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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