FMO DATABASE

FMODB ID: J43G9

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	OptAll
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	-1054863.682969
FMO2-HF: Nuclear repulsion	1002640.615976
FMO2-HF: Total energy	-52223.066993
FMO2-MP2: Total energy	-52378.810682

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.
-8.425	-4.614	1.391	-2.349	-2.853	0.016

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 : 0.161 / q_NPA : 0.057

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	-0.059	0.092	4.184	-1.203	-0.862	0.000	-0.100	-0.242	0.000
5	J	7	ASP	0	0.128	-0.052	3.182	-1.362	0.051	0.024	-0.690	-0.747	0.003
6	J	7	ASP	-1	-0.909	-0.804	3.816	3.589	3.915	0.006	-0.121	-0.210	0.001
7	J	8	ILE	0	0.089	-0.094	3.530	-3.646	-2.794	0.021	-0.440	-0.433	0.004
8	J	8	ILE	0	-0.049	0.118	2.630	-0.968	-0.288	1.342	-0.908	-1.114	0.008
9	J	9	TYR	0	0.100	-0.068	4.178	-1.152	-0.995	-0.001	-0.079	-0.077	0.000
10	J	9	TYR	0	-0.131	0.040	4.722	-0.289	-0.247	-0.001	-0.011	-0.030	0.000
11	J	10	TYR	0	0.058	-0.094	5.935	-0.263	-0.263	0.000	0.000	0.000	0.000
12	J	10	TYR	0	-0.131	0.050	7.991	-0.222	-0.222	0.000	0.000	0.000	0.000
13	J	11	LYS	0	0.143	-0.068	8.316	-0.345	-0.345	0.000	0.000	0.000	0.000
14	J	11	LYS	1	0.771	1.006	7.818	-2.867	-2.867	0.000	0.000	0.000	0.000
15	J	12	THR	0	0.011	-0.088	8.919	-0.216	-0.216	0.000	0.000	0.000	0.000
16	J	12	THR	0	-0.072	0.035	8.098	-0.039	-0.039	0.000	0.000	0.000	0.000
17	J	13	LEU	0	0.042	-0.099	10.425	-0.114	-0.114	0.000	0.000	0.000	0.000
18	J	13	LEU	0	-0.054	0.111	10.632	-0.029	-0.029	0.000	0.000	0.000	0.000
19	J	14	ASP	0	0.089	-0.091	12.158	-0.126	-0.126	0.000	0.000	0.000	0.000
20	J	14	ASP	-1	-0.853	-0.804	12.016	0.582	0.582	0.000	0.000	0.000	0.000
21	J	15	ALA	0	0.103	-0.103	13.737	-0.126	-0.126	0.000	0.000	0.000	0.000
22	J	15	ALA	0	-0.066	0.119	14.439	0.023	0.023	0.000	0.000	0.000	0.000
23	J	16	ILE	0	0.063	-0.088	15.283	-0.042	-0.042	0.000	0.000	0.000	0.000
24	J	16	ILE	0	-0.108	0.083	14.302	-0.009	-0.009	0.000	0.000	0.000	0.000
25	J	17	PHE	0	0.081	-0.092	16.514	-0.046	-0.046	0.000	0.000	0.000	0.000
26	J	17	PHE	0	-0.095	0.084	15.963	-0.024	-0.024	0.000	0.000	0.000	0.000
27	J	18	MET	0	0.077	-0.116	17.889	-0.066	-0.066	0.000	0.000	0.000	0.000
28	J	18	MET	0	-0.069	0.124	17.402	-0.015	-0.015	0.000	0.000	0.000	0.000
29	J	19	PRO	0	-0.021	-0.136	19.631	-0.032	-0.032	0.000	0.000	0.000	0.000
30	J	20	ILE	0	0.046	0.008	22.075	-0.015	-0.015	0.000	0.000	0.000	0.000
31	J	20	ILE	0	-0.077	0.100	21.072	-0.005	-0.005	0.000	0.000	0.000	0.000
32	J	21	ILE	0	0.082	-0.099	20.705	-0.033	-0.033	0.000	0.000	0.000	0.000
33	J	21	ILE	0	-0.087	0.090	17.515	-0.002	-0.002	0.000	0.000	0.000	0.000
34	J	22	LYS	0	0.084	-0.088	22.116	-0.024	-0.024	0.000	0.000	0.000	0.000
35	J	22	LYS	1	0.860	1.052	22.699	-0.244	-0.244	0.000	0.000	0.000	0.000
36	J	23	VAL	0	0.026	-0.099	24.714	-0.009	-0.009	0.000	0.000	0.000	0.000
37	J	23	VAL	0	-0.080	0.097	26.785	0.001	0.001	0.000	0.000	0.000	0.000
38	J	24	LEU	0	0.109	-0.084	26.238	-0.012	-0.012	0.000	0.000	0.000	0.000
39	J	24	LEU	0	-0.109	0.100	24.968	0.000	0.000	0.000	0.000	0.000	0.000
40	J	25	HIS	0	0.150	-0.073	26.518	0.002	0.002	0.000	0.000	0.000	0.000
41	J	25	HIS	0	-0.119	0.092	29.618	0.000	0.000	0.000	0.000	0.000	0.000
42	J	26	PRO	0	0.040	-0.081	24.318	-0.004	-0.004	0.000	0.000	0.000	0.000
43	J	27	ALA	0	0.156	0.008	25.202	-0.015	-0.015	0.000	0.000	0.000	0.000
44	J	27	ALA	0	-0.107	0.083	29.420	0.000	0.000	0.000	0.000	0.000	0.000
45	J	28	LEU	0	-0.028	-0.126	27.445	-0.015	-0.015	0.000	0.000	0.000	0.000
46	J	28	LEU	0	-0.054	0.110	28.735	0.001	0.001	0.000	0.000	0.000	0.000
47	J	29	ALA	0	0.157	-0.075	23.672	-0.004	-0.004	0.000	0.000	0.000	0.000
48	J	29	ALA	0	-0.054	0.113	22.663	0.003	0.003	0.000	0.000	0.000	0.000
49	J	30	ILE	0	0.024	-0.114	22.698	0.001	0.001	0.000	0.000	0.000	0.000
50	J	30	ILE	0	-0.097	0.092	21.120	-0.004	-0.004	0.000	0.000	0.000	0.000
51	J	31	LEU	0	0.136	-0.070	23.740	-0.017	-0.017	0.000	0.000	0.000	0.000
52	J	31	LEU	0	-0.097	0.092	28.236	0.001	0.001	0.000	0.000	0.000	0.000
53	J	32	ILE	0	0.053	-0.106	25.848	-0.013	-0.013	0.000	0.000	0.000	0.000
54	J	32	ILE	0	-0.092	0.095	23.945	0.002	0.002	0.000	0.000	0.000	0.000
55	J	33	ILE	0	0.136	-0.081	21.151	0.002	0.002	0.000	0.000	0.000	0.000
56	J	33	ILE	0	-0.079	0.091	18.902	-0.001	-0.001	0.000	0.000	0.000	0.000
57	J	34	ALA	0	0.091	-0.108	22.294	-0.015	-0.015	0.000	0.000	0.000	0.000
58	J	34	ALA	0	-0.085	0.096	24.195	-0.001	-0.001	0.000	0.000	0.000	0.000
59	J	35	ILE	0	0.082	-0.084	23.974	-0.018	-0.018	0.000	0.000	0.000	0.000
60	J	35	ILE	0	-0.073	0.098	27.445	0.002	0.002	0.000	0.000	0.000	0.000
61	J	36	ILE	0	0.063	-0.092	23.752	-0.009	-0.009	0.000	0.000	0.000	0.000
62	J	36	ILE	0	-0.099	0.100	21.774	0.002	0.002	0.000	0.000	0.000	0.000
63	J	37	VAL	0	0.098	-0.125	21.130	0.007	0.007	0.000	0.000	0.000	0.000
64	J	37	VAL	0	-0.084	0.104	19.207	-0.006	-0.006	0.000	0.000	0.000	0.000
65	J	38	SER	0	0.040	-0.084	22.283	-0.019	-0.019	0.000	0.000	0.000	0.000
66	J	38	SER	0	-0.019	0.072	26.127	0.001	0.001	0.000	0.000	0.000	0.000
67	J	39	LEU	0	-0.003	-0.100	25.559	-0.010	-0.010	0.000	0.000	0.000	0.000
68	J	39	LEU	0	-0.057	0.110	26.957	0.003	0.003	0.000	0.000	0.000	0.000
69	J	40	ILE	0	0.112	-0.065	22.875	0.006	0.006	0.000	0.000	0.000	0.000
70	J	40	ILE	0	-0.085	0.080	20.873	0.000	0.000	0.000	0.000	0.000	0.000
71	J	41	ILE	0	0.059	-0.103	24.143	0.001	0.001	0.000	0.000	0.000	0.000
72	J	41	ILE	0	-0.136	0.082	20.970	-0.006	-0.006	0.000	0.000	0.000	0.000
73	J	42	ASN	0	0.114	-0.072	24.751	-0.004	-0.004	0.000	0.000	0.000	0.000
74	J	42	ASN	0	-0.122	0.042	28.990	-0.009	-0.009	0.000	0.000	0.000	0.000
75	J	43	ILE	0	0.049	-0.070	27.729	0.000	0.000	0.000	0.000	0.000	0.000
76	J	43	ILE	0	-0.070	0.075	28.767	0.002	0.002	0.000	0.000	0.000	0.000
77	J	44	ALA	0	0.115	-0.083	25.339	0.006	0.006	0.000	0.000	0.000	0.000
78	J	44	ALA	0	-0.103	0.090	24.542	0.002	0.002	0.000	0.000	0.000	0.000
79	J	45	THR	0	-0.166	-0.181	24.597	0.001	0.001	0.000	0.000	0.000	0.000
80	J	45	THR	0	0.011	0.019	22.534	-0.013	-0.013	0.000	0.000	0.000	0.000
81	J	102	PRO	0	0.069	0.004	23.249	-0.008	-0.008	0.000	0.000	0.000	0.000
82	J	103	MET	0	0.102	0.007	22.271	-0.015	-0.015	0.000	0.000	0.000	0.000
83	J	103	MET	0	-0.038	0.117	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
84	J	104	ILE	0	0.069	-0.106	20.171	-0.007	-0.007	0.000	0.000	0.000	0.000
85	J	104	ILE	0	-0.049	0.122	18.260	-0.001	-0.001	0.000	0.000	0.000	0.000
86	J	105	TYR	0	0.119	-0.092	17.889	-0.070	-0.070	0.000	0.000	0.000	0.000
87	J	105	TYR	0	-0.071	0.111	16.230	-0.005	-0.005	0.000	0.000	0.000	0.000
88	J	106	THR	0	-0.001	-0.107	17.744	-0.031	-0.031	0.000	0.000	0.000	0.000
89	J	106	THR	0	-0.007	0.097	21.477	0.014	0.014	0.000	0.000	0.000	0.000
90	J	107	TRP	0	0.045	-0.112	18.026	0.027	0.027	0.000	0.000	0.000	0.000
91	J	107	TRP	0	-0.051	0.101	17.459	0.008	0.008	0.000	0.000	0.000	0.000
92	J	108	VAL	0	0.036	-0.089	14.006	-0.050	-0.050	0.000	0.000	0.000	0.000
93	J	108	VAL	0	-0.056	0.112	12.390	-0.006	-0.006	0.000	0.000	0.000	0.000
94	J	109	PRO	0	0.058	-0.100	13.478	-0.072	-0.072	0.000	0.000	0.000	0.000
95	J	110	ILE	0	0.133	0.027	14.900	0.007	0.007	0.000	0.000	0.000	0.000
96	J	110	ILE	0	-0.076	0.106	17.845	0.005	0.005	0.000	0.000	0.000	0.000
97	J	111	ILE	0	0.086	-0.096	13.797	0.053	0.053	0.000	0.000	0.000	0.000
98	J	111	ILE	0	-0.077	0.105	11.955	-0.010	-0.010	0.000	0.000	0.000	0.000
99	J	112	LEU	0	0.095	-0.101	10.563	-0.102	-0.102	0.000	0.000	0.000	0.000
100	J	112	LEU	0	-0.062	0.112	9.717	-0.016	-0.016	0.000	0.000	0.000	0.000
101	J	113	ILE	0	0.097	-0.073	11.341	0.014	0.014	0.000	0.000	0.000	0.000
102	J	113	ILE	0	-0.065	0.112	14.405	0.015	0.015	0.000	0.000	0.000	0.000
103	J	114	PHE	0	0.062	-0.102	14.125	0.070	0.070	0.000	0.000	0.000	0.000
104	J	114	PHE	0	-0.103	0.078	14.878	0.001	0.001	0.000	0.000	0.000	0.000
105	J	115	ILE	0	0.074	-0.114	10.509	0.157	0.157	0.000	0.000	0.000	0.000
106	J	115	ILE	0	-0.094	0.111	7.740	-0.060	-0.060	0.000	0.000	0.000	0.000
107	J	116	TYR	0	0.109	-0.087	11.459	-0.016	-0.016	0.000	0.000	0.000	0.000
108	J	116	TYR	0	-0.121	0.065	10.661	-0.028	-0.028	0.000	0.000	0.000	0.000
109	J	117	LEU	0	0.034	-0.112	12.180	0.096	0.096	0.000	0.000	0.000	0.000
110	J	117	LEU	0	-0.070	0.108	16.061	0.003	0.003	0.000	0.000	0.000	0.000
111	J	118	ARG	0	0.113	-0.065	14.564	0.075	0.075	0.000	0.000	0.000	0.000
112	J	118	ARG	1	0.873	1.054	13.299	0.441	0.441	0.000	0.000	0.000	0.000
113	J	119	HIS	0	0.032	-0.080	12.223	-0.001	-0.001	0.000	0.000	0.000	0.000
114	J	119	HIS	1	0.843	1.007	11.334	-0.297	-0.297	0.000	0.000	0.000	0.000
115	J	120	VAL	0	0.019	-0.086	13.482	0.068	0.068	0.000	0.000	0.000	0.000
116	J	120	VAL	0	-0.109	0.106	15.755	0.002	0.002	0.000	0.000	0.000	0.000
117	J	121	TYR	0	0.057	-0.116	16.514	0.038	0.038	0.000	0.000	0.000	0.000
118	J	121	TYR	0	-0.038	0.091	19.739	-0.004	-0.004	0.000	0.000	0.000	0.000
119	J	122	GLY	0	0.037	-0.087	17.575	-0.016	-0.016	0.000	0.000	0.000	0.000
120	J	123	PHE	0	0.144	0.019	18.671	0.041	0.041	0.000	0.000	0.000	0.000
121	J	123	PHE	0	-0.144	0.086	20.584	-0.004	-0.004	0.000	0.000	0.000	0.000
122	J	124	GLY	0	-0.033	-0.121	17.884	-0.031	-0.031	0.000	0.000	0.000	0.000
123	J	125	GLY	0	0.008	0.009	16.018	0.027	0.027	0.000	0.000	0.000	0.000
124	J	126	VAL	0	0.104	0.018	16.342	-0.005	-0.005	0.000	0.000	0.000	0.000
125	J	126	VAL	0	-0.098	0.089	15.857	0.005	0.005	0.000	0.000	0.000	0.000
126	J	127	TYR	0	0.110	-0.087	17.696	0.024	0.024	0.000	0.000	0.000	0.000
127	J	127	TYR	0	-0.083	0.075	20.818	-0.008	-0.008	0.000	0.000	0.000	0.000
128	J	128	GLN	0	0.096	-0.086	20.711	0.005	0.005	0.000	0.000	0.000	0.000
129	J	128	GLN	0	-0.091	0.070	21.098	-0.009	-0.009	0.000	0.000	0.000	0.000
130	J	129	GLU	0	0.038	-0.120	19.402	-0.020	-0.020	0.000	0.000	0.000	0.000
131	J	129	GLU	-1	-1.045	-0.862	16.958	0.332	0.332	0.000	0.000	0.000	0.000
132	J	130	LEU	0	0.036	-0.116	20.872	0.005	0.005	0.000	0.000	0.000	0.000
133	J	130	LEU	0	-0.106	0.084	20.119	0.007	0.007	0.000	0.000	0.000	0.000
134	J	131	ASN	0	0.023	-0.068	23.060	0.003	0.003	0.000	0.000	0.000	0.000
135	J	131	ASN	0	-0.138	0.049	24.751	0.003	0.003	0.000	0.000	0.000	0.000
136	J	132	PRO	0	0.083	-0.098	25.430	-0.022	-0.022	0.000	0.000	0.000	0.000
137	J	133	GLY	0	0.007	0.000	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
138	J	134	TRP	0	0.085	0.004	26.858	-0.013	-0.013	0.000	0.000	0.000	0.000
139	J	134	TRP	0	-0.083	0.113	22.322	0.003	0.003	0.000	0.000	0.000	0.000
140	J	135	ASN	0	0.058	-0.081	26.421	-0.005	-0.005	0.000	0.000	0.000	0.000
141	J	135	ASN	0	-0.076	0.068	30.077	0.005	0.005	0.000	0.000	0.000	0.000
142	J	136	GLY	0	0.033	-0.093	25.514	-0.017	-0.017	0.000	0.000	0.000	0.000
143	J	137	VAL	0	-0.019	-0.030	26.579	0.008	0.008	0.000	0.000	0.000	0.000
144	J	137	VAL	0	-0.070	0.115	29.909	-0.001	-0.001	0.000	0.000	0.000	0.000
145	J	138	VAL	0	0.110	-0.092	25.675	0.013	0.013	0.000	0.000	0.000	0.000
146	J	138	VAL	0	-0.027	0.109	23.525	-0.002	-0.002	0.000	0.000	0.000	0.000
147	J	139	VAL	0	0.073	-0.108	26.902	0.013	0.013	0.000	0.000	0.000	0.000
148	J	139	VAL	0	-0.060	0.105	28.880	0.000	0.000	0.000	0.000	0.000	0.000
149	J	140	TYR	0	0.040	-0.128	30.311	-0.009	-0.009	0.000	0.000	0.000	0.000
150	J	140	TYR	0	-0.023	0.138	32.645	0.000	0.000	0.000	0.000	0.000	0.000
151	J	141	LEU	0	0.039	-0.135	33.815	0.007	0.007	0.000	0.000	0.000	0.000
152	J	141	LEU	0	-0.054	0.130	32.044	-0.001	-0.001	0.000	0.000	0.000	0.000
153	J	142	PRO	0	0.049	-0.065	35.970	-0.003	-0.003	0.000	0.000	0.000	0.000
154	J	143	ILE	0	0.066	0.018	39.756	-0.002	-0.002	0.000	0.000	0.000	0.000
155	J	143	ILE	0	-0.041	0.100	41.984	0.000	0.000	0.000	0.000	0.000	0.000
156	J	144	ILE	0	0.145	-0.098	38.526	-0.003	-0.003	0.000	0.000	0.000	0.000
157	J	144	ILE	0	-0.051	0.114	35.691	0.000	0.000	0.000	0.000	0.000	0.000
158	J	145	LEU	0	0.054	-0.117	36.256	-0.005	-0.005	0.000	0.000	0.000	0.000
159	J	145	LEU	0	-0.067	0.114	33.083	0.000	0.000	0.000	0.000	0.000	0.000
160	J	146	SER	0	0.045	-0.083	37.110	-0.007	-0.007	0.000	0.000	0.000	0.000
161	J	146	SER	0	-0.033	0.060	40.396	0.003	0.003	0.000	0.000	0.000	0.000
162	J	147	LYS	0	-0.040	-0.122	39.990	0.001	0.001	0.000	0.000	0.000	0.000
163	J	147	LYS	1	0.873	1.063	41.609	0.048	0.048	0.000	0.000	0.000	0.000
164	J	148	ILE	0	0.155	-0.061	37.038	0.002	0.002	0.000	0.000	0.000	0.000
165	J	148	ILE	0	-0.089	0.109	35.109	0.000	0.000	0.000	0.000	0.000	0.000
166	J	149	LEU	0	0.030	-0.139	38.499	-0.002	-0.002	0.000	0.000	0.000	0.000
167	J	149	LEU	0	-0.058	0.137	39.875	0.000	0.000	0.000	0.000	0.000	0.000
168	J	150	PHE	0	0.132	-0.082	35.944	-0.005	-0.005	0.000	0.000	0.000	0.000
169	J	150	PHE	0	-0.080	0.086	33.348	0.000	0.000	0.000	0.000	0.000	0.000
170	J	151	ILE	0	0.056	-0.094	36.049	-0.010	-0.010	0.000	0.000	0.000	0.000
171	J	151	ILE	0	-0.079	0.112	38.756	0.000	0.000	0.000	0.000	0.000	0.000
172	J	152	ASP	0	0.142	-0.112	37.437	-0.007	-0.007	0.000	0.000	0.000	0.000
173	J	152	ASP	-1	-0.900	-0.804	37.885	-0.085	-0.085	0.000	0.000	0.000	0.000
174	J	153	PHE	0	0.091	-0.077	33.578	-0.003	-0.003	0.000	0.000	0.000	0.000
175	J	153	PHE	0	-0.088	0.090	28.301	-0.001	-0.001	0.000	0.000	0.000	0.000
176	J	154	TRP	0	0.084	-0.087	32.613	-0.012	-0.012	0.000	0.000	0.000	0.000
177	J	154	TRP	0	-0.063	0.084	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
178	J	155	HIS	0	0.071	-0.099	33.784	-0.011	-0.011	0.000	0.000	0.000	0.000
179	J	155	HIS	0	-0.090	0.089	37.151	0.002	0.002	0.000	0.000	0.000	0.000
180	J	156	TRP	0	0.129	-0.060	32.787	-0.003	-0.003	0.000	0.000	0.000	0.000
181	J	156	TRP	0	-0.111	0.075	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
182	J	157	LEU	0	0.097	-0.104	29.285	-0.005	-0.005	0.000	0.000	0.000	0.000
183	J	157	LEU	0	-0.118	0.099	27.550	-0.001	-0.001	0.000	0.000	0.000	0.000
184	J	158	GLY	0	-0.013	-0.122	29.708	-0.013	-0.013	0.000	0.000	0.000	0.000
185	J	159	SER	0	0.097	0.021	31.981	-0.009	-0.009	0.000	0.000	0.000	0.000
186	J	159	SER	0	-0.005	0.092	32.823	0.006	0.006	0.000	0.000	0.000	0.000
187	J	160	ILE	0	-0.020	-0.110	28.171	0.005	0.005	0.000	0.000	0.000	0.000
188	J	160	ILE	0	-0.081	0.125	25.927	-0.003	-0.003	0.000	0.000	0.000	0.000
189	J	161	PHE	0	0.020	-0.115	27.571	-0.019	-0.019	0.000	0.000	0.000	0.000
190	J	161	PHE	0	-0.089	0.079	23.685	-0.002	-0.002	0.000	0.000	0.000	0.000
191	J	162	TYR	0	0.083	-0.105	28.540	-0.011	-0.011	0.000	0.000	0.000	0.000
192	J	162	TYR	0	-0.144	0.078	32.163	0.001	0.001	0.000	0.000	0.000	0.000
193	J	163	LYS	0	0.049	-0.074	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
194	J	163	LYS	1	0.822	1.020	26.129	0.232	0.232	0.000	0.000	0.000	0.000
195	J	164	GLY	0	0.012	-0.110	32.574	0.011	0.011	0.000	0.000	0.000	0.000
196	J	165	GLY	0	0.001	-0.006	35.124	-0.007	-0.007	0.000	0.000	0.000	0.000
197	J	166	PHE	0	0.050	-0.008	37.418	0.006	0.006	0.000	0.000	0.000	0.000
198	J	166	PHE	0	-0.100	0.093	38.784	-0.001	-0.001	0.000	0.000	0.000	0.000
199	J	167	LYS	0	0.124	-0.060	38.666	-0.006	-0.006	0.000	0.000	0.000	0.000
200	J	167	LYS	1	0.888	1.054	40.405	0.098	0.098	0.000	0.000	0.000	0.000
201	J	168	ILE	0	0.060	-0.088	39.974	0.001	0.001	0.000	0.000	0.000	0.000
202	J	168	ILE	0	-0.056	0.106	37.189	0.000	0.000	0.000	0.000	0.000	0.000
203	J	169	VAL	0	0.071	-0.072	40.642	0.000	0.000	0.000	0.000	0.000	0.000
204	J	169	VAL	0	-0.110	0.073	43.661	0.001	0.001	0.000	0.000	0.000	0.000
205	J	170	SER	0	0.077	-0.076	43.901	-0.001	-0.001	0.000	0.000	0.000	0.000
206	J	170	SER	0	-0.014	0.081	46.664	0.001	0.001	0.000	0.000	0.000	0.000
207	J	171	ASN	0	0.105	-0.056	43.101	-0.005	-0.005	0.000	0.000	0.000	0.000
208	J	171	ASN	0	-0.097	0.064	41.661	0.001	0.001	0.000	0.000	0.000	0.000
209	J	172	THR	0	-0.056	-0.082	43.649	0.002	0.002	0.000	0.000	0.000	0.000
210	J	172	THR	0	-0.041	0.029	45.798	0.001	0.001	0.000	0.000	0.000	0.000
211	J	173	ALA	0	0.150	-0.074	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
212	J	173	ALA	0	-0.062	0.119	44.901	0.000	0.000	0.000	0.000	0.000	0.000
213	J	174	LEU	0	0.051	-0.118	39.745	0.000	0.000	0.000	0.000	0.000	0.000
214	J	174	LEU	0	-0.086	0.102	38.208	-0.001	-0.001	0.000	0.000	0.000	0.000
215	J	175	GLY	0	0.038	-0.078	38.496	0.002	0.002	0.000	0.000	0.000	0.000
216	J	176	TRP	0	0.109	0.012	38.521	0.000	0.000	0.000	0.000	0.000	0.000
217	J	176	TRP	0	0.005	0.113	33.884	0.004	0.004	0.000	0.000	0.000	0.000
218	J	177	LEU	0	0.061	-0.102	33.965	0.004	0.004	0.000	0.000	0.000	0.000
219	J	177	LEU	0	-0.083	0.115	30.611	0.000	0.000	0.000	0.000	0.000	0.000
220	J	178	GLY	0	0.079	-0.080	35.060	-0.003	-0.003	0.000	0.000	0.000	0.000
221	J	179	TRP	0	0.129	0.014	36.035	0.002	0.002	0.000	0.000	0.000	0.000
222	J	179	TRP	0	-0.058	0.103	39.932	0.001	0.001	0.000	0.000	0.000	0.000
223	J	180	TYR	0	0.107	-0.085	36.699	0.007	0.007	0.000	0.000	0.000	0.000
224	J	180	TYR	0	-0.071	0.098	33.521	-0.003	-0.003	0.000	0.000	0.000	0.000
225	J	181	ILE	0	0.062	-0.088	34.010	0.002	0.002	0.000	0.000	0.000	0.000
226	J	181	ILE	0	-0.089	0.098	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
227	J	182	LEU	0	0.148	-0.078	35.021	0.000	0.000	0.000	0.000	0.000	0.000
228	J	182	LEU	0	-0.099	0.104	38.271	0.001	0.001	0.000	0.000	0.000	0.000
229	J	183	CYS	0	0.076	-0.118	38.132	0.005	0.005	0.000	0.000	0.000	0.000
230	J	183	CYS	0	-0.085	0.129	39.896	-0.001	-0.001	0.000	0.000	0.000	0.000
231	J	184	SER	0	0.060	-0.092	36.383	0.009	0.009	0.000	0.000	0.000	0.000
232	J	184	SER	0	-0.053	0.070	35.746	-0.002	-0.002	0.000	0.000	0.000	0.000
233	J	185	PHE	0	0.104	-0.073	36.505	0.002	0.002	0.000	0.000	0.000	0.000
234	J	185	PHE	0	-0.108	0.088	35.502	0.000	0.000	0.000	0.000	0.000	0.000
235	J	186	ALA	0	0.107	-0.087	37.172	0.003	0.003	0.000	0.000	0.000	0.000
236	J	186	ALA	0	-0.076	0.106	41.633	0.001	0.001	0.000	0.000	0.000	0.000
237	J	187	THR	0	0.013	-0.102	40.789	0.006	0.006	0.000	0.000	0.000	0.000
238	J	187	THR	0	-0.045	0.062	40.344	0.001	0.001	0.000	0.000	0.000	0.000
239	J	188	SER	0	0.076	-0.071	37.441	0.006	0.006	0.000	0.000	0.000	0.000
240	J	188	SER	0	-0.031	0.068	36.822	-0.005	-0.005	0.000	0.000	0.000	0.000
241	J	189	THR	0	-0.012	-0.080	38.959	0.000	0.000	0.000	0.000	0.000	0.000
242	J	189	THR	0	-0.084	0.048	38.867	0.001	0.001	0.000	0.000	0.000	0.000
243	J	190	VAL	0	0.006	-0.122	40.594	0.005	0.005	0.000	0.000	0.000	0.000
244	J	190	VAL	0	-0.065	0.115	43.870	0.001	0.001	0.000	0.000	0.000	0.000
245	J	191	LEU	0	0.167	-0.062	42.675	0.006	0.006	0.000	0.000	0.000	0.000
246	J	191	LEU	0	-0.061	0.101	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
247	J	192	ARG	0	0.011	-0.108	40.135	0.003	0.003	0.000	0.000	0.000	0.000
248	J	192	ARG	1	0.853	1.039	33.577	0.126	0.126	0.000	0.000	0.000	0.000
249	J	193	LYS	0	0.051	-0.075	41.458	0.001	0.001	0.000	0.000	0.000	0.000
250	J	193	LYS	1	0.803	1.013	42.961	0.078	0.078	0.000	0.000	0.000	0.000
251	J	194	ILE	0	-0.083	-0.131	44.785	0.004	0.004	0.000	0.000	0.000	0.000
252	J	194	ILE	0	0.038	0.037	45.938	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)