FMO DATABASE

FMODB ID: G8NG1

Calculation Name: 5C8J-K-Xray540

Preferred Name:

Target Type:

Ligand Name: dodecyl-beta-d-maltoside

ligand 3-letter code: LMT

PDB ID: 5C8J

Chain ID: K

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1041344.065016
FMO2-HF: Nuclear repulsion	989480.432896
FMO2-HF: Total energy	-51863.63212
FMO2-MP2: Total energy	-52018.350377

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(K:5:ILE)

Summations of interaction energy for fragment #1(K: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.
-8.67	-4.806	1.354	-2.331	-2.885	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.162 / q_NPA : 0.058

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	K	6	PHE	0	-0.057	0.093	4.184	-1.209	-0.874	0.000	-0.093	-0.242	0.000
5	K	7	ASP	0	0.127	-0.054	3.163	-1.166	0.223	0.024	-0.672	-0.741	0.003
6	K	7	ASP	-1	-0.910	-0.805	3.768	3.462	3.791	0.007	-0.124	-0.211	0.001
7	K	8	ILE	0	0.090	-0.094	3.504	-3.782	-2.874	0.024	-0.478	-0.454	0.004
8	K	8	ILE	0	-0.048	0.120	2.666	-1.021	-0.308	1.301	-0.881	-1.133	0.009
9	K	9	TYR	0	0.092	-0.069	4.212	-1.205	-1.058	-0.001	-0.072	-0.073	0.000
10	K	9	TYR	0	-0.124	0.045	4.730	-0.282	-0.239	-0.001	-0.011	-0.031	0.000
11	K	10	TYR	0	0.061	-0.098	5.971	-0.284	-0.284	0.000	0.000	0.000	0.000
12	K	10	TYR	0	-0.124	0.049	7.980	-0.197	-0.197	0.000	0.000	0.000	0.000
13	K	11	LYS	0	0.138	-0.071	8.281	-0.363	-0.363	0.000	0.000	0.000	0.000
14	K	11	LYS	1	0.772	1.007	7.800	-2.811	-2.811	0.000	0.000	0.000	0.000
15	K	12	THR	0	0.015	-0.087	8.917	-0.226	-0.226	0.000	0.000	0.000	0.000
16	K	12	THR	0	-0.073	0.032	8.080	-0.036	-0.036	0.000	0.000	0.000	0.000
17	K	13	LEU	0	0.044	-0.093	10.447	-0.118	-0.118	0.000	0.000	0.000	0.000
18	K	13	LEU	0	-0.058	0.105	10.655	-0.029	-0.029	0.000	0.000	0.000	0.000
19	K	14	ASP	0	0.128	-0.078	12.203	-0.125	-0.125	0.000	0.000	0.000	0.000
20	K	14	ASP	-1	-0.856	-0.789	12.460	0.528	0.528	0.000	0.000	0.000	0.000
21	K	15	ALA	0	0.094	-0.108	13.829	-0.126	-0.126	0.000	0.000	0.000	0.000
22	K	15	ALA	0	-0.068	0.118	14.575	0.023	0.023	0.000	0.000	0.000	0.000
23	K	16	ILE	0	0.061	-0.091	15.412	-0.045	-0.045	0.000	0.000	0.000	0.000
24	K	16	ILE	0	-0.108	0.083	14.397	-0.008	-0.008	0.000	0.000	0.000	0.000
25	K	17	PHE	0	0.072	-0.095	16.548	-0.048	-0.048	0.000	0.000	0.000	0.000
26	K	17	PHE	0	-0.102	0.083	15.952	-0.024	-0.024	0.000	0.000	0.000	0.000
27	K	18	MET	0	0.074	-0.115	17.910	-0.067	-0.067	0.000	0.000	0.000	0.000
28	K	18	MET	0	-0.059	0.127	17.368	-0.015	-0.015	0.000	0.000	0.000	0.000
29	K	19	PRO	0	-0.002	-0.127	19.649	-0.032	-0.032	0.000	0.000	0.000	0.000
30	K	20	ILE	0	0.038	0.004	22.017	-0.017	-0.017	0.000	0.000	0.000	0.000
31	K	20	ILE	0	-0.076	0.100	21.007	-0.005	-0.005	0.000	0.000	0.000	0.000
32	K	21	ILE	0	0.075	-0.101	20.656	-0.033	-0.033	0.000	0.000	0.000	0.000
33	K	21	ILE	0	-0.089	0.087	17.490	-0.002	-0.002	0.000	0.000	0.000	0.000
34	K	22	LYS	0	0.084	-0.089	22.069	-0.026	-0.026	0.000	0.000	0.000	0.000
35	K	22	LYS	1	0.860	1.055	22.498	-0.246	-0.246	0.000	0.000	0.000	0.000
36	K	23	VAL	0	0.025	-0.103	24.626	-0.009	-0.009	0.000	0.000	0.000	0.000
37	K	23	VAL	0	-0.076	0.101	26.629	0.001	0.001	0.000	0.000	0.000	0.000
38	K	24	LEU	0	0.113	-0.082	26.238	-0.012	-0.012	0.000	0.000	0.000	0.000
39	K	24	LEU	0	-0.108	0.100	25.067	0.000	0.000	0.000	0.000	0.000	0.000
40	K	25	HIS	0	0.145	-0.076	26.602	0.002	0.002	0.000	0.000	0.000	0.000
41	K	25	HIS	0	-0.108	0.099	29.558	0.001	0.001	0.000	0.000	0.000	0.000
42	K	26	PRO	0	0.038	-0.082	24.169	-0.004	-0.004	0.000	0.000	0.000	0.000
43	K	27	ALA	0	0.151	-0.001	25.055	-0.014	-0.014	0.000	0.000	0.000	0.000
44	K	27	ALA	0	-0.100	0.089	29.203	0.000	0.000	0.000	0.000	0.000	0.000
45	K	28	LEU	0	-0.022	-0.125	27.307	-0.015	-0.015	0.000	0.000	0.000	0.000
46	K	28	LEU	0	-0.049	0.114	28.737	0.001	0.001	0.000	0.000	0.000	0.000
47	K	29	ALA	0	0.160	-0.070	23.593	-0.003	-0.003	0.000	0.000	0.000	0.000
48	K	29	ALA	0	-0.056	0.109	22.618	0.003	0.003	0.000	0.000	0.000	0.000
49	K	30	ILE	0	0.021	-0.116	22.560	0.003	0.003	0.000	0.000	0.000	0.000
50	K	30	ILE	0	-0.095	0.094	20.840	-0.004	-0.004	0.000	0.000	0.000	0.000
51	K	31	LEU	0	0.138	-0.067	23.591	-0.017	-0.017	0.000	0.000	0.000	0.000
52	K	31	LEU	0	-0.094	0.092	28.126	0.001	0.001	0.000	0.000	0.000	0.000
53	K	32	ILE	0	0.053	-0.105	25.783	-0.013	-0.013	0.000	0.000	0.000	0.000
54	K	32	ILE	0	-0.092	0.096	23.863	0.002	0.002	0.000	0.000	0.000	0.000
55	K	33	ILE	0	0.137	-0.080	21.062	0.003	0.003	0.000	0.000	0.000	0.000
56	K	33	ILE	0	-0.083	0.087	18.828	-0.001	-0.001	0.000	0.000	0.000	0.000
57	K	34	ALA	0	0.094	-0.106	22.201	-0.014	-0.014	0.000	0.000	0.000	0.000
58	K	34	ALA	0	-0.090	0.095	24.076	-0.001	-0.001	0.000	0.000	0.000	0.000
59	K	35	ILE	0	0.092	-0.080	23.892	-0.018	-0.018	0.000	0.000	0.000	0.000
60	K	35	ILE	0	-0.078	0.096	27.436	0.002	0.002	0.000	0.000	0.000	0.000
61	K	36	ILE	0	0.070	-0.090	23.717	-0.008	-0.008	0.000	0.000	0.000	0.000
62	K	36	ILE	0	-0.101	0.099	21.763	0.002	0.002	0.000	0.000	0.000	0.000
63	K	37	VAL	0	0.090	-0.125	21.180	0.007	0.007	0.000	0.000	0.000	0.000
64	K	37	VAL	0	-0.082	0.102	19.174	-0.006	-0.006	0.000	0.000	0.000	0.000
65	K	38	SER	0	0.062	-0.086	22.359	-0.017	-0.017	0.000	0.000	0.000	0.000
66	K	38	SER	0	-0.030	0.077	26.036	-0.002	-0.002	0.000	0.000	0.000	0.000
67	K	39	LEU	0	0.009	-0.093	25.709	-0.008	-0.008	0.000	0.000	0.000	0.000
68	K	39	LEU	0	-0.065	0.111	27.008	0.003	0.003	0.000	0.000	0.000	0.000
69	K	40	ILE	0	0.117	-0.073	22.938	0.003	0.003	0.000	0.000	0.000	0.000
70	K	40	ILE	0	-0.091	0.079	20.902	0.000	0.000	0.000	0.000	0.000	0.000
71	K	41	ILE	0	0.038	-0.120	23.981	0.004	0.004	0.000	0.000	0.000	0.000
72	K	41	ILE	0	-0.111	0.095	21.584	-0.005	-0.005	0.000	0.000	0.000	0.000
73	K	42	ASN	0	0.047	-0.081	24.536	-0.011	-0.011	0.000	0.000	0.000	0.000
74	K	42	ASN	0	-0.157	0.025	28.406	-0.005	-0.005	0.000	0.000	0.000	0.000
75	K	43	ILE	0	0.058	-0.079	27.466	0.001	0.001	0.000	0.000	0.000	0.000
76	K	43	ILE	0	-0.072	0.086	28.364	0.003	0.003	0.000	0.000	0.000	0.000
77	K	44	ALA	0	-0.130	-0.168	24.895	-0.005	-0.005	0.000	0.000	0.000	0.000
78	K	44	ALA	0	0.049	0.039	24.219	0.001	0.001	0.000	0.000	0.000	0.000
79	K	102	PRO	0	0.067	0.008	21.662	-0.009	-0.009	0.000	0.000	0.000	0.000
80	K	103	MET	0	0.178	0.046	21.247	-0.014	-0.014	0.000	0.000	0.000	0.000
81	K	103	MET	0	-0.086	0.093	23.590	0.007	0.007	0.000	0.000	0.000	0.000
82	K	104	ILE	0	0.049	-0.121	20.083	-0.002	-0.002	0.000	0.000	0.000	0.000
83	K	104	ILE	0	-0.046	0.122	17.953	-0.001	-0.001	0.000	0.000	0.000	0.000
84	K	105	TYR	0	0.124	-0.083	16.894	-0.064	-0.064	0.000	0.000	0.000	0.000
85	K	105	TYR	0	-0.066	0.104	14.176	0.010	0.010	0.000	0.000	0.000	0.000
86	K	106	THR	0	-0.027	-0.112	16.899	-0.034	-0.034	0.000	0.000	0.000	0.000
87	K	106	THR	0	-0.006	0.090	20.680	0.014	0.014	0.000	0.000	0.000	0.000
88	K	107	TRP	0	0.154	-0.067	18.591	0.027	0.027	0.000	0.000	0.000	0.000
89	K	107	TRP	0	-0.083	0.090	17.769	0.018	0.018	0.000	0.000	0.000	0.000
90	K	108	VAL	0	-0.004	-0.125	14.130	-0.025	-0.025	0.000	0.000	0.000	0.000
91	K	108	VAL	0	-0.074	0.109	12.182	-0.012	-0.012	0.000	0.000	0.000	0.000
92	K	109	PRO	0	0.050	-0.105	13.639	-0.076	-0.076	0.000	0.000	0.000	0.000
93	K	110	ILE	0	0.106	0.018	14.733	0.007	0.007	0.000	0.000	0.000	0.000
94	K	110	ILE	0	-0.067	0.113	17.763	0.006	0.006	0.000	0.000	0.000	0.000
95	K	111	ILE	0	0.117	-0.077	13.981	0.049	0.049	0.000	0.000	0.000	0.000
96	K	111	ILE	0	-0.087	0.108	12.203	-0.008	-0.008	0.000	0.000	0.000	0.000
97	K	112	LEU	0	0.084	-0.105	10.384	-0.087	-0.087	0.000	0.000	0.000	0.000
98	K	112	LEU	0	-0.065	0.108	9.474	-0.030	-0.030	0.000	0.000	0.000	0.000
99	K	113	ILE	0	0.094	-0.081	11.349	0.012	0.012	0.000	0.000	0.000	0.000
100	K	113	ILE	0	-0.054	0.115	14.358	0.014	0.014	0.000	0.000	0.000	0.000
101	K	114	PHE	0	0.067	-0.100	14.079	0.069	0.069	0.000	0.000	0.000	0.000
102	K	114	PHE	0	-0.102	0.085	14.918	0.000	0.000	0.000	0.000	0.000	0.000
103	K	115	ILE	0	0.079	-0.109	10.430	0.160	0.160	0.000	0.000	0.000	0.000
104	K	115	ILE	0	-0.082	0.108	7.708	-0.060	-0.060	0.000	0.000	0.000	0.000
105	K	116	TYR	0	0.114	-0.076	11.121	-0.029	-0.029	0.000	0.000	0.000	0.000
106	K	116	TYR	0	-0.127	0.066	10.538	-0.022	-0.022	0.000	0.000	0.000	0.000
107	K	117	LEU	0	0.067	-0.093	11.894	0.096	0.096	0.000	0.000	0.000	0.000
108	K	117	LEU	0	-0.046	0.116	16.150	0.005	0.005	0.000	0.000	0.000	0.000
109	K	118	ARG	0	0.060	-0.093	14.754	0.087	0.087	0.000	0.000	0.000	0.000
110	K	118	ARG	1	0.818	1.048	13.743	0.336	0.336	0.000	0.000	0.000	0.000
111	K	119	HIS	0	0.022	-0.089	12.425	-0.005	-0.005	0.000	0.000	0.000	0.000
112	K	119	HIS	1	0.707	0.956	11.797	-0.208	-0.208	0.000	0.000	0.000	0.000
113	K	120	VAL	0	0.115	-0.089	13.914	0.082	0.082	0.000	0.000	0.000	0.000
114	K	120	VAL	0	-0.098	0.102	14.704	0.002	0.002	0.000	0.000	0.000	0.000
115	K	121	TYR	0	0.052	-0.102	16.599	0.031	0.031	0.000	0.000	0.000	0.000
116	K	121	TYR	0	-0.037	0.096	19.510	0.001	0.001	0.000	0.000	0.000	0.000
117	K	122	GLY	0	-0.005	-0.095	17.931	-0.009	-0.009	0.000	0.000	0.000	0.000
118	K	123	PHE	0	0.167	0.024	19.067	0.034	0.034	0.000	0.000	0.000	0.000
119	K	123	PHE	0	-0.106	0.097	20.422	-0.002	-0.002	0.000	0.000	0.000	0.000
120	K	124	GLY	0	-0.054	-0.126	17.482	-0.053	-0.053	0.000	0.000	0.000	0.000
121	K	125	GLY	0	0.000	0.008	16.079	0.025	0.025	0.000	0.000	0.000	0.000
122	K	126	VAL	0	0.111	0.007	16.468	-0.006	-0.006	0.000	0.000	0.000	0.000
123	K	126	VAL	0	-0.062	0.108	16.116	0.004	0.004	0.000	0.000	0.000	0.000
124	K	127	TYR	0	0.109	-0.069	17.896	0.020	0.020	0.000	0.000	0.000	0.000
125	K	127	TYR	0	-0.093	0.071	20.928	-0.008	-0.008	0.000	0.000	0.000	0.000
126	K	128	GLN	0	0.096	-0.078	20.798	0.005	0.005	0.000	0.000	0.000	0.000
127	K	128	GLN	0	-0.081	0.072	21.037	-0.019	-0.019	0.000	0.000	0.000	0.000
128	K	129	GLU	0	0.025	-0.101	19.769	-0.022	-0.022	0.000	0.000	0.000	0.000
129	K	129	GLU	-1	-1.047	-0.881	18.729	0.265	0.265	0.000	0.000	0.000	0.000
130	K	130	LEU	0	0.121	-0.094	21.220	0.001	0.001	0.000	0.000	0.000	0.000
131	K	130	LEU	0	-0.150	0.075	21.849	0.006	0.006	0.000	0.000	0.000	0.000
132	K	131	ASN	0	0.023	-0.086	23.172	0.002	0.002	0.000	0.000	0.000	0.000
133	K	131	ASN	0	-0.129	0.058	25.739	0.009	0.009	0.000	0.000	0.000	0.000
134	K	132	PRO	0	0.111	-0.061	25.951	-0.019	-0.019	0.000	0.000	0.000	0.000
135	K	133	GLY	0	-0.018	-0.022	26.966	-0.003	-0.003	0.000	0.000	0.000	0.000
136	K	134	TRP	0	0.067	-0.001	27.583	-0.012	-0.012	0.000	0.000	0.000	0.000
137	K	134	TRP	0	-0.070	0.111	22.639	0.002	0.002	0.000	0.000	0.000	0.000
138	K	135	ASN	0	0.038	-0.092	27.425	-0.006	-0.006	0.000	0.000	0.000	0.000
139	K	135	ASN	0	-0.105	0.075	31.033	0.008	0.008	0.000	0.000	0.000	0.000
140	K	136	GLY	0	0.038	-0.097	25.912	-0.015	-0.015	0.000	0.000	0.000	0.000
141	K	137	VAL	0	0.008	-0.042	26.842	0.007	0.007	0.000	0.000	0.000	0.000
142	K	137	VAL	0	-0.086	0.113	29.825	-0.001	-0.001	0.000	0.000	0.000	0.000
143	K	138	VAL	0	0.118	-0.075	25.666	0.014	0.014	0.000	0.000	0.000	0.000
144	K	138	VAL	0	-0.054	0.105	24.361	-0.003	-0.003	0.000	0.000	0.000	0.000
145	K	139	VAL	0	0.061	-0.128	26.874	0.014	0.014	0.000	0.000	0.000	0.000
146	K	139	VAL	0	-0.059	0.108	29.239	0.000	0.000	0.000	0.000	0.000	0.000
147	K	140	TYR	0	0.062	-0.119	30.313	-0.010	-0.010	0.000	0.000	0.000	0.000
148	K	140	TYR	0	-0.032	0.134	32.412	0.000	0.000	0.000	0.000	0.000	0.000
149	K	141	LEU	0	0.075	-0.120	33.869	0.008	0.008	0.000	0.000	0.000	0.000
150	K	141	LEU	0	-0.087	0.123	32.953	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	142	PRO	0	0.054	-0.078	35.847	-0.005	-0.005	0.000	0.000	0.000	0.000
152	K	143	ILE	0	0.065	0.019	39.592	-0.001	-0.001	0.000	0.000	0.000	0.000
153	K	143	ILE	0	-0.046	0.101	41.988	0.000	0.000	0.000	0.000	0.000	0.000
154	K	144	ILE	0	0.141	-0.094	38.731	-0.003	-0.003	0.000	0.000	0.000	0.000
155	K	144	ILE	0	-0.041	0.112	35.264	0.000	0.000	0.000	0.000	0.000	0.000
156	K	145	LEU	0	0.063	-0.118	36.238	-0.005	-0.005	0.000	0.000	0.000	0.000
157	K	145	LEU	0	-0.073	0.118	32.964	0.000	0.000	0.000	0.000	0.000	0.000
158	K	146	SER	0	0.035	-0.085	37.064	-0.007	-0.007	0.000	0.000	0.000	0.000
159	K	146	SER	0	-0.037	0.057	40.140	0.003	0.003	0.000	0.000	0.000	0.000
160	K	147	LYS	0	-0.035	-0.115	39.969	0.001	0.001	0.000	0.000	0.000	0.000
161	K	147	LYS	1	0.869	1.059	41.699	0.048	0.048	0.000	0.000	0.000	0.000
162	K	148	ILE	0	0.158	-0.055	37.057	0.002	0.002	0.000	0.000	0.000	0.000
163	K	148	ILE	0	-0.081	0.105	35.159	0.000	0.000	0.000	0.000	0.000	0.000
164	K	149	LEU	0	0.013	-0.146	38.501	-0.001	-0.001	0.000	0.000	0.000	0.000
165	K	149	LEU	0	-0.051	0.136	39.941	0.000	0.000	0.000	0.000	0.000	0.000
166	K	150	PHE	0	0.124	-0.083	35.635	-0.004	-0.004	0.000	0.000	0.000	0.000
167	K	150	PHE	0	-0.084	0.086	33.247	0.000	0.000	0.000	0.000	0.000	0.000
168	K	151	ILE	0	0.060	-0.101	35.833	-0.010	-0.010	0.000	0.000	0.000	0.000
169	K	151	ILE	0	-0.051	0.124	38.849	0.000	0.000	0.000	0.000	0.000	0.000
170	K	152	ASP	0	0.118	-0.106	37.437	-0.007	-0.007	0.000	0.000	0.000	0.000
171	K	152	ASP	-1	-0.876	-0.797	38.071	-0.084	-0.084	0.000	0.000	0.000	0.000
172	K	153	PHE	0	0.117	-0.085	33.382	-0.001	-0.001	0.000	0.000	0.000	0.000
173	K	153	PHE	0	-0.090	0.088	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
174	K	154	TRP	0	0.088	-0.083	32.563	-0.012	-0.012	0.000	0.000	0.000	0.000
175	K	154	TRP	0	-0.079	0.091	30.802	-0.004	-0.004	0.000	0.000	0.000	0.000
176	K	155	HIS	0	0.023	-0.134	33.851	-0.010	-0.010	0.000	0.000	0.000	0.000
177	K	155	HIS	0	-0.049	0.117	37.204	0.005	0.005	0.000	0.000	0.000	0.000
178	K	156	TRP	0	0.159	-0.057	32.996	-0.002	-0.002	0.000	0.000	0.000	0.000
179	K	156	TRP	0	-0.103	0.083	26.595	-0.004	-0.004	0.000	0.000	0.000	0.000
180	K	157	LEU	0	0.094	-0.103	29.550	-0.003	-0.003	0.000	0.000	0.000	0.000
181	K	157	LEU	0	-0.111	0.106	27.855	-0.002	-0.002	0.000	0.000	0.000	0.000
182	K	158	GLY	0	-0.004	-0.126	30.021	-0.012	-0.012	0.000	0.000	0.000	0.000
183	K	159	SER	0	0.066	0.012	32.443	-0.006	-0.006	0.000	0.000	0.000	0.000
184	K	159	SER	0	-0.001	0.096	32.873	0.006	0.006	0.000	0.000	0.000	0.000
185	K	160	ILE	0	-0.029	-0.137	28.009	0.006	0.006	0.000	0.000	0.000	0.000
186	K	160	ILE	0	-0.089	0.116	25.987	-0.002	-0.002	0.000	0.000	0.000	0.000
187	K	161	PHE	0	0.034	-0.099	27.696	-0.010	-0.010	0.000	0.000	0.000	0.000
188	K	161	PHE	0	-0.095	0.076	23.362	-0.004	-0.004	0.000	0.000	0.000	0.000
189	K	162	TYR	0	0.066	-0.079	28.534	-0.010	-0.010	0.000	0.000	0.000	0.000
190	K	162	TYR	0	-0.096	0.080	31.609	-0.001	-0.001	0.000	0.000	0.000	0.000
191	K	163	LYS	0	0.042	-0.084	31.904	-0.001	-0.001	0.000	0.000	0.000	0.000
192	K	163	LYS	1	0.841	1.053	27.759	0.192	0.192	0.000	0.000	0.000	0.000
193	K	164	GLY	0	0.019	-0.112	33.418	0.011	0.011	0.000	0.000	0.000	0.000
194	K	165	GLY	0	0.032	0.000	35.315	-0.006	-0.006	0.000	0.000	0.000	0.000
195	K	166	PHE	0	0.045	0.010	37.574	0.010	0.010	0.000	0.000	0.000	0.000
196	K	166	PHE	0	-0.039	0.098	36.565	-0.001	-0.001	0.000	0.000	0.000	0.000
197	K	167	LYS	0	0.055	-0.079	38.425	-0.005	-0.005	0.000	0.000	0.000	0.000
198	K	167	LYS	1	0.843	1.036	40.821	0.108	0.108	0.000	0.000	0.000	0.000
199	K	168	ILE	0	0.064	-0.102	39.679	-0.003	-0.003	0.000	0.000	0.000	0.000
200	K	168	ILE	0	-0.053	0.109	37.807	0.000	0.000	0.000	0.000	0.000	0.000
201	K	169	VAL	0	0.071	-0.061	40.502	0.000	0.000	0.000	0.000	0.000	0.000
202	K	169	VAL	0	-0.117	0.052	42.868	0.001	0.001	0.000	0.000	0.000	0.000
203	K	170	SER	0	0.105	-0.071	44.275	0.001	0.001	0.000	0.000	0.000	0.000
204	K	170	SER	0	-0.043	0.061	46.644	0.002	0.002	0.000	0.000	0.000	0.000
205	K	171	ASN	0	0.091	-0.061	43.051	-0.006	-0.006	0.000	0.000	0.000	0.000
206	K	171	ASN	0	-0.109	0.068	41.816	0.004	0.004	0.000	0.000	0.000	0.000
207	K	172	THR	0	-0.050	-0.052	43.111	0.003	0.003	0.000	0.000	0.000	0.000
208	K	172	THR	0	-0.058	0.018	45.155	0.001	0.001	0.000	0.000	0.000	0.000
209	K	173	ALA	0	0.184	-0.055	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
210	K	173	ALA	0	-0.070	0.106	44.651	0.000	0.000	0.000	0.000	0.000	0.000
211	K	174	LEU	0	-0.012	-0.157	40.268	-0.001	-0.001	0.000	0.000	0.000	0.000
212	K	174	LEU	0	-0.058	0.125	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
213	K	175	GLY	0	0.049	-0.069	38.676	0.003	0.003	0.000	0.000	0.000	0.000
214	K	176	TRP	0	0.083	0.010	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
215	K	176	TRP	0	-0.011	0.107	33.677	0.003	0.003	0.000	0.000	0.000	0.000
216	K	177	LEU	0	0.089	-0.106	34.082	0.005	0.005	0.000	0.000	0.000	0.000
217	K	177	LEU	0	-0.078	0.121	30.748	0.000	0.000	0.000	0.000	0.000	0.000
218	K	178	GLY	0	0.060	-0.089	35.153	-0.003	-0.003	0.000	0.000	0.000	0.000
219	K	179	TRP	0	0.145	0.021	36.249	0.002	0.002	0.000	0.000	0.000	0.000
220	K	179	TRP	0	-0.072	0.102	40.181	0.001	0.001	0.000	0.000	0.000	0.000
221	K	180	TYR	0	0.107	-0.086	36.858	0.006	0.006	0.000	0.000	0.000	0.000
222	K	180	TYR	0	-0.076	0.098	33.486	-0.003	-0.003	0.000	0.000	0.000	0.000
223	K	181	ILE	0	0.069	-0.087	34.126	0.001	0.001	0.000	0.000	0.000	0.000
224	K	181	ILE	0	-0.088	0.101	31.192	-0.001	-0.001	0.000	0.000	0.000	0.000
225	K	182	LEU	0	0.137	-0.079	35.136	0.000	0.000	0.000	0.000	0.000	0.000
226	K	182	LEU	0	-0.085	0.103	38.357	0.001	0.001	0.000	0.000	0.000	0.000
227	K	183	CYS	0	0.071	-0.119	38.192	0.004	0.004	0.000	0.000	0.000	0.000
228	K	183	CYS	0	-0.082	0.129	39.997	-0.001	-0.001	0.000	0.000	0.000	0.000
229	K	184	SER	0	0.060	-0.092	36.427	0.009	0.009	0.000	0.000	0.000	0.000
230	K	184	SER	0	-0.053	0.070	35.795	-0.003	-0.003	0.000	0.000	0.000	0.000
231	K	185	PHE	0	0.101	-0.073	36.451	0.001	0.001	0.000	0.000	0.000	0.000
232	K	185	PHE	0	-0.106	0.088	35.353	0.000	0.000	0.000	0.000	0.000	0.000
233	K	186	ALA	0	0.104	-0.087	37.128	0.003	0.003	0.000	0.000	0.000	0.000
234	K	186	ALA	0	-0.075	0.106	41.585	0.001	0.001	0.000	0.000	0.000	0.000
235	K	187	THR	0	0.017	-0.102	40.766	0.006	0.006	0.000	0.000	0.000	0.000
236	K	187	THR	0	-0.046	0.062	40.327	0.001	0.001	0.000	0.000	0.000	0.000
237	K	188	SER	0	0.073	-0.072	37.399	0.006	0.006	0.000	0.000	0.000	0.000
238	K	188	SER	0	-0.034	0.065	36.804	-0.005	-0.005	0.000	0.000	0.000	0.000
239	K	189	THR	0	-0.010	-0.076	38.918	0.000	0.000	0.000	0.000	0.000	0.000
240	K	189	THR	0	-0.084	0.048	38.772	0.001	0.001	0.000	0.000	0.000	0.000
241	K	190	VAL	0	0.008	-0.122	40.526	0.005	0.005	0.000	0.000	0.000	0.000
242	K	190	VAL	0	-0.066	0.115	43.825	0.001	0.001	0.000	0.000	0.000	0.000
243	K	191	LEU	0	0.167	-0.062	42.636	0.006	0.006	0.000	0.000	0.000	0.000
244	K	191	LEU	0	-0.061	0.102	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
245	K	192	ARG	0	0.010	-0.106	40.089	0.003	0.003	0.000	0.000	0.000	0.000
246	K	192	ARG	1	0.856	1.041	33.533	0.129	0.129	0.000	0.000	0.000	0.000
247	K	193	LYS	0	0.051	-0.075	41.413	0.001	0.001	0.000	0.000	0.000	0.000
248	K	193	LYS	1	0.803	1.013	42.923	0.079	0.079	0.000	0.000	0.000	0.000
249	K	194	ILE	0	-0.082	-0.131	44.742	0.004	0.004	0.000	0.000	0.000	0.000
250	K	194	ILE	0	0.038	0.037	45.884	0.000	0.000	0.000	0.000	0.000	0.000

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