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= -0.263 K(o=-0.26,f=-1.7) USER MOD Single : A 67 GLN : amide:sc= -1.35 X(o=-1.3,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.277 2.377 -2.269 1.00 0.00 N ATOM 2 CA HIS A 61 -2.008 2.518 -2.984 1.00 0.00 C ATOM 3 C HIS A 61 -0.750 2.585 -2.111 1.00 0.00 C ATOM 4 O HIS A 61 -0.370 3.631 -1.590 1.00 0.00 O ATOM 5 CB HIS A 61 -2.019 3.698 -3.963 1.00 0.00 C ATOM 6 CG HIS A 61 -0.691 3.791 -4.681 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.204 4.835 -4.596 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.027 2.733 -5.243 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.375 4.413 -5.106 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.283 3.129 -5.491 1.00 0.00 N ATOM 0 HA HIS A 61 -1.938 1.579 -3.534 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.824 3.572 -4.687 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.216 4.625 -3.425 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.013 5.762 -4.215 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.447 1.761 -5.456 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.264 5.020 -5.194 1.00 0.00 H new ATOM 18 N GLY A 62 -0.079 1.440 -2.046 1.00 0.00 N ATOM 19 CA GLY A 62 1.073 1.200 -1.202 1.00 0.00 C ATOM 20 C GLY A 62 2.327 0.830 -1.977 1.00 0.00 C ATOM 21 O GLY A 62 3.162 0.152 -1.395 1.00 0.00 O ATOM 0 H GLY A 62 -0.337 0.626 -2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.272 2.093 -0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.839 0.399 -0.501 1.00 0.00 H new ATOM 25 N GLY A 63 2.437 1.158 -3.270 1.00 0.00 N ATOM 26 CA GLY A 63 3.612 0.835 -4.081 1.00 0.00 C ATOM 27 C GLY A 63 3.274 0.371 -5.497 1.00 0.00 C ATOM 28 O GLY A 63 4.132 0.458 -6.368 1.00 0.00 O ATOM 0 H GLY A 63 1.710 1.657 -3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.254 1.714 -4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.185 0.055 -3.580 1.00 0.00 H new ATOM 32 N GLY A 64 2.034 -0.074 -5.748 1.00 0.00 N ATOM 33 CA GLY A 64 1.535 -0.285 -7.115 1.00 0.00 C ATOM 34 C GLY A 64 0.891 -1.650 -7.361 1.00 0.00 C ATOM 35 O GLY A 64 0.686 -2.022 -8.509 1.00 0.00 O ATOM 0 H GLY A 64 1.356 -0.296 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 64 0.805 0.492 -7.344 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.363 -0.159 -7.812 1.00 0.00 H new ATOM 39 N TRP A 65 0.593 -2.406 -6.302 1.00 0.00 N ATOM 40 CA TRP A 65 0.380 -3.855 -6.368 1.00 0.00 C ATOM 41 C TRP A 65 -1.016 -4.248 -5.870 1.00 0.00 C ATOM 42 O TRP A 65 -1.989 -4.017 -6.575 1.00 0.00 O ATOM 43 CB TRP A 65 1.545 -4.531 -5.627 1.00 0.00 C ATOM 44 CG TRP A 65 2.094 -3.786 -4.459 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.369 -3.126 -3.538 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.491 -3.546 -4.123 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.210 -2.469 -2.689 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.539 -2.735 -2.955 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.720 -3.933 -4.692 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.752 -2.365 -2.355 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.944 -3.553 -4.111 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.962 -2.777 -2.939 1.00 0.00 C ATOM 0 H TRP A 65 0.491 -2.025 -5.361 1.00 0.00 H new ATOM 0 HA TRP A 65 0.389 -4.209 -7.399 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.212 -5.511 -5.284 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.354 -4.700 -6.338 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.291 -3.118 -3.480 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.893 -1.851 -1.942 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.723 -4.532 -5.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.756 -1.770 -1.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.874 -3.859 -4.568 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.903 -2.498 -2.489 1.00 0.00 H new ATOM 63 N GLY A 66 -1.152 -4.805 -4.659 1.00 0.00 N ATOM 64 CA GLY A 66 -2.448 -5.238 -4.128 1.00 0.00 C ATOM 65 C GLY A 66 -3.220 -4.117 -3.426 1.00 0.00 C ATOM 66 O GLY A 66 -4.446 -4.123 -3.417 1.00 0.00 O ATOM 0 H GLY A 66 -0.370 -4.967 -4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.054 -5.631 -4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.290 -6.056 -3.425 1.00 0.00 H new ATOM 70 N GLN A 67 -2.510 -3.141 -2.858 1.00 0.00 N ATOM 71 CA GLN A 67 -3.052 -1.996 -2.116 1.00 0.00 C ATOM 72 C GLN A 67 -3.888 -1.009 -2.963 1.00 0.00 C ATOM 73 O GLN A 67 -4.851 -0.468 -2.439 1.00 0.00 O ATOM 74 CB GLN A 67 -1.896 -1.245 -1.424 1.00 0.00 C ATOM 75 CG GLN A 67 -1.347 -1.921 -0.158 1.00 0.00 C ATOM 76 CD GLN A 67 -1.083 -3.398 -0.399 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.126 -3.763 -1.064 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.023 -4.258 -0.061 1.00 0.00 N ATOM 0 H GLN A 67 -1.491 -3.125 -2.904 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.748 -2.412 -1.388 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.080 -1.128 -2.138 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -2.238 -0.243 -1.163 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.425 -1.429 0.150 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -2.059 -1.804 0.659 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.821 -3.949 0.495 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -1.953 -5.232 -0.355 1.00 0.00 H new ATOM 87 N PRO A 68 -3.519 -0.671 -4.213 1.00 0.00 N ATOM 88 CA PRO A 68 -4.181 0.346 -5.035 1.00 0.00 C ATOM 89 C PRO A 68 -5.561 -0.083 -5.580 1.00 0.00 C ATOM 90 O PRO A 68 -5.833 0.065 -6.768 1.00 0.00 O ATOM 91 CB PRO A 68 -3.152 0.716 -6.119 1.00 0.00 C ATOM 92 CG PRO A 68 -2.139 -0.425 -6.157 1.00 0.00 C ATOM 93 CD PRO A 68 -2.373 -1.219 -4.896 1.00 0.00 C ATOM 0 HA PRO A 68 -4.452 1.220 -4.442 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.636 0.839 -7.088 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.663 1.662 -5.884 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.280 -1.045 -7.042 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.119 -0.042 -6.195 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -2.542 -2.269 -5.136 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.494 -1.176 -4.253 1.00 0.00 H new TER 101 PRO A 68