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 |
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475070 |
2ktz   |
cing | 1-original | 4 | AMBER | distance | NOE | simple |
# # # 1 RG5 H1' 1 RG5 H8 4.500 # &rst iresid= 1, iat= 1, 1, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 1 RG5 H1' 2 RG H8 4.500 # &rst iresid= 1, iat= 1, 2, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 1 RG5 H2'1 1 RG5 H1' 3.000 # &rst iresid= 1, iat= 1, 1, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 1 RG5 H2'1 1 RG5 H8 4.500 # &rst iresid= 1, iat= 1, 1, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 1 RG5 H3' 1 RG5 H8 4.500 # &rst iresid= 1, iat= 1, 1, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 1 RG5 H3' 2 RG H8 3.000 # &rst iresid= 1, iat= 1, 2, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 1 RG5 H4' 1 RG5 H8 4.500 # &rst iresid= 1, iat= 1, 1, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H4'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H1' 10 RA H2 5.500 # &rst iresid= 1, iat= 10, 10, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H1' 10 RA H8 5.000 # &rst iresid= 1, iat= 10, 10, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H1' 11 RC H6 5.000 # &rst iresid= 1, iat= 10, 11, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H2'1 10 RA H1' 3.000 # &rst iresid= 1, iat= 10, 10, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H2'1 10 RA H8 5.500 # &rst iresid= 1, iat= 10, 10, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H3' 10 RA H1' 4.500 # &rst iresid= 1, iat= 10, 10, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H3' 10 RA H8 3.300 # &rst iresid= 1, iat= 10, 10, r1= 1.30, r2= 1.80, r3= 3.300, r4= 3.8, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H6 10 RA H8 4.800 # &rst iresid= 1, iat= 9, 10, r1= 1.30, r2= 1.80, r3= 4.800, r4= 5.3, atnam="H6", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H5 10 RA H8 5.500 # &rst iresid= 1, iat= 9, 10, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 10 RA H8 11 RC H6 5.000 # &rst iresid= 1, iat= 10, 11, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H8", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H1' 10 RA H2 4.500 # &rst iresid= 1, iat= 11, 10, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H1' 11 RC H5 5.500 # &rst iresid= 1, iat= 11, 11, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H1' 11 RC H6 5.000 # &rst iresid= 1, iat= 11, 11, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H1' 12 RU H5 5.500 # &rst iresid= 1, iat= 11, 12, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H1' 12 RU H6 5.000 # &rst iresid= 1, iat= 11, 12, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H2'1 11 RC H1' 3.000 # &rst iresid= 1, iat= 11, 11, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H2'1 11 RC H6 5.500 # &rst iresid= 1, iat= 11, 11, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H2'1 12 RU H6 3.000 # &rst iresid= 1, iat= 11, 12, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H3' 11 RC H6 5.500 # &rst iresid= 1, iat= 11, 11, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H5 10 RA H1' 6.000 # &rst iresid= 1, iat= 11, 10, r1= 1.30, r2= 1.80, r3= 6.000, r4= 6.5, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H5 10 RA H8 5.500 # &rst iresid= 1, iat= 11, 10, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H5 11 RC H6 3.000 # &rst iresid= 1, iat= 11, 11, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 11 RC H6 12 RU H6 5.500 # &rst iresid= 1, iat= 11, 12, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H1' 12 RU H6 5.000 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H1' 13 RG H8 4.500 # &rst iresid= 1, iat= 12, 13, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H2'1 12 RU H1' 3.000 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H2'1 12 RU H5 5.500 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H2'1 12 RU H6 5.500 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H2'1 13 RG H8 3.000 # &rst iresid= 1, iat= 12, 13, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H3' 12 RU H1' 4.500 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H5 11 RC H6 5.500 # &rst iresid= 1, iat= 12, 11, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H5 12 RU H1' 5.500 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 12 RU H5 12 RU H6 3.000 # &rst iresid= 1, iat= 12, 12, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H1' 13 RG H8 4.500 # &rst iresid= 1, iat= 13, 13, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H1' 14 RU H6 5.000 # &rst iresid= 1, iat= 13, 14, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H2'1 13 RG H1' 3.000 # &rst iresid= 1, iat= 13, 13, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H2'1 14 RU H5 4.500 # &rst iresid= 1, iat= 13, 14, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H2'1 14 RU H6 3.000 # &rst iresid= 1, iat= 13, 14, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H8 12 RU H6 5.500 # &rst iresid= 1, iat= 13, 12, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 13 RG H8 14 RU H6 5.500 # &rst iresid= 1, iat= 13, 14, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H1' 14 RU H6 5.000 # &rst iresid= 1, iat= 14, 14, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H1' 15 RC H6 4.500 # &rst iresid= 1, iat= 14, 15, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H2'1 14 RU H1' 3.000 # &rst iresid= 1, iat= 14, 14, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H3' 14 RU H6 3.000 # &rst iresid= 1, iat= 14, 14, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H5 13 RG H1' 5.500 # &rst iresid= 1, iat= 14, 13, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H5 13 RG H2'1 4.500 # &rst iresid= 1, iat= 14, 13, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H5", "H2'1", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H5 13 RG H8 5.500 # &rst iresid= 1, iat= 14, 13, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H5 14 RU H6 3.000 # &rst iresid= 1, iat= 14, 14, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 14 RU H6 15 RC H6 4.500 # &rst iresid= 1, iat= 14, 15, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 15 RC H1' 16 RU H6 4.500 # &rst iresid= 1, iat= 15, 16, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 15 RC H2'1 15 RC H1' 3.000 # &rst iresid= 1, iat= 15, 15, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 15 RC H2'1 16 RU H6 3.000 # &rst iresid= 1, iat= 15, 16, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 15 RC H3' 15 RC H6 3.000 # &rst iresid= 1, iat= 15, 15, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 15 RC H5 15 RC H6 3.000 # &rst iresid= 1, iat= 15, 15, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H1' 17 RU H6 5.000 # &rst iresid= 1, iat= 16, 17, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H2'1 16 RU H1' 3.000 # &rst iresid= 1, iat= 16, 16, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H2'1 16 RU H6 4.500 # &rst iresid= 1, iat= 16, 16, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H2'1 17 RU H5 4.500 # &rst iresid= 1, iat= 16, 17, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H2'1 17 RU H6 3.000 # &rst iresid= 1, iat= 16, 17, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H5 15 RC H5 4.500 # &rst iresid= 1, iat= 16, 15, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H5", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 16 RU H5 16 RU H6 3.000 # &rst iresid= 1, iat= 16, 16, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H1' 17 RU H6 4.500 # &rst iresid= 1, iat= 17, 17, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H1' 18 RC H5 5.500 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H1' 18 RC H6 5.000 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H2'1 17 RU H1' 3.000 # &rst iresid= 1, iat= 17, 17, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H2'1 17 RU H6 4.000 # &rst iresid= 1, iat= 17, 17, r1= 1.30, r2= 1.80, r3= 4.000, r4= 4.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H2'1 18 RC H5 4.500 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H2'1 18 RC H6 3.000 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H3' 18 RC H6 3.000 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H5 16 RU H1' 5.500 # &rst iresid= 1, iat= 17, 16, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H5 16 RU H5 4.500 # &rst iresid= 1, iat= 17, 16, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H5", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H5 16 RU H6 4.500 # &rst iresid= 1, iat= 17, 16, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H5 17 RU H6 3.000 # &rst iresid= 1, iat= 17, 17, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H5 18 RC H5 5.500 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H6 16 RU H6 5.500 # &rst iresid= 1, iat= 17, 16, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 17 RU H6 18 RC H6 5.500 # &rst iresid= 1, iat= 17, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H1' 18 RC H5 5.500 # &rst iresid= 1, iat= 18, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H1' 18 RC H6 5.000 # &rst iresid= 1, iat= 18, 18, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H1' 19 RC H6 4.500 # &rst iresid= 1, iat= 18, 19, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H2'1 19 RC H6 3.000 # &rst iresid= 1, iat= 18, 19, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H5 17 RU H6 5.500 # &rst iresid= 1, iat= 18, 17, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H5 18 RC H6 3.000 # &rst iresid= 1, iat= 18, 18, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 18 RC H5 19 RC H6 5.500 # &rst iresid= 1, iat= 18, 19, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H1' 19 RC H5 5.500 # &rst iresid= 1, iat= 19, 19, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H1' 19 RC H6 5.000 # &rst iresid= 1, iat= 19, 19, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H1' 20 RU H5 5.500 # &rst iresid= 1, iat= 19, 20, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H1' 20 RU H6 4.500 # &rst iresid= 1, iat= 19, 20, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H2'1 19 RC H1' 3.000 # &rst iresid= 1, iat= 19, 19, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H2'1 19 RC H6 5.500 # &rst iresid= 1, iat= 19, 19, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H2'1 20 RU H6 3.000 # &rst iresid= 1, iat= 19, 20, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H3' 19 RC H6 3.000 # &rst iresid= 1, iat= 19, 19, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H5 18 RC H1' 5.500 # &rst iresid= 1, iat= 19, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H5 18 RC H5 5.500 # &rst iresid= 1, iat= 19, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H5 18 RC H6 5.500 # &rst iresid= 1, iat= 19, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H5 19 RC H6 3.000 # &rst iresid= 1, iat= 19, 19, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H5 20 RU H6 5.500 # &rst iresid= 1, iat= 19, 20, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H6 18 RC H6 5.500 # &rst iresid= 1, iat= 19, 18, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 19 RC H6 20 RU H6 5.500 # &rst iresid= 1, iat= 19, 20, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H1' 2 RG H8 4.000 # &rst iresid= 1, iat= 2, 2, r1= 1.30, r2= 1.80, r3= 4.000, r4= 4.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H1' 3 RA H8 4.500 # &rst iresid= 1, iat= 2, 3, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H2'1 2 RG H1' 3.000 # &rst iresid= 1, iat= 2, 2, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H2'1 2 RG H1' 4.500 # &rst iresid= 1, iat= 2, 2, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H2'1 3 RA H8 3.000 # &rst iresid= 1, iat= 2, 3, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H3' 2 RG H1' 5.500 # &rst iresid= 1, iat= 2, 2, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H3' 2 RG H8 3.000 # &rst iresid= 1, iat= 2, 2, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H8 1 RG5 H8 5.500 # &rst iresid= 1, iat= 2, 1, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 2 RG H8 3 RA H8 5.500 # &rst iresid= 1, iat= 2, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H1' 20 RU H5 5.500 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H1' 20 RU H6 4.500 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H1' 21 RU H5 5.500 # &rst iresid= 1, iat= 20, 21, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H1' 21 RU H6 5.000 # &rst iresid= 1, iat= 20, 21, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H1' 22 RC H5 5.500 # &rst iresid= 1, iat= 20, 22, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H2'1 20 RU H1' 3.000 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H2'1 20 RU H5 5.500 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H2'1 20 RU H6 5.500 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H2'1 21 RU H6 5.500 # &rst iresid= 1, iat= 20, 21, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H2'1 22 RC H5 3.000 # &rst iresid= 1, iat= 20, 22, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H3' 20 RU H1' 4.500 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H3' 20 RU H6 4.500 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 20 RU H5 20 RU H6 3.000 # &rst iresid= 1, iat= 20, 20, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H1' 21 RU H6 5.000 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H2'1 21 RU H1' 3.000 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H2'1 21 RU H6 3.000 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H2'1 22 RC H5 4.500 # &rst iresid= 1, iat= 21, 22, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H3' 21 RU H1' 4.500 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H3' 21 RU H6 4.000 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 4.000, r4= 4.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H3' 22 RC H5 4.000 # &rst iresid= 1, iat= 21, 22, r1= 1.30, r2= 1.80, r3= 4.000, r4= 4.5, atnam="H3'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H3' 22 RC H6 3.000 # &rst iresid= 1, iat= 21, 22, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H5 21 RU H1' 5.500 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 21 RU H5 21 RU H6 3.000 # &rst iresid= 1, iat= 21, 21, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H1' 22 RC H5 5.500 # &rst iresid= 1, iat= 22, 22, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H1' 22 RC H6 5.000 # &rst iresid= 1, iat= 22, 22, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H2'1 22 RC H1' 3.000 # &rst iresid= 1, iat= 22, 22, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H2'1 22 RC H5 5.500 # &rst iresid= 1, iat= 22, 22, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H2'1 22 RC H6 3.000 # &rst iresid= 1, iat= 22, 22, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H5 21 RU H6 5.500 # &rst iresid= 1, iat= 22, 21, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H5 22 RC H6 3.000 # &rst iresid= 1, iat= 22, 22, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 22 RC H6 21 RU H6 5.500 # &rst iresid= 1, iat= 22, 21, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H1' 23 RG H8 3.000 # &rst iresid= 1, iat= 23, 23, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H1' 24 RG H8 5.000 # &rst iresid= 1, iat= 23, 24, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H2'1 23 RG H1' 3.000 # &rst iresid= 1, iat= 23, 23, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H2'1 23 RG H3' 3.000 # &rst iresid= 1, iat= 23, 23, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H3'", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H2'1 23 RG H8 4.500 # &rst iresid= 1, iat= 23, 23, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H2'1 24 RG H8 5.500 # &rst iresid= 1, iat= 23, 24, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 23 RG H3' 24 RG H8 5.500 # &rst iresid= 1, iat= 23, 24, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 24 RG H1' 24 RG H8 4.500 # &rst iresid= 1, iat= 24, 24, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 24 RG H1' 25 RG H8 4.000 # &rst iresid= 1, iat= 24, 25, r1= 1.30, r2= 1.80, r3= 4.000, r4= 4.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 24 RG H3' 24 RG H8 3.000 # &rst iresid= 1, iat= 24, 24, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 24 RG H3' 24 RG H8 4.500 # &rst iresid= 1, iat= 24, 24, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H1' 25 RG H8 5.000 # &rst iresid= 1, iat= 25, 25, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H1' 26 RU H6 4.500 # &rst iresid= 1, iat= 25, 26, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H2'1 25 RG H1' 3.000 # &rst iresid= 1, iat= 25, 25, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H2'1 25 RG H8 5.500 # &rst iresid= 1, iat= 25, 25, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H2'1 26 RU H6 3.000 # &rst iresid= 1, iat= 25, 26, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H3' 25 RG H8 3.000 # &rst iresid= 1, iat= 25, 25, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H8 24 RG H8 5.500 # &rst iresid= 1, iat= 25, 24, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 25 RG H8 26 RU H6 5.500 # &rst iresid= 1, iat= 25, 26, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H1' 25 RG H1' 5.500 # &rst iresid= 1, iat= 26, 25, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H1' 26 RU H6 4.500 # &rst iresid= 1, iat= 26, 26, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H1' 27 RC H6 4.500 # &rst iresid= 1, iat= 26, 27, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H2'1 26 RU H6 4.500 # &rst iresid= 1, iat= 26, 26, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H2'1 27 RC H5 3.000 # &rst iresid= 1, iat= 26, 27, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H2'1 27 RC H6 3.000 # &rst iresid= 1, iat= 26, 27, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H3' 26 RU H6 3.000 # &rst iresid= 1, iat= 26, 26, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H3' 27 RC H5 3.000 # &rst iresid= 1, iat= 26, 27, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H3' 27 RC H6 4.500 # &rst iresid= 1, iat= 26, 27, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H5 25 RG H1' 5.500 # &rst iresid= 1, iat= 26, 25, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H5 25 RG H8 5.500 # &rst iresid= 1, iat= 26, 25, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H5 26 RU H1' 5.500 # &rst iresid= 1, iat= 26, 26, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H5 26 RU H6 3.000 # &rst iresid= 1, iat= 26, 26, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 26 RU H6 27 RC H6 5.500 # &rst iresid= 1, iat= 26, 27, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H1' 27 RC H6 5.000 # &rst iresid= 1, iat= 27, 27, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H1' 28 RG H8 5.000 # &rst iresid= 1, iat= 27, 28, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H2'1 27 RC H1' 3.000 # &rst iresid= 1, iat= 27, 27, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H2'1 27 RC H5 5.500 # &rst iresid= 1, iat= 27, 27, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H2'1 27 RC H6 5.500 # &rst iresid= 1, iat= 27, 27, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H2'1 28 RG H8 3.000 # &rst iresid= 1, iat= 27, 28, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H3' 27 RC H6 3.000 # &rst iresid= 1, iat= 27, 27, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 27 RC H5 27 RC H6 3.000 # &rst iresid= 1, iat= 27, 27, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 28 RG H1' 28 RG H8 4.500 # &rst iresid= 1, iat= 28, 28, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 28 RG H1' 30 RG H8 4.500 # &rst iresid= 1, iat= 28, 30, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 28 RG H2'1 28 RG H1' 4.500 # &rst iresid= 1, iat= 28, 28, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 28 RG H2'1 28 RG H8 4.500 # &rst iresid= 1, iat= 28, 28, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 28 RG H2'1 30 RG H8 5.000 # &rst iresid= 1, iat= 28, 30, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 28 RG H8 27 RC H6 5.500 # &rst iresid= 1, iat= 28, 27, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 29 RU H1' 29 RU H6 4.500 # &rst iresid= 1, iat= 29, 29, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 29 RU H2'1 29 RU H1' 3.000 # &rst iresid= 1, iat= 29, 29, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 29 RU H2'1 29 RU H6 3.000 # &rst iresid= 1, iat= 29, 29, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 29 RU H5 29 RU H6 3.000 # &rst iresid= 1, iat= 29, 29, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 3 RA H1' 3 RA H2 5.500 # &rst iresid= 1, iat= 3, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 3 RA H1' 3 RA H8 5.000 # &rst iresid= 1, iat= 3, 3, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 3 RA H1' 4 RG H8 4.500 # &rst iresid= 1, iat= 3, 4, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 3 RA H2'1 3 RA H1' 3.000 # &rst iresid= 1, iat= 3, 3, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 3 RA H2'1 4 RG H8 3.000 # &rst iresid= 1, iat= 3, 4, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 3 RA H3' 3 RA H8 3.000 # &rst iresid= 1, iat= 3, 3, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 30 RG H1' 30 RG H8 5.000 # &rst iresid= 1, iat= 30, 30, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 30 RG H2'1 30 RG H1' 3.000 # &rst iresid= 1, iat= 30, 30, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 30 RG H2'1 30 RG H8 4.500 # &rst iresid= 1, iat= 30, 30, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 3 RA H1' 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 3 RA H2 3.300 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 3.300, r4= 3.8, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 4 RG H8 5.000 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 5 RG H8 5.000 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 3 RA H2 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 4 RG H1' 3.000 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 4 RG H8 4.500 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 5 RG H8 3.000 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H3' 4 RG H8 3.000 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H3' 5 RG H8 4.500 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H8 3 RA H2 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H8 3 RA H8 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H8 5 RG H8 4.500 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H1' 5 RG H8 4.500 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H2'1 5 RG H1' 3.000 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H2'1 5 RG H8 3.500 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 3.500, r4= 4, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H3' 5 RG H8 3.300 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 3.300, r4= 3.8, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 6 RA H2'1 6 RA H1' 4.500 # &rst iresid= 1, iat= 6, 6, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H1' 7 RA H8 5.000 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H1' 8 RC H6 5.000 # &rst iresid= 1, iat= 7, 8, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H2'1 7 RA H1' 3.000 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H2'1 7 RA H8 4.500 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H3' 7 RA H8 5.500 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H3' 8 RC H6 5.500 # &rst iresid= 1, iat= 7, 8, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 8 RC H1' 8 RC H5 5.500 # &rst iresid= 1, iat= 8, 8, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 8 RC H5 8 RC H6 3.000 # &rst iresid= 1, iat= 8, 8, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H1' 10 RA H8 5.000 # &rst iresid= 1, iat= 9, 10, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H1' 9 RU H6 4.500 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H2'1 10 RA H8 4.500 # &rst iresid= 1, iat= 9, 10, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H2'1 9 RU H1' 3.000 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H3' 9 RU H6 4.500 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H5 9 RU H6 3.000 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 31 RC H1' 32 RA H8 5.000 # &rst iresid= 1, iat= 31, 32, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 31 RC H2'1 31 RC H1' 5.000 # &rst iresid= 1, iat= 31, 31, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 31 RC H2'1 33 RA H8 5.000 # # CHANGED 31 H2'1 32 H8 3.1 # &rst iresid= 1, iat= 31, 32, r1= 1.30, r2= 1.80, r3= 3.100, r4= 5.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 31 RC H5 31 RC H6 3.000 # &rst iresid= 1, iat= 31, 31, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H1' 32 RA H2 5.500 # &rst iresid= 1, iat= 32, 32, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H1' 32 RA H8 5.000 # &rst iresid= 1, iat= 32, 32, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H1' 33 RG H8 5.000 # &rst iresid= 1, iat= 32, 33, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H2'1 32 RA H1' 3.000 # &rst iresid= 1, iat= 32, 32, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H2'1 32 RA H8 5.500 # &rst iresid= 1, iat= 32, 32, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H2'1 33 RG H8 3.000 # &rst iresid= 1, iat= 32, 33, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H3' 32 RA H8 3.000 # &rst iresid= 1, iat= 32, 32, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 32 RA H3' 33 RG H8 5.500 # &rst iresid= 1, iat= 32, 33, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H1' 32 RA H1' 5.500 # &rst iresid= 1, iat= 33, 32, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H1' 32 RA H2 4.500 # &rst iresid= 1, iat= 33, 32, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H1' 33 RG H8 5.000 # &rst iresid= 1, iat= 33, 33, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H1' 34 RC H6 4.500 # &rst iresid= 1, iat= 33, 34, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H2'1 33 RG H8 5.500 # &rst iresid= 1, iat= 33, 33, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H8 32 RA H8 5.500 # &rst iresid= 1, iat= 33, 32, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 33 RG H8 34 RC H6 5.500 # &rst iresid= 1, iat= 33, 34, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 34 RC H2'1 34 RC H1' 3.000 # &rst iresid= 1, iat= 34, 34, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 34 RC H2'1 35 RC H6 3.000 # &rst iresid= 1, iat= 34, 35, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 35 RC H1' 36 RU H6 4.500 # &rst iresid= 1, iat= 35, 36, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 35 RC H2'1 36 RU H6 3.000 # &rst iresid= 1, iat= 35, 36, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 35 RC H5 35 RC H6 3.000 # &rst iresid= 1, iat= 35, 35, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 35 RC H5 36 RU H6 5.500 # &rst iresid= 1, iat= 35, 36, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H1' 36 RU H6 4.500 # &rst iresid= 1, iat= 36, 36, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H1' 37 RC H5 5.000 # # CHANGED: update bound to 5.5 # &rst iresid= 1, iat= 36, 37, r1= 1.30, r2= 1.80, r3= 5.500, r4= 5.5, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H2'1 37 RC H6 3.000 # &rst iresid= 1, iat= 36, 37, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H5 36 RU H1' 5.500 # &rst iresid= 1, iat= 36, 36, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H5 36 RU H6 3.000 # &rst iresid= 1, iat= 36, 36, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H5 37 RC H5 5.500 # &rst iresid= 1, iat= 36, 37, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 36 RU H5 37 RC H6 5.500 # # CHANGED bounds to 6.0 # &rst iresid= 1, iat= 36, 37, r1= 1.30, r2= 1.80, r3= 6.000, r4= 6, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 37 RC H1' 37 RC H6 4.500 # &rst iresid= 1, iat= 37, 37, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 37 RC H1' 38 RC3 H6 5.000 # &rst iresid= 1, iat= 37, 38, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 37 RC H2'1 37 RC H1' 3.000 # &rst iresid= 1, iat= 37, 37, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 37 RC H2'1 38 RC3 H5 4.500 # &rst iresid= 1, iat= 37, 38, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 37 RC H2'1 38 RC3 H6 3.000 # &rst iresid= 1, iat= 37, 38, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 37 RC H5 37 RC H6 3.000 # &rst iresid= 1, iat= 37, 37, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H1' 38 RC3 H6 4.500 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H2'1 38 RC3 H1' 3.000 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H2'1 38 RC3 H6 3.000 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H3' 38 RC3 H1' 4.000 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 4.000, r4= 4.5, atnam="H3'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H3' 38 RC3 H6 3.000 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H5 37 RC H1' 5.000 # &rst iresid= 1, iat= 38, 37, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H5 37 RC H5 4.500 # &rst iresid= 1, iat= 38, 37, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H5", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H5 38 RC3 H1' 5.500 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H5", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H5 38 RC3 H6 3.000 # &rst iresid= 1, iat= 38, 38, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 38 RC3 H6 37 RC H6 5.500 # &rst iresid= 1, iat= 38, 37, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H6", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 3 RA H1' 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 3 RA H2 3.300 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 3.300, r4= 3.8, atnam="H1'", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 4 RG H8 5.000 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H1' 5 RG H8 5.000 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 3 RA H2 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H2'1", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 4 RG H1' 3.000 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 4 RG H8 4.500 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H2'1 5 RG H8 3.000 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H3' 4 RG H8 3.000 # &rst iresid= 1, iat= 4, 4, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H3' 5 RG H8 4.500 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H8 3 RA H2 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H2", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H8 3 RA H8 5.500 # &rst iresid= 1, iat= 4, 3, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 4 RG H8 5 RG H8 4.500 # &rst iresid= 1, iat= 4, 5, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H8", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H1' 5 RG H8 4.500 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H2'1 5 RG H1' 3.000 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H2'1 5 RG H8 3.500 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 3.500, r4= 4, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 5 RG H3' 5 RG H8 3.300 # &rst iresid= 1, iat= 5, 5, r1= 1.30, r2= 1.80, r3= 3.300, r4= 3.8, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 6 RA H2'1 6 RA H1' 4.500 # &rst iresid= 1, iat= 6, 6, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H1' 7 RA H8 5.000 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H1' 8 RC H6 5.000 # &rst iresid= 1, iat= 7, 8, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H2'1 7 RA H1' 3.000 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H2'1 7 RA H8 4.500 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H3' 7 RA H8 5.500 # &rst iresid= 1, iat= 7, 7, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 7 RA H3' 8 RC H6 5.500 # &rst iresid= 1, iat= 7, 8, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 8 RC H1' 8 RC H5 5.500 # &rst iresid= 1, iat= 8, 8, r1= 1.30, r2= 1.80, r3= 5.500, r4= 6, atnam="H1'", "H5", rk2=15.0, rk3=15.0, ir6=1, &end # # 8 RC H5 8 RC H6 3.000 # &rst iresid= 1, iat= 8, 8, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H1' 10 RA H8 5.000 # &rst iresid= 1, iat= 9, 10, r1= 1.30, r2= 1.80, r3= 5.000, r4= 5.5, atnam="H1'", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H1' 9 RU H6 4.500 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H1'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H2'1 10 RA H8 4.500 # &rst iresid= 1, iat= 9, 10, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H2'1", "H8", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H2'1 9 RU H1' 3.000 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H2'1", "H1'", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H3' 9 RU H6 4.500 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 4.500, r4= 5, atnam="H3'", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # 9 RU H5 9 RU H6 3.000 # &rst iresid= 1, iat= 9, 9, r1= 1.30, r2= 1.80, r3= 3.000, r4= 3.5, atnam="H5", "H6", rk2=15.0, rk3=15.0, ir6=1, &end # # RDCS: Hand fixed for C5 / C1' # # alignment from eq1.rst (freezemol) # # Alignment tensor: -13.002 -13.466 49.475 # -13.466 -22.058 -32.460 # 49.475 -32.460 35.060 # # use freezemol=.true. from initial structure to get tensor!
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