FMO DATABASE

FMODB ID: 154KZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1039361.874231
FMO2-HF: Nuclear repulsion	987498.527583
FMO2-HF: Total energy	-51863.346648
FMO2-MP2: Total energy	-52018.175017

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.
-10.262	-6.354	1.352	-2.425	-2.835	0.015

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 : 0.140 / q_NPA : 0.040

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	-0.063	0.107	4.389	-1.221	-0.865	0.000	-0.106	-0.250	0.000
5	K	7	ASP	0	0.138	-0.090	3.219	-1.276	0.489	0.011	-0.889	-0.887	0.003
6	K	7	ASP	-1	-0.934	-0.816	3.961	2.328	2.466	0.001	-0.050	-0.089	0.000
7	K	8	ILE	0	0.061	-0.083	3.486	-4.081	-3.132	0.024	-0.515	-0.458	0.004
8	K	8	ILE	0	-0.042	0.128	2.602	-0.739	-0.126	1.318	-0.839	-1.092	0.008
9	K	9	TYR	0	0.101	-0.078	4.469	-1.238	-1.151	-0.002	-0.026	-0.059	0.000
10	K	9	TYR	0	-0.104	0.064	4.983	-0.190	-0.190	0.000	0.000	0.000	0.000
11	K	10	TYR	0	0.048	-0.077	6.267	-0.414	-0.414	0.000	0.000	0.000	0.000
12	K	10	TYR	0	-0.083	0.074	8.095	-0.228	-0.228	0.000	0.000	0.000	0.000
13	K	11	LYS	0	0.168	-0.066	8.278	-0.360	-0.360	0.000	0.000	0.000	0.000
14	K	11	LYS	1	0.775	1.013	7.510	-2.781	-2.781	0.000	0.000	0.000	0.000
15	K	12	THR	0	-0.007	-0.104	9.105	-0.282	-0.282	0.000	0.000	0.000	0.000
16	K	12	THR	0	-0.067	0.035	8.307	-0.046	-0.046	0.000	0.000	0.000	0.000
17	K	13	LEU	0	0.022	-0.122	10.523	-0.147	-0.147	0.000	0.000	0.000	0.000
18	K	13	LEU	0	-0.027	0.124	10.507	-0.028	-0.028	0.000	0.000	0.000	0.000
19	K	14	ASP	0	0.085	-0.085	12.216	-0.160	-0.160	0.000	0.000	0.000	0.000
20	K	14	ASP	-1	-0.893	-0.810	12.327	0.634	0.634	0.000	0.000	0.000	0.000
21	K	15	ALA	0	0.095	-0.109	14.112	-0.144	-0.144	0.000	0.000	0.000	0.000
22	K	15	ALA	0	-0.066	0.118	15.070	0.019	0.019	0.000	0.000	0.000	0.000
23	K	16	ILE	0	0.060	-0.097	15.593	-0.062	-0.062	0.000	0.000	0.000	0.000
24	K	16	ILE	0	-0.107	0.085	14.609	-0.005	-0.005	0.000	0.000	0.000	0.000
25	K	17	PHE	0	0.063	-0.102	16.785	-0.055	-0.055	0.000	0.000	0.000	0.000
26	K	17	PHE	0	-0.074	0.088	16.087	-0.021	-0.021	0.000	0.000	0.000	0.000
27	K	18	MET	0	0.128	-0.092	18.172	-0.068	-0.068	0.000	0.000	0.000	0.000
28	K	18	MET	0	-0.096	0.118	17.589	-0.015	-0.015	0.000	0.000	0.000	0.000
29	K	19	PRO	0	-0.023	-0.135	19.829	-0.045	-0.045	0.000	0.000	0.000	0.000
30	K	20	ILE	0	0.051	0.002	22.258	-0.024	-0.024	0.000	0.000	0.000	0.000
31	K	20	ILE	0	-0.091	0.105	20.793	-0.002	-0.002	0.000	0.000	0.000	0.000
32	K	21	ILE	0	0.037	-0.100	21.098	-0.034	-0.034	0.000	0.000	0.000	0.000
33	K	21	ILE	0	-0.111	0.079	18.027	-0.003	-0.003	0.000	0.000	0.000	0.000
34	K	22	LYS	0	0.154	-0.075	22.514	-0.027	-0.027	0.000	0.000	0.000	0.000
35	K	22	LYS	1	0.853	1.049	22.904	-0.251	-0.251	0.000	0.000	0.000	0.000
36	K	23	VAL	0	0.037	-0.103	24.957	-0.017	-0.017	0.000	0.000	0.000	0.000
37	K	23	VAL	0	-0.098	0.097	27.214	0.001	0.001	0.000	0.000	0.000	0.000
38	K	24	LEU	0	0.104	-0.085	26.418	-0.015	-0.015	0.000	0.000	0.000	0.000
39	K	24	LEU	0	-0.084	0.108	25.207	0.000	0.000	0.000	0.000	0.000	0.000
40	K	25	HIS	0	0.147	-0.071	26.742	0.001	0.001	0.000	0.000	0.000	0.000
41	K	25	HIS	0	-0.114	0.095	29.650	0.003	0.003	0.000	0.000	0.000	0.000
42	K	26	PRO	0	0.046	-0.086	24.304	-0.001	-0.001	0.000	0.000	0.000	0.000
43	K	27	ALA	0	0.156	0.007	25.377	-0.010	-0.010	0.000	0.000	0.000	0.000
44	K	27	ALA	0	-0.113	0.082	29.584	-0.001	-0.001	0.000	0.000	0.000	0.000
45	K	28	LEU	0	-0.017	-0.130	27.564	-0.011	-0.011	0.000	0.000	0.000	0.000
46	K	28	LEU	0	-0.052	0.114	28.938	0.001	0.001	0.000	0.000	0.000	0.000
47	K	29	ALA	0	0.138	-0.086	23.935	0.001	0.001	0.000	0.000	0.000	0.000
48	K	29	ALA	0	-0.047	0.116	22.953	0.002	0.002	0.000	0.000	0.000	0.000
49	K	30	ILE	0	0.027	-0.120	22.749	0.012	0.012	0.000	0.000	0.000	0.000
50	K	30	ILE	0	-0.088	0.103	21.066	-0.004	-0.004	0.000	0.000	0.000	0.000
51	K	31	LEU	0	0.144	-0.068	23.797	-0.011	-0.011	0.000	0.000	0.000	0.000
52	K	31	LEU	0	-0.092	0.098	28.232	0.000	0.000	0.000	0.000	0.000	0.000
53	K	32	ILE	0	0.036	-0.110	25.789	-0.012	-0.012	0.000	0.000	0.000	0.000
54	K	32	ILE	0	-0.084	0.102	23.923	0.002	0.002	0.000	0.000	0.000	0.000
55	K	33	ILE	0	0.131	-0.092	21.073	0.003	0.003	0.000	0.000	0.000	0.000
56	K	33	ILE	0	-0.067	0.100	18.944	0.002	0.002	0.000	0.000	0.000	0.000
57	K	34	ALA	0	0.077	-0.107	21.842	-0.008	-0.008	0.000	0.000	0.000	0.000
58	K	34	ALA	0	-0.083	0.095	23.910	-0.003	-0.003	0.000	0.000	0.000	0.000
59	K	35	ILE	0	0.108	-0.083	23.833	-0.014	-0.014	0.000	0.000	0.000	0.000
60	K	35	ILE	0	-0.073	0.103	27.653	0.001	0.001	0.000	0.000	0.000	0.000
61	K	36	ILE	0	0.055	-0.094	23.986	-0.009	-0.009	0.000	0.000	0.000	0.000
62	K	36	ILE	0	-0.094	0.101	22.070	0.003	0.003	0.000	0.000	0.000	0.000
63	K	37	VAL	0	0.096	-0.134	21.150	0.006	0.006	0.000	0.000	0.000	0.000
64	K	37	VAL	0	-0.059	0.124	19.178	-0.003	-0.003	0.000	0.000	0.000	0.000
65	K	38	SER	0	0.015	-0.101	22.406	-0.017	-0.017	0.000	0.000	0.000	0.000
66	K	38	SER	0	-0.037	0.070	26.211	-0.002	-0.002	0.000	0.000	0.000	0.000
67	K	39	LEU	0	-0.011	-0.120	25.628	-0.013	-0.013	0.000	0.000	0.000	0.000
68	K	39	LEU	0	-0.037	0.123	27.293	0.002	0.002	0.000	0.000	0.000	0.000
69	K	40	ILE	0	0.087	-0.082	22.903	0.002	0.002	0.000	0.000	0.000	0.000
70	K	40	ILE	0	-0.082	0.086	20.987	0.003	0.003	0.000	0.000	0.000	0.000
71	K	41	ILE	0	0.014	-0.113	24.075	0.003	0.003	0.000	0.000	0.000	0.000
72	K	41	ILE	0	-0.114	0.090	21.409	-0.004	-0.004	0.000	0.000	0.000	0.000
73	K	42	ASN	0	0.109	-0.069	24.634	-0.009	-0.009	0.000	0.000	0.000	0.000
74	K	42	ASN	0	-0.141	0.041	28.716	-0.009	-0.009	0.000	0.000	0.000	0.000
75	K	43	ILE	0	0.038	-0.085	27.875	-0.004	-0.004	0.000	0.000	0.000	0.000
76	K	43	ILE	0	-0.085	0.079	28.534	0.002	0.002	0.000	0.000	0.000	0.000
77	K	44	ALA	0	-0.112	-0.162	25.142	-0.010	-0.010	0.000	0.000	0.000	0.000
78	K	44	ALA	0	0.057	0.048	24.342	0.003	0.003	0.000	0.000	0.000	0.000
79	K	102	PRO	0	0.067	0.003	21.166	-0.010	-0.010	0.000	0.000	0.000	0.000
80	K	103	MET	0	0.185	0.045	21.211	0.000	0.000	0.000	0.000	0.000	0.000
81	K	103	MET	0	-0.082	0.098	23.613	0.005	0.005	0.000	0.000	0.000	0.000
82	K	104	ILE	0	0.035	-0.137	20.165	-0.003	-0.003	0.000	0.000	0.000	0.000
83	K	104	ILE	0	-0.045	0.130	18.138	-0.001	-0.001	0.000	0.000	0.000	0.000
84	K	105	TYR	0	0.106	-0.100	16.732	-0.059	-0.059	0.000	0.000	0.000	0.000
85	K	105	TYR	0	-0.070	0.105	13.868	0.005	0.005	0.000	0.000	0.000	0.000
86	K	106	THR	0	0.010	-0.102	16.733	-0.013	-0.013	0.000	0.000	0.000	0.000
87	K	106	THR	0	0.012	0.105	20.572	0.009	0.009	0.000	0.000	0.000	0.000
88	K	107	TRP	0	0.117	-0.078	18.753	0.021	0.021	0.000	0.000	0.000	0.000
89	K	107	TRP	0	-0.075	0.100	18.337	0.016	0.016	0.000	0.000	0.000	0.000
90	K	108	VAL	0	0.011	-0.128	14.258	-0.032	-0.032	0.000	0.000	0.000	0.000
91	K	108	VAL	0	-0.064	0.116	12.313	-0.010	-0.010	0.000	0.000	0.000	0.000
92	K	109	PRO	0	0.049	-0.101	13.667	-0.062	-0.062	0.000	0.000	0.000	0.000
93	K	110	ILE	0	0.118	0.019	14.645	0.007	0.007	0.000	0.000	0.000	0.000
94	K	110	ILE	0	-0.052	0.120	18.047	0.004	0.004	0.000	0.000	0.000	0.000
95	K	111	ILE	0	0.103	-0.081	14.474	0.032	0.032	0.000	0.000	0.000	0.000
96	K	111	ILE	0	-0.084	0.112	12.741	-0.008	-0.008	0.000	0.000	0.000	0.000
97	K	112	LEU	0	0.079	-0.114	10.508	-0.121	-0.121	0.000	0.000	0.000	0.000
98	K	112	LEU	0	-0.086	0.108	9.431	-0.017	-0.017	0.000	0.000	0.000	0.000
99	K	113	ILE	0	0.071	-0.104	11.478	0.042	0.042	0.000	0.000	0.000	0.000
100	K	113	ILE	0	-0.062	0.117	14.563	0.010	0.010	0.000	0.000	0.000	0.000
101	K	114	PHE	0	0.053	-0.112	14.230	0.060	0.060	0.000	0.000	0.000	0.000
102	K	114	PHE	0	-0.092	0.094	15.132	-0.005	-0.005	0.000	0.000	0.000	0.000
103	K	115	ILE	0	0.083	-0.108	10.577	0.112	0.112	0.000	0.000	0.000	0.000
104	K	115	ILE	0	-0.097	0.115	7.917	-0.056	-0.056	0.000	0.000	0.000	0.000
105	K	116	TYR	0	0.097	-0.118	11.448	-0.031	-0.031	0.000	0.000	0.000	0.000
106	K	116	TYR	0	-0.096	0.073	10.691	-0.025	-0.025	0.000	0.000	0.000	0.000
107	K	117	LEU	0	0.019	-0.116	12.152	0.077	0.077	0.000	0.000	0.000	0.000
108	K	117	LEU	0	-0.047	0.120	16.379	0.003	0.003	0.000	0.000	0.000	0.000
109	K	118	ARG	0	0.078	-0.092	14.785	0.063	0.063	0.000	0.000	0.000	0.000
110	K	118	ARG	1	0.851	1.066	13.906	0.392	0.392	0.000	0.000	0.000	0.000
111	K	119	HIS	0	0.056	-0.078	12.221	-0.015	-0.015	0.000	0.000	0.000	0.000
112	K	119	HIS	1	0.784	1.001	11.493	-0.254	-0.254	0.000	0.000	0.000	0.000
113	K	120	VAL	0	0.065	-0.111	13.623	0.048	0.048	0.000	0.000	0.000	0.000
114	K	120	VAL	0	-0.091	0.115	14.631	0.004	0.004	0.000	0.000	0.000	0.000
115	K	121	TYR	0	0.069	-0.106	16.488	0.024	0.024	0.000	0.000	0.000	0.000
116	K	121	TYR	0	-0.045	0.101	19.162	0.006	0.006	0.000	0.000	0.000	0.000
117	K	122	GLY	0	-0.010	-0.104	17.830	-0.010	-0.010	0.000	0.000	0.000	0.000
118	K	123	PHE	0	0.192	0.039	19.061	0.037	0.037	0.000	0.000	0.000	0.000
119	K	123	PHE	0	-0.126	0.090	20.460	-0.003	-0.003	0.000	0.000	0.000	0.000
120	K	124	GLY	0	-0.080	-0.142	18.132	-0.044	-0.044	0.000	0.000	0.000	0.000
121	K	125	GLY	0	-0.022	-0.002	16.504	0.020	0.020	0.000	0.000	0.000	0.000
122	K	126	VAL	0	0.136	0.023	16.834	0.003	0.003	0.000	0.000	0.000	0.000
123	K	126	VAL	0	-0.088	0.099	16.173	0.008	0.008	0.000	0.000	0.000	0.000
124	K	127	TYR	0	0.124	-0.043	17.965	0.020	0.020	0.000	0.000	0.000	0.000
125	K	127	TYR	0	-0.127	0.062	21.038	-0.007	-0.007	0.000	0.000	0.000	0.000
126	K	128	GLN	0	0.142	-0.056	21.282	0.012	0.012	0.000	0.000	0.000	0.000
127	K	128	GLN	0	-0.073	0.078	21.336	-0.022	-0.022	0.000	0.000	0.000	0.000
128	K	129	GLU	0	-0.001	-0.121	19.769	-0.021	-0.021	0.000	0.000	0.000	0.000
129	K	129	GLU	-1	-1.038	-0.880	18.737	0.237	0.237	0.000	0.000	0.000	0.000
130	K	130	LEU	0	0.130	-0.092	21.227	0.002	0.002	0.000	0.000	0.000	0.000
131	K	130	LEU	0	-0.168	0.073	21.751	0.009	0.009	0.000	0.000	0.000	0.000
132	K	131	ASN	0	0.014	-0.122	23.043	0.001	0.001	0.000	0.000	0.000	0.000
133	K	131	ASN	0	-0.127	0.063	25.752	0.013	0.013	0.000	0.000	0.000	0.000
134	K	132	PRO	0	0.067	-0.066	25.593	-0.015	-0.015	0.000	0.000	0.000	0.000
135	K	133	GLY	0	-0.020	-0.029	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
136	K	134	TRP	0	0.066	0.009	27.882	-0.008	-0.008	0.000	0.000	0.000	0.000
137	K	134	TRP	0	-0.049	0.114	22.752	0.002	0.002	0.000	0.000	0.000	0.000
138	K	135	ASN	0	0.070	-0.078	28.095	-0.007	-0.007	0.000	0.000	0.000	0.000
139	K	135	ASN	0	-0.100	0.063	31.445	0.007	0.007	0.000	0.000	0.000	0.000
140	K	136	GLY	0	0.034	-0.085	26.403	-0.016	-0.016	0.000	0.000	0.000	0.000
141	K	137	VAL	0	0.027	-0.032	26.737	0.007	0.007	0.000	0.000	0.000	0.000
142	K	137	VAL	0	-0.081	0.112	29.675	-0.001	-0.001	0.000	0.000	0.000	0.000
143	K	138	VAL	0	0.090	-0.083	25.933	0.013	0.013	0.000	0.000	0.000	0.000
144	K	138	VAL	0	-0.053	0.109	24.805	-0.002	-0.002	0.000	0.000	0.000	0.000
145	K	139	VAL	0	0.061	-0.137	27.247	0.013	0.013	0.000	0.000	0.000	0.000
146	K	139	VAL	0	-0.049	0.114	29.321	0.000	0.000	0.000	0.000	0.000	0.000
147	K	140	TYR	0	0.076	-0.115	30.671	-0.011	-0.011	0.000	0.000	0.000	0.000
148	K	140	TYR	0	-0.060	0.132	32.738	0.000	0.000	0.000	0.000	0.000	0.000
149	K	141	LEU	0	0.081	-0.132	34.169	0.008	0.008	0.000	0.000	0.000	0.000
150	K	141	LEU	0	-0.081	0.134	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	142	PRO	0	0.043	-0.080	35.905	-0.006	-0.006	0.000	0.000	0.000	0.000
152	K	143	ILE	0	0.118	0.044	39.591	0.000	0.000	0.000	0.000	0.000	0.000
153	K	143	ILE	0	-0.052	0.092	41.962	0.000	0.000	0.000	0.000	0.000	0.000
154	K	144	ILE	0	0.084	-0.113	38.603	-0.004	-0.004	0.000	0.000	0.000	0.000
155	K	144	ILE	0	-0.027	0.112	35.097	0.000	0.000	0.000	0.000	0.000	0.000
156	K	145	LEU	0	0.070	-0.121	36.408	-0.004	-0.004	0.000	0.000	0.000	0.000
157	K	145	LEU	0	-0.091	0.117	33.253	0.000	0.000	0.000	0.000	0.000	0.000
158	K	146	SER	0	0.091	-0.077	37.173	-0.007	-0.007	0.000	0.000	0.000	0.000
159	K	146	SER	0	-0.059	0.043	40.709	0.003	0.003	0.000	0.000	0.000	0.000
160	K	147	LYS	0	-0.038	-0.091	40.545	-0.002	-0.002	0.000	0.000	0.000	0.000
161	K	147	LYS	1	0.859	1.057	41.926	0.038	0.038	0.000	0.000	0.000	0.000
162	K	148	ILE	0	0.144	-0.062	37.167	0.002	0.002	0.000	0.000	0.000	0.000
163	K	148	ILE	0	-0.087	0.102	35.375	0.000	0.000	0.000	0.000	0.000	0.000
164	K	149	LEU	0	0.025	-0.144	38.629	-0.002	-0.002	0.000	0.000	0.000	0.000
165	K	149	LEU	0	-0.074	0.128	39.946	-0.001	-0.001	0.000	0.000	0.000	0.000
166	K	150	PHE	0	0.134	-0.081	36.000	-0.003	-0.003	0.000	0.000	0.000	0.000
167	K	150	PHE	0	-0.079	0.087	33.539	0.000	0.000	0.000	0.000	0.000	0.000
168	K	151	ILE	0	0.067	-0.097	36.004	-0.008	-0.008	0.000	0.000	0.000	0.000
169	K	151	ILE	0	-0.049	0.122	38.573	0.000	0.000	0.000	0.000	0.000	0.000
170	K	152	ASP	0	0.177	-0.093	37.323	-0.006	-0.006	0.000	0.000	0.000	0.000
171	K	152	ASP	-1	-0.929	-0.804	38.130	-0.068	-0.068	0.000	0.000	0.000	0.000
172	K	153	PHE	0	0.076	-0.102	33.446	0.001	0.001	0.000	0.000	0.000	0.000
173	K	153	PHE	0	-0.087	0.091	28.209	-0.001	-0.001	0.000	0.000	0.000	0.000
174	K	154	TRP	0	0.114	-0.072	32.701	-0.009	-0.009	0.000	0.000	0.000	0.000
175	K	154	TRP	0	-0.087	0.082	30.897	-0.004	-0.004	0.000	0.000	0.000	0.000
176	K	155	HIS	0	0.007	-0.143	33.809	-0.009	-0.009	0.000	0.000	0.000	0.000
177	K	155	HIS	0	-0.036	0.121	37.354	0.005	0.005	0.000	0.000	0.000	0.000
178	K	156	TRP	0	0.157	-0.064	33.245	-0.001	-0.001	0.000	0.000	0.000	0.000
179	K	156	TRP	0	-0.105	0.087	26.788	-0.003	-0.003	0.000	0.000	0.000	0.000
180	K	157	LEU	0	0.074	-0.120	29.845	-0.001	-0.001	0.000	0.000	0.000	0.000
181	K	157	LEU	0	-0.108	0.107	27.682	-0.002	-0.002	0.000	0.000	0.000	0.000
182	K	158	GLY	0	-0.022	-0.145	30.203	-0.011	-0.011	0.000	0.000	0.000	0.000
183	K	159	SER	0	0.044	0.000	32.631	-0.006	-0.006	0.000	0.000	0.000	0.000
184	K	159	SER	0	0.003	0.096	32.782	0.006	0.006	0.000	0.000	0.000	0.000
185	K	160	ILE	0	-0.053	-0.148	28.264	0.006	0.006	0.000	0.000	0.000	0.000
186	K	160	ILE	0	-0.078	0.123	26.408	-0.002	-0.002	0.000	0.000	0.000	0.000
187	K	161	PHE	0	0.058	-0.087	27.921	-0.007	-0.007	0.000	0.000	0.000	0.000
188	K	161	PHE	0	-0.088	0.080	23.704	-0.004	-0.004	0.000	0.000	0.000	0.000
189	K	162	TYR	0	0.043	-0.075	28.780	-0.009	-0.009	0.000	0.000	0.000	0.000
190	K	162	TYR	0	-0.092	0.093	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
191	K	163	LYS	0	0.103	-0.056	32.173	-0.002	-0.002	0.000	0.000	0.000	0.000
192	K	163	LYS	1	0.828	1.042	27.867	0.153	0.153	0.000	0.000	0.000	0.000
193	K	164	GLY	0	0.000	-0.119	33.580	0.010	0.010	0.000	0.000	0.000	0.000
194	K	165	GLY	0	0.012	-0.004	35.393	-0.007	-0.007	0.000	0.000	0.000	0.000
195	K	166	PHE	0	0.038	-0.017	38.054	0.009	0.009	0.000	0.000	0.000	0.000
196	K	166	PHE	0	-0.045	0.098	37.034	-0.001	-0.001	0.000	0.000	0.000	0.000
197	K	167	LYS	0	0.087	-0.074	38.795	-0.004	-0.004	0.000	0.000	0.000	0.000
198	K	167	LYS	1	0.858	1.049	41.387	0.089	0.089	0.000	0.000	0.000	0.000
199	K	168	ILE	0	0.062	-0.089	40.001	-0.003	-0.003	0.000	0.000	0.000	0.000
200	K	168	ILE	0	-0.056	0.110	38.314	0.000	0.000	0.000	0.000	0.000	0.000
201	K	169	VAL	0	0.053	-0.083	40.838	0.000	0.000	0.000	0.000	0.000	0.000
202	K	169	VAL	0	-0.090	0.075	42.938	0.001	0.001	0.000	0.000	0.000	0.000
203	K	170	SER	0	0.096	-0.075	44.072	0.000	0.000	0.000	0.000	0.000	0.000
204	K	170	SER	0	-0.044	0.067	47.394	0.002	0.002	0.000	0.000	0.000	0.000
205	K	171	ASN	0	0.103	-0.036	43.383	-0.005	-0.005	0.000	0.000	0.000	0.000
206	K	171	ASN	0	-0.102	0.064	42.108	0.003	0.003	0.000	0.000	0.000	0.000
207	K	172	THR	0	0.014	-0.034	43.532	0.001	0.001	0.000	0.000	0.000	0.000
208	K	172	THR	0	-0.065	0.017	45.909	0.001	0.001	0.000	0.000	0.000	0.000
209	K	173	ALA	0	0.143	-0.070	43.612	-0.002	-0.002	0.000	0.000	0.000	0.000
210	K	173	ALA	0	-0.067	0.107	44.578	0.000	0.000	0.000	0.000	0.000	0.000
211	K	174	LEU	0	-0.029	-0.183	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
212	K	174	LEU	0	-0.039	0.118	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
213	K	175	GLY	0	0.005	-0.061	38.645	0.002	0.002	0.000	0.000	0.000	0.000
214	K	176	TRP	0	0.112	0.013	38.799	0.003	0.003	0.000	0.000	0.000	0.000
215	K	176	TRP	0	-0.012	0.115	33.587	0.003	0.003	0.000	0.000	0.000	0.000
216	K	177	LEU	0	0.085	-0.107	34.292	0.003	0.003	0.000	0.000	0.000	0.000
217	K	177	LEU	0	-0.080	0.122	30.892	0.000	0.000	0.000	0.000	0.000	0.000
218	K	178	GLY	0	0.048	-0.095	35.521	-0.002	-0.002	0.000	0.000	0.000	0.000
219	K	179	TRP	0	0.147	0.013	36.685	0.002	0.002	0.000	0.000	0.000	0.000
220	K	179	TRP	0	-0.054	0.120	40.456	0.001	0.001	0.000	0.000	0.000	0.000
221	K	180	TYR	0	0.104	-0.088	36.792	0.006	0.006	0.000	0.000	0.000	0.000
222	K	180	TYR	0	-0.077	0.102	33.985	-0.003	-0.003	0.000	0.000	0.000	0.000
223	K	181	ILE	0	0.057	-0.107	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
224	K	181	ILE	0	-0.083	0.105	31.387	-0.001	-0.001	0.000	0.000	0.000	0.000
225	K	182	LEU	0	0.120	-0.087	35.333	-0.001	-0.001	0.000	0.000	0.000	0.000
226	K	182	LEU	0	-0.068	0.111	38.596	0.001	0.001	0.000	0.000	0.000	0.000
227	K	183	CYS	0	0.067	-0.114	38.393	0.005	0.005	0.000	0.000	0.000	0.000
228	K	183	CYS	0	-0.080	0.133	40.003	-0.001	-0.001	0.000	0.000	0.000	0.000
229	K	184	SER	0	0.074	-0.094	36.422	0.008	0.008	0.000	0.000	0.000	0.000
230	K	184	SER	0	-0.038	0.080	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
231	K	185	PHE	0	0.078	-0.086	36.544	-0.002	-0.002	0.000	0.000	0.000	0.000
232	K	185	PHE	0	-0.100	0.089	35.622	0.000	0.000	0.000	0.000	0.000	0.000
233	K	186	ALA	0	0.070	-0.108	37.207	0.003	0.003	0.000	0.000	0.000	0.000
234	K	186	ALA	0	-0.053	0.124	41.577	0.001	0.001	0.000	0.000	0.000	0.000
235	K	187	THR	0	-0.004	-0.111	40.254	0.007	0.007	0.000	0.000	0.000	0.000
236	K	187	THR	0	-0.057	0.057	40.169	0.001	0.001	0.000	0.000	0.000	0.000
237	K	188	SER	0	0.056	-0.083	37.528	0.006	0.006	0.000	0.000	0.000	0.000
238	K	188	SER	0	-0.031	0.061	37.097	-0.005	-0.005	0.000	0.000	0.000	0.000
239	K	189	THR	0	-0.005	-0.080	39.057	-0.001	-0.001	0.000	0.000	0.000	0.000
240	K	189	THR	0	-0.074	0.047	39.068	0.001	0.001	0.000	0.000	0.000	0.000
241	K	190	VAL	0	-0.012	-0.152	40.607	0.003	0.003	0.000	0.000	0.000	0.000
242	K	190	VAL	0	-0.047	0.126	43.908	0.001	0.001	0.000	0.000	0.000	0.000
243	K	191	LEU	0	0.113	-0.068	42.686	0.006	0.006	0.000	0.000	0.000	0.000
244	K	191	LEU	0	-0.063	0.107	39.670	-0.001	-0.001	0.000	0.000	0.000	0.000
245	K	192	ARG	0	0.060	-0.095	40.176	0.002	0.002	0.000	0.000	0.000	0.000
246	K	192	ARG	1	0.867	1.053	33.638	0.131	0.131	0.000	0.000	0.000	0.000
247	K	193	LYS	0	0.047	-0.073	41.495	0.001	0.001	0.000	0.000	0.000	0.000
248	K	193	LYS	1	0.862	1.047	42.901	0.076	0.076	0.000	0.000	0.000	0.000
249	K	194	ILE	0	-0.094	-0.133	44.511	0.003	0.003	0.000	0.000	0.000	0.000
250	K	194	ILE	0	0.032	0.040	45.879	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)