Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
11440 | 1rik RC | 6064 | cing | 1-original | 2 | XPLOR/CNS | distance | NOE | simple |
!1Y
assign (resid 1 and name HD# ) (resid 1 and name HA ) 3.13 1.33 2.73
assign (resid 1 and name HA ) (resid 2 and name HN ) 2.44 0.64 0.50
assign (resid 1 and name HB# ) (resid 2 and name HN ) 3.14 1.34 2.00
assign (resid 1 and name HB# ) (resid 11 and name HB1 ) 3.00 1.20 2.30
assign (resid 1 and name HB# ) (resid 11 and name HB2 ) 3.00 1.20 2.30
assign (resid 1 and name HB# ) (resid 12 and name HN ) 3.56 1.76 2.41
assign (resid 1 and name HA ) (resid 13 and name HG# ) 3.53 1.23 2.40 ! WEAK
assign (resid 1 and name HD# ) (resid 13 and name HB# ) 3.67 1.87 3.80
assign (resid 1 and name HD# ) (resid 13 and name HG# ) 4.41 2.63 3.80 !HG=HG1
!2K
assign (resid 2 and name HN ) (resid 2 and name HA ) 2.90 1.10 0.60
assign (resid 2 and name HN ) (resid 2 and name HB# ) 2.53 0.73 2.00
assign (resid 2 and name HN ) (resid 3 and name HN ) 2.96 1.16 0.59
assign (resid 2 and name HB# ) (resid 3 and name HE# ) 3.02 1.22 3.80
assign (resid 2 and name HB# ) (resid 3 and name HD# ) 3.03 1.23 3.80
assign (resid 2 and name HA ) (resid 3 and name HD# ) 4.18 2.40 2.90
!3F HB = HB2 HB' =HB1 chi=-60
assign (resid 3 and name HN ) (resid 3 and name HA ) 3.43 1.63 0.69
assign (resid 3 and name HN ) (resid 3 and name HB2 ) 3.17 1.37 0.63
assign (resid 3 and name HN ) (resid 3 and name HB1 ) 2.52 0.72 0.85 ! 0.25
assign (resid 3 and name HE# ) (resid 3 and name HB1 ) 3.40 1.60 2.80
assign (resid 3 and name HD# ) (resid 4 and name HN ) 3.89 2.09 2.90
assign (resid 3 and name HB2 ) (resid 4 and name HN ) 3.50 1.70 0.70
assign (resid 3 and name HB1 ) (resid 4 and name HN ) 4.06 2.26 0.81
assign (resid 3 and name HN ) (resid 12 and name HN ) 3.52 1.72 0.70
assign (resid 3 and name HB2 ) (resid 12 and name HN ) 3.67 1.87 0.73
assign (resid 3 and name HB1 ) (resid 12 and name HN ) 3.22 1.42 0.64
assign (resid 3 and name HE# ) (resid 14 and name HA ) 3.30 1.50 2.76
assign (resid 3 and name HD# ) (resid 15 and name HN ) 4.04 2.24 2.91
assign (resid 3 and name HD# ) (resid 15 and name HA ) 3.21 1.41 2.74
assign (resid 3 and name HE# ) (resid 15 and name HN ) 3.41 1.61 2.78
assign (resid 3 and name HE# ) (resid 15 and name HB2 ) 3.01 1.21 2.70
assign (resid 3 and name HE# ) (resid 15 and name HA ) 3.50 1.70 2.80
assign (resid 3 and name HD# ) (resid 18 and name HD2# ) 2.73 0.93 3.50
assign (resid 3 and name HB2 ) (resid 18 and name HB1 ) 3.31 1.51 1.00
assign (resid 3 and name HB2 ) (resid 18 and name HD1# ) 2.66 0.86 1.50
assign (resid 3 and name HB2 ) (resid 18 and name HD2# ) 2.36 0.56 1.50
assign (resid 3 and name HB1 ) (resid 18 and name HD1# ) 2.73 0.93 1.50
assign (resid 3 and name HB1 ) (resid 18 and name HD2# ) 2.86 1.06 1.50
!4A
assign (resid 4 and name HN ) (resid 4 and name HB# ) 2.43 0.63 1.40
assign (resid 4 and name HB# ) (resid 5 and name HN ) 2.82 1.02 2.00
assign (resid 4 and name HA ) (resid 5 and name HB2 ) 3.50 1.70 1.50 ! INPUT BY 092802
assign (resid 4 and name HN ) (resid 18 and name HD2# ) 3.15 1.35 1.63
!C5 confirmed by 091202 HB=HB1 HB'=HB2 since it is -SH, HB1, HB2 is different from other. chi=-180
assign (resid 5 and name HN ) (resid 5 and name HB1 ) 2.49 0.69 0.30 !0.25
assign (resid 5 and name HN ) (resid 5 and name HB2 ) 2.60 0.80 0.30 !0.26
assign (resid 5 and name HN ) (resid 5 and name HA ) 3.60 1.80 0.72
assign (resid 5 and name HB1 ) (resid 5 and name HB2 ) 1.90 0.14 0.19
assign (resid 5 and name HB1 ) (resid 7 and name HN ) 3.32 1.52 0.66
assign (resid 5 and name HB2 ) (resid 7 and name HN ) 3.75 1.95 0.75
assign (resid 5 and name SG ) (resid 8 and name SG ) 3.50 0.10 0.10 !artificial
assign (resid 5 and name HB2 ) (resid 8 and name HN ) 3.14 1.34 0.63 ! INPUT BY 100102
assign (resid 5 and name HB1 ) (resid 10 and name HN ) 3.42 1.62 0.68 ! measured!
assign (resid 5 and name HN ) (resid 12 and name HE# ) 3.68 1.88 2.84
assign (resid 5 and name HB1 ) (resid 12 and name HE# ) 3.49 1.69 2.80
assign (resid 5 and name HN ) (resid 18 and name HD2# ) 3.20 1.40 1.64
assign (resid 5 and name HB2 ) (resid 18 and name HD2# ) 2.71 0.91 1.54
assign (resid 5 and name SG ) (resid 21 and name NE2 ) 3.50 0.10 0.10 !artificial
assign (resid 5 and name SG ) (resid 25 and name NE2 ) 3.50 0.10 0.10 !artificial
assign (resid 5 and name HB2 ) (resid 25 and name HD2 ) 4.42 2.62 0.88
!6P HD=HD2 HD'=HD1 HG=HG1 HG'=HG2
assign (resid 6 and name HD1 ) (resid 6 and name HD2 ) 2.28 0.48 0.30
assign (resid 6 and name HD2 ) (resid 6 and name HG1 ) 3.07 1.27 0.61
assign (resid 6 and name HD2 ) (resid 6 and name HG2 ) 2.72 0.92 0.30
assign (resid 6 and name HD1 ) (resid 6 and name HB# ) 3.00 2.20 2.30
assign (resid 6 and name HG2 ) (resid 7 and name HN ) 3.05 1.25 0.61
assign (resid 6 and name HD2 ) (resid 7 and name HN ) 3.00 1.20 2.00
assign (resid 6 and name HD1 ) (resid 7 and name HN ) 4.00 2.20 2.00
assign (resid 6 and name HD2 ) (resid 22 and name HG2# ) 3.20 1.40 1.64
assign (resid 6 and name HD2 ) (resid 22 and name HD# ) 3.35 1.55 1.67
assign (resid 6 and name HG1 ) (resid 22 and name HD# ) 3.10 1.30 1.62
assign (resid 6 and name HG1 ) (resid 22 and name HG2# ) 3.64 1.84 1.73 !????
assign (resid 6 and name HD2 ) (resid 22 and name HG) 4.18 2.42 0.84
!7E check HB=HB1 HB'=HB2 chi=60
assign (resid 7 and name HN ) (resid 7 and name HA ) 3.09 1.29 0.62
assign (resid 7 and name HN ) (resid 7 and name HB2 ) 2.57 0.77 0.82 ! right 0.30
assign (resid 7 and name HN ) (resid 7 and name HG# ) 2.78 0.98 1.98
assign (resid 7 and name HN ) (resid 7 and name HB1 ) 2.75 0.95 0.65 ! 0.35
assign (resid 7 and name HA ) (resid 7 and name HB1 ) 2.74 0.94 0.54
assign (resid 7 and name HA ) (resid 7 and name HB2 ) 3.09 1.29 0.62
assign (resid 7 and name HN ) (resid 8 and name HB1 ) 4.18 2.38 0.84
assign (resid 7 and name HA ) (resid 8 and name HN ) 3.72 1.92 0.74
assign (resid 7 and name HN ) (resid 8 and name HN ) 2.34 0.54 0.30
assign (resid 7 and name HB2 ) (resid 8 and name HN ) 3.12 1.32 0.62 ! input
assign (resid 7 and name HG# ) (resid 8 and name HN ) 3.94 2.14 2.49
assign (resid 7 and name HB1 ) (resid 25 and name HE1 ) 3.61 1.81 0.72 !"1.636"
assign (resid 7 and name HB1 ) (resid 25 and name HD2 ) 4.05 2.25 0.81 ! HB1=1.654
assign (resid 7 and name HB2 ) (resid 25 and name HD2 ) 3.50 1.71 1.50 !
assign (resid 7 and name HG# ) (resid 25 and name HD2 ) 3.50 1.71 2.40 !
!8C confirmed by 091102 HB=HB2 HB'=HB1 since it is -SH, HB1, HB2 is different from other.
assign (resid 8 and name HN ) (resid 8 and name HB2 ) 3.83 2.03 0.77 ! 3.63
assign (resid 8 and name HN ) (resid 8 and name HB1 ) 3.08 1.28 0.62 !2.82
assign (resid 8 and name HA ) (resid 8 and name HB2 ) 2.33 0.53 0.30
assign (resid 8 and name HA ) (resid 8 and name HB1 ) 2.47 0.67 0.30
assign (resid 8 and name HA ) (resid 9 and name HD2 ) 2.75 0.95 0.30 ! "3.599 "
assign (resid 8 and name HA ) (resid 9 and name HD1 ) 2.19 0.39 0.55 !" 3.86 "
assign (resid 8 and name HA ) (resid 9 and name HD2 ) 2.75 0.95 0.30
assign (resid 8 and name HB2 ) (resid 9 and name HD1 ) 2.56 0.76 0.30
assign (resid 8 and name HB1 ) (resid 9 and name HD1 ) 3.05 1.25 0.61
assign (resid 8 and name HB2 ) (resid 9 and name HD2 ) 2.56 0.76 0.30
assign (resid 8 and name HB1 ) (resid 9 and name HD2 ) 2.92 1.12 0.58
assign (resid 8 and name HB1 ) (resid 9 and name HG# ) 3.78 1.98 2.00
assign (resid 8 and name HB2 ) (resid 10 and name HN ) 4.06 2.26 0.81
assign (resid 8 and name HB1 ) (resid 10 and name HN ) 4.40 2.60 0.88
assign (resid 8 and name SG ) (resid 21 and name NE2 ) 3.50 0.10 0.10 !artificial
assign (resid 8 and name SG ) (resid 25 and name NE2 ) 3.50 0.10 0.10 !artificial
assign (resid 8 and name HB2 ) (resid 25 and name HE1 ) 3.10 1.30 0.62
assign (resid 8 and name HB1 ) (resid 25 and name HE1 ) 2.47 0.67 0.30
!assign (resid 8 and name HA ) (resid 9 and name HB# ) 3.25 1.45 2.36
!9P check HD3.86 =HD1; HD'3.599 =HD2; HB2.375=HB1; HG1.936=HG#
assign (resid 9 and name HD1 ) (resid 9 and name HD2 ) 1.94 0.20 0.19
assign (resid 9 and name HD1 ) (resid 9 and name HB# ) 3.34 1.54 2.36
assign (resid 9 and name HD2 ) (resid 9 and name HB# ) 3.35 1.55 2.36
assign (resid 9 and name HD1 ) ((resid 9 and name HG# ) 2.31 0.51 1.46
assign (resid 9 and name HD2 ) ((resid 9 and name HG# ) 2.30 0.50 1.46
assign (resid 9 and name HD2 ) (resid 10 and name HN ) 3.31 1.51 0.66
assign (resid 9 and name HA ) (resid 10 and name HN ) 3.82 2.02 0.76
!10K HB=HB1=1.35 HB2=HG=1.157 HG#=1.5 chi=-60
assign (resid 10 and name HN ) (resid 10 and name HA ) 2.67 0.87 0.30
assign (resid 10 and name HN ) (resid 10 and name HB1 ) 2.23 0.43 1.35 ! cs1.373? mixing with S15HN/R14HB
assign (resid 10 and name HN ) (resid 10 and name HB2 ) 2.99 1.19 0.60 ! cs1.153?
assign (resid 10 and name HA ) (resid 11 and name HN ) 2.07 0.30 0.30
assign (resid 10 and name HB2 ) (resid 11 and name HN ) 2.79 0.99 0.80
assign (resid 10 and name HB1 ) (resid 12 and name HZ ) 2.91 1.11 0.58
assign (resid 10 and name HB2 )(resid 12 and name HZ ) 2.74 0.94 0.54
assign (resid 10 and name HB1 ) (resid 12 and name HE# ) 2.75 0.95 0.55 ! input by 093002
assign (resid 10 and name HG# ) (resid 12 and name HZ ) 2.86 1.00 2.30
assign (resid 10 and name HG# ) (resid 12 and name HE# ) 3.00 1.20 3.80
assign (resid 10 and name HG# ) (resid 21 and name HE1 ) 3.04 1.24 0.60 ! 1.506
assign (resid 10 and name HG# ) (resid 21 and name HE1 ) 2.96 1.16 2.29 ! 1.5
assign (resid 10 and name HB2 ) (resid 21 and name HE1 ) 3.69 1.82 0.80
assign (resid 10 and name HB1 ) (resid 21 and name HE1 ) 2.96 1.16 0.60
!11R HG=HG1 HG'=HG2 HB=HB2=1.75 HB'=HB1=1.35
assign (resid 11 and name HN ) (resid 11 and name HB1 ) 2.50 0.70 1.25 !(resid 11 and name HB# ) mixing with K10HB/R11HN
assign (resid 11 and name HA ) (resid 11 and name HB2 ) 2.50 0.70 0.50 !(resid 11 and name HB# )
assign (resid 11 and name HA ) (resid 11 and name HG# ) 2.83 1.03 2.00 ! (resid 11 and name HG1 )
assign (resid 11 and name HA ) (resid 11 and name HB1 ) 2.73 0.93 0.50 !(resid 11 and name HG2 )
assign (resid 11 and name HN ) (resid 11 and name HA ) 3.44 1.64 0.69
assign (resid 11 and name HN ) (resid 12 and name HN ) 4.26 2.46 0.85
assign (resid 11 and name HB2 ) (resid 12 and name HN ) 3.27 1.47 0.66
!12F HB=HB2 HB'=HB1
assign (resid 12 and name HN ) (resid 12 and name HA ) 2.64 0.84 0.30
assign (resid 12 and name HN ) (resid 12 and name HB2 ) 3.35 1.55 0.67
assign (resid 12 and name HA ) (resid 12 and name HB2 ) 2.52 0.72 0.30
assign (resid 12 and name HB2 ) (resid 12 and name HB1 ) 1.89 0.15 0.19
assign (resid 12 and name HA ) (resid 12 and name HB1 ) 2.78 0.98 0.30
assign (resid 12 and name HA ) (resid 13 and name HN ) 3.39 1.59 0.68
assign (resid 12 and name HB2 ) (resid 13 and name HN ) 3.17 1.37 0.63
assign (resid 12 and name HB1 ) (resid 13 and name HN ) 4.12 2.32 0.82
assign (resid 12 and name HN ) (resid 18 and name HD2# ) 3.59 1.79 1.72
assign (resid 12 and name HB1 ) (resid 18 and name HB1 ) 3.79 1.99 0.80
assign (resid 12 and name HB1 ) (resid 18 and name HD1# ) 2.92 1.12 1.29
assign (resid 12 and name HB2 ) (resid 18 and name HN ) 3.66 1.86 0.73
assign (resid 12 and name HE# ) (resid 18 and name HA ) 3.26 1.46 2.75
assign (resid 12 and name HZ ) (resid 18 and name HA ) 4.12 2.32 0.82
assign (resid 12 and name HE# ) (resid 21 and name HB2 ) 3.18 1.38 2.74
assign (resid 12 and name HE# ) (resid 21 and name HB1 ) 3.02 1.22 2.70
assign (resid 12 and name HZ ) (resid 21 and name HD2 ) 4.04 2.24 0.81
assign (resid 12 and name HZ ) (resid 21 and name HE1 ) 3.89 2.09 0.78
assign (resid 12 and name HZ ) (resid 21 and name HB2 ) 3.22 1.42 0.64
assign (resid 12 and name HZ ) (resid 21 and name HB1 ) 2.72 0.92 0.30
!13M
assign (resid 13 and name HN ) (resid 13 and name HG1 ) 3.30 1.87 0.66 !
assign (resid 13 and name HN ) (resid 13 and name HG2 ) 3.67 1.87 0.73
assign (resid 13 and name HN ) (resid 13 and name HB# ) 3.82 2.02 2.46
assign (resid 13 and name HN ) (resid 13 and name HA ) 3.39 1.59 0.68
!14R check HB2 1.938; HB1 0.955; HG1 1.512; HG2 ~ 1.3 chi=-60
assign (resid 14 and name HE ) (resid 14 and name HD2 ) 3.20 1.40 0.74 ! HD' INPUT BY 100102
assign (resid 14 and name HE ) (resid 14 and name HD1 ) 3.63 1.81 0.74 ! HD INPUT BY 100102
assign (resid 14 and name HE ) (resid 14 and name HB2 ) 3.03 1.23 0.74 ! HD' INPUT BY 100102
assign (resid 14 and name HE ) (resid 14 and name HB1 ) 3.94 2.14 0.80 ! HD INPUT BY 100102
assign (resid 14 and name HA ) (resid 14 and name HB2 ) 3.80 2.00 0.76
assign (resid 14 and name HA ) (resid 14 and name HG# ) 3.79 1.99 2.46 ! ((resid 14 and name HG1 ) OR (resid 14 and name HG2 ))=>HG#
assign (resid 14 and name HE ) (resid 14 and name HB2) 4.04 2.24 0.81
assign (resid 14 and name HE ) (resid 14 and name HG# ) 3.05 1.25 2.31
assign (resid 14 and name HD1 ) (resid 14 and name HD2 ) 2.09 0.29 0.30
assign (resid 17 and name HE1 ) (resid 14 and name HD# ) 3.24 1.44 2.35 !(resid 16 and name HB1 )
assign (resid 14 and name HA ) (resid 15 and name HN ) 2.94 1.14 0.30
assign (resid 14 and name HB1 ) (resid 15 and name HN ) 3.99 2.19 0.80 ! TO DISTINGUISH THE HB1 AND HB2.
assign (resid 14 and name HB2 ) (resid 15 and name HN ) 3.15 1.35 0.63
assign (resid 14 and name HG# ) (resid 15 and name HN ) 4.19 2.39 2.54
assign (resid 14 and name HB2) (resid 16 and name HN ) 3.71 1.91 0.74
assign (resid 14 and name HB1) (resid 16 and name HN ) 2.98 1.18 0.60 ! INPUT BY 100102
assign (resid 14 and name HA ) (resid 17 and name HN ) 4.09 2.29 0.82
assign (resid 14 and name HB1 ) (resid 17 and name HB1 ) 3.73 1.93 0.75 !(resid 17 and name HB2 )
assign (resid 14 and name HB2 ) (resid 17 and name HB1 ) 3.07 1.27 0.31 !(resid 17 and name HB1 )
assign (resid 14 and name HD# ) (resid 17 and name HE1 ) 3.24 1.44 2.35 !(resid 16 and name HB1 )
!15S HB=HB2; HB'=HB1; since it is a -OH group, HB1 and HB2 are different from other.
assign (resid 15 and name HB1 ) (resid 15 and name HB2 ) 2.00 0.30 0.70
assign (resid 15 and name HB2 ) (resid 15 and name HA ) 1.81 0.01 0.20
assign (resid 15 and name HN ) (resid 15 and name HA ) 2.87 1.07 0.30
assign (resid 15 and name HN ) (resid 15 and name HB1 ) 2.78 0.98 0.30
assign (resid 15 and name HN ) (resid 15 and name HB2 ) 3.08 1.28 0.62
assign (resid 15 and name HB2 ) (resid 16 and name HN ) 3.84 2.04 0.77
assign (resid 15 and name HB1 ) (resid 16 and name HN ) 3.41 1.61 0.91 ! 0.68
assign (resid 15 and name HA ) (resid 16 and name HN ) 3.79 1.99 0.76
assign (resid 15 and name HA ) (resid 18 and name HN ) 3.19 1.39 0.64
!16D
assign (resid 16 and name HN ) (resid 16 and name HA ) 2.97 1.17 0.59
assign (resid 16 and name HN ) (resid 16 and name HB1 ) 2.89 1.09 0.58
assign (resid 16 and name HN ) (resid 16 and name HB2 ) 3.28 1.48 0.66
assign (resid 16 and name HA ) (resid 16 and name HB1 ) 2.41 0.61 0.48 ! UPPER LIMIT 0.25
assign (resid 16 and name HA ) (resid 16 and name HB2 ) 2.46 0.66 0.30 ! UPPER LIMIT 0.25
assign (resid 16 and name HN ) (resid 17 and name HN ) 2.91 1.11 0.30
assign (resid 16 and name HA ) (resid 17 and name HN ) 3.24 1.44 0.65
assign (resid 16 and name HB1 ) (resid 17 and name HN ) 4.02 2.22 0.80
assign (resid 16 and name HB2 ) (resid 17 and name HN ) 4.35 2.55 0.87
assign (resid 16 and name HB2 ) (resid 17 and name HD2 ) 4.05 2.25 0.81
assign (resid 16 and name HB1 ) (resid 17 and name HD2 ) 3.86 2.06 0.77
assign (resid 16 and name HN ) (resid 18 and name HN ) 4.38 2.58 0.88
assign (resid 16 and name HA ) (resid 19 and name HG# ) 3.37 1.57 1.67
assign (resid 16 and name HA ) (resid 19 and name HN ) 2.96 1.16 0.59
!17H HB=HB1 HB'=HB2
assign (resid 17 and name HA ) (resid 17 and name HB2 ) 2.95 1.15 0.59 !3.01
assign (resid 17 and name HA ) (resid 17 and name HB1 ) 2.53 0.73 0.30 !2.37
assign (resid 17 and name HN ) (resid 17 and name HA ) 2.59 0.79 0.30
assign (resid 17 and name HD2 ) (resid 17 and name HB2 ) 3.66 1.86 0.73
assign (resid 17 and name HD2 ) (resid 17 and name HB2 ) 3.26 1.46 0.65 !(resid 17 and name HB1 )
assign (resid 17 and name HE1 ) (resid 17 and name HB1 ) 4.14 2.34 1.10 !(resid 17 and name HB2 )
assign (resid 17 and name HE1 ) (resid 17 and name HB2 ) 3.77 1.97 1.10
assign (resid 17 and name HA ) (resid 18 and name HN ) 3.58 1.78 0.72
assign (resid 17 and name HB2 ) (resid 18 and name HN ) 3.65 1.85 0.73 !
!assign (resid 17 and name HA ) (resid 18 and name HN ) 3.74 1.94 0.75
!assign (resid 17 and name HB1 ) (resid 18 and name HN ) 3.24 1.44 0.65
assign (resid 17 and name HA ) ((resid 20 and name HD1# ) OR (resid 20 and name HD2# )) 3.04 1.24 1.30 !DD 0.92
assign (resid 17 and name HA ) (resid 20 and name HN ) 3.14 1.34 0.63
assign (resid 17 and name HB1 ) (resid 20 and name HN ) 3.50 1.70 1.50 !artificial 2.46 0.66 1.00 !H17 HB mixing with others.(resid 17 and name HB2 )
assign (resid 17 and name HA ) (resid 20 and name HB1 ) 2.51 0.75 0.50
assign (resid 17 and name HA ) (resid 20 and name HB2 ) 2.73 0.96 0.54
assign (resid 17 and name HA ) ((resid 20 and name HD1# ) OR (resid 20 and name HD2# )) 3.50 0.75 2.50
!18L hb#=HB2 HG#=HB1 chi=-180; HD=HD1#=1.25 HD'=HD2#=1.107 check hb#=HB1 HG#=HB2
assign (resid 18 and name HN ) (resid 18 and name HB1 ) 2.40 0.60 0.80 !"2.093"
assign (resid 18 and name HN ) (resid 18 and name HB2 ) 3.80 2.00 0.76
assign (resid 18 and name HN ) (resid 18 and name HD1# ) 2.56 0.76 1.50
assign (resid 18 and name HN ) (resid 18 and name HD2# ) 3.56 1.76 2.00 ! 1.71
assign (resid 18 and name HB2 ) (resid 18 and name HB1 ) 1.97 0.20 0.20 ! IN D2O
assign (resid 18 and name HN ) (resid 18 and name HA ) 2.50 0.70 0.30
assign (resid 18 and name HA ) (resid 18 and name HB1 ) 2.81 1.01 0.56
assign (resid 18 and name HA ) (resid 18 and name HB2 ) 3.13 1.33 0.63
assign (resid 18 and name HA ) (resid 18 and name HD1# ) 2.44 0.64 1.48 !1.24
assign (resid 18 and name HA ) (resid 18 and name HD2# ) 2.34 0.54 1.23
assign (resid 18 and name HB1 ) (resid 18 and name HD1# ) 1.80 0.03 1.36 ! IN D2O
assign (resid 18 and name HB2 ) (resid 18 and name HD2# ) 1.87 0.10 1.37 ! IN D2O
assign (resid 18 and name HN ) (resid 19 and name HN ) 2.74 0.94 0.30
assign (resid 18 and name HA ) (resid 19 and name HN ) 3.60 1.80 0.72
assign (resid 18 and name HB1 ) (resid 19 and name HN ) 2.56 0.76 1.25
assign (resid 18 and name HB2 ) (resid 19 and name HA ) 3.38 1.58 2.00
assign (resid 18 and name HB2 ) (resid 19 and name HN ) 3.20 1.40 0.64 ! 2.91 1.11 0.29 MIXING WITH OTHERS.
assign (resid 18 and name HD2# ) (resid 19 and name HN ) 3.30 1.50 1.66
assign (resid 18 and name HA ) (resid 21 and name HN ) 3.17 1.37 0.63
assign (resid 18 and name HA ) (resid 21 and name HB1 ) 2.61 0.81 0.30 ! "2.89"
assign (resid 18 and name HD2# ) (resid 21 and name HB2 ) 3.16 1.36 2.00 !! upper 1.64
assign (resid 18 and name HA ) (resid 22 and name HN ) 3.63 1.83 0.73
!19T
assign (resid 19 and name HA ) (resid 19 and name HG# ) 2.45 0.65 1.25
assign (resid 19 and name HN ) (resid 19 and name HA ) 2.45 0.65 0.30
assign (resid 19 and name HN ) (resid 19 and name HB ) 2.49 0.69 0.30
assign (resid 19 and name HN ) (resid 19 and name HG# ) 2.86 1.06 1.29
assign (resid 19 and name HA ) (resid 19 and name HB ) 3.14 1.34 0.63
assign (resid 19 and name HN ) (resid 20 and name HN ) 3.03 1.23 0.61
assign (resid 19 and name HA ) (resid 20 and name HN ) 3.00 1.20 0.60
assign (resid 19 and name HB ) (resid 20 and name HN ) 2.73 0.91 0.54
assign (resid 19 and name HG# ) (resid 20 and name HN ) 3.50 1.70 1.50 ! Estimated!
assign (resid 19 and name HA ) (resid 22 and name HB ) 2.79 0.99 0.56
assign (resid 19 and name HA ) (resid 22 and name HG11 ) 3.50 1.70 1.50 !! care
assign (resid 19 and name HA ) (resid 22 and name HG12 ) 3.33 1.53 0.67
assign (resid 19 and name HA ) (resid 22 and name HD# ) 2.83 1.03 1.28
assign (resid 19 and name HA ) (resid 22 and name HG2# ) 3.20 1.40 1.64
assign (resid 19 and name HA ) (resid 22 and name HN ) 3.04 1.24 0.91 !mixing with others, so a big upper limit
!20L HB=1.694=HB1 HB'=1.547=HB2 HD#= 0.870 chi=-60
assign (resid 20 and name HN ) (resid 20 and name HA ) 2.64 0.84 0.30
assign (resid 20 and name HA ) (resid 21 and name HN ) 3.55 1.75 0.71
assign (resid 20 and name HB1 ) (resid 21 and name HN ) 2.87 1.07 0.30
assign (resid 20 and name HB2 ) (resid 21 and name HN ) 3.16 1.36 0.63 !HB'
assign (resid 20 and name HB1 ) (resid 21 and name HA ) 3.00 1.20 2.00 ! artificial CS~1.70 input by 091902 mixing with others.
assign (resid 20 and name HG ) (resid 21 and name HN ) 4.02 2.20 0.80
assign ((resid 20 and name HD1# ) OR (resid 20 and name HD2# )) (resid 21 and name HA ) 3.50 1.20 2.70
assign ((resid 20 and name HD1# ) OR (resid 20 and name HD2# )) (resid 21 and name HN) 4.13 2.33 1.80
!21H HB=HB2=3.196 HB'=HB1=2.878 chi=-180
assign (resid 21 and name HN ) (resid 21 and name HA ) 2.81 1.01 0.30
assign (resid 21 and name HN ) (resid 21 and name HB1 ) 2.60 0.80 0.60 ! 3.24
assign (resid 21 and name HN ) (resid 21 and name HB2 ) 2.56 0.76 0.60 ! 2.095
assign (resid 21 and name HB1 ) (resid 21 and name HB2 ) 1.85 0.10 0.19
assign (resid 21 and name HD2 ) (resid 21 and name HB2 ) 2.82 1.02 1.00 ! 0.28 6 times with a mean violation of 0.63
assign (resid 21 and name HA ) (resid 21 and name HB2 ) 2.87 1.07 0.30 !2.90
assign (resid 21 and name HA ) (resid 21 and name HB1 ) 2.39 0.59 0.50 !10 times with a mean violation of 0.26
assign (resid 21 and name HN ) (resid 22 and name HN ) 2.73 0.93 0.30
assign (resid 21 and name HA ) (resid 22 and name HN ) 3.69 1.89 0.74
assign (resid 21 and name HE1 ) (resid 22 and name HG2# ) 2.74 0.94 1.50!! (resid 10/22 HG2# ) 2.74 0.94 1.27
assign (resid 21 and name HB2 ) (resid 22 and name HN ) 2.69 0.89 0.84 !10 times with a mean violation of 0.32
assign (resid 21 and name HB1 ) (resid 22 and name HN ) 3.41 1.61 0.68 !4.09
assign (resid 21 and name HD2 ) (resid 22 and name HD# ) 4.11 2.33 0.82
assign (resid 21 and name HD2 ) (resid 22 and name HG11 ) 3.04 1.27 0.61 !cs~2.0
assign (resid 21 and name HD2 ) (resid 22 and name HG12 ) 3.55 1.77 0.71 !CS1.55
assign (resid 21 and name HA ) (resid 24 and name HN ) 3.35 1.55 0.67
assign (resid 21 and name HE1 ) (resid 24 and name HD1# ) 3.64 1.84 1.73 ! 0.858
assign (resid 21 and name HD2 ) (resid 24 and name HB# ) 3.50 1.70 1.50 ! ESTIMATED
assign (resid 21 and name NE2 ) (resid 25 and name NE2 ) 3.40 0.10 0.10 !artificial
assign (resid 21 and name HD2 ) (resid 25 and name HD2 ) 3.46 1.66 0.69
!22I refined by 090602 HG=HG11=1.95 HG'=HG12=1.55;
assign (resid 22 and name HA ) (resid 22 and name HG11 ) 2.70 0.90 0.54 !2.589
assign (resid 22 and name HA ) (resid 22 and name HG2# ) 2.58 0.78 0.60
assign (resid 22 and name HA ) (resid 22 and name HD# ) 3.28 1.48 1.66
assign (resid 22 and name HN ) (resid 22 and name HA ) 2.66 0.86 0.60
assign (resid 22 and name HN ) (resid 22 and name HB ) 2.36 0.56 0.60 !? 0.24
assign (resid 22 and name HN ) (resid 22 and name HG11 ) 2.55 0.75 0.51 !2.284
assign (resid 22 and name HN ) (resid 22 and name HG12 ) 2.84 1.04 0.60
assign (resid 22 and name HN ) (resid 22 and name HG2# ) 2.81 1.01 1.28
assign (resid 22 and name HN ) (resid 22 and name HD# ) 3.61 1.81 1.72
assign (resid 22 and name HN ) (resid 23 and name HN ) 2.67 0.87 0.60
assign (resid 22 and name HA) (resid 23 and name HN ) 3.50 1.70 1.50 !ambiguous
assign (resid 22 and name HB ) (resid 23 and name HN ) 3.00 1.70 1.00 ! Estimated!
assign (resid 22 and name HG2# ) (resid 23 and name HN ) 3.50 1.70 1.50 ! Estimated! wrong?
assign (resid 22 and name HG2# ) (resid 23 and name HA ) 2.53 0.76 1.51 !ambiguous
assign (resid 22 and name HN ) (resid 24 and name HN ) 4.39 2.59 0.88
assign (resid 22 and name HA ) (resid 24 and name HN ) 3.63 1.83 1.00
assign (resid 22 and name HA ) (resid 25 and name HD2 ) 2.42 0.62 0.60
assign (resid 22 and name HA ) (resid 25 and name HN ) 3.35 1.55 0.67
assign (resid 22 and name HB ) (resid 25 and name HD2 ) 4.06 2.26 0.81
assign (resid 22 and name HG11 ) (resid 25 and name HD2 ) 3.35 1.55 2.00
assign (resid 22 and name HG12 ) (resid 25 and name HD2 ) 3.38 1.58 0.68 !maybe it L24HB#
assign (resid 22 and name HG2# ) (resid 25 and name HD2 ) 3.28 1.48 1.66
!23L hb=1.845=HB1 HB'=1.576=HB2 chi=-180
assign (resid 23 and name HA ) (resid 23 and name HB1 ) 2.30 0.50 0.50
assign (resid 23 and name HN ) (resid 24 and name HN ) 3.16 1.36 0.63
assign (resid 23 and name HB1 ) (resid 24 and name HN ) 3.04 1.24 0.62
assign (resid 23 and name HA ) (resid 26 and name HN ) 3.46 1.66 0.69
assign (resid 23 and name HA ) (resid 26 and name HB# ) 3.50 1.74 2.00! Estimated cs1.85!
!24L refined by 092802 HD=HD1 HD'=HD2 check HB=HB# HB'=HG
assign (resid 24 and name HA ) (resid 24 and name HD2#) 2.32 0.52 1.50 ! (resid 24 and name HD' )
assign (resid 24 and name HN ) (resid 24 and name HG ) 3.08 1.28 0.62
assign (resid 24 and name HN ) (resid 24 and name HD1# ) 3.27 1.47 0.65
assign (resid 24 and name HN ) (resid 24 and name HB# ) 2.43 0.63 2.00
assign (resid 24 and name HN ) (resid 24 and name HG ) 3.07 1.31 0.60
assign (resid 24 and name HN ) (resid 25 and name HN ) 3.46 1.66 0.69
assign (resid 24 and name HA ) (resid 25 and name HN ) 3.13 1.33 0.63
assign (resid 24 and name HB# ) (resid 25 and name HN ) 2.99 1.23 2.00
assign (resid 24 and name HG ) (resid 25 and name HN ) 3.99 2.23 0.80
assign (resid 24 and name HA ) (resid 27 and name HN ) 4.13 2.33 0.83
!25H HB=hb2 hb'=hb1 chi=-60
assign (resid 25 and name HN ) (resid 25 and name HA ) 3.78 1.98 0.76
assign (resid 25 and name HN ) (resid 25 and name HE2 ) 4.34 2.54 0.87
assign (resid 25 and name HD2 ) (resid 25 and name HB# ) 2.54 0.74 1.95
assign (resid 25 and name HA ) (resid 25 and name HB# ) 2.67 0.87 1.97
assign (resid 25 and name HA ) (resid 26 and name HN ) 4.35 2.55 0.87
assign (resid 25 and name HN ) (resid 26 and name HN ) 3.12 1.32 0.62
assign (resid 25 and name HB# ) (resid 26 and name HN ) 3.22 1.42 2.00
!26E check HG=HG2 HG'=HG1
assign (resid 26 and name HA ) (resid 26 and name HB# ) 2.53 0.73 1.95
assign (resid 26 and name HN ) (resid 26 and name HA ) 3.11 1.31 0.62
assign (resid 26 and name HN ) (resid 26 and name HG2 ) 3.35 1.55 1.67
assign (resid 26 and name HN ) (resid 26 and name HG1 ) 3.44 1.64 1.69
assign (resid 26 and name HN ) (resid 26 and name HB# ) 2.50 0.70 1.95
assign (resid 26 and name HA ) (resid 26 and name HG2 ) 3.99 2.19 1.00
assign (resid 26 and name HA ) (resid 26 and name HG1 ) 3.32 1.52 1.00
assign (resid 26 and name HN ) (resid 27 and name HN ) 3.08 1.28 0.62
assign (resid 26 and name HA ) (resid 27 and name HN ) 4.13 2.33 0.83
!27N
assign (resid 27 and name HN ) (resid 27 and name HA ) 3.89 2.09 0.78
assign (resid 27 and name HN ) (resid 27 and name HB# ) 2.68 0.88 2.00
assign (resid 27 and name HA ) (resid 28 and name HN ) 3.91 2.11 0.78