0.00 C ATOM 91 CE3 TRP A 6 6.125 -13.317 -1.550 1.00 0.00 C ATOM 92 CZ2 TRP A 6 6.129 -15.894 -0.388 1.00 0.00 C ATOM 93 CZ3 TRP A 6 6.077 -13.489 -0.179 1.00 0.00 C ATOM 94 CH2 TRP A 6 6.080 -14.769 0.390 1.00 0.00 C ATOM 0 H TRP A 6 7.392 -11.588 -6.610 1.00 0.00 H new ATOM 0 HA TRP A 6 8.336 -13.290 -4.407 1.00 0.00 H new ATOM 0 HB2 TRP A 6 5.714 -12.709 -4.476 1.00 0.00 H new ATOM 0 HB3 TRP A 6 5.715 -13.944 -5.720 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.312 -16.482 -4.947 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.245 -17.663 -2.646 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.123 -12.326 -1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.130 -16.880 0.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.037 -12.622 0.464 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.043 -14.870 1.465 1.00 0.00 H new ATOM 105 N ASP A 7 9.312 -14.677 -6.193 1.00 0.00 N ATOM 106 CA ASP A 7 9.891 -15.556 -7.203 1.00 0.00 C ATOM 107 C ASP A 7 10.231 -14.778 -8.470 1.00 0.00 C ATOM 108 O ASP A 7 10.272 -15.341 -9.564 1.00 0.00 O ATOM 109 CB ASP A 7 8.926 -16.696 -7.532 1.00 0.00 C ATOM 110 CG ASP A 7 9.600 -17.827 -8.284 1.00 0.00 C ATOM 111 OD1 ASP A 7 10.587 -18.383 -7.758 1.00 0.00 O ATOM 112 OD2 ASP A 7 9.141 -18.156 -9.397 1.00 0.00 O ATOM 0 H ASP A 7 9.866 -14.591 -5.341 1.00 0.00 H new ATOM 0 HA ASP A 7 10.812 -15.976 -6.799 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.497 -17.083 -6.608 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.100 -16.308 -8.129 1.00 0.00 H new ATOM 117 N GLY A 8 10.474 -13.480 -8.315 1.00 0.00 N ATOM 118 CA GLY A 8 10.805 -12.646 -9.455 1.00 0.00 C ATOM 119 C GLY A 8 9.579 -12.214 -10.234 1.00 0.00 C ATOM 120 O GLY A 8 9.678 -11.823 -11.397 1.00 0.00 O ATOM 0 H GLY A 8 10.447 -12.991 -7.420 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.343 -11.762 -9.111 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.478 -13.191 -10.117 1.00 0.00 H new ATOM 124 N VAL A 9 8.417 -12.286 -9.592 1.00 0.00 N ATOM 125 CA VAL A 9 7.165 -11.900 -10.232 1.00 0.00 C ATOM 126 C VAL A 9 6.826 -10.442 -9.942 1.00 0.00 C ATOM 127 O VAL A 9 6.799 -10.018 -8.787 1.00 0.00 O ATOM 128 CB VAL A 9 5.997 -12.789 -9.764 1.00 0.00 C ATOM 129 CG1 VAL A 9 4.696 -12.350 -10.417 1.00 0.00 C ATOM 130 CG2 VAL A 9 6.288 -14.251 -10.065 1.00 0.00 C ATOM 0 H VAL A 9 8.317 -12.608 -8.629 1.00 0.00 H new ATOM 0 HA VAL A 9 7.305 -12.032 -11.305 1.00 0.00 H new ATOM 0 HB VAL A 9 5.888 -12.678 -8.685 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.883 -12.990 -10.074 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.483 -11.316 -10.145 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.788 -12.429 -11.500 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.453 -14.865 -9.728 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.424 -14.381 -11.139 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.196 -14.556 -9.544 1.00 0.00 H new TER 140 VAL A 9