FMO DATABASE

FMODB ID: 4L84N

Calculation Name: 4HQB-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HQB

Chain ID: D

ChEMBL ID:

UniProt ID: Q9RY80

Base Structure: X-ray

Registration Date: 2025-07-08

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-866539.336754
FMO2-HF: Nuclear repulsion	823276.705834
FMO2-HF: Total energy	-43262.630921
FMO2-MP2: Total energy	-43391.31548

3D Structure Molmil

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(D:1:MET)

Summations of interaction energy for fragment #1(D:1:MET)

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.
-1.925	1.931	0.45	-1.746	-2.562	-0.007

Interaction energy analysis for fragmet #1(D:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.146 / q_NPA : 0.052

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].
4	D	2	LEU	0	-0.091	0.098	3.615	-0.049	0.517	0.019	-0.223	-0.362	0.000
5	D	3	GLN	0	0.062	-0.113	3.880	-2.350	-0.546	-0.012	-1.095	-0.698	0.005
6	D	3	GLN	0	-0.069	0.076	5.577	0.275	0.275	0.000	0.000	0.000	0.000
7	D	4	ILE	0	0.057	-0.085	6.975	0.197	0.197	0.000	0.000	0.000	0.000
8	D	4	ILE	0	-0.083	0.104	9.454	0.031	0.031	0.000	0.000	0.000	0.000
9	D	5	GLU	0	0.095	-0.141	10.594	-0.041	-0.041	0.000	0.000	0.000	0.000
10	D	5	GLU	-1	-0.873	-0.746	13.456	-0.739	-0.739	0.000	0.000	0.000	0.000
11	D	6	PHE	0	0.007	-0.077	13.680	0.050	0.050	0.000	0.000	0.000	0.000
12	D	6	PHE	0	-0.031	0.093	12.703	0.015	0.015	0.000	0.000	0.000	0.000
13	D	7	ILE	0	0.114	-0.080	16.468	-0.027	-0.027	0.000	0.000	0.000	0.000
14	D	7	ILE	0	-0.116	0.106	19.812	0.005	0.005	0.000	0.000	0.000	0.000
15	D	8	THR	0	0.080	-0.063	20.056	0.007	0.007	0.000	0.000	0.000	0.000
16	D	8	THR	0	-0.050	0.051	19.004	0.005	0.005	0.000	0.000	0.000	0.000
17	D	9	ASP	0	0.085	-0.068	21.100	0.007	0.007	0.000	0.000	0.000	0.000
18	D	9	ASP	-1	-0.842	-0.797	23.265	-0.266	-0.266	0.000	0.000	0.000	0.000
19	D	10	LEU	0	-0.024	-0.151	24.405	0.016	0.016	0.000	0.000	0.000	0.000
20	D	10	LEU	0	-0.062	0.111	24.640	-0.001	-0.001	0.000	0.000	0.000	0.000
21	D	11	GLY	0	0.001	-0.103	24.340	0.010	0.010	0.000	0.000	0.000	0.000
22	D	12	ALA	0	0.116	0.018	21.951	-0.004	-0.004	0.000	0.000	0.000	0.000
23	D	12	ALA	0	-0.074	0.099	21.412	0.001	0.001	0.000	0.000	0.000	0.000
24	D	13	ARG	0	0.057	-0.102	19.011	-0.005	-0.005	0.000	0.000	0.000	0.000
25	D	13	ARG	1	0.760	0.976	17.280	0.574	0.574	0.000	0.000	0.000	0.000
26	D	14	VAL	0	0.058	-0.115	15.867	0.008	0.008	0.000	0.000	0.000	0.000
27	D	14	VAL	0	-0.073	0.111	14.344	0.009	0.009	0.000	0.000	0.000	0.000
28	D	15	THR	0	0.039	-0.087	11.838	0.036	0.036	0.000	0.000	0.000	0.000
29	D	15	THR	0	0.004	0.088	9.784	0.033	0.033	0.000	0.000	0.000	0.000
30	D	16	VAL	0	0.016	-0.098	10.027	0.036	0.036	0.000	0.000	0.000	0.000
31	D	16	VAL	0	-0.071	0.103	9.490	0.044	0.044	0.000	0.000	0.000	0.000
32	D	17	ASN	0	0.135	-0.068	5.770	-0.131	-0.138	-0.002	0.000	0.009	0.000
33	D	17	ASN	0	-0.081	0.071	4.826	0.142	0.178	-0.001	-0.005	-0.030	0.000
34	D	18	VAL	0	0.072	-0.109	4.631	0.697	0.762	-0.002	-0.005	-0.058	0.000
35	D	18	VAL	0	-0.093	0.109	5.264	0.060	0.060	0.000	0.000	0.000	0.000
36	D	19	GLU	0	0.093	-0.085	3.043	-2.003	-1.815	0.236	0.266	-0.690	-0.006
37	D	19	GLU	-1	-0.885	-0.796	5.284	0.304	0.304	0.000	0.000	0.000	0.000
38	D	20	HIS	0	0.105	-0.095	3.058	2.085	3.317	0.214	-0.681	-0.765	-0.006
39	D	20	HIS	0	-0.121	0.055	5.568	-0.022	-0.022	0.000	0.000	0.000	0.000
40	D	21	GLU	0	0.135	-0.108	4.778	-0.576	-0.604	-0.002	-0.003	0.032	0.000
41	D	21	GLU	-1	-0.987	-0.814	6.474	-0.442	-0.442	0.000	0.000	0.000	0.000
42	D	22	SER	0	0.026	-0.100	6.849	-0.183	-0.183	0.000	0.000	0.000	0.000
43	D	22	SER	0	-0.044	0.086	9.854	0.115	0.115	0.000	0.000	0.000	0.000
44	D	23	ARG	0	0.013	-0.099	8.409	-0.017	-0.017	0.000	0.000	0.000	0.000
45	D	23	ARG	1	0.836	1.032	8.471	-0.522	-0.522	0.000	0.000	0.000	0.000
46	D	24	LEU	0	0.124	-0.089	9.137	-0.060	-0.060	0.000	0.000	0.000	0.000
47	D	24	LEU	0	-0.047	0.130	8.317	-0.016	-0.016	0.000	0.000	0.000	0.000
48	D	25	LEU	0	0.045	-0.112	9.800	-0.067	-0.067	0.000	0.000	0.000	0.000
49	D	25	LEU	0	-0.059	0.090	13.603	0.017	0.017	0.000	0.000	0.000	0.000
50	D	26	ASP	0	0.109	-0.095	12.873	-0.032	-0.032	0.000	0.000	0.000	0.000
51	D	26	ASP	-1	-0.946	-0.822	12.768	-0.038	-0.038	0.000	0.000	0.000	0.000
52	D	27	VAL	0	0.078	-0.104	11.081	0.075	0.075	0.000	0.000	0.000	0.000
53	D	27	VAL	0	-0.075	0.112	9.230	-0.016	-0.016	0.000	0.000	0.000	0.000
54	D	28	GLN	0	0.089	-0.110	12.496	-0.030	-0.030	0.000	0.000	0.000	0.000
55	D	28	GLN	0	-0.089	0.068	13.530	-0.021	-0.021	0.000	0.000	0.000	0.000
56	D	29	ARG	0	0.078	-0.089	15.116	0.004	0.004	0.000	0.000	0.000	0.000
57	D	29	ARG	1	0.693	0.964	16.901	0.133	0.133	0.000	0.000	0.000	0.000
58	D	30	HIS	0	0.061	-0.082	15.724	0.043	0.043	0.000	0.000	0.000	0.000
59	D	30	HIS	0	-0.143	0.059	14.936	0.040	0.040	0.000	0.000	0.000	0.000
60	D	31	TYR	0	0.028	-0.115	16.126	0.049	0.049	0.000	0.000	0.000	0.000
61	D	31	TYR	0	-0.056	0.109	12.738	0.009	0.009	0.000	0.000	0.000	0.000
62	D	32	GLY	0	0.063	-0.069	17.706	0.016	0.016	0.000	0.000	0.000	0.000
63	D	33	ARG	0	0.067	-0.006	19.893	0.021	0.021	0.000	0.000	0.000	0.000
64	D	33	ARG	1	0.848	1.063	18.634	0.174	0.174	0.000	0.000	0.000	0.000
65	D	34	LEU	0	-0.037	-0.138	21.327	0.034	0.034	0.000	0.000	0.000	0.000
66	D	34	LEU	0	-0.051	0.116	19.718	0.000	0.000	0.000	0.000	0.000	0.000
67	D	35	GLY	0	-0.022	-0.119	22.906	0.004	0.004	0.000	0.000	0.000	0.000
68	D	36	TRP	0	0.023	-0.008	19.483	0.012	0.012	0.000	0.000	0.000	0.000
69	D	36	TRP	0	-0.091	0.071	15.872	-0.026	-0.026	0.000	0.000	0.000	0.000
70	D	37	THR	0	0.035	-0.082	20.230	0.004	0.004	0.000	0.000	0.000	0.000
71	D	37	THR	0	-0.029	0.098	21.755	0.012	0.012	0.000	0.000	0.000	0.000
72	D	38	SER	0	0.046	-0.093	16.458	-0.014	-0.014	0.000	0.000	0.000	0.000
73	D	38	SER	0	-0.057	0.072	15.273	-0.018	-0.018	0.000	0.000	0.000	0.000
74	D	39	GLY	0	-0.021	-0.098	17.810	0.024	0.024	0.000	0.000	0.000	0.000
75	D	40	GLU	0	0.071	0.004	19.584	0.006	0.006	0.000	0.000	0.000	0.000
76	D	40	GLU	-1	-0.980	-0.857	22.930	-0.319	-0.319	0.000	0.000	0.000	0.000
77	D	41	ILE	0	0.061	-0.113	23.383	-0.009	-0.009	0.000	0.000	0.000	0.000
78	D	41	ILE	0	-0.094	0.103	26.481	0.002	0.002	0.000	0.000	0.000	0.000
79	D	42	PRO	0	-0.011	-0.097	24.354	0.004	0.004	0.000	0.000	0.000	0.000
80	D	43	SER	0	0.025	0.014	26.898	0.013	0.013	0.000	0.000	0.000	0.000
81	D	43	SER	0	-0.036	0.085	30.254	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	44	GLY	0	0.054	-0.082	30.484	0.010	0.010	0.000	0.000	0.000	0.000
83	D	45	GLY	0	-0.037	-0.018	29.554	0.015	0.015	0.000	0.000	0.000	0.000
84	D	46	TYR	0	0.062	0.005	25.718	-0.005	-0.005	0.000	0.000	0.000	0.000
85	D	46	TYR	0	-0.047	0.082	22.213	0.008	0.008	0.000	0.000	0.000	0.000
86	D	47	GLN	0	0.098	-0.098	26.075	0.014	0.014	0.000	0.000	0.000	0.000
87	D	47	GLN	0	-0.106	0.099	27.474	0.001	0.001	0.000	0.000	0.000	0.000
88	D	48	PHE	0	-0.029	-0.127	25.942	-0.012	-0.012	0.000	0.000	0.000	0.000
89	D	48	PHE	0	-0.034	0.117	22.577	0.000	0.000	0.000	0.000	0.000	0.000
90	D	49	PRO	0	0.048	-0.092	26.133	0.005	0.005	0.000	0.000	0.000	0.000
91	D	50	ILE	0	0.077	0.009	29.279	-0.005	-0.005	0.000	0.000	0.000	0.000
92	D	50	ILE	0	-0.095	0.093	33.599	0.000	0.000	0.000	0.000	0.000	0.000
93	D	51	GLU	0	0.067	-0.114	31.382	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	51	GLU	-1	-0.839	-0.771	30.451	-0.039	-0.039	0.000	0.000	0.000	0.000
95	D	52	ASN	0	0.042	-0.061	27.523	0.010	0.010	0.000	0.000	0.000	0.000
96	D	52	ASN	0	-0.047	0.071	25.255	-0.002	-0.002	0.000	0.000	0.000	0.000
97	D	53	GLU	0	0.119	-0.079	28.792	-0.005	-0.005	0.000	0.000	0.000	0.000
98	D	53	GLU	-1	-0.809	-0.730	31.761	-0.080	-0.080	0.000	0.000	0.000	0.000
99	D	54	ALA	0	0.063	-0.109	30.943	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	54	ALA	0	-0.080	0.104	32.248	0.002	0.002	0.000	0.000	0.000	0.000
101	D	55	ASP	0	0.000	-0.118	29.164	-0.005	-0.005	0.000	0.000	0.000	0.000
102	D	55	ASP	-1	-0.837	-0.793	28.273	-0.053	-0.053	0.000	0.000	0.000	0.000
103	D	56	PHE	0	0.175	-0.073	25.704	0.004	0.004	0.000	0.000	0.000	0.000
104	D	56	PHE	0	-0.115	0.074	23.018	0.000	0.000	0.000	0.000	0.000	0.000
105	D	57	ASP	0	0.091	-0.107	22.443	0.005	0.005	0.000	0.000	0.000	0.000
106	D	57	ASP	-1	-0.844	-0.727	21.045	-0.154	-0.154	0.000	0.000	0.000	0.000
107	D	58	TRP	0	0.074	-0.100	22.455	-0.024	-0.024	0.000	0.000	0.000	0.000
108	D	58	TRP	0	-0.113	0.073	26.075	-0.004	-0.004	0.000	0.000	0.000	0.000
109	D	59	SER	0	0.051	-0.080	21.549	-0.017	-0.017	0.000	0.000	0.000	0.000
110	D	59	SER	0	-0.064	0.044	20.823	-0.003	-0.003	0.000	0.000	0.000	0.000
111	D	60	LEU	0	0.052	-0.102	18.411	-0.038	-0.038	0.000	0.000	0.000	0.000
112	D	60	LEU	0	-0.086	0.102	17.094	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	61	ILE	0	-0.017	-0.100	18.724	-0.052	-0.052	0.000	0.000	0.000	0.000
114	D	61	ILE	0	-0.064	0.094	20.983	0.006	0.006	0.000	0.000	0.000	0.000
115	D	62	GLY	0	0.082	-0.084	21.068	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	63	ALA	0	0.064	-0.003	22.218	0.007	0.007	0.000	0.000	0.000	0.000
117	D	63	ALA	0	-0.103	0.070	25.671	0.002	0.002	0.000	0.000	0.000	0.000
118	D	64	ARG	0	0.039	-0.091	25.206	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	64	ARG	1	0.913	1.078	27.350	0.144	0.144	0.000	0.000	0.000	0.000
120	D	65	LYS	0	0.113	-0.071	27.983	-0.003	-0.003	0.000	0.000	0.000	0.000
121	D	65	LYS	1	0.801	1.035	29.913	0.088	0.088	0.000	0.000	0.000	0.000
122	D	66	TRP	0	0.003	-0.118	30.937	0.000	0.000	0.000	0.000	0.000	0.000
123	D	66	TRP	0	-0.036	0.088	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	67	LYS	0	0.075	-0.082	34.332	-0.003	-0.003	0.000	0.000	0.000	0.000
125	D	67	LYS	1	0.755	1.007	36.675	0.061	0.061	0.000	0.000	0.000	0.000
126	D	68	SER	0	0.054	-0.084	37.554	0.001	0.001	0.000	0.000	0.000	0.000
127	D	68	SER	0	-0.051	0.066	41.395	0.001	0.001	0.000	0.000	0.000	0.000
128	D	69	PRO	0	-0.064	-0.110	41.020	0.001	0.001	0.000	0.000	0.000	0.000
129	D	70	GLU	0	0.077	0.002	43.270	0.003	0.003	0.000	0.000	0.000	0.000
130	D	70	GLU	-1	-0.981	-0.854	45.538	-0.048	-0.048	0.000	0.000	0.000	0.000
131	D	71	GLY	0	-0.019	-0.109	43.465	0.001	0.001	0.000	0.000	0.000	0.000
132	D	72	GLU	0	0.072	0.002	41.641	0.000	0.000	0.000	0.000	0.000	0.000
133	D	72	GLU	-1	-0.958	-0.845	40.206	-0.077	-0.077	0.000	0.000	0.000	0.000
134	D	73	GLU	0	0.094	-0.107	37.552	0.000	0.000	0.000	0.000	0.000	0.000
135	D	73	GLU	-1	-0.955	-0.834	35.779	-0.067	-0.067	0.000	0.000	0.000	0.000
136	D	74	LEU	0	0.054	-0.113	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	74	LEU	0	-0.093	0.105	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	75	VAL	0	0.131	-0.099	31.196	0.004	0.004	0.000	0.000	0.000	0.000
139	D	75	VAL	0	-0.105	0.106	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	76	ILE	0	0.048	-0.106	30.689	0.002	0.002	0.000	0.000	0.000	0.000
141	D	76	ILE	0	-0.105	0.093	30.550	0.001	0.001	0.000	0.000	0.000	0.000
142	D	77	HIS	0	0.135	-0.096	27.591	-0.006	-0.006	0.000	0.000	0.000	0.000
143	D	77	HIS	0	-0.053	0.103	23.991	0.018	0.018	0.000	0.000	0.000	0.000
144	D	78	ARG	0	0.090	-0.088	27.012	0.012	0.012	0.000	0.000	0.000	0.000
145	D	78	ARG	1	0.750	1.020	22.416	0.312	0.312	0.000	0.000	0.000	0.000
146	D	79	GLY	0	0.042	-0.096	28.219	0.006	0.006	0.000	0.000	0.000	0.000
147	D	80	HIS	0	0.020	-0.001	31.366	0.013	0.013	0.000	0.000	0.000	0.000
148	D	80	HIS	0	-0.135	0.054	31.646	0.007	0.007	0.000	0.000	0.000	0.000
149	D	81	ALA	0	0.162	-0.085	32.410	-0.008	-0.008	0.000	0.000	0.000	0.000
150	D	81	ALA	0	-0.066	0.111	35.814	0.002	0.002	0.000	0.000	0.000	0.000
151	D	82	TYR	0	-0.024	-0.139	33.574	0.004	0.004	0.000	0.000	0.000	0.000
152	D	82	TYR	0	-0.115	0.100	30.377	0.000	0.000	0.000	0.000	0.000	0.000
153	D	83	ARG	0	0.133	-0.055	34.904	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	83	ARG	1	0.929	1.094	39.045	0.089	0.089	0.000	0.000	0.000	0.000
155	D	84	ARG	0	-0.107	-0.175	36.358	0.001	0.001	0.000	0.000	0.000	0.000
156	D	84	ARG	1	0.901	0.940	35.487	0.074	0.074	0.000	0.000	0.000	0.000
157	D	101	ILE	0	0.102	0.034	35.809	0.001	0.001	0.000	0.000	0.000	0.000
158	D	101	ILE	0	-0.111	0.080	34.496	0.001	0.001	0.000	0.000	0.000	0.000
159	D	102	LYS	0	0.110	-0.105	34.089	-0.005	-0.005	0.000	0.000	0.000	0.000
160	D	102	LYS	1	0.865	1.072	34.495	0.103	0.103	0.000	0.000	0.000	0.000
161	D	103	TYR	0	0.115	-0.068	32.825	0.010	0.010	0.000	0.000	0.000	0.000
162	D	103	TYR	0	-0.101	0.067	31.930	-0.002	-0.002	0.000	0.000	0.000	0.000
163	D	104	SER	0	-0.027	-0.082	33.434	-0.012	-0.012	0.000	0.000	0.000	0.000
164	D	104	SER	0	-0.011	0.054	35.931	0.003	0.003	0.000	0.000	0.000	0.000
165	D	105	ARG	0	0.035	-0.107	35.796	0.007	0.007	0.000	0.000	0.000	0.000
166	D	105	ARG	1	0.859	1.062	32.467	0.152	0.152	0.000	0.000	0.000	0.000
167	D	106	GLY	0	0.026	-0.078	37.823	0.001	0.001	0.000	0.000	0.000	0.000
168	D	107	ALA	0	-0.062	-0.036	38.379	-0.004	-0.004	0.000	0.000	0.000	0.000
169	D	107	ALA	0	0.103	0.057	37.587	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	126	VAL	0	0.134	0.015	35.349	0.003	0.003	0.000	0.000	0.000	0.000
171	D	126	VAL	0	-0.090	0.108	33.213	0.000	0.000	0.000	0.000	0.000	0.000
172	D	127	SER	0	-0.054	-0.162	33.219	0.005	0.005	0.000	0.000	0.000	0.000
173	D	127	SER	0	0.010	0.068	32.343	0.004	0.004	0.000	0.000	0.000	0.000
174	D	128	LEU	0	0.090	-0.065	29.807	-0.009	-0.009	0.000	0.000	0.000	0.000
175	D	128	LEU	0	-0.102	0.099	26.902	0.002	0.002	0.000	0.000	0.000	0.000
176	D	129	ALA	0	0.084	-0.106	28.527	-0.015	-0.015	0.000	0.000	0.000	0.000
177	D	129	ALA	0	-0.054	0.103	27.964	0.000	0.000	0.000	0.000	0.000	0.000
178	D	130	ILE	0	-0.005	-0.112	29.720	0.010	0.010	0.000	0.000	0.000	0.000
179	D	130	ILE	0	-0.055	0.106	31.487	0.002	0.002	0.000	0.000	0.000	0.000
180	D	131	PHE	0	0.073	-0.086	29.954	-0.009	-0.009	0.000	0.000	0.000	0.000
181	D	131	PHE	0	-0.112	0.114	27.618	0.001	0.001	0.000	0.000	0.000	0.000
182	D	132	ARG	0	0.137	-0.140	31.542	0.010	0.010	0.000	0.000	0.000	0.000
183	D	132	ARG	1	0.865	1.085	33.607	0.072	0.072	0.000	0.000	0.000	0.000
184	D	133	GLY	0	-0.001	-0.077	32.122	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	134	GLY	0	0.059	0.014	29.827	-0.003	-0.003	0.000	0.000	0.000	0.000
186	D	135	LYS	0	0.134	0.002	28.721	0.006	0.006	0.000	0.000	0.000	0.000
187	D	135	LYS	1	0.792	1.028	28.688	0.032	0.032	0.000	0.000	0.000	0.000
188	D	136	ARG	0	0.076	-0.117	27.329	-0.012	-0.012	0.000	0.000	0.000	0.000
189	D	136	ARG	1	0.709	0.980	27.187	0.043	0.043	0.000	0.000	0.000	0.000
190	D	137	GLN	0	0.008	-0.111	23.391	0.014	0.014	0.000	0.000	0.000	0.000
191	D	137	GLN	0	-0.109	0.094	22.313	-0.011	-0.011	0.000	0.000	0.000	0.000
192	D	138	GLU	0	0.163	-0.095	23.470	-0.020	-0.020	0.000	0.000	0.000	0.000
193	D	138	GLU	-1	-0.924	-0.793	22.874	-0.019	-0.019	0.000	0.000	0.000	0.000
194	D	139	ARG	0	0.086	-0.076	18.863	0.004	0.004	0.000	0.000	0.000	0.000
195	D	139	ARG	1	0.815	1.015	17.129	0.127	0.127	0.000	0.000	0.000	0.000
196	D	140	TYR	0	0.020	-0.111	19.498	-0.016	-0.016	0.000	0.000	0.000	0.000
197	D	140	TYR	0	-0.030	0.086	18.783	-0.003	-0.003	0.000	0.000	0.000	0.000
198	D	141	ALA	0	0.119	-0.067	21.660	-0.019	-0.019	0.000	0.000	0.000	0.000
199	D	141	ALA	0	-0.028	0.130	24.244	0.003	0.003	0.000	0.000	0.000	0.000
200	D	142	VAL	0	0.033	-0.131	22.288	-0.010	-0.010	0.000	0.000	0.000	0.000
201	D	142	VAL	0	-0.099	0.118	24.508	0.000	0.000	0.000	0.000	0.000	0.000
202	D	143	PRO	0	-0.048	-0.103	19.977	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:MET)