FMO DATABASE

FMODB ID: NZ1QQ

Calculation Name: 5C8J-J-Xray540

Preferred Name:

Target Type:

Ligand Name: dodecyl-beta-d-maltoside

ligand 3-letter code: LMT

PDB ID: 5C8J

Chain ID: J

ChEMBL ID:

UniProt ID: Q57904

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptHSide
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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1052182.452776
FMO2-HF: Nuclear repulsion	999959.64404
FMO2-HF: Total energy	-52222.808736
FMO2-MP2: Total energy	-52378.680613

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(J:5:ILE)

Summations of interaction energy for fragment #1(J:5:ILE)

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.
-10.323	-6.479	1.725	-2.605	-2.966	0.017

Interaction energy analysis for fragmet #1(J:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.144 / q_NPA : 0.041

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	J	6	PHE	0	-0.063	0.106	4.406	-1.219	-0.862	0.000	-0.112	-0.245	0.000
5	J	7	ASP	0	0.144	-0.086	3.206	-1.393	0.389	0.013	-0.897	-0.899	0.003
6	J	7	ASP	-1	-0.932	-0.815	3.964	2.414	2.560	0.001	-0.053	-0.095	0.000
7	J	8	ILE	0	0.055	-0.084	3.453	-4.151	-3.164	0.028	-0.533	-0.482	0.005
8	J	8	ILE	0	-0.048	0.126	2.520	-0.723	-0.252	1.684	-0.975	-1.180	0.009
9	J	9	TYR	0	0.100	-0.081	4.393	-1.249	-1.148	-0.001	-0.035	-0.065	0.000
10	J	9	TYR	0	-0.109	0.062	4.938	-0.200	-0.200	0.000	0.000	0.000	0.000
11	J	10	TYR	0	0.051	-0.076	6.197	-0.415	-0.415	0.000	0.000	0.000	0.000
12	J	10	TYR	0	-0.086	0.078	8.061	-0.236	-0.236	0.000	0.000	0.000	0.000
13	J	11	LYS	0	0.168	-0.066	8.295	-0.360	-0.360	0.000	0.000	0.000	0.000
14	J	11	LYS	1	0.780	1.015	7.527	-2.849	-2.849	0.000	0.000	0.000	0.000
15	J	12	THR	0	-0.007	-0.103	9.086	-0.287	-0.287	0.000	0.000	0.000	0.000
16	J	12	THR	0	-0.064	0.037	8.256	-0.042	-0.042	0.000	0.000	0.000	0.000
17	J	13	LEU	0	0.027	-0.122	10.445	-0.147	-0.147	0.000	0.000	0.000	0.000
18	J	13	LEU	0	-0.037	0.123	10.457	-0.028	-0.028	0.000	0.000	0.000	0.000
19	J	14	ASP	0	0.071	-0.093	12.150	-0.160	-0.160	0.000	0.000	0.000	0.000
20	J	14	ASP	-1	-0.879	-0.806	12.208	0.640	0.640	0.000	0.000	0.000	0.000
21	J	15	ALA	0	0.095	-0.112	14.027	-0.144	-0.144	0.000	0.000	0.000	0.000
22	J	15	ALA	0	-0.066	0.119	14.987	0.019	0.019	0.000	0.000	0.000	0.000
23	J	16	ILE	0	0.057	-0.097	15.523	-0.061	-0.061	0.000	0.000	0.000	0.000
24	J	16	ILE	0	-0.105	0.087	14.562	-0.006	-0.006	0.000	0.000	0.000	0.000
25	J	17	PHE	0	0.064	-0.103	16.754	-0.054	-0.054	0.000	0.000	0.000	0.000
26	J	17	PHE	0	-0.067	0.091	16.034	-0.021	-0.021	0.000	0.000	0.000	0.000
27	J	18	MET	0	0.137	-0.092	18.161	-0.068	-0.068	0.000	0.000	0.000	0.000
28	J	18	MET	0	-0.098	0.121	17.641	-0.015	-0.015	0.000	0.000	0.000	0.000
29	J	19	PRO	0	-0.038	-0.141	19.836	-0.045	-0.045	0.000	0.000	0.000	0.000
30	J	20	ILE	0	0.049	0.001	22.288	-0.023	-0.023	0.000	0.000	0.000	0.000
31	J	20	ILE	0	-0.086	0.107	20.806	-0.002	-0.002	0.000	0.000	0.000	0.000
32	J	21	ILE	0	0.043	-0.096	21.091	-0.034	-0.034	0.000	0.000	0.000	0.000
33	J	21	ILE	0	-0.107	0.082	18.063	-0.004	-0.004	0.000	0.000	0.000	0.000
34	J	22	LYS	0	0.154	-0.081	22.522	-0.026	-0.026	0.000	0.000	0.000	0.000
35	J	22	LYS	1	0.846	1.046	22.947	-0.256	-0.256	0.000	0.000	0.000	0.000
36	J	23	VAL	0	0.036	-0.091	24.896	-0.017	-0.017	0.000	0.000	0.000	0.000
37	J	23	VAL	0	-0.100	0.093	27.271	0.001	0.001	0.000	0.000	0.000	0.000
38	J	24	LEU	0	0.101	-0.093	26.434	-0.015	-0.015	0.000	0.000	0.000	0.000
39	J	24	LEU	0	-0.078	0.110	25.258	0.000	0.000	0.000	0.000	0.000	0.000
40	J	25	HIS	0	0.152	-0.066	26.628	0.002	0.002	0.000	0.000	0.000	0.000
41	J	25	HIS	0	-0.121	0.093	29.575	0.003	0.003	0.000	0.000	0.000	0.000
42	J	26	PRO	0	0.055	-0.080	24.170	-0.001	-0.001	0.000	0.000	0.000	0.000
43	J	27	ALA	0	0.147	0.007	25.400	-0.011	-0.011	0.000	0.000	0.000	0.000
44	J	27	ALA	0	-0.118	0.085	29.585	-0.001	-0.001	0.000	0.000	0.000	0.000
45	J	28	LEU	0	-0.017	-0.135	27.712	-0.012	-0.012	0.000	0.000	0.000	0.000
46	J	28	LEU	0	-0.050	0.114	29.030	0.001	0.001	0.000	0.000	0.000	0.000
47	J	29	ALA	0	0.142	-0.086	23.994	-0.001	-0.001	0.000	0.000	0.000	0.000
48	J	29	ALA	0	-0.049	0.117	23.048	0.003	0.003	0.000	0.000	0.000	0.000
49	J	30	ILE	0	0.019	-0.125	22.746	0.011	0.011	0.000	0.000	0.000	0.000
50	J	30	ILE	0	-0.086	0.099	21.199	-0.004	-0.004	0.000	0.000	0.000	0.000
51	J	31	LEU	0	0.144	-0.066	23.806	-0.012	-0.012	0.000	0.000	0.000	0.000
52	J	31	LEU	0	-0.091	0.099	28.211	0.000	0.000	0.000	0.000	0.000	0.000
53	J	32	ILE	0	0.037	-0.107	25.783	-0.012	-0.012	0.000	0.000	0.000	0.000
54	J	32	ILE	0	-0.084	0.102	23.893	0.002	0.002	0.000	0.000	0.000	0.000
55	J	33	ILE	0	0.131	-0.093	21.068	0.003	0.003	0.000	0.000	0.000	0.000
56	J	33	ILE	0	-0.067	0.101	18.982	0.001	0.001	0.000	0.000	0.000	0.000
57	J	34	ALA	0	0.076	-0.107	21.847	-0.010	-0.010	0.000	0.000	0.000	0.000
58	J	34	ALA	0	-0.085	0.094	23.920	-0.003	-0.003	0.000	0.000	0.000	0.000
59	J	35	ILE	0	0.108	-0.085	23.824	-0.015	-0.015	0.000	0.000	0.000	0.000
60	J	35	ILE	0	-0.074	0.103	27.663	0.001	0.001	0.000	0.000	0.000	0.000
61	J	36	ILE	0	0.052	-0.095	23.963	-0.009	-0.009	0.000	0.000	0.000	0.000
62	J	36	ILE	0	-0.094	0.102	22.037	0.003	0.003	0.000	0.000	0.000	0.000
63	J	37	VAL	0	0.103	-0.135	21.114	0.006	0.006	0.000	0.000	0.000	0.000
64	J	37	VAL	0	-0.065	0.125	19.143	-0.004	-0.004	0.000	0.000	0.000	0.000
65	J	38	SER	0	0.015	-0.105	22.371	-0.018	-0.018	0.000	0.000	0.000	0.000
66	J	38	SER	0	-0.037	0.072	26.163	-0.001	-0.001	0.000	0.000	0.000	0.000
67	J	39	LEU	0	-0.023	-0.126	25.588	-0.013	-0.013	0.000	0.000	0.000	0.000
68	J	39	LEU	0	-0.035	0.124	27.308	0.002	0.002	0.000	0.000	0.000	0.000
69	J	40	ILE	0	0.088	-0.079	22.949	0.002	0.002	0.000	0.000	0.000	0.000
70	J	40	ILE	0	-0.082	0.088	21.011	0.002	0.002	0.000	0.000	0.000	0.000
71	J	41	ILE	0	0.032	-0.109	24.084	0.002	0.002	0.000	0.000	0.000	0.000
72	J	41	ILE	0	-0.107	0.101	21.012	-0.005	-0.005	0.000	0.000	0.000	0.000
73	J	42	ASN	0	0.130	-0.067	24.651	-0.010	-0.010	0.000	0.000	0.000	0.000
74	J	42	ASN	0	-0.124	0.046	28.664	-0.009	-0.009	0.000	0.000	0.000	0.000
75	J	43	ILE	0	0.038	-0.072	27.938	-0.004	-0.004	0.000	0.000	0.000	0.000
76	J	43	ILE	0	-0.075	0.075	28.608	0.002	0.002	0.000	0.000	0.000	0.000
77	J	44	ALA	0	0.118	-0.078	25.147	0.000	0.000	0.000	0.000	0.000	0.000
78	J	44	ALA	0	-0.097	0.092	24.307	0.003	0.003	0.000	0.000	0.000	0.000
79	J	45	THR	0	-0.175	-0.186	24.677	0.001	0.001	0.000	0.000	0.000	0.000
80	J	45	THR	0	0.042	0.031	22.585	-0.005	-0.005	0.000	0.000	0.000	0.000
81	J	102	PRO	0	0.076	0.002	22.843	-0.007	-0.007	0.000	0.000	0.000	0.000
82	J	103	MET	0	0.122	0.013	22.266	-0.002	-0.002	0.000	0.000	0.000	0.000
83	J	103	MET	0	-0.053	0.116	24.469	-0.003	-0.003	0.000	0.000	0.000	0.000
84	J	104	ILE	0	0.069	-0.112	20.497	-0.007	-0.007	0.000	0.000	0.000	0.000
85	J	104	ILE	0	-0.038	0.135	18.587	0.000	0.000	0.000	0.000	0.000	0.000
86	J	105	TYR	0	0.114	-0.104	17.783	-0.060	-0.060	0.000	0.000	0.000	0.000
87	J	105	TYR	0	-0.066	0.117	16.045	-0.001	-0.001	0.000	0.000	0.000	0.000
88	J	106	THR	0	0.018	-0.099	17.612	-0.009	-0.009	0.000	0.000	0.000	0.000
89	J	106	THR	0	-0.019	0.080	21.264	0.011	0.011	0.000	0.000	0.000	0.000
90	J	107	TRP	0	0.020	-0.112	18.251	0.025	0.025	0.000	0.000	0.000	0.000
91	J	107	TRP	0	-0.055	0.105	17.812	0.005	0.005	0.000	0.000	0.000	0.000
92	J	108	VAL	0	0.054	-0.090	14.211	-0.053	-0.053	0.000	0.000	0.000	0.000
93	J	108	VAL	0	-0.058	0.115	12.282	-0.003	-0.003	0.000	0.000	0.000	0.000
94	J	109	PRO	0	0.059	-0.102	13.549	-0.045	-0.045	0.000	0.000	0.000	0.000
95	J	110	ILE	0	0.141	0.025	14.986	0.015	0.015	0.000	0.000	0.000	0.000
96	J	110	ILE	0	-0.067	0.109	18.222	0.003	0.003	0.000	0.000	0.000	0.000
97	J	111	ILE	0	0.056	-0.108	14.319	0.039	0.039	0.000	0.000	0.000	0.000
98	J	111	ILE	0	-0.073	0.108	12.367	-0.012	-0.012	0.000	0.000	0.000	0.000
99	J	112	LEU	0	0.058	-0.117	10.789	-0.133	-0.133	0.000	0.000	0.000	0.000
100	J	112	LEU	0	-0.063	0.117	9.937	-0.004	-0.004	0.000	0.000	0.000	0.000
101	J	113	ILE	0	0.103	-0.086	11.592	0.044	0.044	0.000	0.000	0.000	0.000
102	J	113	ILE	0	-0.070	0.119	14.698	0.010	0.010	0.000	0.000	0.000	0.000
103	J	114	PHE	0	0.061	-0.105	14.346	0.059	0.059	0.000	0.000	0.000	0.000
104	J	114	PHE	0	-0.096	0.089	15.104	-0.005	-0.005	0.000	0.000	0.000	0.000
105	J	115	ILE	0	0.083	-0.111	10.668	0.107	0.107	0.000	0.000	0.000	0.000
106	J	115	ILE	0	-0.101	0.115	8.009	-0.054	-0.054	0.000	0.000	0.000	0.000
107	J	116	TYR	0	0.091	-0.117	11.654	-0.020	-0.020	0.000	0.000	0.000	0.000
108	J	116	TYR	0	-0.107	0.066	10.742	-0.028	-0.028	0.000	0.000	0.000	0.000
109	J	117	LEU	0	0.044	-0.106	12.363	0.074	0.074	0.000	0.000	0.000	0.000
110	J	117	LEU	0	-0.073	0.121	16.100	0.002	0.002	0.000	0.000	0.000	0.000
111	J	118	ARG	0	0.118	-0.081	14.868	0.058	0.058	0.000	0.000	0.000	0.000
112	J	118	ARG	1	0.871	1.056	13.726	0.450	0.450	0.000	0.000	0.000	0.000
113	J	119	HIS	0	0.038	-0.080	12.269	-0.008	-0.008	0.000	0.000	0.000	0.000
114	J	119	HIS	1	0.819	1.013	11.446	-0.265	-0.265	0.000	0.000	0.000	0.000
115	J	120	VAL	0	0.023	-0.088	13.592	0.055	0.055	0.000	0.000	0.000	0.000
116	J	120	VAL	0	-0.101	0.105	15.765	0.006	0.006	0.000	0.000	0.000	0.000
117	J	121	TYR	0	0.091	-0.113	16.604	0.030	0.030	0.000	0.000	0.000	0.000
118	J	121	TYR	0	-0.052	0.097	19.949	-0.001	-0.001	0.000	0.000	0.000	0.000
119	J	122	GLY	0	0.006	-0.100	17.750	-0.013	-0.013	0.000	0.000	0.000	0.000
120	J	123	PHE	0	0.162	0.031	18.803	0.041	0.041	0.000	0.000	0.000	0.000
121	J	123	PHE	0	-0.142	0.087	20.624	-0.005	-0.005	0.000	0.000	0.000	0.000
122	J	124	GLY	0	-0.040	-0.126	17.919	-0.038	-0.038	0.000	0.000	0.000	0.000
123	J	125	GLY	0	-0.017	-0.002	16.345	0.026	0.026	0.000	0.000	0.000	0.000
124	J	126	VAL	0	0.142	0.035	16.618	0.004	0.004	0.000	0.000	0.000	0.000
125	J	126	VAL	0	-0.099	0.094	15.945	0.006	0.006	0.000	0.000	0.000	0.000
126	J	127	TYR	0	0.107	-0.071	17.807	0.021	0.021	0.000	0.000	0.000	0.000
127	J	127	TYR	0	-0.099	0.065	20.874	-0.007	-0.007	0.000	0.000	0.000	0.000
128	J	128	GLN	0	0.129	-0.068	21.067	0.011	0.011	0.000	0.000	0.000	0.000
129	J	128	GLN	0	-0.099	0.076	21.310	-0.017	-0.017	0.000	0.000	0.000	0.000
130	J	129	GLU	0	0.036	-0.133	19.638	-0.017	-0.017	0.000	0.000	0.000	0.000
131	J	129	GLU	-1	-1.047	-0.866	17.262	0.277	0.277	0.000	0.000	0.000	0.000
132	J	130	LEU	0	0.068	-0.106	21.110	0.006	0.006	0.000	0.000	0.000	0.000
133	J	130	LEU	0	-0.145	0.080	20.286	0.010	0.010	0.000	0.000	0.000	0.000
134	J	131	ASN	0	0.031	-0.098	23.062	0.002	0.002	0.000	0.000	0.000	0.000
135	J	131	ASN	0	-0.150	0.052	25.867	0.012	0.012	0.000	0.000	0.000	0.000
136	J	132	PRO	0	0.070	-0.084	26.039	-0.019	-0.019	0.000	0.000	0.000	0.000
137	J	133	GLY	0	-0.019	-0.006	27.176	-0.001	-0.001	0.000	0.000	0.000	0.000
138	J	134	TRP	0	0.082	-0.011	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000
139	J	134	TRP	0	-0.057	0.127	22.488	0.004	0.004	0.000	0.000	0.000	0.000
140	J	135	ASN	0	0.077	-0.065	27.143	-0.006	-0.006	0.000	0.000	0.000	0.000
141	J	135	ASN	0	-0.103	0.049	30.554	0.005	0.005	0.000	0.000	0.000	0.000
142	J	136	GLY	0	0.050	-0.104	25.851	-0.016	-0.016	0.000	0.000	0.000	0.000
143	J	137	VAL	0	0.003	-0.029	26.859	0.009	0.009	0.000	0.000	0.000	0.000
144	J	137	VAL	0	-0.078	0.115	30.051	-0.001	-0.001	0.000	0.000	0.000	0.000
145	J	138	VAL	0	0.097	-0.083	26.047	0.011	0.011	0.000	0.000	0.000	0.000
146	J	138	VAL	0	-0.017	0.124	23.927	-0.001	-0.001	0.000	0.000	0.000	0.000
147	J	139	VAL	0	0.063	-0.134	27.274	0.014	0.014	0.000	0.000	0.000	0.000
148	J	139	VAL	0	-0.057	0.115	29.155	0.000	0.000	0.000	0.000	0.000	0.000
149	J	140	TYR	0	0.051	-0.122	30.708	-0.011	-0.011	0.000	0.000	0.000	0.000
150	J	140	TYR	0	-0.042	0.134	32.857	0.000	0.000	0.000	0.000	0.000	0.000
151	J	141	LEU	0	0.057	-0.133	34.157	0.008	0.008	0.000	0.000	0.000	0.000
152	J	141	LEU	0	-0.050	0.136	32.493	-0.001	-0.001	0.000	0.000	0.000	0.000
153	J	142	PRO	0	0.033	-0.075	35.981	-0.004	-0.004	0.000	0.000	0.000	0.000
154	J	143	ILE	0	0.115	0.043	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
155	J	143	ILE	0	-0.051	0.092	41.893	0.000	0.000	0.000	0.000	0.000	0.000
156	J	144	ILE	0	0.114	-0.109	38.407	-0.004	-0.004	0.000	0.000	0.000	0.000
157	J	144	ILE	0	-0.033	0.116	35.373	0.000	0.000	0.000	0.000	0.000	0.000
158	J	145	LEU	0	0.068	-0.114	36.465	-0.004	-0.004	0.000	0.000	0.000	0.000
159	J	145	LEU	0	-0.087	0.113	33.328	0.001	0.001	0.000	0.000	0.000	0.000
160	J	146	SER	0	0.094	-0.082	37.229	-0.007	-0.007	0.000	0.000	0.000	0.000
161	J	146	SER	0	-0.054	0.050	40.853	0.003	0.003	0.000	0.000	0.000	0.000
162	J	147	LYS	0	-0.052	-0.097	40.526	-0.002	-0.002	0.000	0.000	0.000	0.000
163	J	147	LYS	1	0.858	1.054	41.829	0.038	0.038	0.000	0.000	0.000	0.000
164	J	148	ILE	0	0.139	-0.065	37.205	0.002	0.002	0.000	0.000	0.000	0.000
165	J	148	ILE	0	-0.093	0.099	35.353	0.000	0.000	0.000	0.000	0.000	0.000
166	J	149	LEU	0	0.016	-0.144	38.687	-0.002	-0.002	0.000	0.000	0.000	0.000
167	J	149	LEU	0	-0.066	0.129	39.946	0.000	0.000	0.000	0.000	0.000	0.000
168	J	150	PHE	0	0.137	-0.084	36.070	-0.003	-0.003	0.000	0.000	0.000	0.000
169	J	150	PHE	0	-0.080	0.089	33.413	0.000	0.000	0.000	0.000	0.000	0.000
170	J	151	ILE	0	0.062	-0.092	36.149	-0.008	-0.008	0.000	0.000	0.000	0.000
171	J	151	ILE	0	-0.070	0.109	38.863	0.000	0.000	0.000	0.000	0.000	0.000
172	J	152	ASP	0	0.147	-0.103	37.495	-0.006	-0.006	0.000	0.000	0.000	0.000
173	J	152	ASP	-1	-0.920	-0.811	38.216	-0.069	-0.069	0.000	0.000	0.000	0.000
174	J	153	PHE	0	0.077	-0.100	33.712	0.000	0.000	0.000	0.000	0.000	0.000
175	J	153	PHE	0	-0.092	0.090	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	154	TRP	0	0.109	-0.074	32.741	-0.009	-0.009	0.000	0.000	0.000	0.000
177	J	154	TRP	0	-0.079	0.080	31.288	-0.003	-0.003	0.000	0.000	0.000	0.000
178	J	155	HIS	0	0.094	-0.087	33.538	-0.011	-0.011	0.000	0.000	0.000	0.000
179	J	155	HIS	0	-0.061	0.103	37.137	0.003	0.003	0.000	0.000	0.000	0.000
180	J	156	TRP	0	0.147	-0.056	33.020	-0.003	-0.003	0.000	0.000	0.000	0.000
181	J	156	TRP	0	-0.106	0.085	26.696	-0.003	-0.003	0.000	0.000	0.000	0.000
182	J	157	LEU	0	0.091	-0.118	29.431	-0.003	-0.003	0.000	0.000	0.000	0.000
183	J	157	LEU	0	-0.131	0.101	27.581	-0.002	-0.002	0.000	0.000	0.000	0.000
184	J	158	GLY	0	-0.046	-0.133	29.634	-0.013	-0.013	0.000	0.000	0.000	0.000
185	J	159	SER	0	0.078	0.019	32.132	-0.007	-0.007	0.000	0.000	0.000	0.000
186	J	159	SER	0	0.010	0.090	32.702	0.006	0.006	0.000	0.000	0.000	0.000
187	J	160	ILE	0	-0.026	-0.117	28.278	0.005	0.005	0.000	0.000	0.000	0.000
188	J	160	ILE	0	-0.073	0.129	26.041	-0.002	-0.002	0.000	0.000	0.000	0.000
189	J	161	PHE	0	0.000	-0.123	27.973	-0.014	-0.014	0.000	0.000	0.000	0.000
190	J	161	PHE	0	-0.074	0.081	23.826	-0.003	-0.003	0.000	0.000	0.000	0.000
191	J	162	TYR	0	0.096	-0.095	29.015	-0.010	-0.010	0.000	0.000	0.000	0.000
192	J	162	TYR	0	-0.153	0.083	32.859	0.000	0.000	0.000	0.000	0.000	0.000
193	J	163	LYS	0	0.074	-0.061	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
194	J	163	LYS	1	0.807	1.005	26.328	0.189	0.189	0.000	0.000	0.000	0.000
195	J	164	GLY	0	-0.011	-0.110	32.809	0.011	0.011	0.000	0.000	0.000	0.000
196	J	165	GLY	0	0.009	-0.008	35.144	-0.006	-0.006	0.000	0.000	0.000	0.000
197	J	166	PHE	0	0.010	-0.009	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
198	J	166	PHE	0	-0.103	0.088	38.904	-0.001	-0.001	0.000	0.000	0.000	0.000
199	J	167	LYS	0	0.165	-0.046	39.268	-0.004	-0.004	0.000	0.000	0.000	0.000
200	J	167	LYS	1	0.878	1.035	40.869	0.078	0.078	0.000	0.000	0.000	0.000
201	J	168	ILE	0	0.092	-0.079	40.415	-0.001	-0.001	0.000	0.000	0.000	0.000
202	J	168	ILE	0	-0.061	0.108	37.948	0.000	0.000	0.000	0.000	0.000	0.000
203	J	169	VAL	0	0.073	-0.084	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
204	J	169	VAL	0	-0.075	0.098	44.028	0.001	0.001	0.000	0.000	0.000	0.000
205	J	170	SER	0	0.030	-0.105	43.907	-0.001	-0.001	0.000	0.000	0.000	0.000
206	J	170	SER	0	-0.005	0.080	47.347	0.001	0.001	0.000	0.000	0.000	0.000
207	J	171	ASN	0	0.088	-0.041	43.496	-0.004	-0.004	0.000	0.000	0.000	0.000
208	J	171	ASN	0	-0.101	0.063	42.134	0.000	0.000	0.000	0.000	0.000	0.000
209	J	172	THR	0	-0.017	-0.068	43.822	0.002	0.002	0.000	0.000	0.000	0.000
210	J	172	THR	0	-0.036	0.035	46.300	0.001	0.001	0.000	0.000	0.000	0.000
211	J	173	ALA	0	0.130	-0.089	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
212	J	173	ALA	0	-0.052	0.130	45.295	0.001	0.001	0.000	0.000	0.000	0.000
213	J	174	LEU	0	0.047	-0.115	40.114	0.000	0.000	0.000	0.000	0.000	0.000
214	J	174	LEU	0	-0.110	0.098	38.744	-0.001	-0.001	0.000	0.000	0.000	0.000
215	J	175	GLY	0	0.019	-0.093	38.811	0.002	0.002	0.000	0.000	0.000	0.000
216	J	176	TRP	0	0.119	0.021	38.793	0.003	0.003	0.000	0.000	0.000	0.000
217	J	176	TRP	0	0.012	0.117	33.757	0.004	0.004	0.000	0.000	0.000	0.000
218	J	177	LEU	0	0.069	-0.107	34.136	0.003	0.003	0.000	0.000	0.000	0.000
219	J	177	LEU	0	-0.082	0.121	30.733	0.000	0.000	0.000	0.000	0.000	0.000
220	J	178	GLY	0	0.068	-0.086	35.334	-0.003	-0.003	0.000	0.000	0.000	0.000
221	J	179	TRP	0	0.149	0.016	36.495	0.001	0.001	0.000	0.000	0.000	0.000
222	J	179	TRP	0	-0.028	0.119	40.307	0.001	0.001	0.000	0.000	0.000	0.000
223	J	180	TYR	0	0.086	-0.084	36.826	0.006	0.006	0.000	0.000	0.000	0.000
224	J	180	TYR	0	-0.073	0.102	34.023	-0.003	-0.003	0.000	0.000	0.000	0.000
225	J	181	ILE	0	0.054	-0.103	34.272	-0.001	-0.001	0.000	0.000	0.000	0.000
226	J	181	ILE	0	-0.084	0.103	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
227	J	182	LEU	0	0.132	-0.091	35.308	-0.001	-0.001	0.000	0.000	0.000	0.000
228	J	182	LEU	0	-0.087	0.105	38.570	0.001	0.001	0.000	0.000	0.000	0.000
229	J	183	CYS	0	0.070	-0.112	38.355	0.005	0.005	0.000	0.000	0.000	0.000
230	J	183	CYS	0	-0.082	0.131	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
231	J	184	SER	0	0.077	-0.093	36.433	0.008	0.008	0.000	0.000	0.000	0.000
232	J	184	SER	0	-0.042	0.078	35.787	-0.003	-0.003	0.000	0.000	0.000	0.000
233	J	185	PHE	0	0.079	-0.086	36.633	-0.001	-0.001	0.000	0.000	0.000	0.000
234	J	185	PHE	0	-0.108	0.086	35.674	0.000	0.000	0.000	0.000	0.000	0.000
235	J	186	ALA	0	0.073	-0.107	37.299	0.003	0.003	0.000	0.000	0.000	0.000
236	J	186	ALA	0	-0.058	0.120	41.701	0.001	0.001	0.000	0.000	0.000	0.000
237	J	187	THR	0	-0.011	-0.112	40.307	0.007	0.007	0.000	0.000	0.000	0.000
238	J	187	THR	0	-0.062	0.056	40.219	0.001	0.001	0.000	0.000	0.000	0.000
239	J	188	SER	0	0.054	-0.086	37.544	0.006	0.006	0.000	0.000	0.000	0.000
240	J	188	SER	0	-0.033	0.061	37.085	-0.005	-0.005	0.000	0.000	0.000	0.000
241	J	189	THR	0	-0.008	-0.081	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
242	J	189	THR	0	-0.076	0.047	39.207	0.001	0.001	0.000	0.000	0.000	0.000
243	J	190	VAL	0	-0.010	-0.153	40.687	0.003	0.003	0.000	0.000	0.000	0.000
244	J	190	VAL	0	-0.045	0.126	43.992	0.001	0.001	0.000	0.000	0.000	0.000
245	J	191	LEU	0	0.118	-0.068	42.748	0.006	0.006	0.000	0.000	0.000	0.000
246	J	191	LEU	0	-0.059	0.108	39.760	-0.001	-0.001	0.000	0.000	0.000	0.000
247	J	192	ARG	0	0.052	-0.099	40.240	0.002	0.002	0.000	0.000	0.000	0.000
248	J	192	ARG	1	0.868	1.056	33.674	0.131	0.131	0.000	0.000	0.000	0.000
249	J	193	LYS	0	0.047	-0.073	41.564	0.001	0.001	0.000	0.000	0.000	0.000
250	J	193	LYS	1	0.862	1.048	42.985	0.076	0.076	0.000	0.000	0.000	0.000
251	J	194	ILE	0	-0.098	-0.132	44.566	0.003	0.003	0.000	0.000	0.000	0.000
252	J	194	ILE	0	0.036	0.041	45.959	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:5:ILE)