NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
24641 |
2k3u   |
15778 | cing | 1-original | 3 | XPLOR/CNS | dihedral angle |
! Talos derived phi/psi restraints for the CHIPS-C5aR(P7-28S) complex.
!
! Only Talos derived restraints that show a relative small distribution in error limits
! are included in the dihedral restraint file.
! Restraints of residues Gly52 to Phe59 (involved in binding sTyr14) were removed from
! the calculation to avoid the large effect in magnetic shielding of the sulfated
! tyrosine sY14 on carbon chemical shifts of the loop residues 52-59.
! Same for the unusual bend at Met93, psi restraint of Met93 is commented out. Also Talos
! derived values for phi/psi of Tyr94 are not well-defined and are not included here.
!
! 1. L 34 Phi -99.00 +/- 48.00 (-147.00 to -51.00)
assign (resid 33 and name C) (resid 34 and name N)
(resid 34 and name CA) (resid 34 and name C) 1.0 -99.00 48.00 2
! 2. T 37 Phi -112.00 +/- 40.00 (-152.00 to -72.00)
assign (resid 36 and name C) (resid 37 and name N)
(resid 37 and name CA) (resid 37 and name C) 1.0 -112.00 40.00 2
! 3. L 38 Phi -65.00 +/- 22.00 (-87.00 to -43.00)
assign (resid 37 and name C) (resid 38 and name N)
(resid 38 and name CA) (resid 38 and name C) 1.0 -65.00 22.00 2
! 4. G 39 Phi -67.00 +/- 14.00 (-81.00 to -53.00)
assign (resid 38 and name C) (resid 39 and name N)
(resid 39 and name CA) (resid 39 and name C) 1.0 -67.00 14.00 2
! 5. K 40 Phi -68.00 +/- 18.00 (-86.00 to -50.00)
assign (resid 39 and name C) (resid 40 and name N)
(resid 40 and name CA) (resid 40 and name C) 1.0 -68.00 18.00 2
! 6. L 41 Phi -64.00 +/- 6.00 (-70.00 to -58.00)
assign (resid 40 and name C) (resid 41 and name N)
(resid 41 and name CA) (resid 41 and name C) 1.0 -64.00 6.00 2
! 7. D 42 Phi -61.00 +/- 12.00 (-73.00 to -49.00)
assign (resid 41 and name C) (resid 42 and name N)
(resid 42 and name CA) (resid 42 and name C) 1.0 -61.00 12.00 2
! 8. E 43 Phi -64.00 +/- 18.00 (-82.00 to -46.00)
assign (resid 42 and name C) (resid 43 and name N)
(resid 43 and name CA) (resid 43 and name C) 1.0 -64.00 18.00 2
! 9. R 44 Phi -67.00 +/- 14.00 (-81.00 to -53.00)
assign (resid 43 and name C) (resid 44 and name N)
(resid 44 and name CA) (resid 44 and name C) 1.0 -67.00 14.00 2
! 10. L 45 Phi -60.00 +/- 10.00 (-70.00 to -50.00)
assign (resid 44 and name C) (resid 45 and name N)
(resid 45 and name CA) (resid 45 and name C) 1.0 -60.00 10.00 2
! 11. R 46 Phi -63.00 +/- 8.00 (-71.00 to -55.00)
assign (resid 45 and name C) (resid 46 and name N)
(resid 46 and name CA) (resid 46 and name C) 1.0 -63.00 8.00 2
! 12. N 47 Phi -63.00 +/- 8.00 (-71.00 to -55.00)
assign (resid 46 and name C) (resid 47 and name N)
(resid 47 and name CA) (resid 47 and name C) 1.0 -63.00 8.00 2
! 13. Y 48 Phi -65.00 +/- 12.00 (-77.00 to -53.00)
assign (resid 47 and name C) (resid 48 and name N)
(resid 48 and name CA) (resid 48 and name C) 1.0 -65.00 12.00 2
! 14. L 49 Phi -62.00 +/- 8.00 (-70.00 to -54.00)
assign (resid 48 and name C) (resid 49 and name N)
(resid 49 and name CA) (resid 49 and name C) 1.0 -62.00 8.00 2
! 15. K 50 Phi -64.00 +/- 10.00 (-74.00 to -54.00)
assign (resid 49 and name C) (resid 50 and name N)
(resid 50 and name CA) (resid 50 and name C) 1.0 -64.00 10.00 2
! 16. K 51 Phi -77.00 +/- 26.00 (-103.00 to -51.00)
assign (resid 50 and name C) (resid 51 and name N)
(resid 51 and name CA) (resid 51 and name C) 1.0 -77.00 26.00 2
!
! Binding loop, too much chemical shifts deviations for Ca and Cb caused by sTyr14
!
! 17. G 52 Phi 79.00 +/- 30.00 (49.00 to 109.00)
!assign (resid 51 and name C) (resid 52 and name N)
! (resid 52 and name CA) (resid 52 and name C) 1.0 79.00 30.00 2
! 18. T 53 Phi -118.00 +/- 44.00 (-162.00 to -74.00)
!assign (resid 52 and name C) (resid 53 and name N)
! (resid 53 and name CA) (resid 53 and name C) 1.0 -118.00 44.00 2
! 19. S 56 Phi -56.00 +/- 8.00 (-64.00 to -48.00)
!assign (resid 55 and name C) (resid 56 and name N)
! (resid 56 and name CA) (resid 56 and name C) 1.0 -56.00 8.00 2
! 20. A 57 Phi -71.00 +/- 28.00 (-99.00 to -43.00)
!assign (resid 56 and name C) (resid 57 and name N)
! (resid 57 and name CA) (resid 57 and name C) 1.0 -71.00 28.00 2
! 21. Q 58 Phi -88.00 +/- 34.00 (-122.00 to -54.00)
!assign (resid 57 and name C) (resid 58 and name N)
! (resid 58 and name CA) (resid 58 and name C) 1.0 -88.00 34.00 2
! 22. F 59 Phi -81.00 +/- 46.00 (-127.00 to -35.00)
!assign (resid 58 and name C) (resid 59 and name N)
! (resid 59 and name CA) (resid 59 and name C) 1.0 -81.00 46.00 2
! 23. K 61 Phi -158.00 +/- 22.00 (-180.00 to -136.00)
assign (resid 60 and name C) (resid 61 and name N)
(resid 61 and name CA) (resid 61 and name C) 1.0 -158.00 22.00 2
! 24. M 62 Phi -135.00 +/- 24.00 (-159.00 to -111.00)
assign (resid 61 and name C) (resid 62 and name N)
(resid 62 and name CA) (resid 62 and name C) 1.0 -135.00 24.00 2
! 25. V 63 Phi -120.00 +/- 18.00 (-138.00 to -102.00)
assign (resid 62 and name C) (resid 63 and name N)
(resid 63 and name CA) (resid 63 and name C) 1.0 -120.00 18.00 2
! 26. I 64 Phi -129.00 +/- 36.00 (-165.00 to -93.00)
assign (resid 63 and name C) (resid 64 and name N)
(resid 64 and name CA) (resid 64 and name C) 1.0 -129.00 36.00 2
! 27. L 65 Phi -107.00 +/- 30.00 (-137.00 to -77.00)
assign (resid 64 and name C) (resid 65 and name N)
(resid 65 and name CA) (resid 65 and name C) 1.0 -107.00 30.00 2
! 28. T 66 Phi -124.00 +/- 42.00 (-166.00 to -82.00)
assign (resid 65 and name C) (resid 66 and name N)
(resid 66 and name CA) (resid 66 and name C) 1.0 -124.00 42.00 2
! 29. E 67 Phi -95.00 +/- 74.00 (-169.00 to -21.00)
assign (resid 66 and name C) (resid 67 and name N)
(resid 67 and name CA) (resid 67 and name C) 1.0 -95.00 74.00 2
! 30. Y 71 Phi -117.00 +/- 34.00 (-151.00 to -83.00)
assign (resid 70 and name C) (resid 71 and name N)
(resid 71 and name CA) (resid 71 and name C) 1.0 -117.00 34.00 2
! 31. Y 72 Phi -119.00 +/- 30.00 (-149.00 to -89.00)
assign (resid 71 and name C) (resid 72 and name N)
(resid 72 and name CA) (resid 72 and name C) 1.0 -119.00 30.00 2
! 32. T 73 Phi -99.00 +/- 36.00 (-135.00 to -63.00)
assign (resid 72 and name C) (resid 73 and name N)
(resid 73 and name CA) (resid 73 and name C) 1.0 -99.00 36.00 2
! 33. V 74 Phi -119.00 +/- 24.00 (-143.00 to -95.00)
assign (resid 73 and name C) (resid 74 and name N)
(resid 74 and name CA) (resid 74 and name C) 1.0 -119.00 24.00 2
! 34. Y 75 Phi -74.00 +/- 34.00 (-108.00 to -40.00)
assign (resid 74 and name C) (resid 75 and name N)
(resid 75 and name CA) (resid 75 and name C) 1.0 -74.00 34.00 2
! 35. L 76 Phi -89.00 +/- 32.00 (-121.00 to -57.00)
assign (resid 75 and name C) (resid 76 and name N)
(resid 76 and name CA) (resid 76 and name C) 1.0 -89.00 32.00 2
! 36. N 77 Phi -82.00 +/- 14.00 (-96.00 to -68.00)
assign (resid 76 and name C) (resid 77 and name N)
(resid 77 and name CA) (resid 77 and name C) 1.0 -82.00 14.00 2
! 37. T 78 Phi -105.00 +/- 44.00 (-149.00 to -61.00)
assign (resid 77 and name C) (resid 78 and name N)
(resid 78 and name CA) (resid 78 and name C) 1.0 -105.00 44.00 2
! 38. P 79 Phi -75.00 +/- 38.00 (-113.00 to -37.00)
assign (resid 78 and name C) (resid 79 and name N)
(resid 79 and name CA) (resid 79 and name C) 1.0 -75.00 38.00 2
! 39. L 80 Phi -86.00 +/- 54.00 (-140.00 to -32.00)
assign (resid 79 and name C) (resid 80 and name N)
(resid 80 and name CA) (resid 80 and name C) 1.0 -86.00 54.00 2
! 40. A 81 Phi -84.00 +/- 54.00 (-138.00 to -30.00)
assign (resid 80 and name C) (resid 81 and name N)
(resid 81 and name CA) (resid 81 and name C) 1.0 -84.00 54.00 2
! 41. E 82 Phi -62.00 +/- 16.00 (-78.00 to -46.00)
assign (resid 81 and name C) (resid 82 and name N)
(resid 82 and name CA) (resid 82 and name C) 1.0 -62.00 16.00 2
! 42. D 83 Phi -70.00 +/- 18.00 (-88.00 to -52.00)
assign (resid 82 and name C) (resid 83 and name N)
(resid 83 and name CA) (resid 83 and name C) 1.0 -70.00 18.00 2
! 43. R 84 Phi -89.00 +/- 32.00 (-121.00 to -57.00)
assign (resid 83 and name C) (resid 84 and name N)
(resid 84 and name CA) (resid 84 and name C) 1.0 -89.00 32.00 2
! 44. K 85 Phi -58.00 +/- 12.00 (-70.00 to -46.00)
assign (resid 84 and name C) (resid 85 and name N)
(resid 85 and name CA) (resid 85 and name C) 1.0 -58.00 12.00 2
! 45. N 86 Phi -104.00 +/- 24.00 (-128.00 to -80.00)
assign (resid 85 and name C) (resid 86 and name N)
(resid 86 and name CA) (resid 86 and name C) 1.0 -104.00 24.00 2
! 46. V 87 Phi -90.00 +/- 48.00 (-138.00 to -42.00)
assign (resid 86 and name C) (resid 87 and name N)
(resid 87 and name CA) (resid 87 and name C) 1.0 -90.00 48.00 2
! 47. E 88 Phi -81.00 +/- 26.00 (-107.00 to -55.00)
assign (resid 87 and name C) (resid 88 and name N)
(resid 88 and name CA) (resid 88 and name C) 1.0 -81.00 26.00 2
! 48. K 92 Phi -87.00 +/- 40.00 (-127.00 to -47.00)
assign (resid 91 and name C) (resid 92 and name N)
(resid 92 and name CA) (resid 92 and name C) 1.0 -87.00 40.00 2
! 49. M 93 Phi -71.00 +/- 18.00 (-89.00 to -53.00)
assign (resid 92 and name C) (resid 93 and name N)
(resid 93 and name CA) (resid 93 and name C) 1.0 -71.00 18.00 2
! 50. K 95 Phi -141.00 +/- 34.00 (-175.00 to -107.00)
assign (resid 94 and name C) (resid 95 and name N)
(resid 95 and name CA) (resid 95 and name C) 1.0 -141.00 34.00 2
! 51. T 96 Phi -119.00 +/- 22.00 (-141.00 to -97.00)
assign (resid 95 and name C) (resid 96 and name N)
(resid 96 and name CA) (resid 96 and name C) 1.0 -119.00 22.00 2
! 52. Y 97 Phi -119.00 +/- 28.00 (-147.00 to -91.00)
assign (resid 96 and name C) (resid 97 and name N)
(resid 97 and name CA) (resid 97 and name C) 1.0 -119.00 28.00 2
! 53. F 98 Phi -117.00 +/- 28.00 (-145.00 to -89.00)
assign (resid 97 and name C) (resid 98 and name N)
(resid 98 and name CA) (resid 98 and name C) 1.0 -117.00 28.00 2
! 54. F 99 Phi -120.00 +/- 26.00 (-146.00 to -94.00)
assign (resid 98 and name C) (resid 99 and name N)
(resid 99 and name CA) (resid 99 and name C) 1.0 -120.00 26.00 2
! 55. K 100 Phi -82.00 +/- 22.00 (-104.00 to -60.00)
assign (resid 99 and name C) (resid 100 and name N)
(resid 100 and name CA) (resid 100 and name C) 1.0 -82.00 22.00 2
! 56. E 103 Phi -107.00 +/- 68.00 (-175.00 to -39.00)
assign (resid 102 and name C) (resid 103 and name N)
(resid 103 and name CA) (resid 103 and name C) 1.0 -107.00 68.00 2
! 57. K 105 Phi -123.00 +/- 48.00 (-171.00 to -75.00)
assign (resid 104 and name C) (resid 105 and name N)
(resid 105 and name CA) (resid 105 and name C) 1.0 -123.00 48.00 2
! 58. Y 108 Phi -128.00 +/- 44.00 (-172.00 to -84.00)
assign (resid 107 and name C) (resid 108 and name N)
(resid 108 and name CA) (resid 108 and name C) 1.0 -128.00 44.00 2
! 59. V 109 Phi -129.00 +/- 36.00 (-165.00 to -93.00)
assign (resid 108 and name C) (resid 109 and name N)
(resid 109 and name CA) (resid 109 and name C) 1.0 -129.00 36.00 2
! 60. I 110 Phi -118.00 +/- 52.00 (-170.00 to -66.00)
assign (resid 109 and name C) (resid 110 and name N)
(resid 110 and name CA) (resid 110 and name C) 1.0 -118.00 52.00 2
! 61. N 111 Phi -92.00 +/- 30.00 (-122.00 to -62.00)
assign (resid 110 and name C) (resid 111 and name N)
(resid 111 and name CA) (resid 111 and name C) 1.0 -92.00 30.00 2
! 62. P 113 Phi -72.00 +/- 48.00 (-120.00 to -24.00)
assign (resid 112 and name C) (resid 113 and name N)
(resid 113 and name CA) (resid 113 and name C) 1.0 -72.00 48.00 2
! 63. T 116 Phi -117.00 +/- 76.00 (-193.00 to -41.00)
assign (resid 115 and name C) (resid 116 and name N)
(resid 116 and name CA) (resid 116 and name C) 1.0 -117.00 76.00 2
! 64. L 34 Psi 110.00 +/- 66.00 (44.00 to 176.00)
assign (resid 34 and name N) (resid 34 and name CA)
(resid 34 and name C) (resid 35 and name N) 1.0 110.00 66.00 2
! 65. T 37 Psi 160.00 +/- 20.00 (140.00 to 180.00)
assign (resid 37 and name N) (resid 37 and name CA)
(resid 37 and name C) (resid 38 and name N) 1.0 160.00 20.00 2
! 66. L 38 Psi -34.00 +/- 24.00 (-58.00 to -10.00)
assign (resid 38 and name N) (resid 38 and name CA)
(resid 38 and name C) (resid 39 and name N) 1.0 -34.00 24.00 2
! 67. G 39 Psi -37.00 +/- 12.00 (-49.00 to -25.00)
assign (resid 39 and name N) (resid 39 and name CA)
(resid 39 and name C) (resid 40 and name N) 1.0 -37.00 12.00 2
! 68. K 40 Psi -38.00 +/- 22.00 (-60.00 to -16.00)
assign (resid 40 and name N) (resid 40 and name CA)
(resid 40 and name C) (resid 41 and name N) 1.0 -38.00 22.00 2
! 69. L 41 Psi -43.00 +/- 10.00 (-53.00 to -33.00)
assign (resid 41 and name N) (resid 41 and name CA)
(resid 41 and name C) (resid 42 and name N) 1.0 -43.00 10.00 2
! 70. D 42 Psi -45.00 +/- 14.00 (-59.00 to -31.00)
assign (resid 42 and name N) (resid 42 and name CA)
(resid 42 and name C) (resid 43 and name N) 1.0 -45.00 14.00 2
! 71. E 43 Psi -42.00 +/- 10.00 (-52.00 to -32.00)
assign (resid 43 and name N) (resid 43 and name CA)
(resid 43 and name C) (resid 44 and name N) 1.0 -42.00 10.00 2
! 72. R 44 Psi -44.00 +/- 12.00 (-56.00 to -32.00)
assign (resid 44 and name N) (resid 44 and name CA)
(resid 44 and name C) (resid 45 and name N) 1.0 -44.00 12.00 2
! 73. L 45 Psi -42.00 +/- 14.00 (-56.00 to -28.00)
assign (resid 45 and name N) (resid 45 and name CA)
(resid 45 and name C) (resid 46 and name N) 1.0 -42.00 14.00 2
! 74. R 46 Psi -42.00 +/- 8.00 (-50.00 to -34.00)
assign (resid 46 and name N) (resid 46 and name CA)
(resid 46 and name C) (resid 47 and name N) 1.0 -42.00 8.00 2
! 75. N 47 Psi -44.00 +/- 8.00 (-52.00 to -36.00)
assign (resid 47 and name N) (resid 47 and name CA)
(resid 47 and name C) (resid 48 and name N) 1.0 -44.00 8.00 2
! 76. Y 48 Psi -42.00 +/- 8.00 (-50.00 to -34.00)
assign (resid 48 and name N) (resid 48 and name CA)
(resid 48 and name C) (resid 49 and name N) 1.0 -42.00 8.00 2
! 77. L 49 Psi -41.00 +/- 10.00 (-51.00 to -31.00)
assign (resid 49 and name N) (resid 49 and name CA)
(resid 49 and name C) (resid 50 and name N) 1.0 -41.00 10.00 2
! 78. K 50 Psi -37.00 +/- 22.00 (-59.00 to -15.00)
assign (resid 50 and name N) (resid 50 and name CA)
(resid 50 and name C) (resid 51 and name N) 1.0 -37.00 22.00 2
! 79. K 51 Psi -29.00 +/- 24.00 (-53.00 to -5.00)
assign (resid 51 and name N) (resid 51 and name CA)
(resid 51 and name C) (resid 52 and name N) 1.0 -29.00 24.00 2
!
! Binding loop, too much chemical shifts deviations for Ca and Cb caused by sTyr14
!
! 80. G 52 Psi 12.00 +/- 32.00 (-20.00 to 44.00)
!assign (resid 52 and name N) (resid 52 and name CA)
! (resid 52 and name C) (resid 53 and name N) 1.0 12.00 32.00 2
! 81. T 53 Psi 153.00 +/- 28.00 (125.00 to 181.00)
!assign (resid 53 and name N) (resid 53 and name CA)
! (resid 53 and name C) (resid 54 and name N) 1.0 153.00 28.00 2
! 82. S 56 Psi -35.00 +/- 16.00 (-51.00 to -19.00)
!assign (resid 56 and name N) (resid 56 and name CA)
! (resid 56 and name C) (resid 57 and name N) 1.0 -35.00 16.00 2
! 83. A 57 Psi -21.00 +/- 36.00 (-57.00 to 15.00)
!assign (resid 57 and name N) (resid 57 and name CA)
! (resid 57 and name C) (resid 58 and name N) 1.0 -21.00 36.00 2
! 84. Q 58 Psi -10.00 +/- 24.00 (-34.00 to 14.00)
!assign (resid 58 and name N) (resid 58 and name CA)
! (resid 58 and name C) (resid 59 and name N) 1.0 -10.00 24.00 2
! 85. F 59 Psi 128.00 +/- 18.00 (110.00 to 146.00)
!assign (resid 59 and name N) (resid 59 and name CA)
! (resid 59 and name C) (resid 60 and name N) 1.0 128.00 18.00 2
! 86. K 61 Psi 155.00 +/- 20.00 (135.00 to 175.00)
assign (resid 61 and name N) (resid 61 and name CA)
(resid 61 and name C) (resid 62 and name N) 1.0 155.00 20.00 2
! 87. M 62 Psi 139.00 +/- 22.00 (117.00 to 161.00)
assign (resid 62 and name N) (resid 62 and name CA)
(resid 62 and name C) (resid 63 and name N) 1.0 139.00 22.00 2
! 88. V 63 Psi 131.00 +/- 14.00 (117.00 to 145.00)
assign (resid 63 and name N) (resid 63 and name CA)
(resid 63 and name C) (resid 64 and name N) 1.0 131.00 14.00 2
! 89. I 64 Psi 135.00 +/- 36.00 (99.00 to 171.00)
assign (resid 64 and name N) (resid 64 and name CA)
(resid 64 and name C) (resid 65 and name N) 1.0 135.00 36.00 2
! 90. L 65 Psi 134.00 +/- 18.00 (116.00 to 152.00)
assign (resid 65 and name N) (resid 65 and name CA)
(resid 65 and name C) (resid 66 and name N) 1.0 134.00 18.00 2
! 91. T 66 Psi 162.00 +/- 32.00 (130.00 to 194.00)
assign (resid 66 and name N) (resid 66 and name CA)
(resid 66 and name C) (resid 67 and name N) 1.0 162.00 32.00 2
! 92. E 67 Psi 159.00 +/- 28.00 (131.00 to 187.00)
assign (resid 67 and name N) (resid 67 and name CA)
(resid 67 and name C) (resid 68 and name N) 1.0 159.00 28.00 2
! 93. Y 71 Psi 129.00 +/- 18.00 (111.00 to 147.00)
assign (resid 71 and name N) (resid 71 and name CA)
(resid 71 and name C) (resid 72 and name N) 1.0 129.00 18.00 2
! 94. Y 72 Psi 128.00 +/- 16.00 (112.00 to 144.00)
assign (resid 72 and name N) (resid 72 and name CA)
(resid 72 and name C) (resid 73 and name N) 1.0 128.00 16.00 2
! 95. T 73 Psi 127.00 +/- 16.00 (111.00 to 143.00)
assign (resid 73 and name N) (resid 73 and name CA)
(resid 73 and name C) (resid 74 and name N) 1.0 127.00 16.00 2
! 96. V 74 Psi 131.00 +/- 26.00 (105.00 to 157.00)
assign (resid 74 and name N) (resid 74 and name CA)
(resid 74 and name C) (resid 75 and name N) 1.0 131.00 26.00 2
! 97. Y 75 Psi 135.00 +/- 22.00 (113.00 to 157.00)
assign (resid 75 and name N) (resid 75 and name CA)
(resid 75 and name C) (resid 76 and name N) 1.0 135.00 22.00 2
! 98. L 76 Psi -11.00 +/- 42.00 (-53.00 to 31.00)
assign (resid 76 and name N) (resid 76 and name CA)
(resid 76 and name C) (resid 77 and name N) 1.0 -11.00 42.00 2
! 99. N 77 Psi -6.00 +/- 34.00 (-40.00 to 28.00)
assign (resid 77 and name N) (resid 77 and name CA)
(resid 77 and name C) (resid 78 and name N) 1.0 -6.00 34.00 2
! 100. T 78 Psi 136.00 +/- 56.00 (80.00 to 192.00)
assign (resid 78 and name N) (resid 78 and name CA)
(resid 78 and name C) (resid 79 and name N) 1.0 136.00 56.00 2
! 101. P 79 Psi 137.00 +/- 16.00 (121.00 to 153.00)
assign (resid 79 and name N) (resid 79 and name CA)
(resid 79 and name C) (resid 80 and name N) 1.0 137.00 16.00 2
! 102. L 80 Psi 134.00 +/- 30.00 (104.00 to 164.00)
assign (resid 80 and name N) (resid 80 and name CA)
(resid 80 and name C) (resid 81 and name N) 1.0 134.00 30.00 2
! 103. A 81 Psi 140.00 +/- 44.00 (96.00 to 184.00)
assign (resid 81 and name N) (resid 81 and name CA)
(resid 81 and name C) (resid 82 and name N) 1.0 140.00 44.00 2
! 104. E 82 Psi -29.00 +/- 24.00 (-53.00 to -5.00)
assign (resid 82 and name N) (resid 82 and name CA)
(resid 82 and name C) (resid 83 and name N) 1.0 -29.00 24.00 2
! 105. D 83 Psi -18.00 +/- 30.00 (-48.00 to 12.00)
assign (resid 83 and name N) (resid 83 and name CA)
(resid 83 and name C) (resid 84 and name N) 1.0 -18.00 30.00 2
! 106. R 84 Psi -13.00 +/- 42.00 (-55.00 to 29.00)
assign (resid 84 and name N) (resid 84 and name CA)
(resid 84 and name C) (resid 85 and name N) 1.0 -13.00 42.00 2
! 107. K 85 Psi -33.00 +/- 12.00 (-45.00 to -21.00)
assign (resid 85 and name N) (resid 85 and name CA)
(resid 85 and name C) (resid 86 and name N) 1.0 -33.00 12.00 2
! 108. N 86 Psi -1.00 +/- 28.00 (-29.00 to 27.00)
assign (resid 86 and name N) (resid 86 and name CA)
(resid 86 and name C) (resid 87 and name N) 1.0 -1.00 28.00 2
! 109. V 87 Psi 134.00 +/- 20.00 (114.00 to 154.00)
assign (resid 87 and name N) (resid 87 and name CA)
(resid 87 and name C) (resid 88 and name N) 1.0 134.00 20.00 2
! 110. E 88 Psi 122.00 +/- 30.00 (92.00 to 152.00)
assign (resid 88 and name N) (resid 88 and name CA)
(resid 88 and name C) (resid 89 and name N) 1.0 122.00 30.00 2
! 111. K 92 Psi 133.00 +/- 14.00 (119.00 to 147.00)
assign (resid 92 and name N) (resid 92 and name CA)
(resid 92 and name C) (resid 93 and name N) 1.0 133.00 14.00 2
!
! Unsual bend in betasheet in free protein and complex
!
! 112. M 93 Psi 133.00 +/- 20.00 (113.00 to 153.00)
!assign (resid 93 and name N) (resid 93 and name CA)
! (resid 93 and name C) (resid 94 and name N) 1.0 133.00 20.00 2
! 113. K 95 Psi 148.00 +/- 26.00 (122.00 to 174.00)
assign (resid 95 and name N) (resid 95 and name CA)
(resid 95 and name C) (resid 96 and name N) 1.0 148.00 26.00 2
! 114. T 96 Psi 131.00 +/- 20.00 (111.00 to 151.00)
assign (resid 96 and name N) (resid 96 and name CA)
(resid 96 and name C) (resid 97 and name N) 1.0 131.00 20.00 2
! 115. Y 97 Psi 143.00 +/- 28.00 (115.00 to 171.00)
assign (resid 97 and name N) (resid 97 and name CA)
(resid 97 and name C) (resid 98 and name N) 1.0 143.00 28.00 2
! 116. F 98 Psi 141.00 +/- 34.00 (107.00 to 175.00)
assign (resid 98 and name N) (resid 98 and name CA)
(resid 98 and name C) (resid 99 and name N) 1.0 141.00 34.00 2
! 117. F 99 Psi 130.00 +/- 32.00 (98.00 to 162.00)
assign (resid 99 and name N) (resid 99 and name CA)
(resid 99 and name C) (resid 100 and name N) 1.0 130.00 32.00 2
! 118. K 100 Psi 154.00 +/- 52.00 (102.00 to 206.00)
assign (resid 100 and name N) (resid 100 and name CA)
(resid 100 and name C) (resid 101 and name N) 1.0 154.00 52.00 2
! 119. E 103 Psi 158.00 +/- 20.00 (138.00 to 178.00)
assign (resid 103 and name N) (resid 103 and name CA)
(resid 103 and name C) (resid 104 and name N) 1.0 158.00 20.00 2
! 120. K 105 Psi 143.00 +/- 32.00 (111.00 to 175.00)
assign (resid 105 and name N) (resid 105 and name CA)
(resid 105 and name C) (resid 106 and name N) 1.0 143.00 32.00 2
! 121. Y 108 Psi 124.00 +/- 36.00 (88.00 to 160.00)
assign (resid 108 and name N) (resid 108 and name CA)
(resid 108 and name C) (resid 109 and name N) 1.0 124.00 36.00 2
! 122. V 109 Psi 144.00 +/- 22.00 (122.00 to 166.00)
assign (resid 109 and name N) (resid 109 and name CA)
(resid 109 and name C) (resid 110 and name N) 1.0 144.00 22.00 2
! 123. I 110 Psi 130.00 +/- 36.00 (94.00 to 166.00)
assign (resid 110 and name N) (resid 110 and name CA)
(resid 110 and name C) (resid 111 and name N) 1.0 130.00 36.00 2
! 124. N 111 Psi 136.00 +/- 42.00 (94.00 to 178.00)
assign (resid 111 and name N) (resid 111 and name CA)
(resid 111 and name C) (resid 112 and name N) 1.0 136.00 42.00 2
! 125. P 113 Psi 144.00 +/- 38.00 (106.00 to 182.00)
assign (resid 113 and name N) (resid 113 and name CA)
(resid 113 and name C) (resid 114 and name N) 1.0 144.00 38.00 2
! 126. T 116 Psi 159.00 +/- 46.00 (113.00 to 205.00)
assign (resid 116 and name N) (resid 116 and name CA)
(resid 116 and name C) (resid 117 and name N) 1.0 159.00 46.00 2
! Stereochemistry dihedral restraint file CHIPS-C5aR(P7-28S).
!
! Special restraints to keep Pro9 and Pro25 of the C5aR P7-28S peptide in the
! CHIPS-C5aR(P7-28S) complex into a trans-proline configuration during docking.
!
assign (resid 8 and name O) (resid 8 and name C)
(resid 9 and name N) (resid 9 and name CD) 1.0 180.00 18.00 2
assign (resid 8 and name CA) (resid 8 and name C)
(resid 9 and name N) (resid 9 and name CD) 1.0 0.00 18.00 2
assign (resid 24 and name O) (resid 24 and name C)
(resid 25 and name N) (resid 25 and name CD) 1.0 180.00 18.00 2
assign (resid 24 and name CA) (resid 24 and name C)
(resid 25 and name N) (resid 25 and name CD) 1.0 0.00 18.00 2
!
! Special restraints to keep the NH1 and NH2 groups of Arg44, Arg46 and Arg84 in the
! CHIPS-C5aR(P7-28S) complex stereochemically defined during floating assignments
! and initial docking of the peptide substrate to the CHIPS protein.
!
assign (resid 44 and name CD) (resid 44 and name NE)
(resid 44 and name CZ) (resid 44 and name NH2) 1.0 180.00 10.00 2
assign (resid 46 and name CD) (resid 46 and name NE)
(resid 46 and name CZ) (resid 46 and name NH2) 1.0 180.00 10.00 2
assign (resid 84 and name CD) (resid 84 and name NE)
(resid 84 and name CZ) (resid 84 and name NH2) 1.0 180.00 10.00 2
assign (resid 44 and name CD) (resid 44 and name NE)
(resid 44 and name CZ) (resid 44 and name NH1) 1.0 0.00 10.00 2
assign (resid 46 and name CD) (resid 46 and name NE)
(resid 46 and name CZ) (resid 46 and name NH1) 1.0 0.00 10.00 2
assign (resid 84 and name CD) (resid 84 and name NE)
(resid 84 and name CZ) (resid 84 and name NH1) 1.0 0.00 10.00 2
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