NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
12119 | 1skk | 6169 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
################################################################ # # # AMBER6 restraint file # # CKW (2.5 mM) bound to DPC micelles (50 mM) # # 300 K, pH 6.3 # # 80 ms NOESY # #--------------------------------------------------------------# # Christian Appelt # # FMP Berlin, Germany # # 16/02/2004 # # # ################################################################ ####################### 168 distance restraints ################### # atom 1: LYS 1 HA # atom 2: LYS 1 H &rst iat= 4, 2, r1= 1.50, r2= 2.00, r3= 3.40, r4= 3.90, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HA # atom 2: LYS 2 H &rst iat= 4, 24, r1= 1.93, r2= 2.43, r3= 3.83, r4= 4.33, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HA # atom 2: TRP 3 H &rst iat= 4, 46, r1= 4.38, r2= 4.88, r3= 6.28, r4= 6.78, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HA # atom 2: PHE 6 H &rst iat= 4, 116, r1= 4.47, r2= 4.97, r3= 6.37, r4= 6.87, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: LYS 1 HA &rst iat= 6, 4, r1= 1.79, r2= 2.29, r3= 3.69, r4= 4.19, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: LYS 1 HB3 &rst iat= 6, 7, r1= 0.77, r2= 1.27, r3= 2.67, r4= 3.17, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: LYS 1 HE2 &rst iat= 6, 15, r1= 3.58, r2= 4.08, r3= 5.48, r4= 5.98, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: LYS 1 H &rst iat= 6, 2, r1= 1.78, r2= 2.28, r3= 3.68, r4= 4.18, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: LYS 2 H &rst iat= 6, 24, r1= 1.66, r2= 2.16, r3= 3.56, r4= 4.06, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: TRP 3 HZ3 &rst iat= 6, 63, r1= 4.28, r2= 4.78, r3= 6.18, r4= 6.68, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB2 # atom 2: PHE 6 HB3 &rst iat= 6, 121, r1= 3.93, r2= 4.43, r3= 6.13, r4= 6.63, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: LYS 1 HA &rst iat= 7, 4, r1= 1.83, r2= 2.33, r3= 3.73, r4= 4.23, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: LYS 1 HE2 &rst iat= 7, 15, r1= 3.63, r2= 4.13, r3= 5.53, r4= 6.03, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: LYS 1 H &rst iat= 7, 2, r1= 1.56, r2= 2.06, r3= 3.46, r4= 3.96, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: LYS 2 H &rst iat= 7, 24, r1= 1.79, r2= 2.29, r3= 3.69, r4= 4.19, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: TRP 3 H &rst iat= 7, 46, r1= 4.26, r2= 4.76, r3= 6.16, r4= 6.66, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: PHE 6 HB2 &rst iat= 7, 120, r1= 4.26, r2= 4.76, r3= 6.16, r4= 6.66, rk2= 50, rk3= 50, &end # atom 1: LYS 1 HB3 # atom 2: PHE 6 HB3 &rst iat= 7, 121, r1= 3.70, r2= 4.20, r3= 5.60, r4= 6.10, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HD2 # atom 2: LYS 1 HA &rst iat= -1, 4, igr1= 12, 13, 0, r1= 1.40, r2= 1.90, r3= 5.08, r4= 5.58, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HD2 # atom 2: LYS 1 HB3 &rst iat= -1, 7, igr1= 12, 13, 0, r1= 0.84, r2= 1.34, r3= 4.52, r4= 5.02, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HD2 # atom 2: LYS 1 H &rst iat= -1, 2, igr1= 12, 13, 0, r1= 1.98, r2= 2.48, r3= 5.66, r4= 6.16, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HD2 # atom 2: LYS 2 H &rst iat= -1, 24, igr1= 12, 13, 0, r1= 2.42, r2= 2.92, r3= 6.10, r4= 6.60, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # atom 2: LYS 1 HA &rst iat= -1, 4, igr1= 9, 10, 0, r1= 1.28, r2= 1.78, r3= 5.18, r4= 5.68, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # atom 2: LYS 1 HB2 &rst iat= -1, 6, igr1= 9, 10, 0, r1= 0.94, r2= 1.44, r3= 4.62, r4= 5.12, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # pseudoatom 2: LYS 1 HD2 &rst iat= -1, -1, igr1= 9, 10, 0, igr2= 12, 13, 0, r1= 0.00, r2= 0.15, r3= 5.15, r4= 5.65, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # atom 2: LYS 1 HE2 &rst iat= -1, 15, igr1= 9, 10, 0, r1= 1.22, r2= 1.72, r3= 5.22, r4= 5.72, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # atom 2: LYS 1 H &rst iat= -1, 2, igr1= 9, 10, 0, r1= 1.35, r2= 1.85, r3= 5.15, r4= 5.65, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # atom 2: LYS 2 H &rst iat= -1, 24, igr1= 9, 10, 0, r1= 2.06, r2= 2.56, r3= 5.93, r4= 6.43, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 1 HG2 # pseudoatom 2: PHE 6 HD1 &rst iat= -1, -1, igr1= 9, 10, 0, igr2= 124, 132, 0, r1= 0.76, r2= 1.26, r3= 8.76, r4= 9.26, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HA # atom 2: LYS 2 H &rst iat= 26, 24, r1= 1.66, r2= 2.16, r3= 3.56, r4= 4.06, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HA # atom 2: TRP 3 H &rst iat= 26, 46, r1= 1.93, r2= 2.43, r3= 3.83, r4= 4.33, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB2 # atom 2: LYS 2 HA &rst iat= 28, 26, r1= 2.29, r2= 2.79, r3= 4.19, r4= 4.69, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB2 # atom 2: LYS 2 HE2 &rst iat= 28, 37, r1= 3.41, r2= 3.91, r3= 5.31, r4= 5.81, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB2 # atom 2: LYS 2 H &rst iat= 28, 24, r1= 2.00, r2= 2.50, r3= 3.90, r4= 4.40, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB2 # pseudoatom 2: TRP 3 HB2 &rst iat= 28, -1, igr2= 50, 51, 0, r1= 3.16, r2= 3.66, r3= 6.88, r4= 7.38, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB3 # atom 2: LYS 2 HB2 &rst iat= 29, 28, r1= 0.74, r2= 1.24, r3= 2.64, r4= 3.14, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB3 # atom 2: LYS 2 H &rst iat= 29, 24, r1= 1.59, r2= 2.09, r3= 3.79, r4= 4.29, rk2= 50, rk3= 50, &end # atom 1: LYS 2 HB3 # pseudoatom 2: TRP 3 HB2 &rst iat= 29, -1, igr2= 50, 51, 0, r1= 2.85, r2= 3.35, r3= 6.55, r4= 7.05, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # atom 2: LYS 2 HA &rst iat= -1, 26, igr1= 31, 32, 0, r1= 1.69, r2= 2.19, r3= 5.75, r4= 6.25, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # pseudoatom 2: LYS 2 HD2 &rst iat= -1, -1, igr1= 31, 32, 0, igr2= 34, 35, 0, r1= 0.00, r2= 0.12, r3= 5.24, r4= 5.74, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # atom 2: LYS 2 HE2 &rst iat= -1, 37, igr1= 31, 32, 0, r1= 1.44, r2= 1.94, r3= 5.22, r4= 5.72, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # atom 2: LYS 2 H &rst iat= -1, 24, igr1= 31, 32, 0, r1= 1.19, r2= 1.69, r3= 5.00, r4= 5.50, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # atom 2: TRP 3 H &rst iat= -1, 46, igr1= 31, 32, 0, r1= 2.81, r2= 3.31, r3= 7.30, r4= 7.80, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # atom 2: LYS 1 HB3 &rst iat= -1, 7, igr1= 31, 32, 0, r1= 1.86, r2= 2.36, r3= 5.54, r4= 6.04, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 2 HG2 # atom 2: LYS 2 HB2 &rst iat= -1, 28, igr1= 31, 32, 0, r1= 1.09, r2= 1.59, r3= 4.77, r4= 5.27, rk2= 50, rk3= 50, &end # atom 1: LYS 2 H # atom 2: LYS 1 H &rst iat= 24, 2, r1= 2.16, r2= 2.66, r3= 4.06, r4= 4.56, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HA # atom 2: LYS 2 H &rst iat= 48, 24, r1= 2.99, r2= 3.49, r3= 4.89, r4= 5.39, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HA # pseudoatom 2: TRP 3 HB2 &rst iat= 48, -1, igr2= 50, 51, 0, r1= 0.61, r2= 1.11, r3= 4.32, r4= 4.82, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HA # atom 2: TRP 3 H &rst iat= 48, 46, r1= 1.76, r2= 2.26, r3= 3.66, r4= 4.16, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HA # atom 2: TRP 4 H &rst iat= 48, 70, r1= 1.33, r2= 1.83, r3= 3.23, r4= 3.73, rk2= 50, rk3= 50, &end # pseudoatom 1: TRP 3 HB2 # atom 2: LYS 2 H &rst iat= -1, 24, igr1= 50, 51, 0, r1= 0.00, r2= 0.00, r3= 7.96, r4= 8.46, rk2= 50, rk3= 50, &end # pseudoatom 1: TRP 3 HB2 # atom 2: TRP 3 HD1 &rst iat= -1, 54, igr1= 50, 51, 0, r1= 1.02, r2= 1.52, r3= 4.79, r4= 5.29, rk2= 50, rk3= 50, &end # pseudoatom 1: TRP 3 HB2 # atom 2: TRP 3 HE3 &rst iat= -1, 65, igr1= 50, 51, 0, r1= 0.61, r2= 1.11, r3= 4.49, r4= 4.99, rk2= 50, rk3= 50, &end # pseudoatom 1: TRP 3 HB2 # atom 2: TRP 3 H &rst iat= -1, 46, igr1= 50, 51, 0, r1= 0.99, r2= 1.49, r3= 4.69, r4= 5.19, rk2= 50, rk3= 50, &end # pseudoatom 1: TRP 3 HB2 # atom 2: TRP 3 HZ3 &rst iat= -1, 63, igr1= 50, 51, 0, r1= 2.97, r2= 3.47, r3= 6.65, r4= 7.15, rk2= 50, rk3= 50, &end # pseudoatom 1: TRP 3 HB2 # atom 2: TRP 4 H &rst iat= -1, 70, igr1= 50, 51, 0, r1= 1.46, r2= 1.96, r3= 5.20, r4= 5.70, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HD1 # atom 2: LYS 2 H &rst iat= 54, 24, r1= 2.74, r2= 3.24, r3= 4.64, r4= 5.14, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HD1 # atom 2: TRP 3 HE1 &rst iat= 54, 56, r1= 1.51, r2= 2.01, r3= 3.41, r4= 3.91, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HE3 # atom 2: LYS 2 H &rst iat= 65, 24, r1= 4.58, r2= 5.08, r3= 6.48, r4= 6.98, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HE3 # atom 2: PHE 6 H &rst iat= 65, 116, r1= 4.61, r2= 5.11, r3= 6.51, r4= 7.01, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HH2 # atom 2: TRP 3 HZ2 &rst iat= 61, 59, r1= 1.57, r2= 2.07, r3= 3.47, r4= 3.97, rk2= 50, rk3= 50, &end # atom 1: TRP 3 H # atom 2: LYS 1 H &rst iat= 46, 2, r1= 3.68, r2= 4.18, r3= 5.58, r4= 6.08, rk2= 50, rk3= 50, &end # atom 1: TRP 3 H # atom 2: LYS 2 H &rst iat= 46, 24, r1= 1.61, r2= 2.11, r3= 3.51, r4= 4.01, rk2= 50, rk3= 50, &end # atom 1: TRP 3 H # atom 2: TRP 4 H &rst iat= 46, 70, r1= 3.04, r2= 3.54, r3= 4.94, r4= 5.44, rk2= 50, rk3= 50, &end # atom 1: TRP 3 H # atom 2: PHE 6 H &rst iat= 46, 116, r1= 2.52, r2= 3.02, r3= 4.42, r4= 4.92, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HZ2 # atom 2: TRP 3 HE1 &rst iat= 59, 56, r1= 1.57, r2= 2.07, r3= 3.47, r4= 3.97, rk2= 50, rk3= 50, &end # atom 1: TRP 3 HZ3 # atom 2: TRP 3 HE3 &rst iat= 63, 65, r1= 1.48, r2= 1.98, r3= 3.38, r4= 3.88, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HA # atom 2: TRP 4 H &rst iat= 72, 70, r1= 1.35, r2= 1.85, r3= 3.25, r4= 3.75, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HA # atom 2: LYS 5 H &rst iat= 72, 94, r1= 2.25, r2= 2.75, r3= 4.15, r4= 4.65, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HA # atom 2: PHE 6 H &rst iat= 72, 116, r1= 3.73, r2= 4.23, r3= 5.63, r4= 6.13, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: TRP 3 HE3 &rst iat= 74, 65, r1= 2.21, r2= 2.71, r3= 4.11, r4= 4.61, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: TRP 4 HA &rst iat= 74, 72, r1= 1.98, r2= 2.48, r3= 3.88, r4= 4.38, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: TRP 4 HB3 &rst iat= 74, 75, r1= 0.88, r2= 1.38, r3= 2.78, r4= 3.28, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: TRP 4 HE3 &rst iat= 74, 89, r1= 1.89, r2= 2.39, r3= 3.79, r4= 4.29, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: TRP 4 H &rst iat= 74, 70, r1= 1.92, r2= 2.42, r3= 3.82, r4= 4.32, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: LYS 5 H &rst iat= 74, 94, r1= 2.10, r2= 2.60, r3= 4.00, r4= 4.50, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB2 # atom 2: PHE 6 H &rst iat= 74, 116, r1= 2.83, r2= 3.33, r3= 4.73, r4= 5.23, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: TRP 3 HE3 &rst iat= 75, 65, r1= 2.17, r2= 2.67, r3= 4.07, r4= 4.57, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: TRP 3 H &rst iat= 75, 46, r1= 2.91, r2= 3.41, r3= 4.81, r4= 5.31, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: TRP 4 HA &rst iat= 75, 72, r1= 2.15, r2= 2.65, r3= 4.05, r4= 4.55, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: TRP 4 HE3 &rst iat= 75, 89, r1= 1.36, r2= 1.86, r3= 3.26, r4= 3.76, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: TRP 4 H &rst iat= 75, 70, r1= 2.20, r2= 2.70, r3= 4.10, r4= 4.60, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: LYS 5 H &rst iat= 75, 94, r1= 1.61, r2= 2.11, r3= 3.51, r4= 4.01, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HB3 # atom 2: PHE 6 H &rst iat= 75, 116, r1= 2.27, r2= 2.77, r3= 4.17, r4= 4.67, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HD1 # atom 2: TRP 4 HE1 &rst iat= 78, 80, r1= 1.36, r2= 1.86, r3= 3.35, r4= 3.85, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HE1 # atom 2: TRP 4 HZ2 &rst iat= 80, 83, r1= 1.63, r2= 2.13, r3= 3.69, r4= 4.19, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HH2 # atom 2: TRP 4 HZ2 &rst iat= 85, 83, r1= 1.46, r2= 1.96, r3= 3.36, r4= 3.86, rk2= 50, rk3= 50, &end # atom 1: TRP 4 HZ3 # atom 2: TRP 4 HE3 &rst iat= 87, 89, r1= 1.40, r2= 1.90, r3= 3.30, r4= 3.80, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HA # atom 2: TRP 4 HE3 &rst iat= 96, 89, r1= 4.12, r2= 4.62, r3= 6.02, r4= 6.52, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HA # atom 2: LYS 5 H &rst iat= 96, 94, r1= 1.81, r2= 2.31, r3= 3.71, r4= 4.21, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HA # pseudoatom 2: PHE 6 HD1 &rst iat= 96, -1, igr2= 124, 132, 0, r1= 2.21, r2= 2.71, r3= 8.43, r4= 8.93, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HA # atom 2: PHE 6 H &rst iat= 96, 116, r1= 1.88, r2= 2.38, r3= 3.78, r4= 4.28, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: TRP 4 HB3 &rst iat= 98, 75, r1= 4.29, r2= 4.79, r3= 6.19, r4= 6.69, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: TRP 4 HE3 &rst iat= 98, 89, r1= 3.00, r2= 3.50, r3= 4.90, r4= 5.40, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: TRP 4 HH2 &rst iat= 98, 85, r1= 4.81, r2= 5.31, r3= 6.71, r4= 7.21, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: TRP 4 HZ3 &rst iat= 98, 87, r1= 3.27, r2= 3.77, r3= 5.17, r4= 5.67, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: LYS 5 HA &rst iat= 98, 96, r1= 1.80, r2= 2.30, r3= 3.70, r4= 4.20, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: LYS 5 HB3 &rst iat= 98, 99, r1= 0.78, r2= 1.28, r3= 2.68, r4= 3.18, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # pseudoatom 2: LYS 5 HD2 &rst iat= 98, -1, igr2= 104, 105, 0, r1= 1.26, r2= 1.76, r3= 5.11, r4= 5.61, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: LYS 5 H &rst iat= 98, 94, r1= 1.75, r2= 2.25, r3= 3.65, r4= 4.15, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # pseudoatom 2: PHE 6 HD1 &rst iat= 98, -1, igr2= 124, 132, 0, r1= 1.03, r2= 1.53, r3= 7.25, r4= 7.75, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB2 # atom 2: PHE 6 H &rst iat= 98, 116, r1= 2.26, r2= 2.76, r3= 4.16, r4= 4.66, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB3 # atom 2: TRP 4 HZ3 &rst iat= 99, 87, r1= 4.12, r2= 4.62, r3= 6.02, r4= 6.52, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB3 # atom 2: LYS 5 HA &rst iat= 99, 96, r1= 1.56, r2= 2.06, r3= 3.46, r4= 3.96, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB3 # atom 2: LYS 5 HE2 &rst iat= 99, 107, r1= 4.21, r2= 4.71, r3= 6.51, r4= 7.01, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB3 # atom 2: LYS 5 H &rst iat= 99, 94, r1= 2.16, r2= 2.66, r3= 4.06, r4= 4.56, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB3 # atom 2: PHE 6 HB2 &rst iat= 99, 120, r1= 4.65, r2= 5.15, r3= 6.55, r4= 7.05, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HB3 # atom 2: PHE 6 H &rst iat= 99, 116, r1= 2.32, r2= 2.82, r3= 4.22, r4= 4.72, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: TRP 4 HE1 &rst iat= -1, 80, igr1= 104, 105, 0, r1= 2.59, r2= 3.09, r3= 6.40, r4= 6.90, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: TRP 4 HH2 &rst iat= -1, 85, igr1= 104, 105, 0, r1= 2.18, r2= 2.68, r3= 7.53, r4= 8.03, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: TRP 4 HZ2 &rst iat= -1, 83, igr1= 104, 105, 0, r1= 1.89, r2= 2.39, r3= 6.19, r4= 6.69, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: LYS 5 HA &rst iat= -1, 96, igr1= 104, 105, 0, r1= 1.31, r2= 1.81, r3= 5.32, r4= 5.82, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: LYS 5 HB3 &rst iat= -1, 99, igr1= 104, 105, 0, r1= 1.05, r2= 1.55, r3= 4.86, r4= 5.36, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: LYS 5 HE2 &rst iat= -1, 107, igr1= 104, 105, 0, r1= 0.87, r2= 1.37, r3= 4.74, r4= 5.24, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: LYS 5 HE3 &rst iat= -1, 108, igr1= 104, 105, 0, r1= 1.05, r2= 1.55, r3= 4.74, r4= 5.24, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: LYS 5 H &rst iat= -1, 94, igr1= 104, 105, 0, r1= 3.21, r2= 3.71, r3= 8.33, r4= 8.83, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HD2 # atom 2: TRP 4 HZ3 &rst iat= -1, 87, igr1= 104, 105, 0, r1= 0.00, r2= 0.00, r3= 6.76, r4= 7.26, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE2 # atom 2: TRP 4 HE1 &rst iat= 107, 80, r1= 3.17, r2= 3.67, r3= 5.07, r4= 5.57, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE2 # atom 2: TRP 4 HH2 &rst iat= 107, 85, r1= 3.66, r2= 4.16, r3= 5.56, r4= 6.06, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE2 # atom 2: TRP 4 HZ2 &rst iat= 107, 83, r1= 2.53, r2= 3.03, r3= 4.43, r4= 4.93, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE3 # atom 2: TRP 4 HE1 &rst iat= 108, 80, r1= 2.42, r2= 2.92, r3= 4.32, r4= 4.82, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE3 # atom 2: TRP 4 HH2 &rst iat= 108, 85, r1= 2.91, r2= 3.41, r3= 4.81, r4= 5.31, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE3 # atom 2: TRP 4 HZ2 &rst iat= 108, 83, r1= 2.11, r2= 2.61, r3= 4.01, r4= 4.51, rk2= 50, rk3= 50, &end # atom 1: LYS 5 HE3 # atom 2: LYS 5 HE2 &rst iat= 108, 107, r1= 0.92, r2= 1.42, r3= 2.82, r4= 3.32, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: TRP 4 HE1 &rst iat= -1, 80, igr1= 101, 102, 0, r1= 1.88, r2= 2.38, r3= 6.05, r4= 6.55, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: TRP 4 HE3 &rst iat= -1, 89, igr1= 101, 102, 0, r1= 2.59, r2= 3.09, r3= 6.40, r4= 6.90, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: TRP 4 HH2 &rst iat= -1, 85, igr1= 101, 102, 0, r1= 3.04, r2= 3.54, r3= 7.31, r4= 7.81, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: TRP 4 HZ2 &rst iat= -1, 83, igr1= 101, 102, 0, r1= 2.09, r2= 2.59, r3= 6.05, r4= 6.55, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: TRP 4 HZ3 &rst iat= -1, 87, igr1= 101, 102, 0, r1= 3.96, r2= 4.46, r3= 7.97, r4= 8.47, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: LYS 5 HA &rst iat= -1, 96, igr1= 101, 102, 0, r1= 0.98, r2= 1.48, r3= 4.98, r4= 5.48, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: LYS 5 HB2 &rst iat= -1, 98, igr1= 101, 102, 0, r1= 0.62, r2= 1.12, r3= 4.48, r4= 4.98, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: LYS 5 HB3 &rst iat= -1, 99, igr1= 101, 102, 0, r1= 0.72, r2= 1.22, r3= 4.50, r4= 5.00, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # pseudoatom 2: LYS 5 HD2 &rst iat= -1, -1, igr1= 101, 102, 0, igr2= 104, 105, 0, r1= 0.09, r2= 0.59, r3= 5.90, r4= 6.40, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: LYS 5 HE2 &rst iat= -1, 107, igr1= 101, 102, 0, r1= 1.34, r2= 1.84, r3= 5.35, r4= 5.85, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: LYS 5 HE3 &rst iat= -1, 108, igr1= 101, 102, 0, r1= 1.38, r2= 1.88, r3= 5.11, r4= 5.61, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: LYS 5 H &rst iat= -1, 94, igr1= 101, 102, 0, r1= 1.22, r2= 1.72, r3= 4.91, r4= 5.41, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # pseudoatom 2: PHE 6 HD1 &rst iat= -1, -1, igr1= 101, 102, 0, igr2= 124, 132, 0, r1= 1.28, r2= 1.78, r3= 9.45, r4= 9.95, rk2= 50, rk3= 50, &end # pseudoatom 1: LYS 5 HG2 # atom 2: PHE 6 H &rst iat= -1, 116, igr1= 101, 102, 0, r1= 0.00, r2= 0.00, r3= 5.87, r4= 6.37, rk2= 50, rk3= 50, &end # atom 1: LYS 5 H # atom 2: TRP 4 HE3 &rst iat= 94, 89, r1= 1.67, r2= 2.17, r3= 3.57, r4= 4.07, rk2= 50, rk3= 50, &end # atom 1: LYS 5 H # atom 2: TRP 4 H &rst iat= 94, 70, r1= 3.81, r2= 4.31, r3= 5.71, r4= 6.21, rk2= 50, rk3= 50, &end # atom 1: LYS 5 H # atom 2: TRP 4 HZ3 &rst iat= 94, 87, r1= 3.66, r2= 4.16, r3= 5.56, r4= 6.06, rk2= 50, rk3= 50, &end # atom 1: LYS 5 H # atom 2: PHE 6 H &rst iat= 94, 116, r1= 1.68, r2= 2.18, r3= 3.58, r4= 4.08, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HA # atom 2: LYS 1 H &rst iat= 118, 2, r1= 1.51, r2= 2.01, r3= 3.41, r4= 3.91, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HA # atom 2: PHE 6 HB2 &rst iat= 118, 120, r1= 1.67, r2= 2.17, r3= 3.57, r4= 4.07, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HA # atom 2: PHE 6 HB3 &rst iat= 118, 121, r1= 1.62, r2= 2.12, r3= 3.52, r4= 4.02, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HA # pseudoatom 2: PHE 6 HD1 &rst iat= 118, -1, igr2= 124, 132, 0, r1= 0.00, r2= 0.00, r3= 5.61, r4= 6.11, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HA # atom 2: PHE 6 H &rst iat= 118, 116, r1= 1.76, r2= 2.26, r3= 3.66, r4= 4.16, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # atom 2: LYS 1 H &rst iat= 120, 2, r1= 1.86, r2= 2.36, r3= 3.76, r4= 4.26, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # atom 2: LYS 2 H &rst iat= 120, 24, r1= 2.47, r2= 2.97, r3= 4.37, r4= 4.87, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # atom 2: TRP 3 HE3 &rst iat= 120, 65, r1= 2.49, r2= 2.99, r3= 4.39, r4= 4.89, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # atom 2: TRP 3 H &rst iat= 120, 46, r1= 1.85, r2= 2.35, r3= 3.75, r4= 4.25, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # atom 2: PHE 6 HB3 &rst iat= 120, 121, r1= 1.02, r2= 1.52, r3= 2.92, r4= 3.42, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # pseudoatom 2: PHE 6 HD1 &rst iat= 120, -1, igr2= 124, 132, 0, r1= 0.00, r2= 0.00, r3= 5.45, r4= 5.95, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # pseudoatom 2: PHE 6 HE1 &rst iat= 120, -1, igr2= 126, 130, 0, r1= 0.00, r2= 0.00, r3= 8.24, r4= 8.74, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB2 # atom 2: PHE 6 H &rst iat= 120, 116, r1= 1.53, r2= 2.03, r3= 3.43, r4= 3.93, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # atom 2: LYS 1 HA &rst iat= 121, 4, r1= 4.04, r2= 4.54, r3= 5.94, r4= 6.44, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # atom 2: LYS 1 H &rst iat= 121, 2, r1= 1.43, r2= 1.93, r3= 3.33, r4= 3.83, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # atom 2: LYS 2 H &rst iat= 121, 24, r1= 2.52, r2= 3.02, r3= 4.42, r4= 4.92, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # atom 2: TRP 3 HE3 &rst iat= 121, 65, r1= 3.18, r2= 3.68, r3= 5.08, r4= 5.58, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # atom 2: TRP 3 H &rst iat= 121, 46, r1= 2.34, r2= 2.84, r3= 4.24, r4= 4.74, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # pseudoatom 2: PHE 6 HD1 &rst iat= 121, -1, igr2= 124, 132, 0, r1= 0.00, r2= 0.00, r3= 5.61, r4= 6.11, rk2= 50, rk3= 50, &end # atom 1: PHE 6 HB3 # atom 2: PHE 6 H &rst iat= 121, 116, r1= 1.94, r2= 2.44, r3= 3.84, r4= 4.34, rk2= 50, rk3= 50, &end # pseudoatom 1: PHE 6 HD1 # atom 2: LYS 1 H &rst iat= -1, 2, igr1= 124, 132, 0, r1= 0.72, r2= 1.22, r3= 6.94, r4= 7.44, rk2= 50, rk3= 50, &end # pseudoatom 1: PHE 6 HD1 # atom 2: TRP 3 HE3 &rst iat= -1, 65, igr1= 124, 132, 0, r1= 0.00, r2= 0.18, r3= 5.90, r4= 6.40, rk2= 50, rk3= 50, &end # pseudoatom 1: PHE 6 HD1 # atom 2: PHE 6 H &rst iat= -1, 116, igr1= 124, 132, 0, r1= 0.00, r2= 0.19, r3= 5.91, r4= 6.41, rk2= 50, rk3= 50, &end # pseudoatom 1: PHE 6 HE1 # atom 2: PHE 6 H &rst iat= -1, 116, igr1= 126, 130, 0, r1= 2.93, r2= 3.43, r3= 9.15, r4= 9.65, rk2= 50, rk3= 50, &end # atom 1: PHE 6 H # atom 2: LYS 1 H &rst iat= 116, 2, r1= 2.66, r2= 3.16, r3= 4.56, r4= 5.06, rk2= 50, rk3= 50, &end # atom 1: PHE 6 H # atom 2: LYS 2 H &rst iat= 116, 24, r1= 3.26, r2= 3.76, r3= 5.16, r4= 5.66, rk2= 50, rk3= 50, &end #
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