USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=0 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 HD1:sc= -2.5! C(o=-2.5!,f=-4.4!) USER MOD Single : A 67 GLN : amide:sc= 0.164 K(o=0.16,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.593 2.558 -2.219 1.00 0.00 N ATOM 2 CA HIS A 61 -2.195 2.701 -2.615 1.00 0.00 C ATOM 3 C HIS A 61 -1.218 2.174 -1.541 1.00 0.00 C ATOM 4 O HIS A 61 -1.632 1.645 -0.513 1.00 0.00 O ATOM 5 CB HIS A 61 -1.927 4.126 -3.135 1.00 0.00 C ATOM 6 CG HIS A 61 -0.582 4.271 -3.795 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.367 5.225 -3.491 1.00 0.00 N ATOM 8 CD2 HIS A 61 0.010 3.329 -4.596 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.515 4.870 -4.093 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.342 3.701 -4.729 1.00 0.00 N ATOM 0 HA HIS A 61 -1.992 2.046 -3.462 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.706 4.399 -3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.995 4.828 -2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.466 2.466 -5.038 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.434 5.437 -4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 61 2.063 3.177 -5.224 1.00 0.00 H new ATOM 18 N GLY A 62 0.081 2.142 -1.849 1.00 0.00 N ATOM 19 CA GLY A 62 1.034 1.283 -1.162 1.00 0.00 C ATOM 20 C GLY A 62 2.157 0.754 -2.042 1.00 0.00 C ATOM 21 O GLY A 62 2.802 -0.192 -1.618 1.00 0.00 O ATOM 0 H GLY A 62 0.497 2.714 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.471 1.838 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.497 0.437 -0.732 1.00 0.00 H new ATOM 25 N GLY A 63 2.352 1.241 -3.268 1.00 0.00 N ATOM 26 CA GLY A 63 3.431 0.828 -4.154 1.00 0.00 C ATOM 27 C GLY A 63 2.926 0.717 -5.579 1.00 0.00 C ATOM 28 O GLY A 63 3.181 1.605 -6.383 1.00 0.00 O ATOM 0 H GLY A 63 1.746 1.951 -3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.247 1.549 -4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.833 -0.131 -3.827 1.00 0.00 H new ATOM 32 N GLY A 64 2.192 -0.354 -5.893 1.00 0.00 N ATOM 33 CA GLY A 64 1.774 -0.599 -7.276 1.00 0.00 C ATOM 34 C GLY A 64 1.073 -1.939 -7.494 1.00 0.00 C ATOM 35 O GLY A 64 1.019 -2.430 -8.614 1.00 0.00 O ATOM 0 H GLY A 64 1.879 -1.055 -5.221 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.105 0.203 -7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.651 -0.552 -7.922 1.00 0.00 H new ATOM 39 N TRP A 65 0.563 -2.559 -6.432 1.00 0.00 N ATOM 40 CA TRP A 65 0.157 -3.965 -6.396 1.00 0.00 C ATOM 41 C TRP A 65 -1.225 -4.071 -5.746 1.00 0.00 C ATOM 42 O TRP A 65 -2.073 -3.222 -5.997 1.00 0.00 O ATOM 43 CB TRP A 65 1.288 -4.743 -5.693 1.00 0.00 C ATOM 44 CG TRP A 65 1.971 -4.017 -4.599 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.356 -3.348 -3.609 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.396 -3.785 -4.448 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.300 -2.603 -2.952 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.584 -2.880 -3.371 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.535 -4.248 -5.127 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.853 -2.419 -2.996 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.820 -3.808 -4.754 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.981 -2.890 -3.697 1.00 0.00 C ATOM 0 H TRP A 65 0.416 -2.082 -5.543 1.00 0.00 H new ATOM 0 HA TRP A 65 0.033 -4.411 -7.383 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.874 -5.668 -5.290 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.031 -5.025 -6.439 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.303 -3.390 -3.373 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.077 -1.917 -2.231 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.425 -4.948 -5.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.965 -1.715 -2.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.687 -4.177 -5.281 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.968 -2.548 -3.424 1.00 0.00 H new ATOM 63 N GLY A 66 -1.451 -5.064 -4.882 1.00 0.00 N ATOM 64 CA GLY A 66 -2.721 -5.305 -4.186 1.00 0.00 C ATOM 65 C GLY A 66 -3.009 -4.319 -3.049 1.00 0.00 C ATOM 66 O GLY A 66 -3.559 -4.709 -2.025 1.00 0.00 O ATOM 0 H GLY A 66 -0.732 -5.746 -4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.534 -5.256 -4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.715 -6.317 -3.782 1.00 0.00 H new ATOM 70 N GLN A 67 -2.591 -3.064 -3.212 1.00 0.00 N ATOM 71 CA GLN A 67 -2.778 -1.952 -2.311 1.00 0.00 C ATOM 72 C GLN A 67 -3.530 -0.814 -3.014 1.00 0.00 C ATOM 73 O GLN A 67 -4.583 -0.397 -2.534 1.00 0.00 O ATOM 74 CB GLN A 67 -1.404 -1.525 -1.769 1.00 0.00 C ATOM 75 CG GLN A 67 -1.032 -2.257 -0.476 1.00 0.00 C ATOM 76 CD GLN A 67 -2.093 -2.000 0.592 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.688 -2.910 1.147 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.472 -0.746 0.748 1.00 0.00 N ATOM 0 H GLN A 67 -2.073 -2.788 -4.047 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.398 -2.241 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.643 -1.718 -2.525 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.407 -0.450 -1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.946 -3.327 -0.666 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.058 -1.917 -0.123 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -1.964 0.003 0.277 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.273 -0.525 1.340 1.00 0.00 H new ATOM 87 N PRO A 68 -3.043 -0.281 -4.147 1.00 0.00 N ATOM 88 CA PRO A 68 -3.900 0.450 -5.066 1.00 0.00 C ATOM 89 C PRO A 68 -4.991 -0.480 -5.644 1.00 0.00 C ATOM 90 O PRO A 68 -5.046 -1.667 -5.331 1.00 0.00 O ATOM 91 CB PRO A 68 -2.947 1.053 -6.106 1.00 0.00 C ATOM 92 CG PRO A 68 -1.751 0.100 -6.105 1.00 0.00 C ATOM 93 CD PRO A 68 -1.690 -0.385 -4.661 1.00 0.00 C ATOM 0 HA PRO A 68 -4.468 1.251 -4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.413 1.109 -7.090 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.650 2.067 -5.836 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.895 -0.726 -6.801 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.832 0.608 -6.398 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.331 -1.413 -4.609 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.002 0.223 -4.074 1.00 0.00 H new TER 101 PRO A 68