NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
276112 |
2kq4   |
cing | 1-original | 1 | XPLOR/CNS | distance | general distance | simple |
!for calc's 1-3 violators were lengthen if they violated by 0.5 !for calc 4-7 violators were lenthened if they violated by 0.3 assign (resid 21 and name N) (resid 20 and name CA) 2.10 0.13 0.13 !V21N-A20CA assign (resid 24 and name N) (resid 24 and name CA) 1.51 0.10 0.10 !A24N-CA assign (resid 25 and name N) (resid 24 and name CA) 2.90 0.20 0.20 !T25N-A24CA assign (resid 34 and name N) (resid 34 and name CA) 1.51 0.10 0.10 !A34N-CA assign (resid 35 and name N) (resid 34 and name CA) 2.81 0.10 0.10 !N35N-A34CA assign (resid 48 and name N) (resid 48 and name CA) 1.50 0.10 0.10 !A48N-CA assign (resid 49 and name N) (resid 48 and name CA) 2.81 0.18 0.18 !T49N-A48CA assign (resid 23 and name N) (resid 22 and name CA) 2.60 0.18 0.18 !A23N-D22CA assign (resid 22 and name N) (resid 22 and name CA) 1.46 0.10 0.10 !D22N-CA assign (resid 36 and name N) (resid 36 and name CA) 1.45 0.10 0.10 !D36N-CA !violates calc4 !assign (resid 37 and name N) (resid 36 and name CA) 2.94 0.18 0.18 !N37N-D36CA assign (resid 37 and name N) (resid 36 and name CA) 2.94 1.18 1.18 !N37N-D36CA assign (resid 40 and name N) (resid 40 and name CA) 1.50 0.10 0.10 !D40N-CA assign (resid 41 and name N) (resid 40 and name CA) 2.62 0.10 0.10 !G41N-D40CA assign (resid 46 and name N) (resid 46 and name CA) 1.44 0.10 0.10 !D46N-CA assign (resid 47 and name N) (resid 46 and name CA) 2.76 0.19 0.19 !D47N-D46CA !violates calc4 !assign (resid 48 and name N) (resid 47 and name CA) 3.48 0.65 0.65 !A48N-D47CA assign (resid 48 and name N) (resid 47 and name CA) 3.48 1.65 1.65 !A48N-D47CA assign (resid 47 and name N) (resid 47 and name CA) 1.51 0.10 0.10 !D47N-CA assign (resid 15 and name N) (resid 15 and name CA) 1.46 0.10 0.10 !E15N-CA assign (resid 16 and name N) (resid 15 and name CA) 2.62 0.15 0.15 !T16N-E15CA assign (resid 19 and name N) (resid 19 and name CA) 1.47 0.10 0.10 !E19N-CA assign (resid 27 and name N) (resid 27 and name CA) 1.48 0.10 0.10 !E27N-CA assign (resid 28 and name N) (resid 27 and name CA) 2.53 0.13 0.13 !K28N-E27CA assign (resid 42 and name N) (resid 42 and name CA) 1.42 0.10 0.10 !E42N-CA assign (resid 43 and name N) (resid 42 and name CA) 2.61 0.20 0.20 !W43N-E42CA assign (resid 56 and name N) (resid 56 and name CA) 1.44 0.10 0.10 !E56N-CA assign (resid 15 and name N) (resid 14 and name CA) 2.81 0.22 0.22 !E15N-G14CA assign (resid 14 and name N) (resid 14 and name CA) 1.44 0.10 0.10 !G14N-CA assign (resid 38 and name N) (resid 38 and name CA) 1.49 0.10 0.10 !G38N-CA assign (resid 39 and name N) (resid 38 and name CA) 2.53 0.12 0.12 !V39N-G38CA assign (resid 42 and name N) (resid 41 and name CA) 2.68 0.14 0.14 !E42N-G41CA assign (resid 41 and name N) (resid 41 and name CA) 1.46 0.10 0.10 !G41N-CA assign (resid 9 and name N) (resid 9 and name CA) 1.42 0.10 0.10 !G9N-CA assign (resid 10 and name N) (resid 9 and name CA) 2.48 0.10 0.10 !K10N-G9CA assign (resid 6 and name N) (resid 6 and name CA) 1.44 0.10 0.10 !I6N-CA assign (resid 7 and name N) (resid 6 and name CA) 2.21 0.10 0.10 !L7N-I6CA assign (resid 11 and name N) (resid 10 and name CA) 2.47 0.10 0.10 !T11N-K10CA assign (resid 14 and name N) (resid 13 and name CA) 2.51 0.10 0.10 !G14N-K13CA assign (resid 13 and name N) (resid 13 and name CA) 1.46 0.10 0.10 !K13N-CA assign (resid 28 and name N) (resid 28 and name CA) 1.47 0.10 0.10 !K28N-CA assign (resid 29 and name N) (resid 28 and name CA) 2.29 0.10 0.10 !V29N-K28CA assign (resid 31 and name N) (resid 31 and name CA) 1.47 0.10 0.10 !K31N-CA assign (resid 4 and name N) (resid 4 and name CA) 1.43 0.10 0.10 !K4N-CA assign (resid 50 and name N) (resid 50 and name CA) 1.42 0.10 0.10 !K50N-CA assign (resid 12 and name N) (resid 12 and name CA) 1.43 0.10 0.10 !L12N-CA assign (resid 11 and name N) (resid 12 and name CA) 5.07 1.94 1.94 !T11N-L12CA assign (resid 5 and name N) (resid 5 and name CA) 1.42 0.10 0.10 !L5N-CA assign (resid 14 and name N) (resid 7 and name CA) 5.10 4.10 6.34 !G14N-L7CA assign (resid 9 and name N) (resid 7 and name CA) 5.32 4.32 6.66 !G9N-L7CA assign (resid 7 and name N) (resid 7 and name CA) 1.45 0.12 0.12 !L7N-CA assign (resid 8 and name N) (resid 7 and name CA) 2.56 0.10 0.10 !N8N-L7CA !violates calc4 !assign (resid 54 and name N) (resid 7 and name CA) 3.85 0.86 0.86 !V54N-L7CA assign (resid 54 and name N) (resid 7 and name CA) 3.85 1.86 1.86 !V54N-L7CA assign (resid 1 and name N) (resid 1 and name CA) 1.48 0.10 0.10 !M1N-CA assign (resid 34 and name N) (resid 35 and name CA) 3.57 0.58 0.58 !A34N-N35CA assign (resid 36 and name N) (resid 35 and name CA) 2.59 0.15 0.15 !D36N-N35CA assign (resid 35 and name N) (resid 35 and name CA) 1.47 0.10 0.10 !N35N-CA assign (resid 38 and name N) (resid 37 and name CA) 2.74 0.18 0.18 !G38N-N37CA assign (resid 37 and name N) (resid 37 and name CA) 1.48 0.10 0.10 !N37N-CA assign (resid 9 and name N) (resid 8 and name CA) 2.55 0.13 0.13 !G9N-N8CA assign (resid 8 and name N) (resid 8 and name CA) 1.50 0.10 0.10 !N8N-CA assign (resid 2 and name N) (resid 2 and name CA) 1.44 0.10 0.10 !Q2N-CA assign (resid 3 and name N) (resid 2 and name CA) 2.55 0.11 0.11 !Y3N-Q2CA assign (resid 32 and name N) (resid 32 and name CA) 1.42 0.10 0.10 !Q32N-CA assign (resid 12 and name N) (resid 11 and name CA) 2.58 0.13 0.13 !L12N-T11CA assign (resid 11 and name N) (resid 11 and name CA) 1.45 0.10 0.10 !T11N-CA assign (resid 19 and name N) (resid 18 and name CA) 2.64 0.15 0.15 !E19N-T18CA assign (resid 18 and name N) (resid 18 and name CA) 1.43 0.10 0.10 !T18N-CA assign (resid 26 and name N) (resid 25 and name CA) 2.73 0.21 0.21 !A26N-T25CA assign (resid 25 and name N) (resid 25 and name CA) 1.44 0.10 0.10 !T25N-CA assign (resid 44 and name N) (resid 44 and name CA) 1.45 0.10 0.10 !T44N-CA assign (resid 45 and name N) (resid 44 and name CA) 2.58 1.58 5.09 !Y45N-T44CA assign (resid 52 and name N) (resid 51 and name CA) 2.71 0.16 0.16 !F52N-T51CA assign (resid 51 and name N) (resid 51 and name CA) 1.45 0.10 0.10 !T51N-CA assign (resid 53 and name N) (resid 53 and name CA) 1.49 0.10 0.10 !T53N-CA assign (resid 56 and name N) (resid 55 and name CA) 2.66 0.16 0.16 !E56N-T55CA assign (resid 55 and name N) (resid 55 and name CA) 1.43 0.10 0.10 !T55N-CA assign (resid 29 and name N) (resid 29 and name CA) 1.49 0.10 0.10 !V29N-CA assign (resid 40 and name N) (resid 39 and name CA) 2.35 0.11 0.11 !D40N-V39CA assign (resid 39 and name N) (resid 39 and name CA) 1.43 0.10 0.10 !V39N-CA assign (resid 55 and name N) (resid 54 and name CA) 2.66 0.15 0.15 !T55N-V54CA assign (resid 54 and name N) (resid 54 and name CA) 1.45 0.10 0.10 !V54N-CA assign (resid 20 and name N) (resid 20 and name CB) 2.46 0.10 0.10 !A20N-CB assign (resid 26 and name N) (resid 20 and name CB) 4.43 0.10 0.10 !A26N-A20CB assign (resid 1 and name N) (resid 20 and name CB) 6.16 3.33 3.33 !M1N-A20CB assign (resid 21 and name N) (resid 20 and name CB) 3.27 0.10 0.10 !V21N-A20CB assign (resid 23 and name N) (resid 23 and name CB) 2.49 0.15 0.15 !A23N-CB assign (resid 50 and name NZ) (resid 23 and name CB) 6.58 2.81 2.81 !K50NZ-A23CB assign (resid 24 and name N) (resid 24 and name CB) 2.75 0.23 0.23 !A24N-CB assign (resid 28 and name NZ) (resid 24 and name CB) 6.94 5.94 7.30 !K28NZ-A24CB !violates calc4 !assign (resid 25 and name N) (resid 24 and name CB) 3.82 0.10 0.10 !T25N-A24CB assign (resid 25 and name N) (resid 24 and name CB) 3.82 1.10 1.10 !T25N-A24CB assign (resid 23 and name N) (resid 26 and name CB) 6.01 2.10 2.10 !A23N-A26CB assign (resid 26 and name N) (resid 26 and name CB) 2.46 0.10 0.10 !A26N-CB assign (resid 27 and name N) (resid 26 and name CB) 3.34 0.10 0.10 !E27N-A26CB assign (resid 28 and name N) (resid 26 and name CB) 5.74 4.74 6.86 !K28N-A26CB assign (resid 34 and name N) (resid 34 and name CB) 2.44 0.10 0.10 !A34N-CB assign (resid 41 and name N) (resid 34 and name CB) 5.30 1.79 1.79 !G41N-A34CB assign (resid 35 and name N) (resid 34 and name CB) 3.29 0.10 0.10 !N35N-A34CB assign (resid 39 and name N) (resid 34 and name CB) 4.46 0.86 0.86 !V39N-A34CB assign (resid 43 and name NE1) (resid 34 and name CB) 5.90 3.20 3.20 !W43NE1-A34CB assign (resid 48 and name N) (resid 48 and name CB) 2.50 0.10 0.10 !A48N-CB assign (resid 47 and name N) (resid 48 and name CB) 5.36 1.05 1.05 !D47N-A48CB assign (resid 50 and name NZ) (resid 48 and name CB) 6.83 0.86 0.86 !K50NZ-A48CB assign (resid 49 and name N) (resid 48 and name CB) 3.39 0.20 0.20 !T49N-A48CB assign (resid 23 and name N) (resid 22 and name CB) 2.93 0.10 0.10 !A23N-D22CB assign (resid 22 and name N) (resid 22 and name CB) 2.52 0.10 0.10 !D22N-CB assign (resid 36 and name N) (resid 36 and name CB) 2.41 0.10 0.10 !D36N-CB assign (resid 37 and name N) (resid 36 and name CB) 3.38 0.30 0.30 !N37N-D36CB assign (resid 37 and name ND2) (resid 36 and name CB) 5.05 1.82 1.82 !N37ND2-D36CB assign (resid 40 and name N) (resid 40 and name CB) 2.51 0.10 0.10 !D40N-CB assign (resid 41 and name N) (resid 40 and name CB) 3.60 0.17 0.17 !G41N-D40CB assign (resid 46 and name N) (resid 46 and name CB) 2.46 0.10 0.10 !D46N-CB assign (resid 48 and name N) (resid 47 and name CB) 3.70 0.50 0.50 !A48N-D47CB assign (resid 47 and name N) (resid 47 and name CB) 2.46 0.38 0.38 !D47N-CB assign (resid 15 and name N) (resid 15 and name CB) 2.95 0.59 0.59 !E15N-CB assign (resid 16 and name N) (resid 15 and name CB) 2.81 0.29 0.29 !T16N-E15CB assign (resid 27 and name N) (resid 27 and name CB) 2.42 0.15 0.15 !E27N-CB assign (resid 28 and name N) (resid 27 and name CB) 2.99 0.26 0.26 !K28N-E27CB !violates calc4 !assign (resid 56 and name N) (resid 56 and name CB) 2.96 0.10 0.10 !E56N-CB assign (resid 56 and name N) (resid 56 and name CB) 2.96 1.10 1.10 !E56N-CB assign (resid 41 and name N) (resid 56 and name CB) 4.24 0.20 0.20 !G41N-E56CB !violates calc4 !assign (resid 9 and name N) (resid 56 and name CB) 4.72 0.75 0.75 !G9N-E56CB assign (resid 9 and name N) (resid 56 and name CB) 4.72 1.75 1.75 !G9N-E56CB assign (resid 30 and name N) (resid 30 and name CB) 2.47 0.10 0.10 !F30N-CB assign (resid 31 and name N) (resid 30 and name CB) 3.06 0.10 0.10 !K31N-F30CB assign (resid 52 and name N) (resid 52 and name CB) 2.32 0.10 0.10 !F52N-CB assign (resid 6 and name N) (resid 6 and name CB) 2.61 0.10 0.10 !I6N-CB assign (resid 9 and name N) (resid 10 and name CB) 6.40 5.40 7.12 !G9N-K10CB assign (resid 10 and name N) (resid 10 and name CB) 2.44 0.10 0.10 !K10N-CB assign (resid 11 and name N) (resid 10 and name CB) 3.31 0.10 0.10 !T11N-K10CB assign (resid 14 and name N) (resid 13 and name CB) 3.37 0.10 0.10 !G14N-K13CB assign (resid 13 and name N) (resid 13 and name CB) 2.45 0.20 0.20 !K13N-CB assign (resid 28 and name N) (resid 28 and name CB) 2.43 0.10 0.10 !K28N-CB assign (resid 29 and name N) (resid 28 and name CB) 3.17 0.12 0.12 !V29N-K28CB assign (resid 31 and name N) (resid 31 and name CB) 2.62 0.10 0.10 !K31N-CB assign (resid 32 and name N) (resid 31 and name CB) 3.12 0.10 0.10 !Q32N-K31CB assign (resid 4 and name N) (resid 4 and name CB) 2.43 0.21 0.21 !K4N-CB assign (resid 5 and name N) (resid 4 and name CB) 3.50 0.44 0.44 !L5N-K4CB assign (resid 50 and name N) (resid 50 and name CB) 2.51 0.23 0.23 !K50N-CB assign (resid 50 and name NZ) (resid 50 and name CB) 4.50 0.80 0.80 !K50NZ-CB assign (resid 49 and name N) (resid 50 and name CB) 5.28 1.57 1.57 !T49N-K50CB assign (resid 51 and name N) (resid 50 and name CB) 4.24 0.68 0.68 !T51N-K50CB !intermolecular !assign (resid 31 and name NZ) (resid 1 and name CB) 4.94 3.94 6.46 !K31NZ-M1CB assign (resid 1 and name N) (resid 1 and name CB) 2.44 0.10 0.10 !M1N-CB assign (resid 2 and name N) (resid 1 and name CB) 3.32 0.10 0.10 !Q2N-M1CB assign (resid 36 and name N) (resid 35 and name CB) 3.02 0.10 0.10 !D36N-N35CB assign (resid 35 and name N) (resid 35 and name CB) 2.47 0.16 0.16 !N35N-CB !violates calc1 !assign (resid 35 and name ND2) (resid 35 and name CB) 3.54 0.27 0.27 !N35ND2-CB assign (resid 35 and name ND2) (resid 35 and name CB) 3.54 1.27 1.27 !N35ND2-CB assign (resid 38 and name N) (resid 37 and name CB) 3.70 2.70 5.81 !G38N-N37CB assign (resid 37 and name N) (resid 37 and name CB) 2.39 0.25 0.25 !N37N-CB assign (resid 37 and name ND2) (resid 37 and name CB) 2.63 1.63 2.70 !N37ND2-CB assign (resid 8 and name N) (resid 8 and name CB) 2.21 0.10 0.10 !N8N-CB assign (resid 8 and name ND2) (resid 8 and name CB) 2.71 0.47 0.47 !N8ND2-CB !violates calc1 !assign (resid 32 and name NE2) (resid 32 and name CB) 2.43 0.10 0.10 !Q32NE2-CB assign (resid 32 and name NE2) (resid 32 and name CB) 2.43 1.10 1.10 !Q32NE2-CB assign (resid 12 and name N) (resid 11 and name CB) 3.58 2.58 5.51 !L12N-T11CB assign (resid 11 and name N) (resid 11 and name CB) 2.54 0.10 0.10 !T11N-CB assign (resid 17 and name N) (resid 17 and name CB) 2.52 0.17 0.17 !T17N-CB assign (resid 19 and name N) (resid 18 and name CB) 3.30 0.10 0.10 !E19N-T18CB assign (resid 18 and name N) (resid 18 and name CB) 2.47 1.47 4.87 !T18N-CB assign (resid 26 and name N) (resid 25 and name CB) 3.15 0.37 0.37 !A26N-T25CB assign (resid 25 and name N) (resid 25 and name CB) 2.50 0.20 0.20 !T25N-CB assign (resid 44 and name N) (resid 44 and name CB) 2.47 0.38 0.38 !T44N-CB assign (resid 45 and name N) (resid 44 and name CB) 3.22 0.10 0.10 !Y45N-T44CB assign (resid 50 and name N) (resid 49 and name CB) 3.81 0.35 0.35 !K50N-T49CB assign (resid 49 and name N) (resid 49 and name CB) 2.50 0.28 0.28 !T49N-CB assign (resid 51 and name N) (resid 49 and name CB) 5.23 1.16 1.16 !T51N-T49CB assign (resid 46 and name N) (resid 51 and name CB) 4.89 1.00 1.00 !D46N-T51CB assign (resid 52 and name N) (resid 51 and name CB) 3.68 0.10 0.10 !F52N-T51CB assign (resid 50 and name N) (resid 51 and name CB) 5.16 1.74 1.74 !K50N-T51CB assign (resid 51 and name N) (resid 51 and name CB) 2.50 0.11 0.11 !T51N-CB assign (resid 56 and name N) (resid 55 and name CB) 3.67 0.10 0.10 !E56N-T55CB assign (resid 8 and name N) (resid 55 and name CB) 5.28 4.28 6.62 !N8N-T55CB assign (resid 8 and name ND2) (resid 55 and name CB) 5.28 2.29 2.29 !N8ND2-T55CB assign (resid 55 and name N) (resid 55 and name CB) 2.50 0.10 0.10 !T55N-CB assign (resid 44 and name N) (resid 43 and name CB) 2.81 0.10 0.10 !T44N-W43CB assign (resid 34 and name N) (resid 33 and name CB) 3.44 0.64 0.64 !A34N-Y33CB assign (resid 30 and name N) (resid 33 and name CB) 3.82 0.28 0.28 !F30N-Y33CB assign (resid 33 and name N) (resid 33 and name CB) 2.47 0.34 0.34 !Y33N-CB assign (resid 45 and name N) (resid 45 and name CB) 2.35 0.10 0.10 !Y45N-CB assign (resid 15 and name N) (resid 6 and name CD1) 5.67 0.16 0.16 !E15N-I6CD1 !violates calc1 !assign (resid 14 and name N) (resid 6 and name CD1) 6.34 0.15 0.15 !G14N-I6CD1 assign (resid 14 and name N) (resid 6 and name CD1) 6.34 1.15 1.15 !G14N-I6CD1 assign (resid 4 and name NZ) (resid 6 and name CD1) 4.60 0.15 0.15 !K4NZ-I6CD1 assign (resid 16 and name N) (resid 6 and name CD1) 5.74 0.16 0.16 !T16N-I6CD1 !violates calc2 !assign (resid 54 and name N) (resid 6 and name CD1) 6.79 0.17 0.17 !V54N-I6CD1 assign (resid 54 and name N) (resid 6 and name CD1) 6.79 1.17 1.17 !V54N-I6CD1 !violates calc5 !assign (resid 52 and name N) (resid 6 and name CD1) 5.43 0.14 0.14 !F52N-I6CD1 assign (resid 52 and name N) (resid 6 and name CD1) 5.43 1.14 1.14 !F52N-I6CD1 assign (resid 6 and name N) (resid 6 and name CD1) 3.39 0.10 0.10 !I6N-CD1 assign (resid 7 and name N) (resid 6 and name CD1) 4.74 3.74 6.54 !L7N-I6CD1 !violates calc1 !assign (resid 53 and name N) (resid 6 and name CD1) 5.10 0.10 0.10 !T53N-I6CD1 !violates calc 6 removed !assign (resid 53 and name N) (resid 6 and name CD1) 5.10 1.10 1.10 !T53N-I6CD1 assign (resid 56 and name N) (resid 10 and name CD) 5.71 1.51 1.51 !E56N-K10CD !violates calc1 !assign (resid 10 and name NZ) (resid 10 and name CD) 2.72 0.21 0.21 !K10NZ-CD assign (resid 10 and name NZ) (resid 10 and name CD) 2.72 1.21 1.21 !K10NZ-CD assign (resid 11 and name N) (resid 10 and name CD) 5.58 1.45 1.45 !T11N-K10CD !violates calc4 !assign (resid 13 and name N) (resid 13 and name CD) 4.35 0.10 0.10 !K13N-CD assign (resid 13 and name N) (resid 13 and name CD) 4.35 1.10 1.10 !K13N-CD assign (resid 13 and name NZ) (resid 13 and name CD) 2.66 0.33 0.33 !K13NZ-CD assign (resid 28 and name N) (resid 28 and name CD) 4.32 0.29 0.29 !K28N-CD assign (resid 28 and name NZ) (resid 28 and name CD) 2.88 0.10 0.10 !K28NZ-CD assign (resid 29 and name N) (resid 28 and name CD) 6.84 2.84 2.84 !V29N-K28CD assign (resid 31 and name NZ) (resid 31 and name CD) 2.52 0.15 0.15 !K31NZ-CD assign (resid 4 and name N) (resid 4 and name CD) 4.87 0.10 0.10 !K4N-CD assign (resid 4 and name NZ) (resid 4 and name CD) 2.95 1.95 5.26 !K4NZ-CD assign (resid 5 and name N) (resid 4 and name CD) 5.11 0.10 0.10 !L5N-K4CD assign (resid 50 and name N) (resid 50 and name CD) 3.32 0.10 0.10 !K50N-CD assign (resid 50 and name NZ) (resid 50 and name CD) 2.26 0.13 0.13 !K50NZ-CD assign (resid 49 and name N) (resid 50 and name CD) 6.06 5.06 6.80 !T49N-K50CD assign (resid 38 and name N) (resid 12 and name CD1) 4.31 0.10 0.10 !G38N-L12CD1 assign (resid 37 and name ND2) (resid 12 and name CD1) 3.06 0.10 0.10 !N37ND2-L12CD1 !intermolecular !assign (resid 46 and name N) (resid 12 and name CD2) 3.98 0.47 0.47 !D46N-L12CD2 assign (resid 9 and name N) (resid 12 and name CD2) 5.65 1.47 1.47 !G9N-L12CD2 assign (resid 12 and name N) (resid 12 and name CD2) 3.99 0.10 0.10 !L12N-CD2 !intermolecular !assign (resid 44 and name N) (resid 12 and name CD2) 1.00 0.00 0.10 !T44N-L12CD2 assign (resid 14 and name N) (resid 12 and name CD2) 5.17 0.83 0.83 !G14N-L12CD2 assign (resid 13 and name N) (resid 12 and name CD2) 3.44 0.43 0.43 !K13N-L12CD2 assign (resid 37 and name ND2) (resid 12 and name CD2) 5.68 1.54 1.54 !N37ND2-L12CD2 !intermolecular !assign (resid 45 and name N) (resid 12 and name CD2) 4.31 0.10 0.10 !Y45N-L12CD2 assign (resid 52 and name N) (resid 5 and name CD2) 4.87 0.10 0.10 !F52N-L5CD2 assign (resid 6 and name N) (resid 5 and name CD2) 3.29 0.10 0.10 !I6N-L5CD2 !violates calc4 !assign (resid 16 and name N) (resid 5 and name CD2) 5.36 0.10 0.10 !T16N-L5CD2 assign (resid 16 and name N) (resid 5 and name CD2) 5.36 1.10 1.10 !T16N-L5CD2 assign (resid 53 and name N) (resid 5 and name CD2) 3.92 2.92 5.64 !T53N-L5CD2 assign (resid 54 and name N) (resid 5 and name CD2) 3.77 0.10 0.10 !V54N-L5CD2 !violates calc4 !assign (resid 15 and name N) (resid 7 and name CD1) 3.98 0.10 0.10 !E15N-L7CD1 assign (resid 15 and name N) (resid 7 and name CD1) 3.98 1.10 1.10 !E15N-L7CD1 assign (resid 7 and name N) (resid 7 and name CD1) 3.28 0.10 0.10 !L7N-CD1 assign (resid 8 and name N) (resid 7 and name CD1) 4.79 3.79 4.73 !N8N-L7CD1 assign (resid 16 and name N) (resid 7 and name CD1) 4.06 0.10 0.10 !T16N-L7CD1 !violates calc4 !assign (resid 15 and name N) (resid 7 and name CD2) 4.76 0.10 0.10 !E15N-L7CD2 assign (resid 15 and name N) (resid 7 and name CD2) 4.76 1.10 1.10 !E15N-L7CD2 !violates calc4 !assign (resid 14 and name N) (resid 7 and name CD2) 5.08 0.14 0.14 !G14N-L7CD2 assign (resid 14 and name N) (resid 7 and name CD2) 5.08 1.14 1.14 !G14N-L7CD2 assign (resid 9 and name N) (resid 7 and name CD2) 5.09 4.09 6.54 !G9N-L7CD2 assign (resid 13 and name N) (resid 7 and name CD2) 4.79 0.16 0.16 !K13N-L7CD2 assign (resid 13 and name NZ) (resid 7 and name CD2) 6.73 0.16 0.16 !K13NZ-L7CD2 !violates calc4 !assign (resid 7 and name N) (resid 7 and name CD2) 3.50 0.10 0.10 !L7N-CD2 assign (resid 7 and name N) (resid 7 and name CD2) 3.50 1.10 1.10 !L7N-CD2 !violates calc4 !assign (resid 8 and name N) (resid 7 and name CD2) 4.61 0.10 0.10 !N8N-L7CD2 assign (resid 8 and name N) (resid 7 and name CD2) 4.61 1.10 1.10 !N8N-L7CD2 !violates calc4 !assign (resid 2 and name NE2) (resid 2 and name CD) 1.82 0.10 0.10 !Q2NE2-CD assign (resid 2 and name NE2) (resid 2 and name CD) 1.82 0.82 1.10 !Q2NE2-CD assign (resid 32 and name NE2) (resid 32 and name CD) 1.70 0.10 0.10 !Q32NE2-CD !violates calc4 !assign (resid 10 and name NZ) (resid 10 and name CE) 1.92 0.10 0.10 !K10NZ-CE assign (resid 10 and name NZ) (resid 10 and name CE) 1.92 0.92 1.10 !K10NZ-CE !violates calc1 !assign (resid 13 and name NZ) (resid 13 and name CE) 2.26 0.10 0.10 !K13NZ-CE assign (resid 13 and name NZ) (resid 13 and name CE) 2.26 1.10 1.10 !K13NZ-CE assign (resid 28 and name N) (resid 28 and name CE) 5.45 1.95 1.95 !K28N-CE assign (resid 28 and name NZ) (resid 28 and name CE) 1.88 0.10 0.10 !K28NZ-CE assign (resid 31 and name NZ) (resid 31 and name CE) 1.61 0.10 0.10 !K31NZ-CE assign (resid 50 and name NZ) (resid 50 and name CE) 1.59 0.10 0.10 !K50NZ-CE assign (resid 23 and name N) (resid 1 and name CE) 4.20 1.04 1.04 !A23N-M1CE !intermolecular !assign (resid 28 and name NZ) (resid 1 and name CE) 4.49 0.50 0.50 !K28NZ-M1CE assign (resid 50 and name NZ) (resid 1 and name CE) 3.83 0.10 0.10 !K50NZ-M1CE assign (resid 21 and name N) (resid 1 and name CE) 5.00 0.10 0.10 !V21N-M1CE assign (resid 22 and name N) (resid 1 and name CE) 5.35 0.84 0.84 !D22N-M1CE !intermolecular !assign (resid 31 and name N) (resid 1 and name CE) 4.73 0.58 0.58 !K31N-M1CE assign (resid 1 and name N) (resid 1 and name CE) 3.77 0.60 0.60 !M1N-CE !intermolecular !assign (resid 29 and name N) (resid 1 and name CE) 4.74 2.15 2.15 !V29N-M1CE !intermolecular !assign (resid 28 and name N) (resid 1 and name CE) 3.54 0.49 0.49 !K28N-M1CE !intermolecular !assign (resid 31 and name NZ) (resid 1 and name CE) 3.63 0.57 0.57 !K31NZ-M1CE assign (resid 2 and name N) (resid 1 and name CE) 4.20 1.04 1.04 !Q2N-M1CE assign (resid 3 and name N) (resid 1 and name CE) 5.42 1.45 1.45 !Y3N-M1CE !violates calc1 !assign (resid 40 and name N) (resid 40 and name CG) 2.82 0.10 0.10 !D40N-CG assign (resid 40 and name N) (resid 40 and name CG) 2.82 1.10 1.10 !D40N-CG assign (resid 41 and name N) (resid 40 and name CG) 3.57 0.10 0.10 !G41N-D40CG !violates calc1 !assign (resid 16 and name N) (resid 15 and name CG) 3.22 0.11 0.11 !T16N-E15CG assign (resid 16 and name N) (resid 15 and name CG) 3.22 1.11 1.11 !T16N-E15CG assign (resid 15 and name N) (resid 15 and name CG) 2.77 0.10 0.10 !E15N-CG assign (resid 26 and name N) (resid 27 and name CG) 5.36 0.10 0.10 !A26N-E27CG assign (resid 28 and name N) (resid 27 and name CG) 3.28 0.11 0.11 !K28N-E27CG !violates calc4 !assign (resid 31 and name NZ) (resid 27 and name CG) 3.67 0.10 0.10 !K31NZ-E27CG assign (resid 31 and name NZ) (resid 27 and name CG) 3.67 1.10 1.10 !K31NZ-E27CG assign (resid 27 and name N) (resid 27 and name CG) 3.30 0.10 0.10 !E27N-CG !violates calc1 !assign (resid 31 and name N) (resid 27 and name CG) 4.19 0.10 0.10 !K31N-E27CG assign (resid 31 and name N) (resid 27 and name CG) 4.19 1.10 1.10 !K31N-E27CG !intermolecular !assign (resid 1 and name N) (resid 27 and name CG) 4.23 3.23 5.29 !M1N-E27CG assign (resid 42 and name N) (resid 42 and name CG) 2.56 0.12 0.12 !E42N-CG assign (resid 56 and name N) (resid 56 and name CG) 2.50 0.10 0.10 !E56N-CG assign (resid 6 and name N) (resid 6 and name CG1) 2.76 0.10 0.10 !I6N-CG1 assign (resid 7 and name N) (resid 6 and name CG1) 4.35 0.27 0.27 !L7N-I6CG1 assign (resid 53 and name N) (resid 6 and name CG1) 5.40 1.12 1.12 !T53N-I6CG1 assign (resid 15 and name N) (resid 6 and name CG2) 5.57 1.65 1.65 !E15N-I6CG2 assign (resid 9 and name N) (resid 6 and name CG2) 6.40 5.40 6.76 !G9N-I6CG2 assign (resid 7 and name N) (resid 6 and name CG2) 3.04 0.10 0.10 !L7N-I6CG2 assign (resid 16 and name N) (resid 6 and name CG2) 5.64 1.93 1.93 !T16N-I6CG2 !violates calc4 !assign (resid 52 and name N) (resid 6 and name CG2) 5.56 1.28 1.28 !F52N-I6CG2 assign (resid 52 and name N) (resid 6 and name CG2) 5.56 2.28 2.28 !F52N-I6CG2 !violates calc4 !assign (resid 6 and name N) (resid 6 and name CG2) 3.30 0.10 0.10 !I6N-CG2 assign (resid 6 and name N) (resid 6 and name CG2) 3.30 1.10 1.10 !I6N-CG2 assign (resid 8 and name N) (resid 6 and name CG2) 4.67 0.24 0.24 !N8N-I6CG2 assign (resid 53 and name N) (resid 6 and name CG2) 5.81 4.81 6.83 !T53N-I6CG2 assign (resid 14 and name N) (resid 6 and name CG2) 5.46 1.46 1.46 !G14N-I6CG2 assign (resid 4 and name NZ) (resid 6 and name CG2) 7.30 5.73 5.73 !K4NZ-I6CG2 assign (resid 8 and name ND2) (resid 6 and name CG2) 5.57 1.65 1.65 !N8ND2-I6CG2 assign (resid 10 and name N) (resid 10 and name CG) 2.87 0.10 0.10 !K10N-CG assign (resid 10 and name NZ) (resid 10 and name CG) 3.89 0.10 0.10 !K10NZ-CG assign (resid 11 and name N) (resid 10 and name CG) 4.25 0.20 0.20 !T11N-K10CG !violates calc1 !assign (resid 14 and name N) (resid 13 and name CG) 3.41 0.10 0.10 !G14N-K13CG assign (resid 14 and name N) (resid 13 and name CG) 3.41 1.10 1.10 !G14N-K13CG assign (resid 9 and name N) (resid 13 and name CG) 4.27 0.10 0.10 !G9N-K13CG assign (resid 13 and name N) (resid 13 and name CG) 3.06 0.10 0.10 !K13N-CG assign (resid 13 and name NZ) (resid 13 and name CG) 4.10 3.10 6.02 !K13NZ-CG !intermolecular !assign (resid 45 and name N) (resid 13 and name CG) 4.23 0.10 0.10 !Y45N-K13CG assign (resid 28 and name N) (resid 28 and name CG) 2.67 0.22 0.22 !K28N-CG !violates calc4 !assign (resid 31 and name N) (resid 31 and name CG) 2.43 0.16 0.16 !K31N-CG assign (resid 31 and name N) (resid 31 and name CG) 2.43 1.16 1.16 !K31N-CG assign (resid 4 and name N) (resid 4 and name CG) 3.94 0.10 0.10 !K4N-CG assign (resid 5 and name N) (resid 4 and name CG) 3.43 0.10 0.10 !L5N-K4CG assign (resid 16 and name N) (resid 4 and name CG) 4.42 0.28 0.28 !T16N-K4CG assign (resid 51 and name N) (resid 4 and name CG) 5.30 2.33 2.33 !T51N-K4CG assign (resid 50 and name N) (resid 50 and name CG) 2.70 0.29 0.29 !K50N-CG assign (resid 50 and name NZ) (resid 50 and name CG) 3.74 0.27 0.27 !K50NZ-CG !violates calc4 !assign (resid 13 and name N) (resid 12 and name CG) 3.08 0.10 0.10 !K13N-L12CG assign (resid 13 and name N) (resid 12 and name CG) 3.08 1.10 1.10 !K13N-L12CG assign (resid 1 and name N) (resid 1 and name CG) 3.61 0.50 0.50 !M1N-CG assign (resid 2 and name N) (resid 1 and name CG) 3.01 0.10 0.10 !Q2N-M1CG assign (resid 21 and name N) (resid 1 and name CG) 5.88 4.88 6.46 !V21N-M1CG assign (resid 3 and name N) (resid 1 and name CG) 4.82 1.41 1.41 !Y3N-M1CG assign (resid 35 and name N) (resid 35 and name CG) 3.53 0.10 0.10 !N35N-CG !violates calc4 !assign (resid 35 and name ND2) (resid 35 and name CG) 1.87 0.10 0.10 !N35ND2-CG assign (resid 35 and name ND2) (resid 35 and name CG) 1.87 0.87 1.10 !N35ND2-CG assign (resid 37 and name ND2) (resid 37 and name CG) 1.42 0.10 0.10 !N37ND2-CG assign (resid 8 and name ND2) (resid 8 and name CG) 1.41 0.10 0.10 !N8ND2-CG assign (resid 2 and name N) (resid 2 and name CG) 3.12 0.10 0.10 !Q2N-CG assign (resid 2 and name NE2) (resid 2 and name CG) 2.78 0.10 0.10 !Q2NE2-CG assign (resid 32 and name NE2) (resid 32 and name CG) 2.59 0.12 0.12 !Q32NE2-CG assign (resid 12 and name N) (resid 11 and name CG2) 4.38 0.40 0.40 !L12N-T11CG2 assign (resid 11 and name N) (resid 11 and name CG2) 2.80 0.12 0.12 !T11N-CG2 assign (resid 5 and name N) (resid 16 and name CG2) 4.83 0.98 0.98 !L5N-T16CG2 !violates calc1 !assign (resid 16 and name N) (resid 16 and name CG2) 2.63 0.37 0.37 !T16N-CG2 assign (resid 16 and name N) (resid 16 and name CG2) 2.63 1.37 1.37 !T16N-CG2 !violates calc1 !assign (resid 17 and name N) (resid 17 and name CG2) 2.56 0.21 0.21 !T17N-CG2 assign (resid 17 and name N) (resid 17 and name CG2) 2.56 1.21 1.21 !T17N-CG2 !violates calc4 !assign (resid 19 and name N) (resid 18 and name CG2) 3.07 0.10 0.10 !E19N-T18CG2 assign (resid 19 and name N) (resid 18 and name CG2) 3.07 1.10 1.10 !E19N-T18CG2 assign (resid 18 and name N) (resid 18 and name CG2) 2.81 0.10 0.10 !T18N-CG2 !violates calc4 !assign (resid 25 and name N) (resid 25 and name CG2) 2.72 0.10 0.10 !T25N-CG2 assign (resid 25 and name N) (resid 25 and name CG2) 2.72 1.10 1.10 !T25N-CG2 !intermolecular !assign (resid 15 and name N) (resid 44 and name CG2) 3.44 0.10 0.10 !E15N-T44CG2 !intermolecular !assign (resid 14 and name N) (resid 44 and name CG2) 4.85 0.86 0.86 !G14N-T44CG2 assign (resid 44 and name N) (resid 44 and name CG2) 2.71 0.11 0.11 !T44N-CG2 assign (resid 50 and name N) (resid 49 and name CG2) 5.16 0.88 0.88 !K50N-T49CG2 assign (resid 49 and name N) (resid 49 and name CG2) 2.88 0.25 0.25 !T49N-CG2 assign (resid 51 and name N) (resid 49 and name CG2) 5.12 0.90 0.90 !T51N-T49CG2 assign (resid 52 and name N) (resid 51 and name CG2) 3.18 0.15 0.15 !F52N-T51CG2 assign (resid 4 and name N) (resid 51 and name CG2) 5.15 0.40 0.40 !K4N-T51CG2 !violates calc4 !assign (resid 51 and name N) (resid 51 and name CG2) 3.23 0.10 0.10 !T51N-CG2 assign (resid 51 and name N) (resid 51 and name CG2) 3.23 1.10 1.10 !T51N-CG2 !violates calc1 !assign (resid 6 and name N) (resid 53 and name CG2) 3.54 0.10 0.10 !I6N-T53CG2 assign (resid 6 and name N) (resid 53 and name CG2) 3.54 1.10 1.10 !I6N-T53CG2 assign (resid 53 and name N) (resid 53 and name CG2) 2.97 0.10 0.10 !T53N-CG2 !violates calc4 !assign (resid 56 and name N) (resid 55 and name CG2) 2.89 0.52 0.52 !E56N-T55CG2 assign (resid 56 and name N) (resid 55 and name CG2) 2.89 1.52 1.52 !E56N-T55CG2 !violates calc4 !assign (resid 8 and name ND2) (resid 55 and name CG2) 3.80 0.10 0.10 !N8ND2-T55CG2 assign (resid 8 and name ND2) (resid 55 and name CG2) 3.80 1.10 1.10 !N8ND2-T55CG2 assign (resid 55 and name N) (resid 55 and name CG2) 2.90 0.24 0.24 !T55N-CG2 assign (resid 22 and name N) (resid 21 and name CG1) 2.93 0.16 0.16 !D22N-V21CG1 !violates calc1 !assign (resid 21 and name N) (resid 21 and name CG1) 2.61 0.19 0.19 !V21N-CG1 assign (resid 21 and name N) (resid 21 and name CG1) 2.61 1.19 1.19 !V21N-CG1 assign (resid 22 and name N) (resid 21 and name CG2) 3.02 0.29 0.29 !D22N-V21CG2 !violates calc2 !assign (resid 21 and name N) (resid 21 and name CG2) 2.81 0.32 0.32 !V21N-CG2 assign (resid 21 and name N) (resid 21 and name CG2) 2.81 1.32 1.32 !V21N-CG2 !violates calc4 !assign (resid 30 and name N) (resid 29 and name CG1) 2.81 0.10 0.10 !F30N-V29CG1 assign (resid 30 and name N) (resid 29 and name CG1) 2.81 1.10 1.10 !F30N-V29CG1 !violates calc1 !assign (resid 28 and name N) (resid 29 and name CG1) 4.67 0.74 0.74 !K28N-V29CG1 assign (resid 28 and name N) (resid 29 and name CG1) 4.67 1.74 1.74 !K28N-V29CG1 !violates calc2 !assign (resid 29 and name N) (resid 29 and name CG1) 2.96 0.10 0.10 !V29N-CG1 assign (resid 29 and name N) (resid 29 and name CG1) 2.96 1.10 1.10 !V29N-CG1 assign (resid 27 and name N) (resid 29 and name CG2) 5.39 2.05 2.05 !E27N-V29CG2 assign (resid 30 and name N) (resid 29 and name CG2) 4.29 0.26 0.26 !F30N-V29CG2 assign (resid 28 and name N) (resid 29 and name CG2) 5.28 1.86 1.86 !K28N-V29CG2 assign (resid 29 and name N) (resid 29 and name CG2) 2.69 0.10 0.10 !V29N-CG2 assign (resid 40 and name N) (resid 39 and name CG1) 3.26 2.26 5.48 !D40N-V39CG1 assign (resid 9 and name N) (resid 39 and name CG1) 4.85 0.38 0.38 !G9N-V39CG1 assign (resid 12 and name N) (resid 39 and name CG1) 6.09 0.39 0.39 !L12N-V39CG1 assign (resid 11 and name N) (resid 39 and name CG1) 6.80 0.38 0.38 !T11N-V39CG1 assign (resid 39 and name N) (resid 39 and name CG1) 2.81 0.10 0.10 !V39N-CG1 assign (resid 37 and name N) (resid 39 and name CG1) 5.64 0.39 0.39 !N37N-V39CG1 assign (resid 41 and name N) (resid 54 and name CG1) 6.13 2.85 2.85 !G41N-V54CG1 assign (resid 9 and name N) (resid 54 and name CG1) 5.76 1.03 1.03 !G9N-V54CG1 assign (resid 6 and name N) (resid 54 and name CG1) 5.89 2.02 2.02 !I6N-V54CG1 assign (resid 7 and name N) (resid 54 and name CG1) 4.87 0.70 0.70 !L7N-V54CG1 assign (resid 53 and name N) (resid 54 and name CG1) 6.13 2.44 2.44 !T53N-V54CG1 assign (resid 55 and name N) (resid 54 and name CG1) 4.15 0.10 0.10 !T55N-V54CG1 assign (resid 54 and name N) (resid 54 and name CG1) 3.04 0.12 0.12 !V54N-CG1 !violates calc1 !assign (resid 43 and name N) (resid 54 and name CG1) 4.64 0.51 0.51 !W43N-V54CG1 !violates again calc5 !assign (resid 43 and name N) (resid 54 and name CG1) 4.64 1.51 1.51 !W43N-V54CG1 assign (resid 43 and name NE1) (resid 54 and name CG1) 5.00 0.85 0.85 !W43NE1-V54CG1 assign (resid 34 and name N) (resid 54 and name CG1) 6.17 5.17 6.99 !A34N-V54CG1 assign (resid 56 and name N) (resid 54 and name CG1) 6.13 2.85 2.85 !E56N-V54CG1 assign (resid 32 and name N) (resid 54 and name CG1) 6.30 5.30 6.72 !Q32N-V54CG1 assign (resid 41 and name N) (resid 54 and name CG2) 3.05 0.10 0.10 !G41N-V54CG2 !violates calc1 !assign (resid 54 and name N) (resid 54 and name CG2) 3.09 0.10 0.10 !V54N-CG2 assign (resid 54 and name N) (resid 54 and name CG2) 3.09 1.10 1.10 !V54N-CG2 assign (resid 43 and name NE1) (resid 54 and name CG2) 3.21 0.10 0.10 !W43NE1-V54CG2 assign (resid 55 and name N) (resid 54 and name CG2) 2.92 1.92 5.23 !T55N-V54CG2 assign (resid 43 and name N) (resid 54 and name CG2) 4.94 0.10 0.10 !W43N-V54CG2 assign (resid 20 and name N) (resid 20 and name CA) 1.44 0.10 0.10 !A20N-CA assign (resid 22 and name N) (resid 20 and name CA) 4.68 2.37 2.37 !D22N-A20CA assign (resid 1 and name N) (resid 20 and name CA) 5.20 4.20 6.53 !M1N-A20CA assign (resid 21 and name N) (resid 20 and name CA) 2.70 0.10 0.10 !V21N-A20CA assign (resid 23 and name N) (resid 23 and name CA) 1.44 0.10 0.10 !A23N-CA assign (resid 24 and name N) (resid 24 and name CA) 1.53 0.10 0.10 !A24N-CA assign (resid 25 and name N) (resid 24 and name CA) 2.80 0.10 0.10 !T25N-A24CA assign (resid 26 and name N) (resid 26 and name CA) 1.45 0.10 0.10 !A26N-CA assign (resid 27 and name N) (resid 26 and name CA) 2.51 0.16 0.16 !E27N-A26CA assign (resid 25 and name N) (resid 26 and name CA) 4.24 1.13 1.13 !T25N-A26CA assign (resid 34 and name N) (resid 34 and name CA) 1.46 0.10 0.10 !A34N-CA assign (resid 35 and name N) (resid 34 and name CA) 2.50 0.12 0.12 !N35N-A34CA assign (resid 48 and name N) (resid 48 and name CA) 1.46 0.10 0.10 !A48N-CA assign (resid 47 and name N) (resid 48 and name CA) 4.22 1.45 1.45 !D47N-A48CA assign (resid 49 and name N) (resid 48 and name CA) 2.49 0.10 0.10 !T49N-A48CA assign (resid 23 and name N) (resid 22 and name CA) 2.50 0.16 0.16 !A23N-D22CA assign (resid 22 and name N) (resid 22 and name CA) 1.44 0.10 0.10 !D22N-CA assign (resid 21 and name N) (resid 22 and name CA) 3.82 0.89 0.89 !V21N-D22CA assign (resid 36 and name N) (resid 36 and name CA) 1.44 0.10 0.10 !D36N-CA assign (resid 37 and name N) (resid 36 and name CA) 2.51 0.18 0.18 !N37N-D36CA assign (resid 40 and name N) (resid 40 and name CA) 1.48 0.10 0.10 !D40N-CA assign (resid 41 and name N) (resid 40 and name CA) 2.59 0.10 0.10 !G41N-D40CA assign (resid 48 and name N) (resid 46 and name CA) 4.20 0.98 0.98 !A48N-D46CA assign (resid 46 and name N) (resid 46 and name CA) 1.45 0.10 0.10 !D46N-CA assign (resid 47 and name N) (resid 46 and name CA) 2.61 0.10 0.10 !D47N-D46CA assign (resid 48 and name N) (resid 47 and name CA) 2.82 0.41 0.41 !A48N-D47CA assign (resid 47 and name N) (resid 47 and name CA) 1.41 0.10 0.10 !D47N-CA assign (resid 49 and name N) (resid 47 and name CA) 5.95 4.95 5.76 !T49N-D47CA assign (resid 15 and name N) (resid 15 and name CA) 1.44 0.10 0.10 !E15N-CA assign (resid 16 and name N) (resid 15 and name CA) 2.70 0.20 0.20 !T16N-E15CA assign (resid 19 and name N) (resid 19 and name CA) 1.53 0.10 0.10 !E19N-CA assign (resid 27 and name N) (resid 27 and name CA) 1.44 0.10 0.10 !E27N-CA assign (resid 28 and name N) (resid 27 and name CA) 2.49 0.10 0.10 !K28N-E27CA assign (resid 42 and name N) (resid 42 and name CA) 1.06 0.06 0.10 !E42N-CA assign (resid 56 and name N) (resid 56 and name CA) 1.44 0.28 0.28 !E56N-CA assign (resid 30 and name N) (resid 30 and name CA) 1.45 0.10 0.10 !F30N-CA assign (resid 31 and name N) (resid 30 and name CA) 2.56 0.10 0.10 !K31N-F30CA assign (resid 52 and name N) (resid 52 and name CA) 1.43 0.10 0.10 !F52N-CA assign (resid 53 and name N) (resid 52 and name CA) 2.64 0.16 0.16 !T53N-F52CA assign (resid 14 and name N) (resid 14 and name CA) 1.43 0.10 0.10 !G14N-CA assign (resid 15 and name N) (resid 14 and name CA) 2.62 0.14 0.14 !E15N-G14CA assign (resid 38 and name N) (resid 38 and name CA) 1.43 0.10 0.10 !G38N-CA assign (resid 37 and name N) (resid 38 and name CA) 4.36 1.53 1.53 !N37N-G38CA assign (resid 39 and name N) (resid 38 and name CA) 2.60 0.10 0.10 !V39N-G38CA assign (resid 41 and name N) (resid 41 and name CA) 1.47 0.10 0.10 !G41N-CA assign (resid 40 and name N) (resid 41 and name CA) 4.34 1.10 1.10 !D40N-G41CA assign (resid 42 and name N) (resid 41 and name CA) 2.63 0.10 0.10 !E42N-G41CA assign (resid 9 and name N) (resid 9 and name CA) 1.44 0.10 0.10 !G9N-CA assign (resid 13 and name N) (resid 9 and name CA) 5.64 4.64 5.18 !K13N-G9CA assign (resid 8 and name N) (resid 9 and name CA) 4.91 2.64 2.64 !N8N-G9CA assign (resid 10 and name N) (resid 9 and name CA) 2.58 0.17 0.17 !K10N-G9CA assign (resid 12 and name N) (resid 9 and name CA) 4.65 2.55 2.55 !L12N-G9CA assign (resid 10 and name N) (resid 10 and name CA) 1.45 0.10 0.10 !K10N-CA assign (resid 11 and name N) (resid 10 and name CA) 2.53 0.11 0.11 !T11N-K10CA assign (resid 14 and name N) (resid 13 and name CA) 2.58 0.14 0.14 !G14N-K13CA assign (resid 13 and name N) (resid 13 and name CA) 1.44 0.10 0.10 !K13N-CA assign (resid 28 and name N) (resid 28 and name CA) 1.44 0.10 0.10 !K28N-CA assign (resid 29 and name N) (resid 28 and name CA) 2.39 0.10 0.10 !V29N-K28CA assign (resid 31 and name N) (resid 31 and name CA) 1.45 0.10 0.10 !K31N-CA assign (resid 32 and name N) (resid 31 and name CA) 2.53 0.12 0.12 !Q32N-K31CA assign (resid 4 and name N) (resid 4 and name CA) 1.44 0.10 0.10 !K4N-CA assign (resid 5 and name N) (resid 4 and name CA) 2.54 0.10 0.10 !L5N-K4CA assign (resid 50 and name N) (resid 50 and name CA) 1.44 0.10 0.10 !K50N-CA assign (resid 49 and name N) (resid 50 and name CA) 4.95 1.30 1.30 !T49N-K50CA assign (resid 36 and name N) (resid 35 and name CA) 2.60 0.10 0.10 !D36N-N35CA assign (resid 35 and name N) (resid 35 and name CA) 1.41 0.10 0.10 !N35N-CA assign (resid 38 and name N) (resid 37 and name CA) 2.59 0.21 0.21 !G38N-N37CA assign (resid 37 and name N) (resid 37 and name CA) 1.48 0.10 0.10 !N37N-CA assign (resid 37 and name ND2) (resid 37 and name CA) 4.29 1.20 1.20 !N37ND2-CA assign (resid 9 and name N) (resid 8 and name CA) 2.46 0.17 0.17 !G9N-N8CA assign (resid 8 and name N) (resid 8 and name CA) 1.50 0.10 0.10 !N8N-CA assign (resid 8 and name ND2) (resid 8 and name CA) 4.05 0.90 0.90 !N8ND2-CA assign (resid 3 and name N) (resid 2 and name CA) 2.33 0.10 0.10 !Y3N-Q2CA assign (resid 32 and name N) (resid 32 and name CA) 1.47 0.10 0.10 !Q32N-CA assign (resid 12 and name N) (resid 11 and name CA) 2.56 0.10 0.10 !L12N-T11CA assign (resid 11 and name N) (resid 11 and name CA) 1.43 0.43 0.63 !T11N-CA assign (resid 16 and name N) (resid 16 and name CA) 1.38 0.10 0.10 !T16N-CA assign (resid 19 and name N) (resid 18 and name CA) 2.58 0.15 0.15 !E19N-T18CA assign (resid 18 and name N) (resid 18 and name CA) 1.44 0.10 0.10 !T18N-CA assign (resid 24 and name N) (resid 25 and name CA) 4.68 1.60 1.60 !A24N-T25CA assign (resid 26 and name N) (resid 25 and name CA) 2.53 0.15 0.15 !A26N-T25CA assign (resid 25 and name N) (resid 25 and name CA) 1.49 0.10 0.10 !T25N-CA assign (resid 44 and name N) (resid 44 and name CA) 1.43 0.10 0.10 !T44N-CA assign (resid 45 and name N) (resid 44 and name CA) 2.59 0.10 0.10 !Y45N-T44CA assign (resid 49 and name N) (resid 49 and name CA) 1.44 0.10 0.10 !T49N-CA assign (resid 52 and name N) (resid 51 and name CA) 2.59 0.15 0.15 !F52N-T51CA assign (resid 50 and name N) (resid 51 and name CA) 4.63 3.27 3.27 !K50N-T51CA assign (resid 51 and name N) (resid 51 and name CA) 1.43 0.10 0.10 !T51N-CA assign (resid 53 and name N) (resid 53 and name CA) 1.43 0.10 0.10 !T53N-CA assign (resid 54 and name N) (resid 53 and name CA) 2.82 0.10 0.10 !V54N-T53CA assign (resid 56 and name N) (resid 55 and name CA) 2.61 0.18 0.18 !E56N-T55CA assign (resid 55 and name N) (resid 55 and name CA) 1.46 0.10 0.10 !T55N-CA assign (resid 43 and name N) (resid 43 and name CA) 1.43 0.10 0.10 !W43N-CA assign (resid 34 and name N) (resid 33 and name CA) 2.39 0.15 0.15 !A34N-Y33CA assign (resid 33 and name N) (resid 33 and name CA) 1.44 0.10 0.10 !Y33N-CA assign (resid 4 and name N) (resid 3 and name CA) 2.57 0.19 0.19 !K4N-Y3CA assign (resid 2 and name N) (resid 3 and name CA) 4.13 1.02 1.02 !Q2N-Y3CA assign (resid 18 and name N) (resid 3 and name CA) 5.03 4.03 5.10 !T18N-Y3CA assign (resid 3 and name N) (resid 3 and name CA) 1.44 0.10 0.10 !Y3N-CA assign (resid 46 and name N) (resid 45 and name CA) 2.56 0.14 0.14 !D46N-Y45CA assign (resid 47 and name N) (resid 45 and name CA) 5.95 4.95 6.15 !D47N-Y45CA assign (resid 45 and name N) (resid 45 and name CA) 1.44 0.10 0.10 !Y45N-CA assign (resid 20 and name N) (resid 20 and name CB) 2.41 0.20 0.20 !A20N-CB assign (resid 26 and name N) (resid 20 and name CB) 4.08 0.45 0.45 !A26N-A20CB assign (resid 22 and name N) (resid 20 and name CB) 3.92 0.10 0.10 !D22N-A20CB assign (resid 21 and name N) (resid 20 and name CB) 3.25 0.10 0.10 !V21N-A20CB assign (resid 23 and name N) (resid 23 and name CB) 2.34 0.10 0.10 !A23N-CB assign (resid 24 and name N) (resid 24 and name CB) 2.35 0.10 0.10 !A24N-CB assign (resid 25 and name N) (resid 24 and name CB) 3.39 0.10 0.10 !T25N-A24CB assign (resid 26 and name N) (resid 26 and name CB) 2.42 0.13 0.13 !A26N-CB assign (resid 27 and name N) (resid 26 and name CB) 3.36 0.31 0.31 !E27N-A26CB assign (resid 28 and name N) (resid 26 and name CB) 5.28 0.98 0.98 !K28N-A26CB assign (resid 34 and name N) (resid 34 and name CB) 2.42 0.10 0.10 !A34N-CB assign (resid 35 and name N) (resid 34 and name CB) 3.32 0.10 0.10 !N35N-A34CB assign (resid 48 and name N) (resid 48 and name CB) 2.45 0.10 0.10 !A48N-CB assign (resid 49 and name N) (resid 48 and name CB) 3.38 0.10 0.10 !T49N-A48CB assign (resid 23 and name N) (resid 22 and name CB) 3.21 0.10 0.10 !A23N-D22CB assign (resid 22 and name N) (resid 22 and name CB) 2.44 0.13 0.13 !D22N-CB assign (resid 36 and name N) (resid 36 and name CB) 2.44 0.10 0.10 !D36N-CB assign (resid 37 and name N) (resid 36 and name CB) 3.46 0.10 0.10 !N37N-D36CB assign (resid 40 and name N) (resid 40 and name CB) 2.46 0.18 0.18 !D40N-CB assign (resid 41 and name N) (resid 40 and name CB) 3.64 0.46 0.46 !G41N-D40CB assign (resid 46 and name N) (resid 46 and name CB) 2.48 0.22 0.22 !D46N-CB assign (resid 47 and name N) (resid 46 and name CB) 3.90 0.10 0.10 !D47N-D46CB !violates calc1 !assign (resid 48 and name N) (resid 47 and name CB) 4.32 0.18 0.18 !A48N-D47CB assign (resid 48 and name N) (resid 47 and name CB) 4.32 1.18 1.18 !A48N-D47CB !violates calc4 !assign (resid 47 and name N) (resid 47 and name CB) 3.00 0.17 0.17 !D47N-CB assign (resid 47 and name N) (resid 47 and name CB) 3.00 1.17 1.17 !D47N-CB assign (resid 15 and name N) (resid 15 and name CB) 2.50 0.18 0.18 !E15N-CB assign (resid 27 and name N) (resid 27 and name CB) 2.42 0.11 0.11 !E27N-CB assign (resid 28 and name N) (resid 27 and name CB) 3.20 0.10 0.10 !K28N-E27CB assign (resid 42 and name N) (resid 42 and name CB) 2.51 0.14 0.14 !E42N-CB assign (resid 43 and name N) (resid 42 and name CB) 3.41 0.29 0.29 !W43N-E42CB assign (resid 56 and name N) (resid 56 and name CB) 2.45 0.10 0.10 !E56N-CB assign (resid 6 and name N) (resid 6 and name CB) 2.50 0.32 0.32 !I6N-CB assign (resid 7 and name N) (resid 6 and name CB) 3.50 0.10 0.10 !L7N-I6CB assign (resid 54 and name N) (resid 6 and name CB) 5.72 0.10 0.10 !V54N-I6CB assign (resid 10 and name N) (resid 10 and name CB) 2.38 0.10 0.10 !K10N-CB assign (resid 11 and name N) (resid 10 and name CB) 3.37 0.10 0.10 !T11N-K10CB assign (resid 14 and name N) (resid 13 and name CB) 3.21 0.31 0.31 !G14N-K13CB assign (resid 13 and name N) (resid 13 and name CB) 2.41 0.36 0.36 !K13N-CB assign (resid 28 and name N) (resid 28 and name CB) 2.41 0.10 0.10 !K28N-CB assign (resid 29 and name N) (resid 28 and name CB) 3.15 0.14 0.14 !V29N-K28CB assign (resid 31 and name N) (resid 31 and name CB) 2.35 0.10 0.10 !K31N-CB assign (resid 4 and name N) (resid 4 and name CB) 2.42 0.10 0.10 !K4N-CB assign (resid 5 and name N) (resid 4 and name CB) 3.34 0.12 0.12 !L5N-K4CB assign (resid 50 and name N) (resid 50 and name CB) 2.43 0.10 0.10 !K50N-CB assign (resid 50 and name NZ) (resid 50 and name CB) 4.66 0.53 0.53 !K50NZ-CB assign (resid 51 and name N) (resid 50 and name CB) 4.15 1.07 1.07 !T51N-K50CB assign (resid 12 and name N) (resid 12 and name CB) 2.38 0.10 0.10 !L12N-CB assign (resid 14 and name N) (resid 7 and name CB) 4.01 1.04 1.04 !G14N-L7CB assign (resid 7 and name N) (resid 7 and name CB) 2.45 0.34 0.34 !L7N-CB assign (resid 8 and name N) (resid 7 and name CB) 3.67 0.20 0.20 !N8N-L7CB !intermolecular !assign (resid 31 and name NZ) (resid 1 and name CB) 4.87 1.08 1.08 !K31NZ-M1CB assign (resid 1 and name N) (resid 1 and name CB) 2.44 0.10 0.10 !M1N-CB assign (resid 2 and name N) (resid 1 and name CB) 3.34 0.23 0.23 !Q2N-M1CB assign (resid 36 and name N) (resid 35 and name CB) 3.15 0.13 0.13 !D36N-N35CB assign (resid 35 and name N) (resid 35 and name CB) 2.42 0.10 0.10 !N35N-CB !violates calc1 !assign (resid 35 and name ND2) (resid 35 and name CB) 3.74 0.10 0.10 !N35ND2-CB assign (resid 35 and name ND2) (resid 35 and name CB) 3.74 1.10 1.10 !N35ND2-CB !violates calc5 !assign (resid 38 and name N) (resid 37 and name CB) 3.88 0.10 0.10 !G38N-N37CB assign (resid 38 and name N) (resid 37 and name CB) 3.88 1.10 1.10 !G38N-N37CB assign (resid 37 and name N) (resid 37 and name CB) 2.27 0.10 0.10 !N37N-CB assign (resid 37 and name ND2) (resid 37 and name CB) 2.58 0.11 0.11 !N37ND2-CB assign (resid 32 and name N) (resid 32 and name CB) 2.24 0.12 0.12 !Q32N-CB assign (resid 32 and name NE2) (resid 32 and name CB) 3.91 0.37 0.37 !Q32NE2-CB assign (resid 12 and name N) (resid 11 and name CB) 3.58 0.10 0.10 !L12N-T11CB assign (resid 11 and name N) (resid 11 and name CB) 2.50 0.10 0.10 !T11N-CB assign (resid 16 and name N) (resid 16 and name CB) 2.43 0.13 0.13 !T16N-CB assign (resid 17 and name N) (resid 16 and name CB) 3.24 0.10 0.10 !T17N-T16CB assign (resid 17 and name N) (resid 17 and name CB) 2.15 0.56 0.56 !T17N-CB assign (resid 19 and name N) (resid 18 and name CB) 3.26 0.10 0.10 !E19N-T18CB assign (resid 18 and name N) (resid 18 and name CB) 2.46 0.10 0.10 !T18N-CB assign (resid 26 and name N) (resid 25 and name CB) 3.48 0.43 0.43 !A26N-T25CB assign (resid 25 and name N) (resid 25 and name CB) 2.44 0.15 0.15 !T25N-CB assign (resid 44 and name N) (resid 44 and name CB) 2.45 0.10 0.10 !T44N-CB assign (resid 53 and name N) (resid 44 and name CB) 4.79 0.59 0.59 !T53N-T44CB assign (resid 45 and name N) (resid 44 and name CB) 3.31 0.10 0.10 !Y45N-T44CB assign (resid 50 and name N) (resid 49 and name CB) 3.84 0.10 0.10 !K50N-T49CB assign (resid 49 and name N) (resid 49 and name CB) 2.45 0.10 0.10 !T49N-CB assign (resid 51 and name N) (resid 49 and name CB) 4.81 0.56 0.56 !T51N-T49CB assign (resid 46 and name N) (resid 51 and name CB) 5.28 3.00 3.00 !D46N-T51CB assign (resid 52 and name N) (resid 51 and name CB) 3.63 0.27 0.27 !F52N-T51CB assign (resid 50 and name N) (resid 51 and name CB) 5.51 0.79 0.79 !K50N-T51CB assign (resid 49 and name N) (resid 51 and name CB) 5.95 1.79 1.79 !T49N-T51CB assign (resid 51 and name N) (resid 51 and name CB) 2.47 0.10 0.10 !T51N-CB assign (resid 56 and name N) (resid 55 and name CB) 3.66 0.10 0.10 !E56N-T55CB assign (resid 55 and name N) (resid 55 and name CB) 2.48 0.15 0.15 !T55N-CB assign (resid 21 and name N) (resid 21 and name CB) 2.43 0.10 0.10 !V21N-CB assign (resid 15 and name N) (resid 15 and name CD) 3.71 0.10 0.10 !E15N-CD assign (resid 6 and name N) (resid 15 and name CD) 5.76 0.10 0.10 !I6N-E15CD assign (resid 7 and name N) (resid 15 and name CD) 5.62 0.10 0.10 !L7N-E15CD !intermolecular !assign (resid 43 and name N) (resid 15 and name CD) 4.63 0.10 0.10 !W43N-E15CD !intermolecular !assign (resid 42 and name N) (resid 15 and name CD) 4.03 0.10 0.10 !E42N-E15CD assign (resid 4 and name NZ) (resid 15 and name CD) 3.71 0.10 0.10 !K4NZ-E15CD assign (resid 16 and name N) (resid 15 and name CD) 4.24 3.24 6.87 !T16N-E15CD !violates calc1 !assign (resid 19 and name N) (resid 19 and name CD) 3.60 0.10 0.10 !E19N-CD assign (resid 19 and name N) (resid 19 and name CD) 3.60 1.10 1.10 !E19N-CD !intermolecular !assign (resid 13 and name NZ) (resid 19 and name CD) 6.40 5.40 7.08 !K13NZ-E19CD assign (resid 1 and name N) (resid 19 and name CD) 4.14 0.24 0.24 !M1N-E19CD assign (resid 2 and name NE2) (resid 19 and name CD) 5.53 0.25 0.25 !Q2NE2-E19CD assign (resid 18 and name N) (resid 19 and name CD) 6.86 0.35 0.35 !T18N-E19CD assign (resid 3 and name N) (resid 19 and name CD) 7.08 0.35 0.35 !Y3N-E19CD assign (resid 26 and name N) (resid 27 and name CD) 6.21 0.10 0.10 !A26N-E27CD assign (resid 27 and name N) (resid 27 and name CD) 4.94 0.10 0.10 !E27N-CD assign (resid 28 and name N) (resid 27 and name CD) 4.25 0.10 0.10 !K28N-E27CD assign (resid 31 and name NZ) (resid 27 and name CD) 4.00 0.10 0.10 !K31NZ-E27CD !intermolecular !assign (resid 1 and name N) (resid 27 and name CD) 3.45 2.45 6.61 !M1N-E27CD assign (resid 40 and name N) (resid 56 and name CD) 3.42 0.20 0.20 !D40N-E56CD assign (resid 9 and name N) (resid 56 and name CD) 4.89 1.06 1.06 !G9N-E56CD assign (resid 10 and name NZ) (resid 56 and name CD) 5.69 4.69 6.56 !K10NZ-E56CD assign (resid 11 and name N) (resid 56 and name CD) 5.45 0.99 0.99 !T11N-E56CD assign (resid 39 and name N) (resid 56 and name CD) 4.83 0.74 0.74 !V39N-E56CD assign (resid 41 and name N) (resid 56 and name CD) 4.50 0.30 0.30 !G41N-E56CD assign (resid 10 and name N) (resid 56 and name CD) 3.60 0.13 0.13 !K10N-E56CD assign (resid 13 and name NZ) (resid 56 and name CD) 7.18 6.18 6.68 !K13NZ-E56CD assign (resid 55 and name N) (resid 56 and name CD) 6.50 2.64 2.64 !T55N-E56CD assign (resid 15 and name N) (resid 6 and name CD1) 5.91 1.03 1.03 !E15N-I6CD1 assign (resid 6 and name N) (resid 6 and name CD1) 3.62 0.33 0.33 !I6N-CD1 assign (resid 7 and name N) (resid 6 and name CD1) 4.55 3.55 6.27 !L7N-I6CD1 assign (resid 53 and name N) (resid 6 and name CD1) 5.35 3.54 3.54 !T53N-I6CD1 assign (resid 52 and name N) (resid 6 and name CD1) 5.65 0.64 0.64 !F52N-I6CD1 assign (resid 4 and name N) (resid 6 and name CD1) 6.89 1.83 1.83 !K4N-I6CD1 assign (resid 8 and name N) (resid 6 and name CD1) 7.30 3.14 3.14 !N8N-I6CD1 assign (resid 54 and name N) (resid 6 and name CD1) 6.82 1.69 1.69 !V54N-I6CD1 assign (resid 14 and name N) (resid 6 and name CD1) 7.30 1.98 1.98 !G14N-I6CD1 assign (resid 4 and name NZ) (resid 6 and name CD1) 5.05 0.44 0.44 !K4NZ-I6CD1 assign (resid 16 and name N) (resid 6 and name CD1) 5.91 1.03 1.03 !T16N-I6CD1 assign (resid 10 and name N) (resid 10 and name CD) 4.31 0.10 0.10 !K10N-CD !violates calc2 !assign (resid 10 and name NZ) (resid 10 and name CD) 3.52 0.27 0.27 !K10NZ-CD assign (resid 10 and name NZ) (resid 10 and name CD) 3.52 1.27 1.27 !K10NZ-CD assign (resid 11 and name N) (resid 10 and name CD) 6.28 1.69 1.69 !T11N-K10CD assign (resid 13 and name N) (resid 13 and name CD) 3.87 0.40 0.40 !K13N-CD !violates calc4 !assign (resid 13 and name NZ) (resid 13 and name CD) 2.91 0.10 0.10 !K13NZ-CD assign (resid 13 and name NZ) (resid 13 and name CD) 2.91 1.10 1.10 !K13NZ-CD assign (resid 27 and name N) (resid 28 and name CD) 5.96 1.11 1.11 !E27N-K28CD assign (resid 28 and name N) (resid 28 and name CD) 4.58 0.10 0.10 !K28N-CD !violates calc1 !assign (resid 28 and name NZ) (resid 28 and name CD) 3.29 0.10 0.10 !K28NZ-CD assign (resid 28 and name NZ) (resid 28 and name CD) 3.29 1.10 1.10 !K28NZ-CD assign (resid 31 and name NZ) (resid 31 and name CD) 2.32 0.10 0.10 !K31NZ-CD !violates calc1 !assign (resid 4 and name NZ) (resid 4 and name CD) 3.25 0.10 0.10 !K4NZ-CD assign (resid 4 and name NZ) (resid 4 and name CD) 3.25 1.10 1.10 !K4NZ-CD assign (resid 5 and name N) (resid 4 and name CD) 5.25 4.25 6.61 !L5N-K4CD assign (resid 50 and name N) (resid 50 and name CD) 3.40 0.10 0.10 !K50N-CD assign (resid 50 and name NZ) (resid 50 and name CD) 2.63 0.10 0.10 !K50NZ-CD !violates calc4 !assign (resid 13 and name N) (resid 12 and name CD2) 3.43 0.10 0.10 !K13N-L12CD2 assign (resid 13 and name N) (resid 12 and name CD2) 3.43 1.10 1.10 !K13N-L12CD2 assign (resid 12 and name N) (resid 12 and name CD2) 4.50 0.17 0.17 !L12N-CD2 !intermolecular !assign (resid 45 and name N) (resid 12 and name CD2) 4.41 0.10 0.10 !Y45N-L12CD2 assign (resid 6 and name N) (resid 5 and name CD2) 3.19 2.19 4.74 !I6N-L5CD2 assign (resid 53 and name N) (resid 5 and name CD2) 3.70 0.10 0.10 !T53N-L5CD2 assign (resid 54 and name N) (resid 5 and name CD2) 3.67 0.10 0.10 !V54N-L5CD2 !violates calc4 !assign (resid 15 and name N) (resid 7 and name CD1) 5.02 0.10 0.10 !E15N-L7CD1 assign (resid 15 and name N) (resid 7 and name CD1) 5.02 1.10 1.10 !E15N-L7CD1 !violates calc4 !assign (resid 7 and name N) (resid 7 and name CD1) 3.48 0.10 0.10 !L7N-CD1 assign (resid 7 and name N) (resid 7 and name CD1) 3.48 1.10 1.10 !L7N-CD1 assign (resid 16 and name N) (resid 7 and name CD1) 4.31 0.10 0.10 !T16N-L7CD1 !violates calc4 !assign (resid 7 and name N) (resid 7 and name CD2) 3.53 0.12 0.12 !L7N-CD2 assign (resid 7 and name N) (resid 7 and name CD2) 3.53 1.12 1.12 !L7N-CD2 assign (resid 2 and name N) (resid 2 and name CD) 5.18 0.82 0.82 !Q2N-CD !violates calc4 !assign (resid 2 and name NE2) (resid 2 and name CD) 1.75 0.10 0.10 !Q2NE2-CD assign (resid 2 and name NE2) (resid 2 and name CD) 1.75 0.75 1.10 !Q2NE2-CD assign (resid 18 and name N) (resid 2 and name CD) 6.62 5.62 7.17 !T18N-Q2CD assign (resid 43 and name N) (resid 43 and name CD1) 3.70 0.39 0.39 !W43N-CD1 assign (resid 43 and name NE1) (resid 43 and name CD1) 1.46 0.10 0.10 !W43NE1-CD1 assign (resid 31 and name NZ) (resid 43 and name CD2) 5.28 1.38 1.38 !K31NZ-W43CD2 assign (resid 43 and name N) (resid 43 and name CD2) 5.02 3.05 3.05 !W43N-CD2 assign (resid 43 and name NE1) (resid 43 and name CD2) 2.26 0.10 0.10 !W43NE1-CD2 assign (resid 40 and name N) (resid 10 and name CE) 5.48 1.21 1.21 !D40N-K10CE assign (resid 10 and name N) (resid 10 and name CE) 4.66 0.43 0.43 !K10N-CE assign (resid 10 and name NZ) (resid 10 and name CE) 1.58 0.10 0.10 !K10NZ-CE assign (resid 9 and name N) (resid 13 and name CE) 3.65 0.38 0.38 !G9N-K13CE assign (resid 10 and name N) (resid 13 and name CE) 4.19 0.67 0.67 !K10N-K13CE assign (resid 13 and name NZ) (resid 13 and name CE) 1.57 0.10 0.10 !K13NZ-CE assign (resid 11 and name N) (resid 13 and name CE) 4.36 0.67 0.67 !T11N-K13CE assign (resid 27 and name N) (resid 28 and name CE) 6.61 5.61 5.86 !E27N-K28CE assign (resid 28 and name N) (resid 28 and name CE) 5.95 2.09 2.09 !K28N-CE assign (resid 28 and name NZ) (resid 28 and name CE) 1.87 0.10 0.10 !K28NZ-CE !violates calc4 !assign (resid 31 and name NZ) (resid 31 and name CE) 1.90 0.10 0.10 !K31NZ-CE assign (resid 31 and name NZ) (resid 31 and name CE) 1.90 0.90 1.10 !K31NZ-CE !violates calc1 !assign (resid 50 and name NZ) (resid 50 and name CE) 2.20 0.10 0.10 !K50NZ-CE assign (resid 50 and name NZ) (resid 50 and name CE) 2.20 1.10 1.10 !K50NZ-CE !intermolecular !assign (resid 28 and name N) (resid 1 and name CE) 3.34 0.10 0.10 !K28N-M1CE !intermolecular !assign (resid 31 and name N) (resid 1 and name CE) 4.32 0.10 0.10 !K31N-M1CE assign (resid 2 and name N) (resid 1 and name CE) 4.06 3.06 6.00 !Q2N-M1CE assign (resid 31 and name N) (resid 43 and name CZ2) 4.49 0.25 0.25 !K31N-W43CZ2 assign (resid 43 and name NE1) (resid 43 and name CZ2) 2.52 0.17 0.17 !W43NE1-CZ2 assign (resid 31 and name N) (resid 43 and name CZ3) 4.53 0.10 0.10 !K31N-W43CZ3 assign (resid 44 and name N) (resid 43 and name CZ3) 6.04 0.10 0.10 !T44N-W43CZ3 assign (resid 54 and name N) (resid 43 and name CZ3) 4.55 0.10 0.10 !V54N-W43CZ3 assign (resid 43 and name NE1) (resid 43 and name CZ3) 4.10 0.10 0.10 !W43NE1-CZ3 assign (resid 31 and name NZ) (resid 43 and name CZ3) 6.38 0.10 0.10 !K31NZ-W43CZ3 assign (resid 53 and name N) (resid 43 and name CZ3) 4.90 3.90 6.38 !T53N-W43CZ3 assign (resid 43 and name N) (resid 43 and name CZ3) 6.02 0.10 0.10 !W43N-CZ3 assign (resid 36 and name N) (resid 36 and name CG) 2.56 0.10 0.10 !D36N-CG !violates calc4 !assign (resid 40 and name N) (resid 40 and name CG) 4.51 0.32 0.32 !D40N-CG assign (resid 40 and name N) (resid 40 and name CG) 4.51 1.32 1.32 !D40N-CG assign (resid 41 and name N) (resid 40 and name CG) 4.23 0.15 0.15 !G41N-D40CG assign (resid 10 and name NZ) (resid 40 and name CG) 5.99 4.99 4.99 !K10NZ-D40CG assign (resid 39 and name N) (resid 40 and name CG) 6.60 0.16 0.16 !V39N-D40CG assign (resid 48 and name N) (resid 46 and name CG) 3.42 0.10 0.10 !A48N-D46CG assign (resid 46 and name N) (resid 46 and name CG) 3.53 0.19 0.19 !D46N-CG assign (resid 47 and name N) (resid 46 and name CG) 3.24 0.10 0.10 !D47N-D46CG assign (resid 49 and name N) (resid 46 and name CG) 3.67 0.10 0.10 !T49N-D46CG assign (resid 47 and name N) (resid 47 and name CG) 3.76 0.51 0.51 !D47N-CG !intermolecular !assign (resid 12 and name N) (resid 47 and name CG) 6.65 5.64 5.64 !L12N-D47CG assign (resid 15 and name N) (resid 15 and name CG) 2.49 1.49 6.12 !E15N-CG !violates calc1 !assign (resid 16 and name N) (resid 15 and name CG) 3.47 0.10 0.10 !T16N-E15CG assign (resid 16 and name N) (resid 15 and name CG) 3.47 1.10 1.10 !T16N-E15CG assign (resid 56 and name N) (resid 56 and name CG) 2.48 0.25 0.25 !E56N-CG assign (resid 41 and name N) (resid 56 and name CG) 5.41 1.40 1.40 !G41N-E56CG assign (resid 9 and name N) (resid 56 and name CG) 5.07 1.34 1.34 !G9N-E56CG assign (resid 10 and name N) (resid 56 and name CG) 3.86 0.16 0.16 !K10N-E56CG assign (resid 55 and name N) (resid 56 and name CG) 6.02 4.84 4.84 !T55N-E56CG assign (resid 34 and name N) (resid 30 and name CG) 5.86 1.46 1.46 !A34N-F30CG assign (resid 27 and name N) (resid 30 and name CG) 4.82 0.34 0.34 !E27N-F30CG assign (resid 30 and name N) (resid 30 and name CG) 2.99 0.10 0.10 !F30N-CG assign (resid 31 and name N) (resid 30 and name CG) 4.42 0.10 0.10 !K31N-F30CG assign (resid 5 and name N) (resid 30 and name CG) 5.68 0.62 0.62 !L5N-F30CG assign (resid 52 and name N) (resid 52 and name CG) 2.71 0.14 0.14 !F52N-CG assign (resid 46 and name N) (resid 52 and name CG) 5.25 1.11 1.11 !D46N-F52CG assign (resid 4 and name N) (resid 52 and name CG) 6.05 1.49 1.49 !K4N-F52CG assign (resid 45 and name N) (resid 52 and name CG) 5.72 1.15 1.15 !Y45N-F52CG !violates calc1 !assign (resid 53 and name N) (resid 6 and name CG1) 3.04 0.10 0.10 !T53N-I6CG1 !violates calc2 removed !assign (resid 53 and name N) (resid 6 and name CG1) 3.04 1.10 1.10 !T53N-I6CG1 assign (resid 6 and name N) (resid 6 and name CG2) 3.97 0.30 0.30 !I6N-CG2 assign (resid 7 and name N) (resid 6 and name CG2) 3.54 0.10 0.10 !L7N-I6CG2 assign (resid 56 and name N) (resid 10 and name CG) 6.40 0.12 0.12 !E56N-K10CG !violates calc4 !assign (resid 10 and name N) (resid 10 and name CG) 3.45 0.10 0.10 !K10N-CG assign (resid 10 and name N) (resid 10 and name CG) 3.45 1.10 1.10 !K10N-CG !violates calc1 !assign (resid 10 and name NZ) (resid 10 and name CG) 5.95 0.12 0.12 !K10NZ-CG !violates calc2 removed !assign (resid 10 and name NZ) (resid 10 and name CG) 5.95 1.12 1.12 !K10NZ-CG !violates calc4 !assign (resid 12 and name N) (resid 10 and name CG) 5.88 0.12 0.12 !L12N-K10CG assign (resid 12 and name N) (resid 10 and name CG) 5.88 1.12 1.12 !L12N-K10CG assign (resid 11 and name N) (resid 10 and name CG) 4.72 3.72 4.74 !T11N-K10CG assign (resid 14 and name N) (resid 13 and name CG) 4.60 0.10 0.10 !G14N-K13CG assign (resid 13 and name N) (resid 13 and name CG) 3.22 0.10 0.10 !K13N-CG assign (resid 9 and name N) (resid 13 and name CG) 4.92 2.73 2.73 !G9N-K13CG !violates calc4 !assign (resid 13 and name NZ) (resid 13 and name CG) 3.61 0.10 0.10 !K13NZ-CG assign (resid 13 and name NZ) (resid 13 and name CG) 3.61 1.10 1.10 !K13NZ-CG assign (resid 28 and name N) (resid 28 and name CG) 3.14 0.28 0.28 !K28N-CG assign (resid 28 and name NZ) (resid 28 and name CG) 4.19 0.28 0.28 !K28NZ-CG assign (resid 29 and name N) (resid 28 and name CG) 4.41 0.30 0.30 !V29N-K28CG assign (resid 31 and name N) (resid 31 and name CG) 2.92 1.92 7.39 !K31N-CG assign (resid 31 and name NZ) (resid 31 and name CG) 3.76 0.10 0.10 !K31NZ-CG assign (resid 43 and name NE1) (resid 31 and name CG) 4.40 0.10 0.10 !W43NE1-K31CG !violates calc1 !assign (resid 4 and name N) (resid 4 and name CG) 3.10 0.10 0.10 !K4N-CG assign (resid 4 and name N) (resid 4 and name CG) 3.10 1.10 1.10 !K4N-CG assign (resid 50 and name N) (resid 50 and name CG) 2.91 0.58 0.58 !K50N-CG assign (resid 49 and name N) (resid 50 and name CG) 4.88 0.90 0.90 !T49N-K50CG assign (resid 51 and name N) (resid 50 and name CG) 4.96 0.35 0.35 !T51N-K50CG !violates calc1 !assign (resid 5 and name N) (resid 5 and name CG) 3.05 0.10 0.10 !L5N-CG assign (resid 5 and name N) (resid 5 and name CG) 3.05 1.10 1.10 !L5N-CG assign (resid 1 and name N) (resid 1 and name CG) 3.74 0.20 0.20 !M1N-CG assign (resid 2 and name N) (resid 1 and name CG) 2.86 0.10 0.10 !Q2N-M1CG !violates calc4 !assign (resid 35 and name ND2) (resid 35 and name CG) 1.88 0.10 0.10 !N35ND2-CG assign (resid 35 and name ND2) (resid 35 and name CG) 1.88 0.88 1.10 !N35ND2-CG assign (resid 36 and name N) (resid 37 and name CG) 5.05 2.33 2.33 !D36N-N37CG !violates calc4 !assign (resid 37 and name N) (resid 37 and name CG) 2.40 0.21 0.21 !N37N-CG assign (resid 37 and name N) (resid 37 and name CG) 2.40 1.21 1.21 !N37N-CG assign (resid 37 and name ND2) (resid 37 and name CG) 1.51 0.10 0.10 !N37ND2-CG assign (resid 39 and name N) (resid 37 and name CG) 6.32 4.88 4.88 !V39N-N37CG assign (resid 8 and name ND2) (resid 8 and name CG) 1.43 0.10 0.10 !N8ND2-CG !intermolecular !assign (resid 48 and name N) (resid 11 and name CG2) 4.65 0.41 0.41 !A48N-T11CG2 !intermolecular !assign (resid 47 and name N) (resid 11 and name CG2) 5.30 4.30 6.41 !D47N-T11CG2 assign (resid 12 and name N) (resid 11 and name CG2) 4.94 0.21 0.21 !L12N-T11CG2 assign (resid 11 and name N) (resid 11 and name CG2) 3.29 0.28 0.28 !T11N-CG2 assign (resid 15 and name N) (resid 16 and name CG2) 6.35 0.96 0.96 !E15N-T16CG2 !violates calc4 !assign (resid 5 and name N) (resid 16 and name CG2) 5.18 0.26 0.26 !L5N-T16CG2 assign (resid 5 and name N) (resid 16 and name CG2) 5.18 1.26 1.26 !L5N-T16CG2 assign (resid 16 and name N) (resid 16 and name CG2) 3.53 0.23 0.23 !T16N-CG2 assign (resid 17 and name N) (resid 16 and name CG2) 3.90 0.10 0.10 !T17N-T16CG2 assign (resid 19 and name N) (resid 17 and name CG2) 5.45 0.10 0.10 !E19N-T17CG2 assign (resid 4 and name NZ) (resid 17 and name CG2) 6.12 0.10 0.10 !K4NZ-T17CG2 assign (resid 2 and name NE2) (resid 17 and name CG2) 4.96 0.10 0.10 !Q2NE2-T17CG2 assign (resid 4 and name N) (resid 17 and name CG2) 4.90 3.90 6.33 !K4N-T17CG2 assign (resid 5 and name N) (resid 17 and name CG2) 5.46 0.10 0.10 !L5N-T17CG2 !violates calc4 !assign (resid 17 and name N) (resid 17 and name CG2) 3.17 0.10 0.10 !T17N-CG2 assign (resid 17 and name N) (resid 17 and name CG2) 3.17 1.10 1.10 !T17N-CG2 assign (resid 19 and name N) (resid 18 and name CG2) 3.63 0.10 0.10 !E19N-T18CG2 assign (resid 5 and name N) (resid 18 and name CG2) 6.15 1.88 1.88 !L5N-T18CG2 assign (resid 18 and name N) (resid 18 and name CG2) 3.30 0.10 0.10 !T18N-CG2 assign (resid 3 and name N) (resid 18 and name CG2) 4.77 0.35 0.35 !Y3N-T18CG2 assign (resid 22 and name N) (resid 25 and name CG2) 4.41 3.41 5.78 !D22N-T25CG2 assign (resid 28 and name NZ) (resid 25 and name CG2) 6.07 0.10 0.10 !K28NZ-T25CG2 assign (resid 25 and name N) (resid 25 and name CG2) 3.51 0.10 0.10 !T25N-CG2 assign (resid 21 and name N) (resid 25 and name CG2) 4.38 0.10 0.10 !V21N-T25CG2 !intermolecular !assign (resid 15 and name N) (resid 44 and name CG2) 4.22 0.24 0.24 !E15N-T44CG2 !intermolecular !assign (resid 14 and name N) (resid 44 and name CG2) 5.23 0.98 0.98 !G14N-T44CG2 !intermolecular !assign (resid 16 and name N) (resid 44 and name CG2) 5.26 1.14 1.14 !T16N-T44CG2 assign (resid 44 and name N) (resid 44 and name CG2) 3.01 0.96 0.96 !T44N-CG2 assign (resid 53 and name N) (resid 44 and name CG2) 3.66 0.10 0.10 !T53N-T44CG2 assign (resid 43 and name N) (resid 44 and name CG2) 5.42 4.42 6.68 !W43N-T44CG2 assign (resid 48 and name N) (resid 49 and name CG2) 5.29 0.38 0.38 !A48N-T49CG2 assign (resid 50 and name N) (resid 49 and name CG2) 5.55 0.64 0.64 !K50N-T49CG2 assign (resid 49 and name N) (resid 49 and name CG2) 3.38 0.10 0.10 !T49N-CG2 assign (resid 51 and name N) (resid 49 and name CG2) 7.41 6.41 6.75 !T51N-T49CG2 assign (resid 52 and name N) (resid 51 and name CG2) 3.37 0.10 0.10 !F52N-T51CG2 assign (resid 4 and name N) (resid 51 and name CG2) 5.58 0.51 0.51 !K4N-T51CG2 assign (resid 4 and name NZ) (resid 51 and name CG2) 6.40 1.66 1.66 !K4NZ-T51CG2 assign (resid 51 and name N) (resid 51 and name CG2) 4.02 0.12 0.12 !T51N-CG2 !violates calc1 !assign (resid 6 and name N) (resid 53 and name CG2) 3.39 0.10 0.10 !I6N-T53CG2 assign (resid 6 and name N) (resid 53 and name CG2) 3.39 1.10 1.10 !I6N-T53CG2 assign (resid 53 and name N) (resid 53 and name CG2) 3.12 0.12 0.12 !T53N-CG2 !violates calc6 !assign (resid 56 and name N) (resid 55 and name CG2) 3.47 0.10 0.10 !E56N-T55CG2 assign (resid 56 and name N) (resid 55 and name CG2) 3.47 1.10 1.10 !E56N-T55CG2 assign (resid 8 and name ND2) (resid 55 and name CG2) 4.39 3.39 7.09 !N8ND2-T55CG2 assign (resid 55 and name N) (resid 55 and name CG2) 3.46 0.10 0.10 !T55N-CG2 assign (resid 43 and name N) (resid 55 and name CG2) 5.72 0.10 0.10 !W43N-T55CG2 assign (resid 30 and name N) (resid 29 and name CG1) 3.57 0.24 0.24 !F30N-V29CG1 assign (resid 29 and name N) (resid 29 and name CG2) 2.75 0.50 0.50 !V29N-CG2 !violates calc4 !assign (resid 40 and name N) (resid 39 and name CG1) 3.81 0.10 0.10 !D40N-V39CG1 assign (resid 40 and name N) (resid 39 and name CG1) 3.81 1.10 1.10 !D40N-V39CG1 assign (resid 9 and name N) (resid 39 and name CG1) 5.67 0.10 0.10 !G9N-V39CG1 assign (resid 39 and name N) (resid 39 and name CG1) 3.11 0.34 0.34 !V39N-CG1 assign (resid 55 and name N) (resid 54 and name CG1) 4.20 0.10 0.10 !T55N-V54CG1 assign (resid 54 and name N) (resid 54 and name CG1) 3.18 2.18 6.39 !V54N-CG1 !violates calc1 !assign (resid 43 and name N) (resid 54 and name CG1) 4.90 0.10 0.10 !W43N-V54CG1 !violates again calc4 removed !assign (resid 43 and name N) (resid 54 and name CG1) 4.90 1.10 1.10 !W43N-V54CG1 assign (resid 41 and name N) (resid 54 and name CG2) 2.93 0.10 0.10 !G41N-V54CG2 assign (resid 34 and name N) (resid 33 and name CG) 3.35 0.10 0.10 !A34N-Y33CG assign (resid 37 and name N) (resid 33 and name CG) 5.27 0.11 0.11 !N37N-Y33CG !violates calc6 !assign (resid 37 and name ND2) (resid 33 and name CG) 3.86 0.10 0.10 !N37ND2-Y33CG assign (resid 37 and name ND2) (resid 33 and name CG) 3.86 1.10 1.10 !N37ND2-Y33CG assign (resid 33 and name N) (resid 33 and name CG) 3.47 0.10 0.10 !Y33N-CG assign (resid 4 and name N) (resid 3 and name CG) 4.15 0.27 0.27 !K4N-Y3CG assign (resid 1 and name N) (resid 3 and name CG) 6.34 3.28 3.28 !M1N-Y3CG assign (resid 18 and name N) (resid 3 and name CG) 5.56 1.21 1.21 !T18N-Y3CG assign (resid 3 and name N) (resid 3 and name CG) 3.07 0.34 0.34 !Y3N-CG assign (resid 50 and name NZ) (resid 3 and name CG) 6.69 5.69 6.95 !K50NZ-Y3CG assign (resid 2 and name N) (resid 3 and name CG) 4.65 0.48 0.48 !Q2N-Y3CG assign (resid 51 and name N) (resid 3 and name CG) 6.08 2.37 2.37 !T51N-Y3CG assign (resid 46 and name N) (resid 45 and name CG) 3.27 0.10 0.10 !D46N-Y45CG assign (resid 47 and name N) (resid 45 and name CG) 4.19 0.10 0.10 !D47N-Y45CG assign (resid 52 and name N) (resid 45 and name CG) 4.93 0.52 0.52 !F52N-Y45CG assign (resid 51 and name N) (resid 45 and name CG) 5.08 0.55 0.55 !T51N-Y45CG assign (resid 45 and name N) (resid 45 and name CG) 3.67 0.29 0.29 !Y45N-CG
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