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thesketh

AdAA PSF file

Nov 5th, 2018
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  1. PSF CMAP
  2.  
  3. 7 !NTITLE
  4. REMARKS original generated structure x-plor psf file
  5. REMARKS 2 patches were applied to the molecule.
  6. REMARKS topology /users/travis/.charmm/top_all36_prot.rtf
  7. REMARKS topology /users/travis/.charmm/toppar_all36_prot_c36_d_aminoacids.str
  8. REMARKS segment A { first NTER; last CTER; auto angles dihedrals }
  9. REMARKS defaultpatch NTER A:1
  10. REMARKS defaultpatch CTER A:3
  11.  
  12. 33 !NATOM
  13. 1 A 1 ALA N NH3 -0.300000 14.0070 0
  14. 2 A 1 ALA HT1 HC 0.330000 1.0080 0
  15. 3 A 1 ALA HT2 HC 0.330000 1.0080 0
  16. 4 A 1 ALA HT3 HC 0.330000 1.0080 0
  17. 5 A 1 ALA CA CT1 0.210000 12.0110 0
  18. 6 A 1 ALA HA HB1 0.100000 1.0080 0
  19. 7 A 1 ALA CB CT3 -0.270000 12.0110 0
  20. 8 A 1 ALA HB1 HA3 0.090000 1.0080 0
  21. 9 A 1 ALA HB2 HA3 0.090000 1.0080 0
  22. 10 A 1 ALA HB3 HA3 0.090000 1.0080 0
  23. 11 A 1 ALA C C 0.510000 12.0110 0
  24. 12 A 1 ALA O O -0.510000 15.9990 0
  25. 13 A 2 DALA N NH1 -0.470000 14.0070 0
  26. 14 A 2 DALA HN H 0.310000 1.0080 0
  27. 15 A 2 DALA CA CTD1 0.070000 12.0110 0
  28. 16 A 2 DALA HA HB1 0.090000 1.0080 0
  29. 17 A 2 DALA CB CT3 -0.270000 12.0110 0
  30. 18 A 2 DALA HB1 HA3 0.090000 1.0080 0
  31. 19 A 2 DALA HB2 HA3 0.090000 1.0080 0
  32. 20 A 2 DALA HB3 HA3 0.090000 1.0080 0
  33. 21 A 2 DALA C C 0.510000 12.0110 0
  34. 22 A 2 DALA O O -0.510000 15.9990 0
  35. 23 A 3 ALA C CC 0.340000 12.0110 0
  36. 24 A 3 ALA OT1 OC -0.670000 15.9990 0
  37. 25 A 3 ALA OT2 OC -0.670000 15.9990 0
  38. 26 A 3 ALA N NH1 -0.470000 14.0070 0
  39. 27 A 3 ALA HN H 0.310000 1.0080 0
  40. 28 A 3 ALA CA CT1 0.070000 12.0110 0
  41. 29 A 3 ALA HA HB1 0.090000 1.0080 0
  42. 30 A 3 ALA CB CT3 -0.270000 12.0110 0
  43. 31 A 3 ALA HB1 HA3 0.090000 1.0080 0
  44. 32 A 3 ALA HB2 HA3 0.090000 1.0080 0
  45. 33 A 3 ALA HB3 HA3 0.090000 1.0080 0
  46.  
  47. 32 !NBOND: bonds
  48. 1 5 2 1 3 1 4 1
  49. 5 6 7 5 7 8 7 9
  50. 7 10 11 5 11 13 12 11
  51. 13 14 13 15 15 16 17 15
  52. 17 18 17 19 17 20 21 15
  53. 21 26 22 21 23 25 23 24
  54. 23 28 26 27 26 28 28 29
  55. 30 28 30 31 30 32 30 33
  56.  
  57. 57 !NTHETA: angles
  58. 1 5 6 1 5 11 2 1 5
  59. 2 1 4 2 1 3 3 1 5
  60. 3 1 4 4 1 5 5 11 12
  61. 5 11 13 5 7 10 5 7 9
  62. 5 7 8 7 5 6 7 5 11
  63. 7 5 1 8 7 10 8 7 9
  64. 9 7 10 11 5 6 13 15 16
  65. 13 15 21 13 11 12 14 13 11
  66. 14 13 15 15 21 22 15 21 26
  67. 15 17 20 15 17 19 15 17 18
  68. 15 13 11 17 15 16 17 15 21
  69. 17 15 13 18 17 20 18 17 19
  70. 19 17 20 21 15 16 23 28 29
  71. 24 23 28 25 23 28 25 23 24
  72. 26 28 29 26 28 23 26 21 22
  73. 27 26 21 27 26 28 28 30 33
  74. 28 30 32 28 30 31 28 26 21
  75. 30 28 29 30 28 23 30 28 26
  76. 31 30 33 31 30 32 32 30 33
  77.  
  78. 74 !NPHI: dihedrals
  79. 1 5 7 8 1 5 7 9
  80. 1 5 7 10 1 5 11 13
  81. 1 5 11 12 2 1 5 7
  82. 2 1 5 11 2 1 5 6
  83. 3 1 5 7 3 1 5 11
  84. 3 1 5 6 4 1 5 7
  85. 4 1 5 11 4 1 5 6
  86. 5 11 13 14 5 11 13 15
  87. 6 5 7 8 6 5 7 9
  88. 6 5 7 10 6 5 11 13
  89. 6 5 11 12 7 5 11 13
  90. 7 5 11 12 8 7 5 11
  91. 9 7 5 11 10 7 5 11
  92. 11 13 15 17 11 13 15 21
  93. 11 13 15 16 12 11 13 14
  94. 12 11 13 15 13 15 17 18
  95. 13 15 17 19 13 15 17 20
  96. 13 15 21 26 13 15 21 22
  97. 14 13 15 17 14 13 15 21
  98. 14 13 15 16 15 21 26 27
  99. 15 21 26 28 16 15 17 18
  100. 16 15 17 19 16 15 17 20
  101. 16 15 21 26 16 15 21 22
  102. 17 15 21 26 17 15 21 22
  103. 18 17 15 21 19 17 15 21
  104. 20 17 15 21 21 26 28 30
  105. 21 26 28 23 21 26 28 29
  106. 22 21 26 27 22 21 26 28
  107. 23 28 30 31 23 28 30 32
  108. 23 28 30 33 23 28 26 27
  109. 24 23 28 30 24 23 28 26
  110. 24 23 28 29 25 23 28 30
  111. 25 23 28 26 25 23 28 29
  112. 26 28 30 31 26 28 30 32
  113. 26 28 30 33 27 26 28 30
  114. 27 26 28 29 29 28 30 31
  115. 29 28 30 32 29 28 30 33
  116.  
  117. 5 !NIMPHI: impropers
  118. 11 5 13 12 13 11 15 14
  119. 21 15 26 22 23 28 25 24
  120. 26 21 28 27
  121.  
  122. 0 !NDON: donors
  123.  
  124.  
  125. 0 !NACC: acceptors
  126.  
  127.  
  128. 0 !NNB
  129.  
  130. 0 0 0 0 0 0 0 0
  131. 0 0 0 0 0 0 0 0
  132. 0 0 0 0 0 0 0 0
  133. 0 0 0 0 0 0 0 0
  134. 0
  135.  
  136. 1 0 !NGRP
  137. 0 0 0
  138.  
  139. 1 !NCRTERM: cross-terms
  140. 11 13 15 21 13 15 21 26
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