FMO DATABASE

FMODB ID: 3KQRL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1053825.256032
FMO2-HF: Nuclear repulsion	1001605.294804
FMO2-HF: Total energy	-52219.961228
FMO2-MP2: Total energy	-52376.012977

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.
-9.23	-6.015	2.111	-2.231	-3.095	0.018

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 : 0.152 / q_NPA : 0.027

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	-0.062	0.109	3.904	-1.060	-0.767	0.001	0.013	-0.307	0.000
5	J	7	ASP	0	0.172	-0.087	3.295	-0.667	1.052	0.008	-0.858	-0.868	0.003
6	J	7	ASP	-1	-0.999	-0.843	4.278	1.846	1.924	-0.001	-0.022	-0.056	0.000
7	J	8	ILE	0	0.032	-0.130	3.453	-4.147	-3.144	0.029	-0.543	-0.489	0.005
8	J	8	ILE	0	-0.060	0.141	2.583	-0.274	-0.248	2.075	-0.785	-1.316	0.010
9	J	9	TYR	0	0.125	-0.067	4.424	-1.222	-1.126	-0.001	-0.036	-0.059	0.000
10	J	9	TYR	0	-0.097	0.091	5.020	-0.209	-0.209	0.000	0.000	0.000	0.000
11	J	10	TYR	0	0.044	-0.088	6.221	-0.411	-0.411	0.000	0.000	0.000	0.000
12	J	10	TYR	0	-0.070	0.087	7.982	-0.244	-0.244	0.000	0.000	0.000	0.000
13	J	11	LYS	0	0.145	-0.066	8.296	-0.330	-0.330	0.000	0.000	0.000	0.000
14	J	11	LYS	1	0.855	1.066	7.511	-2.668	-2.668	0.000	0.000	0.000	0.000
15	J	12	THR	0	-0.002	-0.088	9.126	-0.287	-0.287	0.000	0.000	0.000	0.000
16	J	12	THR	0	-0.076	0.029	8.212	-0.008	-0.008	0.000	0.000	0.000	0.000
17	J	13	LEU	0	0.055	-0.122	10.480	-0.135	-0.135	0.000	0.000	0.000	0.000
18	J	13	LEU	0	-0.048	0.123	10.246	-0.030	-0.030	0.000	0.000	0.000	0.000
19	J	14	ASP	0	0.070	-0.099	12.182	-0.156	-0.156	0.000	0.000	0.000	0.000
20	J	14	ASP	-1	-0.891	-0.831	12.133	0.589	0.589	0.000	0.000	0.000	0.000
21	J	15	ALA	0	0.092	-0.120	14.067	-0.137	-0.137	0.000	0.000	0.000	0.000
22	J	15	ALA	0	-0.059	0.124	15.048	0.018	0.018	0.000	0.000	0.000	0.000
23	J	16	ILE	0	0.051	-0.105	15.556	-0.057	-0.057	0.000	0.000	0.000	0.000
24	J	16	ILE	0	-0.097	0.098	14.798	-0.006	-0.006	0.000	0.000	0.000	0.000
25	J	17	PHE	0	0.068	-0.114	16.779	-0.049	-0.049	0.000	0.000	0.000	0.000
26	J	17	PHE	0	-0.083	0.092	15.577	-0.023	-0.023	0.000	0.000	0.000	0.000
27	J	18	MET	0	0.139	-0.093	18.184	-0.065	-0.065	0.000	0.000	0.000	0.000
28	J	18	MET	0	-0.109	0.106	17.498	-0.013	-0.013	0.000	0.000	0.000	0.000
29	J	19	PRO	0	-0.024	-0.128	19.836	-0.044	-0.044	0.000	0.000	0.000	0.000
30	J	20	ILE	0	0.032	-0.019	22.311	-0.023	-0.023	0.000	0.000	0.000	0.000
31	J	20	ILE	0	-0.080	0.123	20.403	-0.001	-0.001	0.000	0.000	0.000	0.000
32	J	21	ILE	0	0.044	-0.090	21.114	-0.033	-0.033	0.000	0.000	0.000	0.000
33	J	21	ILE	0	-0.113	0.077	17.988	-0.003	-0.003	0.000	0.000	0.000	0.000
34	J	22	LYS	0	0.143	-0.066	22.522	-0.024	-0.024	0.000	0.000	0.000	0.000
35	J	22	LYS	1	0.833	1.049	22.992	-0.238	-0.238	0.000	0.000	0.000	0.000
36	J	23	VAL	0	0.053	-0.099	24.896	-0.016	-0.016	0.000	0.000	0.000	0.000
37	J	23	VAL	0	-0.108	0.094	26.996	0.001	0.001	0.000	0.000	0.000	0.000
38	J	24	LEU	0	0.108	-0.102	26.428	-0.014	-0.014	0.000	0.000	0.000	0.000
39	J	24	LEU	0	-0.107	0.120	25.046	0.000	0.000	0.000	0.000	0.000	0.000
40	J	25	HIS	0	0.176	-0.065	26.628	0.001	0.001	0.000	0.000	0.000	0.000
41	J	25	HIS	0	-0.125	0.110	29.532	0.004	0.004	0.000	0.000	0.000	0.000
42	J	26	PRO	0	0.063	-0.073	24.219	-0.001	-0.001	0.000	0.000	0.000	0.000
43	J	27	ALA	0	0.142	0.003	25.400	-0.012	-0.012	0.000	0.000	0.000	0.000
44	J	27	ALA	0	-0.110	0.074	29.577	0.000	0.000	0.000	0.000	0.000	0.000
45	J	28	LEU	0	-0.022	-0.146	27.713	-0.011	-0.011	0.000	0.000	0.000	0.000
46	J	28	LEU	0	-0.051	0.124	28.996	0.001	0.001	0.000	0.000	0.000	0.000
47	J	29	ALA	0	0.141	-0.097	23.990	0.001	0.001	0.000	0.000	0.000	0.000
48	J	29	ALA	0	-0.043	0.119	23.054	0.002	0.002	0.000	0.000	0.000	0.000
49	J	30	ILE	0	0.042	-0.130	22.752	0.012	0.012	0.000	0.000	0.000	0.000
50	J	30	ILE	0	-0.101	0.113	21.334	-0.005	-0.005	0.000	0.000	0.000	0.000
51	J	31	LEU	0	0.139	-0.087	23.806	-0.011	-0.011	0.000	0.000	0.000	0.000
52	J	31	LEU	0	-0.098	0.103	28.224	0.000	0.000	0.000	0.000	0.000	0.000
53	J	32	ILE	0	0.045	-0.114	25.758	-0.011	-0.011	0.000	0.000	0.000	0.000
54	J	32	ILE	0	-0.088	0.114	23.828	0.002	0.002	0.000	0.000	0.000	0.000
55	J	33	ILE	0	0.128	-0.100	21.052	0.005	0.005	0.000	0.000	0.000	0.000
56	J	33	ILE	0	-0.066	0.110	18.870	0.001	0.001	0.000	0.000	0.000	0.000
57	J	34	ALA	0	0.080	-0.109	21.841	-0.008	-0.008	0.000	0.000	0.000	0.000
58	J	34	ALA	0	-0.082	0.098	23.900	-0.003	-0.003	0.000	0.000	0.000	0.000
59	J	35	ILE	0	0.093	-0.102	23.815	-0.014	-0.014	0.000	0.000	0.000	0.000
60	J	35	ILE	0	-0.076	0.105	27.620	0.001	0.001	0.000	0.000	0.000	0.000
61	J	36	ILE	0	0.055	-0.110	23.860	-0.007	-0.007	0.000	0.000	0.000	0.000
62	J	36	ILE	0	-0.087	0.113	21.986	0.002	0.002	0.000	0.000	0.000	0.000
63	J	37	VAL	0	0.109	-0.117	21.173	0.008	0.008	0.000	0.000	0.000	0.000
64	J	37	VAL	0	-0.079	0.119	19.462	-0.004	-0.004	0.000	0.000	0.000	0.000
65	J	38	SER	0	0.046	-0.081	22.359	-0.016	-0.016	0.000	0.000	0.000	0.000
66	J	38	SER	0	-0.081	0.057	26.131	-0.002	-0.002	0.000	0.000	0.000	0.000
67	J	39	LEU	0	0.023	-0.127	25.572	-0.012	-0.012	0.000	0.000	0.000	0.000
68	J	39	LEU	0	-0.036	0.129	27.327	0.002	0.002	0.000	0.000	0.000	0.000
69	J	40	ILE	0	0.076	-0.098	22.919	0.004	0.004	0.000	0.000	0.000	0.000
70	J	40	ILE	0	-0.084	0.094	21.123	0.002	0.002	0.000	0.000	0.000	0.000
71	J	41	ILE	0	0.037	-0.126	24.040	0.004	0.004	0.000	0.000	0.000	0.000
72	J	41	ILE	0	-0.112	0.128	21.375	-0.006	-0.006	0.000	0.000	0.000	0.000
73	J	42	ASN	0	0.150	-0.061	24.630	-0.009	-0.009	0.000	0.000	0.000	0.000
74	J	42	ASN	0	-0.122	0.056	28.331	-0.009	-0.009	0.000	0.000	0.000	0.000
75	J	43	ILE	0	0.008	-0.080	27.916	-0.004	-0.004	0.000	0.000	0.000	0.000
76	J	43	ILE	0	-0.081	0.074	28.514	0.002	0.002	0.000	0.000	0.000	0.000
77	J	44	ALA	0	0.107	-0.092	25.075	0.001	0.001	0.000	0.000	0.000	0.000
78	J	44	ALA	0	-0.084	0.096	24.256	0.003	0.003	0.000	0.000	0.000	0.000
79	J	45	THR	0	-0.160	-0.152	24.740	0.003	0.003	0.000	0.000	0.000	0.000
80	J	45	THR	0	0.018	0.004	22.593	-0.010	-0.010	0.000	0.000	0.000	0.000
81	J	102	PRO	0	0.095	0.016	22.836	-0.002	-0.002	0.000	0.000	0.000	0.000
82	J	103	MET	0	0.137	0.008	22.232	-0.002	-0.002	0.000	0.000	0.000	0.000
83	J	103	MET	0	-0.080	0.110	24.392	-0.003	-0.003	0.000	0.000	0.000	0.000
84	J	104	ILE	0	0.093	-0.100	20.497	-0.008	-0.008	0.000	0.000	0.000	0.000
85	J	104	ILE	0	-0.032	0.146	18.663	0.001	0.001	0.000	0.000	0.000	0.000
86	J	105	TYR	0	0.115	-0.111	17.748	-0.058	-0.058	0.000	0.000	0.000	0.000
87	J	105	TYR	0	-0.066	0.122	16.077	-0.001	-0.001	0.000	0.000	0.000	0.000
88	J	106	THR	0	0.026	-0.095	17.581	-0.008	-0.008	0.000	0.000	0.000	0.000
89	J	106	THR	0	-0.056	0.050	21.254	0.007	0.007	0.000	0.000	0.000	0.000
90	J	107	TRP	0	0.040	-0.122	18.215	0.023	0.023	0.000	0.000	0.000	0.000
91	J	107	TRP	0	-0.048	0.116	17.793	-0.003	-0.003	0.000	0.000	0.000	0.000
92	J	108	VAL	0	0.051	-0.100	14.167	-0.057	-0.057	0.000	0.000	0.000	0.000
93	J	108	VAL	0	-0.066	0.123	12.307	-0.002	-0.002	0.000	0.000	0.000	0.000
94	J	109	PRO	0	0.048	-0.110	13.518	-0.049	-0.049	0.000	0.000	0.000	0.000
95	J	110	ILE	0	0.142	0.013	14.965	0.012	0.012	0.000	0.000	0.000	0.000
96	J	110	ILE	0	-0.054	0.116	18.173	0.002	0.002	0.000	0.000	0.000	0.000
97	J	111	ILE	0	0.074	-0.134	14.248	0.035	0.035	0.000	0.000	0.000	0.000
98	J	111	ILE	0	-0.098	0.130	12.504	-0.009	-0.009	0.000	0.000	0.000	0.000
99	J	112	LEU	0	0.084	-0.138	10.877	-0.154	-0.154	0.000	0.000	0.000	0.000
100	J	112	LEU	0	-0.077	0.126	10.103	0.005	0.005	0.000	0.000	0.000	0.000
101	J	113	ILE	0	0.063	-0.100	11.577	0.034	0.034	0.000	0.000	0.000	0.000
102	J	113	ILE	0	-0.059	0.123	15.009	0.009	0.009	0.000	0.000	0.000	0.000
103	J	114	PHE	0	0.091	-0.103	14.331	0.055	0.055	0.000	0.000	0.000	0.000
104	J	114	PHE	0	-0.107	0.097	15.056	-0.006	-0.006	0.000	0.000	0.000	0.000
105	J	115	ILE	0	0.057	-0.127	10.616	0.100	0.100	0.000	0.000	0.000	0.000
106	J	115	ILE	0	-0.118	0.133	8.339	-0.047	-0.047	0.000	0.000	0.000	0.000
107	J	116	TYR	0	0.098	-0.115	11.658	-0.030	-0.030	0.000	0.000	0.000	0.000
108	J	116	TYR	0	-0.095	0.091	11.059	-0.025	-0.025	0.000	0.000	0.000	0.000
109	J	117	LEU	0	0.044	-0.134	12.363	0.074	0.074	0.000	0.000	0.000	0.000
110	J	117	LEU	0	-0.073	0.131	15.938	0.003	0.003	0.000	0.000	0.000	0.000
111	J	118	ARG	0	0.127	-0.077	14.879	0.060	0.060	0.000	0.000	0.000	0.000
112	J	118	ARG	1	0.872	1.066	13.350	0.508	0.508	0.000	0.000	0.000	0.000
113	J	119	HIS	0	0.069	-0.085	12.279	-0.004	-0.004	0.000	0.000	0.000	0.000
114	J	119	HIS	1	0.793	1.020	11.464	-0.196	-0.196	0.000	0.000	0.000	0.000
115	J	120	VAL	0	0.036	-0.117	13.592	0.053	0.053	0.000	0.000	0.000	0.000
116	J	120	VAL	0	-0.096	0.121	15.809	0.006	0.006	0.000	0.000	0.000	0.000
117	J	121	TYR	0	0.089	-0.120	16.604	0.031	0.031	0.000	0.000	0.000	0.000
118	J	121	TYR	0	-0.015	0.110	20.075	-0.002	-0.002	0.000	0.000	0.000	0.000
119	J	122	GLY	0	0.004	-0.093	17.749	-0.009	-0.009	0.000	0.000	0.000	0.000
120	J	123	PHE	0	0.159	0.009	18.803	0.042	0.042	0.000	0.000	0.000	0.000
121	J	123	PHE	0	-0.128	0.104	20.494	-0.006	-0.006	0.000	0.000	0.000	0.000
122	J	124	GLY	0	-0.042	-0.124	17.910	-0.040	-0.040	0.000	0.000	0.000	0.000
123	J	125	GLY	0	-0.008	0.004	16.344	0.019	0.019	0.000	0.000	0.000	0.000
124	J	126	VAL	0	0.137	0.024	16.593	0.008	0.008	0.000	0.000	0.000	0.000
125	J	126	VAL	0	-0.104	0.109	15.986	0.006	0.006	0.000	0.000	0.000	0.000
126	J	127	TYR	0	0.124	-0.073	17.798	0.024	0.024	0.000	0.000	0.000	0.000
127	J	127	TYR	0	-0.109	0.070	20.888	-0.002	-0.002	0.000	0.000	0.000	0.000
128	J	128	GLN	0	0.096	-0.072	21.075	0.013	0.013	0.000	0.000	0.000	0.000
129	J	128	GLN	0	-0.087	0.077	21.242	-0.011	-0.011	0.000	0.000	0.000	0.000
130	J	129	GLU	0	0.047	-0.148	19.654	-0.014	-0.014	0.000	0.000	0.000	0.000
131	J	129	GLU	-1	-1.052	-0.852	17.252	0.217	0.217	0.000	0.000	0.000	0.000
132	J	130	LEU	0	0.017	-0.134	21.101	0.009	0.009	0.000	0.000	0.000	0.000
133	J	130	LEU	0	-0.134	0.086	20.224	0.011	0.011	0.000	0.000	0.000	0.000
134	J	131	ASN	0	0.063	-0.075	23.052	0.003	0.003	0.000	0.000	0.000	0.000
135	J	131	ASN	0	-0.125	0.050	25.840	0.014	0.014	0.000	0.000	0.000	0.000
136	J	132	PRO	0	0.048	-0.084	26.030	-0.018	-0.018	0.000	0.000	0.000	0.000
137	J	133	GLY	0	-0.024	-0.010	27.167	0.001	0.001	0.000	0.000	0.000	0.000
138	J	134	TRP	0	0.031	-0.033	27.234	-0.005	-0.005	0.000	0.000	0.000	0.000
139	J	134	TRP	0	-0.068	0.125	22.481	0.003	0.003	0.000	0.000	0.000	0.000
140	J	135	ASN	0	0.111	-0.065	27.143	-0.007	-0.007	0.000	0.000	0.000	0.000
141	J	135	ASN	0	-0.103	0.068	29.873	0.001	0.001	0.000	0.000	0.000	0.000
142	J	136	GLY	0	0.040	-0.093	25.851	-0.017	-0.017	0.000	0.000	0.000	0.000
143	J	137	VAL	0	-0.001	-0.044	26.859	0.008	0.008	0.000	0.000	0.000	0.000
144	J	137	VAL	0	-0.073	0.115	29.934	0.000	0.000	0.000	0.000	0.000	0.000
145	J	138	VAL	0	0.105	-0.077	26.051	0.011	0.011	0.000	0.000	0.000	0.000
146	J	138	VAL	0	-0.046	0.131	24.460	-0.002	-0.002	0.000	0.000	0.000	0.000
147	J	139	VAL	0	0.043	-0.144	27.274	0.014	0.014	0.000	0.000	0.000	0.000
148	J	139	VAL	0	-0.067	0.120	28.653	0.001	0.001	0.000	0.000	0.000	0.000
149	J	140	TYR	0	0.119	-0.125	30.708	-0.011	-0.011	0.000	0.000	0.000	0.000
150	J	140	TYR	0	-0.047	0.138	32.646	0.000	0.000	0.000	0.000	0.000	0.000
151	J	141	LEU	0	0.065	-0.155	34.157	0.008	0.008	0.000	0.000	0.000	0.000
152	J	141	LEU	0	-0.057	0.140	32.721	-0.001	-0.001	0.000	0.000	0.000	0.000
153	J	142	PRO	0	0.027	-0.081	35.981	-0.004	-0.004	0.000	0.000	0.000	0.000
154	J	143	ILE	0	0.120	0.026	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
155	J	143	ILE	0	-0.032	0.098	41.567	0.000	0.000	0.000	0.000	0.000	0.000
156	J	144	ILE	0	0.094	-0.109	38.351	-0.004	-0.004	0.000	0.000	0.000	0.000
157	J	144	ILE	0	-0.029	0.120	35.091	0.000	0.000	0.000	0.000	0.000	0.000
158	J	145	LEU	0	0.056	-0.128	36.512	-0.004	-0.004	0.000	0.000	0.000	0.000
159	J	145	LEU	0	-0.082	0.148	33.164	0.000	0.000	0.000	0.000	0.000	0.000
160	J	146	SER	0	0.090	-0.066	37.229	-0.007	-0.007	0.000	0.000	0.000	0.000
161	J	146	SER	0	-0.070	0.050	40.949	0.002	0.002	0.000	0.000	0.000	0.000
162	J	147	LYS	0	-0.019	-0.121	40.522	-0.001	-0.001	0.000	0.000	0.000	0.000
163	J	147	LYS	1	0.848	1.062	41.662	0.041	0.041	0.000	0.000	0.000	0.000
164	J	148	ILE	0	0.128	-0.083	37.176	0.002	0.002	0.000	0.000	0.000	0.000
165	J	148	ILE	0	-0.093	0.119	35.305	0.000	0.000	0.000	0.000	0.000	0.000
166	J	149	LEU	0	0.034	-0.143	38.641	-0.002	-0.002	0.000	0.000	0.000	0.000
167	J	149	LEU	0	-0.072	0.132	39.865	-0.001	-0.001	0.000	0.000	0.000	0.000
168	J	150	PHE	0	0.140	-0.092	36.029	-0.003	-0.003	0.000	0.000	0.000	0.000
169	J	150	PHE	0	-0.086	0.099	33.644	0.000	0.000	0.000	0.000	0.000	0.000
170	J	151	ILE	0	0.077	-0.110	36.113	-0.008	-0.008	0.000	0.000	0.000	0.000
171	J	151	ILE	0	-0.080	0.123	38.828	0.000	0.000	0.000	0.000	0.000	0.000
172	J	152	ASP	0	0.138	-0.111	37.466	-0.006	-0.006	0.000	0.000	0.000	0.000
173	J	152	ASP	-1	-0.951	-0.823	37.944	-0.070	-0.070	0.000	0.000	0.000	0.000
174	J	153	PHE	0	0.070	-0.099	33.647	0.000	0.000	0.000	0.000	0.000	0.000
175	J	153	PHE	0	-0.090	0.094	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
176	J	154	TRP	0	0.115	-0.075	32.713	-0.009	-0.009	0.000	0.000	0.000	0.000
177	J	154	TRP	0	-0.089	0.084	31.158	-0.003	-0.003	0.000	0.000	0.000	0.000
178	J	155	HIS	0	0.106	-0.095	33.517	-0.010	-0.010	0.000	0.000	0.000	0.000
179	J	155	HIS	0	-0.055	0.114	37.099	0.003	0.003	0.000	0.000	0.000	0.000
180	J	156	TRP	0	0.140	-0.067	32.992	-0.002	-0.002	0.000	0.000	0.000	0.000
181	J	156	TRP	0	-0.108	0.096	26.733	-0.003	-0.003	0.000	0.000	0.000	0.000
182	J	157	LEU	0	0.092	-0.131	29.426	-0.002	-0.002	0.000	0.000	0.000	0.000
183	J	157	LEU	0	-0.123	0.118	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
184	J	158	GLY	0	-0.038	-0.136	29.620	-0.013	-0.013	0.000	0.000	0.000	0.000
185	J	159	SER	0	0.077	0.028	32.119	-0.006	-0.006	0.000	0.000	0.000	0.000
186	J	159	SER	0	-0.035	0.073	32.732	0.001	0.001	0.000	0.000	0.000	0.000
187	J	160	ILE	0	-0.008	-0.149	28.220	0.006	0.006	0.000	0.000	0.000	0.000
188	J	160	ILE	0	-0.079	0.134	25.989	-0.001	-0.001	0.000	0.000	0.000	0.000
189	J	161	PHE	0	0.027	-0.119	27.975	-0.013	-0.013	0.000	0.000	0.000	0.000
190	J	161	PHE	0	-0.088	0.086	23.806	-0.002	-0.002	0.000	0.000	0.000	0.000
191	J	162	TYR	0	0.067	-0.107	29.013	-0.009	-0.009	0.000	0.000	0.000	0.000
192	J	162	TYR	0	-0.147	0.090	33.361	0.000	0.000	0.000	0.000	0.000	0.000
193	J	163	LYS	0	0.125	-0.056	31.559	-0.001	-0.001	0.000	0.000	0.000	0.000
194	J	163	LYS	1	0.827	1.043	26.195	0.182	0.182	0.000	0.000	0.000	0.000
195	J	164	GLY	0	-0.033	-0.113	32.819	0.011	0.011	0.000	0.000	0.000	0.000
196	J	165	GLY	0	0.007	-0.009	35.159	-0.006	-0.006	0.000	0.000	0.000	0.000
197	J	166	PHE	0	0.012	-0.027	37.647	-0.001	-0.001	0.000	0.000	0.000	0.000
198	J	166	PHE	0	-0.109	0.103	38.886	0.000	0.000	0.000	0.000	0.000	0.000
199	J	167	LYS	0	0.182	-0.046	39.268	-0.004	-0.004	0.000	0.000	0.000	0.000
200	J	167	LYS	1	0.870	1.045	40.896	0.076	0.076	0.000	0.000	0.000	0.000
201	J	168	ILE	0	0.090	-0.096	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
202	J	168	ILE	0	-0.060	0.119	38.280	0.000	0.000	0.000	0.000	0.000	0.000
203	J	169	VAL	0	0.023	-0.119	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
204	J	169	VAL	0	-0.054	0.118	43.770	0.001	0.001	0.000	0.000	0.000	0.000
205	J	170	SER	0	0.023	-0.085	43.895	-0.001	-0.001	0.000	0.000	0.000	0.000
206	J	170	SER	0	-0.011	0.077	47.074	0.002	0.002	0.000	0.000	0.000	0.000
207	J	171	ASN	0	0.188	-0.006	43.467	-0.004	-0.004	0.000	0.000	0.000	0.000
208	J	171	ASN	0	-0.064	0.085	42.440	0.001	0.001	0.000	0.000	0.000	0.000
209	J	172	THR	0	0.026	-0.012	43.746	0.002	0.002	0.000	0.000	0.000	0.000
210	J	172	THR	0	-0.136	-0.079	46.340	0.001	0.001	0.000	0.000	0.000	0.000
211	J	173	ALA	0	0.092	-0.097	44.416	-0.001	-0.001	0.000	0.000	0.000	0.000
212	J	173	ALA	0	-0.039	0.139	44.924	0.001	0.001	0.000	0.000	0.000	0.000
213	J	174	LEU	0	0.049	-0.117	40.114	0.000	0.000	0.000	0.000	0.000	0.000
214	J	174	LEU	0	-0.115	0.125	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
215	J	175	GLY	0	0.021	-0.092	38.798	0.002	0.002	0.000	0.000	0.000	0.000
216	J	176	TRP	0	0.139	0.017	38.773	0.003	0.003	0.000	0.000	0.000	0.000
217	J	176	TRP	0	-0.012	0.120	33.763	0.004	0.004	0.000	0.000	0.000	0.000
218	J	177	LEU	0	0.091	-0.113	34.083	0.002	0.002	0.000	0.000	0.000	0.000
219	J	177	LEU	0	-0.076	0.131	30.640	0.000	0.000	0.000	0.000	0.000	0.000
220	J	178	GLY	0	0.047	-0.088	35.309	-0.003	-0.003	0.000	0.000	0.000	0.000
221	J	179	TRP	0	0.170	0.011	36.468	0.001	0.001	0.000	0.000	0.000	0.000
222	J	179	TRP	0	-0.041	0.118	40.293	0.001	0.001	0.000	0.000	0.000	0.000
223	J	180	TYR	0	0.083	-0.119	36.725	0.006	0.006	0.000	0.000	0.000	0.000
224	J	180	TYR	0	-0.078	0.119	34.642	-0.003	-0.003	0.000	0.000	0.000	0.000
225	J	181	ILE	0	0.088	-0.106	34.251	-0.001	-0.001	0.000	0.000	0.000	0.000
226	J	181	ILE	0	-0.075	0.116	31.627	-0.001	-0.001	0.000	0.000	0.000	0.000
227	J	182	LEU	0	0.125	-0.107	35.271	-0.001	-0.001	0.000	0.000	0.000	0.000
228	J	182	LEU	0	-0.084	0.120	38.612	0.001	0.001	0.000	0.000	0.000	0.000
229	J	183	CYS	0	0.051	-0.133	38.315	0.005	0.005	0.000	0.000	0.000	0.000
230	J	183	CYS	0	-0.128	0.129	39.786	-0.002	-0.002	0.000	0.000	0.000	0.000
231	J	184	SER	0	0.090	-0.089	36.404	0.008	0.008	0.000	0.000	0.000	0.000
232	J	184	SER	0	-0.050	0.082	35.780	-0.003	-0.003	0.000	0.000	0.000	0.000
233	J	185	PHE	0	0.099	-0.083	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
234	J	185	PHE	0	-0.117	0.092	35.654	0.000	0.000	0.000	0.000	0.000	0.000
235	J	186	ALA	0	0.084	-0.082	37.249	0.003	0.003	0.000	0.000	0.000	0.000
236	J	186	ALA	0	-0.048	0.121	41.707	0.001	0.001	0.000	0.000	0.000	0.000
237	J	187	THR	0	-0.021	-0.114	40.258	0.007	0.007	0.000	0.000	0.000	0.000
238	J	187	THR	0	-0.053	0.071	40.171	0.001	0.001	0.000	0.000	0.000	0.000
239	J	188	SER	0	0.077	-0.094	37.489	0.006	0.006	0.000	0.000	0.000	0.000
240	J	188	SER	0	-0.034	0.068	36.937	-0.005	-0.005	0.000	0.000	0.000	0.000
241	J	189	THR	0	-0.008	-0.098	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
242	J	189	THR	0	-0.092	0.020	39.268	0.001	0.001	0.000	0.000	0.000	0.000
243	J	190	VAL	0	-0.011	-0.158	40.626	0.003	0.003	0.000	0.000	0.000	0.000
244	J	190	VAL	0	-0.045	0.136	43.745	0.001	0.001	0.000	0.000	0.000	0.000
245	J	191	LEU	0	0.131	-0.084	42.701	0.006	0.006	0.000	0.000	0.000	0.000
246	J	191	LEU	0	-0.076	0.120	39.535	-0.001	-0.001	0.000	0.000	0.000	0.000
247	J	192	ARG	0	0.036	-0.091	40.169	0.002	0.002	0.000	0.000	0.000	0.000
248	J	192	ARG	1	0.859	1.057	33.458	0.136	0.136	0.000	0.000	0.000	0.000
249	J	193	LYS	0	0.049	-0.083	41.497	0.000	0.000	0.000	0.000	0.000	0.000
250	J	193	LYS	1	0.864	1.050	43.263	0.079	0.079	0.000	0.000	0.000	0.000
251	J	194	ILE	0	-0.098	-0.131	44.497	0.003	0.003	0.000	0.000	0.000	0.000
252	J	194	ILE	0	0.037	0.042	45.802	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)