USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 61 HIS : no HE2:sc= -3.2! C(o=-3.2!,f=-4.7!) USER MOD Single : A 67 GLN : amide:sc= 0.465 K(o=0.47,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.633 2.482 -2.177 1.00 0.00 N ATOM 2 CA HIS A 61 -2.251 2.661 -2.622 1.00 0.00 C ATOM 3 C HIS A 61 -1.231 2.235 -1.545 1.00 0.00 C ATOM 4 O HIS A 61 -1.604 1.758 -0.476 1.00 0.00 O ATOM 5 CB HIS A 61 -2.033 4.051 -3.250 1.00 0.00 C ATOM 6 CG HIS A 61 -0.711 4.178 -3.965 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.187 5.212 -3.820 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.086 3.181 -4.668 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.336 4.837 -4.408 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.221 3.591 -4.892 1.00 0.00 N ATOM 0 HA HIS A 61 -2.055 1.968 -3.440 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.840 4.256 -3.953 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.091 4.809 -2.469 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.012 6.101 -3.351 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.528 2.249 -4.988 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.223 5.449 -4.480 1.00 0.00 H new ATOM 18 N GLY A 62 0.063 2.207 -1.889 1.00 0.00 N ATOM 19 CA GLY A 62 1.034 1.361 -1.208 1.00 0.00 C ATOM 20 C GLY A 62 2.142 0.790 -2.084 1.00 0.00 C ATOM 21 O GLY A 62 2.754 -0.178 -1.652 1.00 0.00 O ATOM 0 H GLY A 62 0.458 2.769 -2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.492 1.939 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.502 0.532 -0.741 1.00 0.00 H new ATOM 25 N GLY A 63 2.368 1.273 -3.310 1.00 0.00 N ATOM 26 CA GLY A 63 3.461 0.824 -4.168 1.00 0.00 C ATOM 27 C GLY A 63 2.991 0.704 -5.610 1.00 0.00 C ATOM 28 O GLY A 63 3.298 1.562 -6.427 1.00 0.00 O ATOM 0 H GLY A 63 1.788 1.996 -3.736 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.291 1.527 -4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.833 -0.139 -3.819 1.00 0.00 H new ATOM 32 N GLY A 64 2.232 -0.349 -5.920 1.00 0.00 N ATOM 33 CA GLY A 64 1.821 -0.626 -7.299 1.00 0.00 C ATOM 34 C GLY A 64 1.110 -1.967 -7.476 1.00 0.00 C ATOM 35 O GLY A 64 1.060 -2.493 -8.581 1.00 0.00 O ATOM 0 H GLY A 64 1.889 -1.024 -5.236 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.160 0.172 -7.638 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.701 -0.605 -7.941 1.00 0.00 H new ATOM 39 N TRP A 65 0.609 -2.562 -6.391 1.00 0.00 N ATOM 40 CA TRP A 65 0.167 -3.953 -6.347 1.00 0.00 C ATOM 41 C TRP A 65 -1.226 -4.007 -5.722 1.00 0.00 C ATOM 42 O TRP A 65 -2.044 -3.130 -5.985 1.00 0.00 O ATOM 43 CB TRP A 65 1.252 -4.759 -5.611 1.00 0.00 C ATOM 44 CG TRP A 65 1.954 -4.049 -4.514 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.373 -3.352 -3.523 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.388 -3.876 -4.360 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.348 -2.665 -2.852 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.617 -2.971 -3.292 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.504 -4.384 -5.041 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.906 -2.559 -2.925 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.809 -3.990 -4.684 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.009 -3.077 -3.631 1.00 0.00 C ATOM 0 H TRP A 65 0.498 -2.077 -5.500 1.00 0.00 H new ATOM 0 HA TRP A 65 0.057 -4.405 -7.333 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.793 -5.659 -5.201 1.00 0.00 H new ATOM 0 HB3 TRP A 65 1.994 -5.084 -6.341 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.317 -3.337 -3.295 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.156 -1.997 -2.105 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.361 -5.086 -5.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.050 -1.858 -2.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.658 -4.389 -5.219 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.010 -2.773 -3.364 1.00 0.00 H new ATOM 63 N GLY A 66 -1.516 -4.991 -4.873 1.00 0.00 N ATOM 64 CA GLY A 66 -2.858 -5.180 -4.317 1.00 0.00 C ATOM 65 C GLY A 66 -3.324 -4.070 -3.370 1.00 0.00 C ATOM 66 O GLY A 66 -4.488 -4.031 -2.998 1.00 0.00 O ATOM 0 H GLY A 66 -0.833 -5.677 -4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.569 -5.258 -5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.884 -6.129 -3.782 1.00 0.00 H new ATOM 70 N GLN A 67 -2.435 -3.154 -2.981 1.00 0.00 N ATOM 71 CA GLN A 67 -2.716 -2.004 -2.167 1.00 0.00 C ATOM 72 C GLN A 67 -3.526 -0.980 -2.973 1.00 0.00 C ATOM 73 O GLN A 67 -4.642 -0.658 -2.584 1.00 0.00 O ATOM 74 CB GLN A 67 -1.378 -1.454 -1.628 1.00 0.00 C ATOM 75 CG GLN A 67 -0.999 -2.006 -0.247 1.00 0.00 C ATOM 76 CD GLN A 67 -2.160 -1.785 0.709 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.726 -2.729 1.239 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.640 -0.559 0.780 1.00 0.00 N ATOM 0 H GLN A 67 -1.452 -3.212 -3.248 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.334 -2.262 -1.307 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.585 -1.693 -2.336 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.438 -0.367 -1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.766 -3.068 -0.317 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.104 -1.507 0.125 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.145 0.209 0.327 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.506 -0.379 1.288 1.00 0.00 H new ATOM 87 N PRO A 68 -3.018 -0.437 -4.094 1.00 0.00 N ATOM 88 CA PRO A 68 -3.849 0.353 -4.991 1.00 0.00 C ATOM 89 C PRO A 68 -4.919 -0.527 -5.645 1.00 0.00 C ATOM 90 O PRO A 68 -6.094 -0.172 -5.633 1.00 0.00 O ATOM 91 CB PRO A 68 -2.889 0.992 -5.998 1.00 0.00 C ATOM 92 CG PRO A 68 -1.656 0.084 -5.969 1.00 0.00 C ATOM 93 CD PRO A 68 -1.636 -0.447 -4.538 1.00 0.00 C ATOM 0 HA PRO A 68 -4.405 1.132 -4.469 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.328 1.036 -6.995 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.638 2.014 -5.715 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.736 -0.724 -6.696 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.746 0.636 -6.205 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.220 -1.454 -4.500 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.015 0.179 -3.897 1.00 0.00 H new TER 101 PRO A 68