FMO DATABASE

FMODB ID: K3873

Calculation Name: 1TC5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TC5

Chain ID: A

ChEMBL ID:

UniProt ID: P84066

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1999443.909979
FMO2-HF: Nuclear repulsion	1925522.650713
FMO2-HF: Total energy	-73921.259266
FMO2-MP2: Total energy	-74134.137344

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.14	-6.363	1.994	-3.388	-5.381	-0.018

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	THR	0	-0.034	0.008	3.241	-0.338	2.481	0.013	-1.280	-1.551	0.002
4	A	11	ILE	0	0.021	0.007	4.847	0.886	1.012	-0.001	-0.011	-0.114	0.000
5	A	12	ARG	1	0.804	0.874	8.316	2.506	2.506	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.003	-0.015	10.417	0.156	0.156	0.000	0.000	0.000	0.000
7	A	14	MET	0	-0.028	-0.007	13.786	0.035	0.035	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.026	-0.005	16.270	0.028	0.028	0.000	0.000	0.000	0.000
9	A	16	GLN	0	0.012	-0.007	19.240	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.037	-0.010	22.863	0.001	0.001	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.041	-0.006	25.977	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	19	ASP	-1	-0.873	-0.938	28.223	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	20	GLN	0	-0.024	-0.023	31.995	0.013	0.013	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.019	0.010	30.134	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	22	HIS	0	-0.009	-0.005	31.171	0.005	0.005	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.005	0.006	25.633	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	24	LEU	0	-0.065	-0.017	29.931	0.013	0.013	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.003	-0.003	28.961	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	26	ASN	0	0.077	0.035	30.580	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	27	ASN	0	0.016	0.001	29.713	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	28	VAL	0	-0.045	-0.025	32.580	0.002	0.002	0.000	0.000	0.000	0.000
22	A	29	ASP	-1	-0.918	-0.962	36.188	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	30	LYS	1	1.010	1.024	34.914	0.225	0.225	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.015	-0.023	32.940	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.015	0.007	30.015	0.019	0.019	0.000	0.000	0.000	0.000
26	A	33	ARG	1	0.813	0.882	32.022	0.163	0.163	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.013	0.004	29.664	0.002	0.002	0.000	0.000	0.000	0.000
28	A	35	GLY	0	0.000	0.001	31.667	0.003	0.003	0.000	0.000	0.000	0.000
29	A	36	ARG	1	0.917	0.949	30.884	0.107	0.107	0.000	0.000	0.000	0.000
30	A	37	GLY	0	0.020	0.005	28.050	0.009	0.009	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.013	-0.005	21.361	0.000	0.000	0.000	0.000	0.000	0.000
32	A	39	MET	0	-0.006	0.016	23.132	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.016	-0.012	17.566	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	41	TYR	0	-0.003	-0.004	18.102	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	42	ILE	0	0.016	0.010	13.427	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.035	-0.012	12.263	0.077	0.077	0.000	0.000	0.000	0.000
37	A	44	PHE	0	0.041	0.024	9.593	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.022	-0.025	6.792	0.477	0.477	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.022	-0.033	5.515	-0.706	-0.706	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.812	-0.902	2.649	-13.804	-11.560	0.364	-1.370	-1.238	-0.017
41	A	48	ARG	1	0.785	0.876	5.560	2.832	2.832	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.863	-0.924	6.419	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	50	SER	0	-0.053	0.004	2.519	0.345	0.599	1.364	-0.075	-1.542	0.001
44	A	51	DAL	0	0.038	0.004	2.646	-2.978	-2.051	0.244	-0.422	-0.748	-0.003
45	A	52	PRO	0	-0.007	-0.005	3.645	-2.042	-1.635	0.010	-0.230	-0.188	-0.001
46	A	53	ILE	0	-0.012	-0.011	6.015	0.259	0.259	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.027	0.013	7.396	0.133	0.133	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.744	-0.894	9.922	-0.428	-0.428	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.867	-0.933	11.467	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.014	-0.004	6.866	0.047	0.047	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.001	-0.008	8.878	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.907	0.946	11.243	0.083	0.083	0.000	0.000	0.000	0.000
53	A	60	HIS	0	0.013	0.024	9.111	0.013	0.013	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.008	-0.010	10.111	0.034	0.034	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.029	-0.012	11.895	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.069	0.034	15.074	0.021	0.021	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.022	0.003	12.083	0.033	0.033	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.034	-0.003	15.435	0.002	0.002	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.018	-0.014	17.417	0.016	0.016	0.000	0.000	0.000	0.000
60	A	67	HIS	0	0.016	0.011	17.868	0.021	0.021	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.067	-0.047	16.993	0.063	0.063	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.873	0.937	19.561	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	70	ILE	0	-0.036	-0.004	18.156	0.008	0.008	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.004	-0.018	21.014	0.004	0.004	0.000	0.000	0.000	0.000
65	A	72	THR	0	0.019	0.005	25.017	0.011	0.011	0.000	0.000	0.000	0.000
66	A	73	HIS	0	0.030	0.043	26.692	0.013	0.013	0.000	0.000	0.000	0.000
67	A	74	PHE	0	-0.004	-0.017	24.908	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	75	SER	0	-0.011	-0.009	30.874	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	PRO	0	-0.021	-0.012	34.017	0.008	0.008	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.866	-0.938	36.508	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.894	0.955	33.862	0.034	0.034	0.000	0.000	0.000	0.000
72	A	79	MET	0	-0.002	0.013	37.423	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.000	-0.007	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	ASN	0	-0.008	-0.004	32.103	0.008	0.008	0.000	0.000	0.000	0.000
75	A	82	GLN	0	-0.016	-0.010	29.235	0.003	0.003	0.000	0.000	0.000	0.000
76	A	83	PRO	0	-0.028	-0.027	24.508	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	84	GLN	0	0.050	0.049	26.165	0.009	0.009	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.038	-0.009	23.249	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.047	0.000	21.710	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.955	-0.956	23.280	0.015	0.015	0.000	0.000	0.000	0.000
81	A	88	GLU	-1	-0.841	-0.921	25.180	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	CYS	0	-0.066	-0.024	27.928	0.004	0.004	0.000	0.000	0.000	0.000
83	A	90	PRO	0	0.077	0.026	28.502	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.940	-0.969	29.569	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	92	MET	0	-0.061	0.002	28.197	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.689	-0.833	28.689	-0.185	-0.185	0.000	0.000	0.000	0.000
87	A	94	ILE	0	-0.014	-0.009	22.134	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.013	0.006	24.771	0.005	0.005	0.000	0.000	0.000	0.000
89	A	96	ILE	0	0.003	0.005	19.287	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	97	VAL	0	0.013	-0.010	20.851	0.025	0.025	0.000	0.000	0.000	0.000
91	A	98	PRO	0	-0.016	0.012	18.202	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.033	-0.036	17.302	0.083	0.083	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.073	0.025	14.933	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.002	-0.010	14.790	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.058	0.030	13.813	0.005	0.005	0.000	0.000	0.000	0.000
96	A	103	GLY	0	-0.001	0.007	11.913	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	104	GLY	0	-0.021	-0.015	12.641	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.921	0.965	10.687	1.927	1.927	0.000	0.000	0.000	0.000
99	A	106	VAL	0	0.055	0.027	16.009	0.059	0.059	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.974	0.990	18.648	0.555	0.555	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.008	-0.004	20.913	0.039	0.039	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.963	0.971	24.266	0.317	0.317	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.020	0.001	23.595	0.009	0.009	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.042	0.023	18.745	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.039	-0.007	14.280	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	113	PHE	0	0.064	0.007	15.425	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	114	HIS	0	0.021	0.008	13.242	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.010	-0.007	8.555	-0.386	-0.386	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.051	0.000	9.626	-0.562	-0.562	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.011	0.018	9.223	0.121	0.121	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.029	0.003	11.817	0.218	0.218	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.989	0.981	14.816	0.511	0.511	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.856	-0.933	17.597	-0.562	-0.562	0.000	0.000	0.000	0.000
114	A	121	VAL	0	-0.004	0.006	10.828	0.037	0.037	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.013	-0.004	13.906	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.021	-0.012	14.769	0.037	0.037	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.033	0.019	15.357	0.050	0.050	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.007	-0.001	10.035	0.028	0.028	0.000	0.000	0.000	0.000
119	A	126	TYR	0	-0.011	-0.025	14.188	0.038	0.038	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.918	-0.956	16.733	-0.352	-0.352	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.871	0.946	15.282	0.349	0.349	0.000	0.000	0.000	0.000
122	A	129	PHE	0	0.002	-0.015	13.820	0.046	0.046	0.000	0.000	0.000	0.000
123	A	130	CYS	0	-0.023	-0.021	16.301	0.060	0.060	0.000	0.000	0.000	0.000
124	A	131	HIS	0	-0.080	-0.040	19.983	0.064	0.064	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.007	-0.012	14.520	0.049	0.049	0.000	0.000	0.000	0.000
126	A	133	VAL	0	-0.008	0.008	18.352	0.043	0.043	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.915	0.946	20.709	0.347	0.347	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.000	0.013	22.213	0.029	0.029	0.000	0.000	0.000	0.000
129	A	136	ALA	0	-0.037	-0.018	21.017	0.026	0.026	0.000	0.000	0.000	0.000
130	A	137	ARG	1	0.767	0.870	23.136	0.170	0.170	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.001	0.019	25.964	0.008	0.008	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.019	-0.012	27.242	0.005	0.005	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.802	-0.896	29.091	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	141	GLU	-1	-0.794	-0.910	25.151	-0.226	-0.226	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.088	-0.041	29.944	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.961	0.972	33.353	0.107	0.107	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.019	0.019	29.313	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.874	-0.954	31.452	-0.234	-0.234	0.000	0.000	0.000	0.000
139	A	146	ALA	0	-0.003	-0.017	27.836	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.101	-0.069	26.701	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.022	0.013	28.255	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.043	-0.016	29.017	0.015	0.015	0.000	0.000	0.000	0.000
143	A	150	PRO	0	0.013	-0.004	32.594	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	ARG	1	0.875	0.949	31.606	0.169	0.169	0.000	0.000	0.000	0.000
145	A	152	SER	0	-0.005	0.007	36.708	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.943	-0.988	39.834	-0.130	-0.130	0.000	0.000	0.000	0.000
147	A	154	GLY	0	0.047	0.036	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.959	-0.982	39.567	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	156	ALA	0	-0.092	-0.035	38.046	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	157	PRO	0	-0.024	-0.018	36.156	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	LYS	1	0.918	0.979	39.471	0.126	0.126	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.054	0.029	39.899	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	160	GLU	-1	-0.917	-0.952	39.766	-0.163	-0.163	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.002	-0.007	41.541	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	TRP	0	0.050	0.020	37.149	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.056	-0.030	35.173	0.010	0.010	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.987	1.011	37.001	0.087	0.087	0.000	0.000	0.000	0.000
158	A	165	TYR	0	-0.038	-0.011	32.763	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	166	ASN	0	-0.081	-0.071	33.034	0.019	0.019	0.000	0.000	0.000	0.000
160	A	167	SER	0	0.076	0.046	30.273	0.002	0.002	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.792	0.895	29.751	0.168	0.168	0.000	0.000	0.000	0.000
162	A	169	VAL	0	0.038	0.011	23.477	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.039	-0.006	26.391	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.006	-0.005	23.079	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	172	GLY	0	0.056	0.030	23.791	0.030	0.030	0.000	0.000	0.000	0.000
166	A	173	THR	0	0.009	0.020	24.224	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.038	0.019	17.765	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.040	-0.017	22.336	0.034	0.034	0.000	0.000	0.000	0.000
169	A	176	ASN	0	-0.060	-0.025	23.746	0.051	0.051	0.000	0.000	0.000	0.000
170	A	177	ARG	1	0.946	0.978	25.210	0.289	0.289	0.000	0.000	0.000	0.000
171	A	178	GLN	0	0.017	-0.007	23.188	0.041	0.041	0.000	0.000	0.000	0.000
172	A	179	GLY	0	-0.035	-0.014	26.649	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.020	0.007	26.199	0.001	0.001	0.000	0.000	0.000	0.000
174	A	181	ARG	1	0.917	0.969	29.906	0.231	0.231	0.000	0.000	0.000	0.000
175	A	182	PHE	0	0.019	-0.007	26.549	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.896	-0.933	30.632	-0.181	-0.181	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.026	-0.045	28.471	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.867	-0.922	31.024	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.001	-0.011	29.702	0.012	0.012	0.000	0.000	0.000	0.000
180	A	187	PRO	0	-0.055	-0.013	25.211	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.037	0.019	24.124	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.020	0.001	19.369	0.013	0.013	0.000	0.000	0.000	0.000
183	A	190	HIS	1	0.870	0.951	16.903	0.259	0.259	0.000	0.000	0.000	0.000
184	A	191	MET	0	-0.012	0.000	10.782	-0.093	-0.093	0.000	0.000	0.000	0.000
185	A	192	PHE	0	0.005	0.003	11.380	0.125	0.125	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.758	-0.848	6.006	-2.642	-2.642	0.000	0.000	0.000	0.000
187	A	194	ILE	0	0.006	0.000	5.658	-0.163	-0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)