FMO DATABASE

FMODB ID: 8G2MY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1040632.095844
FMO2-HF: Nuclear repulsion	988771.532403
FMO2-HF: Total energy	-51860.563441
FMO2-MP2: Total energy	-52015.553199

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.
-9.334	-5.879	1.612	-2.118	-2.948	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 : 0.151 / q_NPA : 0.026

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	-0.060	0.109	3.866	-1.042	-0.765	0.001	0.033	-0.311	0.000
5	K	7	ASP	0	0.168	-0.087	3.345	-0.658	1.066	0.005	-0.869	-0.860	0.003
6	K	7	ASP	-1	-0.999	-0.847	4.295	1.882	1.957	-0.001	-0.022	-0.052	0.000
7	K	8	ILE	0	0.040	-0.125	3.485	-4.086	-3.121	0.025	-0.527	-0.463	0.005
8	K	8	ILE	0	-0.052	0.143	2.670	-0.433	-0.101	1.584	-0.707	-1.208	0.009
9	K	9	TYR	0	0.128	-0.055	4.498	-1.227	-1.145	-0.002	-0.026	-0.054	0.000
10	K	9	TYR	0	-0.080	0.107	5.070	-0.204	-0.204	0.000	0.000	0.000	0.000
11	K	10	TYR	0	0.040	-0.089	6.289	-0.418	-0.418	0.000	0.000	0.000	0.000
12	K	10	TYR	0	-0.074	0.084	8.011	-0.235	-0.235	0.000	0.000	0.000	0.000
13	K	11	LYS	0	0.142	-0.066	8.280	-0.334	-0.334	0.000	0.000	0.000	0.000
14	K	11	LYS	1	0.853	1.066	7.476	-2.673	-2.673	0.000	0.000	0.000	0.000
15	K	12	THR	0	-0.002	-0.090	9.143	-0.285	-0.285	0.000	0.000	0.000	0.000
16	K	12	THR	0	-0.084	0.013	8.204	0.011	0.011	0.000	0.000	0.000	0.000
17	K	13	LEU	0	0.059	-0.116	10.556	-0.137	-0.137	0.000	0.000	0.000	0.000
18	K	13	LEU	0	-0.052	0.124	10.332	-0.029	-0.029	0.000	0.000	0.000	0.000
19	K	14	ASP	0	0.077	-0.098	12.244	-0.159	-0.159	0.000	0.000	0.000	0.000
20	K	14	ASP	-1	-0.898	-0.835	12.151	0.618	0.618	0.000	0.000	0.000	0.000
21	K	15	ALA	0	0.097	-0.115	14.111	-0.138	-0.138	0.000	0.000	0.000	0.000
22	K	15	ALA	0	-0.058	0.122	15.130	0.018	0.018	0.000	0.000	0.000	0.000
23	K	16	ILE	0	0.053	-0.105	15.625	-0.058	-0.058	0.000	0.000	0.000	0.000
24	K	16	ILE	0	-0.097	0.097	14.867	-0.005	-0.005	0.000	0.000	0.000	0.000
25	K	17	PHE	0	0.073	-0.113	16.808	-0.050	-0.050	0.000	0.000	0.000	0.000
26	K	17	PHE	0	-0.090	0.087	15.605	-0.022	-0.022	0.000	0.000	0.000	0.000
27	K	18	MET	0	0.136	-0.092	18.196	-0.065	-0.065	0.000	0.000	0.000	0.000
28	K	18	MET	0	-0.114	0.101	17.476	-0.013	-0.013	0.000	0.000	0.000	0.000
29	K	19	PRO	0	-0.024	-0.125	19.829	-0.044	-0.044	0.000	0.000	0.000	0.000
30	K	20	ILE	0	0.035	-0.019	22.280	-0.024	-0.024	0.000	0.000	0.000	0.000
31	K	20	ILE	0	-0.089	0.123	20.391	-0.001	-0.001	0.000	0.000	0.000	0.000
32	K	21	ILE	0	0.046	-0.094	21.131	-0.033	-0.033	0.000	0.000	0.000	0.000
33	K	21	ILE	0	-0.117	0.076	17.935	-0.001	-0.001	0.000	0.000	0.000	0.000
34	K	22	LYS	0	0.150	-0.071	22.514	-0.025	-0.025	0.000	0.000	0.000	0.000
35	K	22	LYS	1	0.842	1.058	23.010	-0.244	-0.244	0.000	0.000	0.000	0.000
36	K	23	VAL	0	0.046	-0.105	24.957	-0.016	-0.016	0.000	0.000	0.000	0.000
37	K	23	VAL	0	-0.108	0.098	26.935	0.001	0.001	0.000	0.000	0.000	0.000
38	K	24	LEU	0	0.106	-0.096	26.408	-0.014	-0.014	0.000	0.000	0.000	0.000
39	K	24	LEU	0	-0.105	0.117	25.092	0.000	0.000	0.000	0.000	0.000	0.000
40	K	25	HIS	0	0.166	-0.069	26.742	0.000	0.000	0.000	0.000	0.000	0.000
41	K	25	HIS	0	-0.108	0.097	29.699	0.004	0.004	0.000	0.000	0.000	0.000
42	K	26	PRO	0	0.054	-0.080	24.499	-0.002	-0.002	0.000	0.000	0.000	0.000
43	K	27	ALA	0	0.148	0.007	25.377	-0.011	-0.011	0.000	0.000	0.000	0.000
44	K	27	ALA	0	-0.116	0.088	29.562	0.000	0.000	0.000	0.000	0.000	0.000
45	K	28	LEU	0	-0.011	-0.146	27.563	-0.011	-0.011	0.000	0.000	0.000	0.000
46	K	28	LEU	0	-0.050	0.125	28.913	0.001	0.001	0.000	0.000	0.000	0.000
47	K	29	ALA	0	0.141	-0.096	23.919	0.001	0.001	0.000	0.000	0.000	0.000
48	K	29	ALA	0	-0.038	0.120	22.950	0.002	0.002	0.000	0.000	0.000	0.000
49	K	30	ILE	0	0.042	-0.129	22.750	0.012	0.012	0.000	0.000	0.000	0.000
50	K	30	ILE	0	-0.088	0.114	21.279	-0.004	-0.004	0.000	0.000	0.000	0.000
51	K	31	LEU	0	0.130	-0.089	23.795	-0.010	-0.010	0.000	0.000	0.000	0.000
52	K	31	LEU	0	-0.101	0.103	28.239	0.000	0.000	0.000	0.000	0.000	0.000
53	K	32	ILE	0	0.046	-0.116	25.774	-0.011	-0.011	0.000	0.000	0.000	0.000
54	K	32	ILE	0	-0.086	0.116	23.844	0.002	0.002	0.000	0.000	0.000	0.000
55	K	33	ILE	0	0.129	-0.100	21.061	0.005	0.005	0.000	0.000	0.000	0.000
56	K	33	ILE	0	-0.068	0.109	18.908	0.001	0.001	0.000	0.000	0.000	0.000
57	K	34	ALA	0	0.083	-0.110	21.835	-0.007	-0.007	0.000	0.000	0.000	0.000
58	K	34	ALA	0	-0.081	0.100	23.889	-0.003	-0.003	0.000	0.000	0.000	0.000
59	K	35	ILE	0	0.095	-0.098	23.824	-0.014	-0.014	0.000	0.000	0.000	0.000
60	K	35	ILE	0	-0.077	0.104	27.606	0.001	0.001	0.000	0.000	0.000	0.000
61	K	36	ILE	0	0.061	-0.108	23.879	-0.008	-0.008	0.000	0.000	0.000	0.000
62	K	36	ILE	0	-0.087	0.112	22.021	0.003	0.003	0.000	0.000	0.000	0.000
63	K	37	VAL	0	0.099	-0.118	21.201	0.007	0.007	0.000	0.000	0.000	0.000
64	K	37	VAL	0	-0.072	0.120	19.410	-0.003	-0.003	0.000	0.000	0.000	0.000
65	K	38	SER	0	0.050	-0.078	22.394	-0.016	-0.016	0.000	0.000	0.000	0.000
66	K	38	SER	0	-0.083	0.055	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
67	K	39	LEU	0	0.028	-0.124	25.613	-0.012	-0.012	0.000	0.000	0.000	0.000
68	K	39	LEU	0	-0.041	0.126	27.286	0.002	0.002	0.000	0.000	0.000	0.000
69	K	40	ILE	0	0.077	-0.088	22.885	0.003	0.003	0.000	0.000	0.000	0.000
70	K	40	ILE	0	-0.098	0.085	21.043	0.003	0.003	0.000	0.000	0.000	0.000
71	K	41	ILE	0	0.005	-0.138	24.047	0.003	0.003	0.000	0.000	0.000	0.000
72	K	41	ILE	0	-0.121	0.110	21.470	-0.004	-0.004	0.000	0.000	0.000	0.000
73	K	42	ASN	0	0.137	-0.073	24.614	-0.008	-0.008	0.000	0.000	0.000	0.000
74	K	42	ASN	0	-0.135	0.050	28.331	-0.008	-0.008	0.000	0.000	0.000	0.000
75	K	43	ILE	0	0.009	-0.083	27.839	-0.004	-0.004	0.000	0.000	0.000	0.000
76	K	43	ILE	0	-0.101	0.072	28.406	0.002	0.002	0.000	0.000	0.000	0.000
77	K	44	ALA	0	-0.092	-0.157	25.077	-0.003	-0.003	0.000	0.000	0.000	0.000
78	K	44	ALA	0	0.058	0.050	24.319	0.003	0.003	0.000	0.000	0.000	0.000
79	K	102	PRO	0	0.095	0.014	21.177	-0.004	-0.004	0.000	0.000	0.000	0.000
80	K	103	MET	0	0.180	0.030	21.182	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	103	MET	0	-0.093	0.105	23.416	0.005	0.005	0.000	0.000	0.000	0.000
82	K	104	ILE	0	0.056	-0.136	20.128	-0.003	-0.003	0.000	0.000	0.000	0.000
83	K	104	ILE	0	-0.037	0.143	18.075	0.000	0.000	0.000	0.000	0.000	0.000
84	K	105	TYR	0	0.108	-0.113	16.710	-0.058	-0.058	0.000	0.000	0.000	0.000
85	K	105	TYR	0	-0.057	0.115	13.673	0.006	0.006	0.000	0.000	0.000	0.000
86	K	106	THR	0	0.007	-0.096	16.705	-0.013	-0.013	0.000	0.000	0.000	0.000
87	K	106	THR	0	-0.021	0.088	20.437	0.009	0.009	0.000	0.000	0.000	0.000
88	K	107	TRP	0	0.114	-0.088	18.719	0.020	0.020	0.000	0.000	0.000	0.000
89	K	107	TRP	0	-0.062	0.107	18.345	0.013	0.013	0.000	0.000	0.000	0.000
90	K	108	VAL	0	-0.004	-0.135	14.320	-0.038	-0.038	0.000	0.000	0.000	0.000
91	K	108	VAL	0	-0.083	0.117	12.449	-0.007	-0.007	0.000	0.000	0.000	0.000
92	K	109	PRO	0	0.049	-0.124	13.653	-0.068	-0.068	0.000	0.000	0.000	0.000
93	K	110	ILE	0	0.152	0.016	14.624	0.003	0.003	0.000	0.000	0.000	0.000
94	K	110	ILE	0	-0.047	0.131	18.051	0.003	0.003	0.000	0.000	0.000	0.000
95	K	111	ILE	0	0.113	-0.118	14.360	0.031	0.031	0.000	0.000	0.000	0.000
96	K	111	ILE	0	-0.077	0.136	12.646	-0.005	-0.005	0.000	0.000	0.000	0.000
97	K	112	LEU	0	0.078	-0.144	10.827	-0.153	-0.153	0.000	0.000	0.000	0.000
98	K	112	LEU	0	-0.099	0.140	9.950	0.002	0.002	0.000	0.000	0.000	0.000
99	K	113	ILE	0	0.041	-0.109	11.462	0.035	0.035	0.000	0.000	0.000	0.000
100	K	113	ILE	0	-0.061	0.115	14.866	0.009	0.009	0.000	0.000	0.000	0.000
101	K	114	PHE	0	0.085	-0.110	14.214	0.057	0.057	0.000	0.000	0.000	0.000
102	K	114	PHE	0	-0.106	0.099	15.026	-0.007	-0.007	0.000	0.000	0.000	0.000
103	K	115	ILE	0	0.062	-0.123	10.532	0.106	0.106	0.000	0.000	0.000	0.000
104	K	115	ILE	0	-0.126	0.140	8.266	-0.046	-0.046	0.000	0.000	0.000	0.000
105	K	116	TYR	0	0.096	-0.111	11.463	-0.036	-0.036	0.000	0.000	0.000	0.000
106	K	116	TYR	0	-0.073	0.092	11.058	-0.024	-0.024	0.000	0.000	0.000	0.000
107	K	117	LEU	0	0.046	-0.129	12.152	0.074	0.074	0.000	0.000	0.000	0.000
108	K	117	LEU	0	-0.064	0.127	16.539	0.004	0.004	0.000	0.000	0.000	0.000
109	K	118	ARG	0	0.090	-0.119	14.790	0.062	0.062	0.000	0.000	0.000	0.000
110	K	118	ARG	1	0.872	1.086	13.834	0.462	0.462	0.000	0.000	0.000	0.000
111	K	119	HIS	0	0.053	-0.077	12.254	-0.014	-0.014	0.000	0.000	0.000	0.000
112	K	119	HIS	1	0.784	1.008	11.507	-0.191	-0.191	0.000	0.000	0.000	0.000
113	K	120	VAL	0	0.052	-0.124	13.623	0.045	0.045	0.000	0.000	0.000	0.000
114	K	120	VAL	0	-0.079	0.108	14.547	0.003	0.003	0.000	0.000	0.000	0.000
115	K	121	TYR	0	0.094	-0.098	16.488	0.025	0.025	0.000	0.000	0.000	0.000
116	K	121	TYR	0	-0.056	0.109	18.558	0.004	0.004	0.000	0.000	0.000	0.000
117	K	122	GLY	0	-0.022	-0.096	17.826	-0.006	-0.006	0.000	0.000	0.000	0.000
118	K	123	PHE	0	0.178	0.020	19.061	0.038	0.038	0.000	0.000	0.000	0.000
119	K	123	PHE	0	-0.114	0.097	20.306	-0.004	-0.004	0.000	0.000	0.000	0.000
120	K	124	GLY	0	-0.060	-0.125	18.150	-0.042	-0.042	0.000	0.000	0.000	0.000
121	K	125	GLY	0	-0.018	0.000	16.504	0.015	0.015	0.000	0.000	0.000	0.000
122	K	126	VAL	0	0.126	0.008	16.820	0.005	0.005	0.000	0.000	0.000	0.000
123	K	126	VAL	0	-0.104	0.113	16.197	0.007	0.007	0.000	0.000	0.000	0.000
124	K	127	TYR	0	0.145	-0.048	17.991	0.022	0.022	0.000	0.000	0.000	0.000
125	K	127	TYR	0	-0.147	0.066	21.098	-0.003	-0.003	0.000	0.000	0.000	0.000
126	K	128	GLN	0	0.107	-0.056	21.287	0.013	0.013	0.000	0.000	0.000	0.000
127	K	128	GLN	0	-0.105	0.058	21.288	-0.009	-0.009	0.000	0.000	0.000	0.000
128	K	129	GLU	0	0.010	-0.126	19.813	-0.019	-0.019	0.000	0.000	0.000	0.000
129	K	129	GLU	-1	-1.020	-0.875	18.744	0.202	0.202	0.000	0.000	0.000	0.000
130	K	130	LEU	0	0.148	-0.079	21.252	0.001	0.001	0.000	0.000	0.000	0.000
131	K	130	LEU	0	-0.172	0.073	21.779	0.010	0.010	0.000	0.000	0.000	0.000
132	K	131	ASN	0	0.011	-0.112	23.070	0.002	0.002	0.000	0.000	0.000	0.000
133	K	131	ASN	0	-0.112	0.054	25.664	0.013	0.013	0.000	0.000	0.000	0.000
134	K	132	PRO	0	0.061	-0.066	25.618	-0.014	-0.014	0.000	0.000	0.000	0.000
135	K	133	GLY	0	-0.025	-0.034	27.345	-0.001	-0.001	0.000	0.000	0.000	0.000
136	K	134	TRP	0	0.048	-0.020	27.792	-0.008	-0.008	0.000	0.000	0.000	0.000
137	K	134	TRP	0	-0.035	0.127	22.878	0.001	0.001	0.000	0.000	0.000	0.000
138	K	135	ASN	0	0.098	-0.077	28.095	-0.008	-0.008	0.000	0.000	0.000	0.000
139	K	135	ASN	0	-0.094	0.071	30.899	0.005	0.005	0.000	0.000	0.000	0.000
140	K	136	GLY	0	0.015	-0.074	26.407	-0.016	-0.016	0.000	0.000	0.000	0.000
141	K	137	VAL	0	0.025	-0.027	26.751	0.006	0.006	0.000	0.000	0.000	0.000
142	K	137	VAL	0	-0.110	0.106	29.662	0.000	0.000	0.000	0.000	0.000	0.000
143	K	138	VAL	0	0.082	-0.096	25.917	0.012	0.012	0.000	0.000	0.000	0.000
144	K	138	VAL	0	-0.060	0.123	24.641	-0.002	-0.002	0.000	0.000	0.000	0.000
145	K	139	VAL	0	0.050	-0.143	27.247	0.013	0.013	0.000	0.000	0.000	0.000
146	K	139	VAL	0	-0.061	0.115	28.585	0.001	0.001	0.000	0.000	0.000	0.000
147	K	140	TYR	0	0.134	-0.119	30.671	-0.011	-0.011	0.000	0.000	0.000	0.000
148	K	140	TYR	0	-0.060	0.136	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
149	K	141	LEU	0	0.091	-0.151	34.169	0.008	0.008	0.000	0.000	0.000	0.000
150	K	141	LEU	0	-0.078	0.128	33.212	-0.001	-0.001	0.000	0.000	0.000	0.000
151	K	142	PRO	0	0.028	-0.080	35.905	-0.006	-0.006	0.000	0.000	0.000	0.000
152	K	143	ILE	0	0.112	0.022	39.591	0.000	0.000	0.000	0.000	0.000	0.000
153	K	143	ILE	0	-0.024	0.102	41.548	0.000	0.000	0.000	0.000	0.000	0.000
154	K	144	ILE	0	0.082	-0.115	38.538	-0.004	-0.004	0.000	0.000	0.000	0.000
155	K	144	ILE	0	-0.028	0.122	35.078	0.000	0.000	0.000	0.000	0.000	0.000
156	K	145	LEU	0	0.049	-0.141	36.457	-0.004	-0.004	0.000	0.000	0.000	0.000
157	K	145	LEU	0	-0.080	0.157	33.070	0.000	0.000	0.000	0.000	0.000	0.000
158	K	146	SER	0	0.095	-0.054	37.173	-0.007	-0.007	0.000	0.000	0.000	0.000
159	K	146	SER	0	-0.087	0.036	40.841	0.002	0.002	0.000	0.000	0.000	0.000
160	K	147	LYS	0	-0.014	-0.120	40.527	-0.002	-0.002	0.000	0.000	0.000	0.000
161	K	147	LYS	1	0.852	1.064	41.743	0.041	0.041	0.000	0.000	0.000	0.000
162	K	148	ILE	0	0.124	-0.079	37.128	0.002	0.002	0.000	0.000	0.000	0.000
163	K	148	ILE	0	-0.084	0.122	35.282	0.000	0.000	0.000	0.000	0.000	0.000
164	K	149	LEU	0	0.046	-0.141	38.583	-0.002	-0.002	0.000	0.000	0.000	0.000
165	K	149	LEU	0	-0.082	0.133	39.840	-0.001	-0.001	0.000	0.000	0.000	0.000
166	K	150	PHE	0	0.135	-0.088	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
167	K	150	PHE	0	-0.089	0.095	33.765	0.000	0.000	0.000	0.000	0.000	0.000
168	K	151	ILE	0	0.096	-0.111	35.968	-0.008	-0.008	0.000	0.000	0.000	0.000
169	K	151	ILE	0	-0.070	0.133	38.546	0.000	0.000	0.000	0.000	0.000	0.000
170	K	152	ASP	0	0.138	-0.108	37.294	-0.006	-0.006	0.000	0.000	0.000	0.000
171	K	152	ASP	-1	-0.941	-0.814	37.818	-0.068	-0.068	0.000	0.000	0.000	0.000
172	K	153	PHE	0	0.083	-0.091	33.392	0.001	0.001	0.000	0.000	0.000	0.000
173	K	153	PHE	0	-0.079	0.098	28.335	-0.001	-0.001	0.000	0.000	0.000	0.000
174	K	154	TRP	0	0.127	-0.071	32.673	-0.009	-0.009	0.000	0.000	0.000	0.000
175	K	154	TRP	0	-0.087	0.083	31.089	-0.003	-0.003	0.000	0.000	0.000	0.000
176	K	155	HIS	0	0.011	-0.136	33.788	-0.009	-0.009	0.000	0.000	0.000	0.000
177	K	155	HIS	0	-0.055	0.118	37.383	0.005	0.005	0.000	0.000	0.000	0.000
178	K	156	TRP	0	0.161	-0.081	33.200	-0.001	-0.001	0.000	0.000	0.000	0.000
179	K	156	TRP	0	-0.104	0.094	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
180	K	157	LEU	0	0.115	-0.131	29.814	0.000	0.000	0.000	0.000	0.000	0.000
181	K	157	LEU	0	-0.128	0.117	27.813	-0.002	-0.002	0.000	0.000	0.000	0.000
182	K	158	GLY	0	-0.036	-0.150	30.190	-0.010	-0.010	0.000	0.000	0.000	0.000
183	K	159	SER	0	0.061	0.016	32.626	-0.005	-0.005	0.000	0.000	0.000	0.000
184	K	159	SER	0	-0.037	0.074	32.897	0.001	0.001	0.000	0.000	0.000	0.000
185	K	160	ILE	0	-0.025	-0.140	28.288	0.006	0.006	0.000	0.000	0.000	0.000
186	K	160	ILE	0	-0.132	0.108	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
187	K	161	PHE	0	0.092	-0.102	27.923	-0.006	-0.006	0.000	0.000	0.000	0.000
188	K	161	PHE	0	-0.107	0.084	23.866	-0.005	-0.005	0.000	0.000	0.000	0.000
189	K	162	TYR	0	0.035	-0.088	28.778	-0.009	-0.009	0.000	0.000	0.000	0.000
190	K	162	TYR	0	-0.101	0.101	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
191	K	163	LYS	0	0.101	-0.066	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
192	K	163	LYS	1	0.883	1.074	28.169	0.139	0.139	0.000	0.000	0.000	0.000
193	K	164	GLY	0	-0.008	-0.107	33.593	0.010	0.010	0.000	0.000	0.000	0.000
194	K	165	GLY	0	0.014	-0.005	35.405	-0.007	-0.007	0.000	0.000	0.000	0.000
195	K	166	PHE	0	0.031	-0.022	38.056	0.008	0.008	0.000	0.000	0.000	0.000
196	K	166	PHE	0	-0.061	0.098	37.236	-0.001	-0.001	0.000	0.000	0.000	0.000
197	K	167	LYS	0	0.105	-0.078	38.797	-0.004	-0.004	0.000	0.000	0.000	0.000
198	K	167	LYS	1	0.877	1.068	41.763	0.083	0.083	0.000	0.000	0.000	0.000
199	K	168	ILE	0	0.081	-0.098	39.986	-0.003	-0.003	0.000	0.000	0.000	0.000
200	K	168	ILE	0	-0.058	0.120	38.454	0.000	0.000	0.000	0.000	0.000	0.000
201	K	169	VAL	0	0.015	-0.110	40.831	0.000	0.000	0.000	0.000	0.000	0.000
202	K	169	VAL	0	-0.072	0.097	42.841	0.001	0.001	0.000	0.000	0.000	0.000
203	K	170	SER	0	0.095	-0.069	44.061	0.000	0.000	0.000	0.000	0.000	0.000
204	K	170	SER	0	-0.035	0.069	47.314	0.002	0.002	0.000	0.000	0.000	0.000
205	K	171	ASN	0	0.162	-0.002	43.357	-0.005	-0.005	0.000	0.000	0.000	0.000
206	K	171	ASN	0	-0.077	0.078	42.223	0.002	0.002	0.000	0.000	0.000	0.000
207	K	172	THR	0	0.011	-0.008	43.492	0.001	0.001	0.000	0.000	0.000	0.000
208	K	172	THR	0	-0.132	-0.077	46.027	0.001	0.001	0.000	0.000	0.000	0.000
209	K	173	ALA	0	0.095	-0.078	43.589	-0.002	-0.002	0.000	0.000	0.000	0.000
210	K	173	ALA	0	-0.051	0.118	44.168	0.000	0.000	0.000	0.000	0.000	0.000
211	K	174	LEU	0	0.013	-0.161	40.448	-0.001	-0.001	0.000	0.000	0.000	0.000
212	K	174	LEU	0	-0.070	0.130	38.239	-0.002	-0.002	0.000	0.000	0.000	0.000
213	K	175	GLY	0	0.044	-0.071	38.632	0.002	0.002	0.000	0.000	0.000	0.000
214	K	176	TRP	0	0.125	0.006	38.795	0.003	0.003	0.000	0.000	0.000	0.000
215	K	176	TRP	0	-0.022	0.124	33.614	0.003	0.003	0.000	0.000	0.000	0.000
216	K	177	LEU	0	0.103	-0.118	34.231	0.003	0.003	0.000	0.000	0.000	0.000
217	K	177	LEU	0	-0.074	0.137	30.811	0.000	0.000	0.000	0.000	0.000	0.000
218	K	178	GLY	0	0.023	-0.101	35.501	-0.003	-0.003	0.000	0.000	0.000	0.000
219	K	179	TRP	0	0.148	0.011	36.660	0.001	0.001	0.000	0.000	0.000	0.000
220	K	179	TRP	0	-0.041	0.132	40.426	0.001	0.001	0.000	0.000	0.000	0.000
221	K	180	TYR	0	0.093	-0.109	36.695	0.006	0.006	0.000	0.000	0.000	0.000
222	K	180	TYR	0	-0.078	0.121	34.615	-0.003	-0.003	0.000	0.000	0.000	0.000
223	K	181	ILE	0	0.079	-0.107	34.284	-0.001	-0.001	0.000	0.000	0.000	0.000
224	K	181	ILE	0	-0.068	0.119	31.604	-0.001	-0.001	0.000	0.000	0.000	0.000
225	K	182	LEU	0	0.115	-0.107	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
226	K	182	LEU	0	-0.065	0.129	38.596	0.001	0.001	0.000	0.000	0.000	0.000
227	K	183	CYS	0	0.050	-0.137	38.355	0.005	0.005	0.000	0.000	0.000	0.000
228	K	183	CYS	0	-0.131	0.122	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
229	K	184	SER	0	0.093	-0.082	36.394	0.007	0.007	0.000	0.000	0.000	0.000
230	K	184	SER	0	-0.049	0.079	35.749	-0.003	-0.003	0.000	0.000	0.000	0.000
231	K	185	PHE	0	0.095	-0.085	36.517	-0.002	-0.002	0.000	0.000	0.000	0.000
232	K	185	PHE	0	-0.111	0.096	35.531	0.000	0.000	0.000	0.000	0.000	0.000
233	K	186	ALA	0	0.079	-0.090	37.160	0.002	0.002	0.000	0.000	0.000	0.000
234	K	186	ALA	0	-0.042	0.125	41.585	0.001	0.001	0.000	0.000	0.000	0.000
235	K	187	THR	0	-0.012	-0.112	40.208	0.007	0.007	0.000	0.000	0.000	0.000
236	K	187	THR	0	-0.060	0.064	40.101	0.001	0.001	0.000	0.000	0.000	0.000
237	K	188	SER	0	0.084	-0.093	37.476	0.006	0.006	0.000	0.000	0.000	0.000
238	K	188	SER	0	-0.033	0.069	36.950	-0.005	-0.005	0.000	0.000	0.000	0.000
239	K	189	THR	0	-0.002	-0.096	39.004	-0.001	-0.001	0.000	0.000	0.000	0.000
240	K	189	THR	0	-0.085	0.028	39.116	0.001	0.001	0.000	0.000	0.000	0.000
241	K	190	VAL	0	-0.008	-0.159	40.550	0.003	0.003	0.000	0.000	0.000	0.000
242	K	190	VAL	0	-0.049	0.136	43.670	0.001	0.001	0.000	0.000	0.000	0.000
243	K	191	LEU	0	0.129	-0.086	42.640	0.006	0.006	0.000	0.000	0.000	0.000
244	K	191	LEU	0	-0.083	0.121	39.419	-0.001	-0.001	0.000	0.000	0.000	0.000
245	K	192	ARG	0	0.037	-0.084	40.110	0.002	0.002	0.000	0.000	0.000	0.000
246	K	192	ARG	1	0.860	1.054	33.416	0.135	0.135	0.000	0.000	0.000	0.000
247	K	193	LYS	0	0.051	-0.082	41.432	0.000	0.000	0.000	0.000	0.000	0.000
248	K	193	LYS	1	0.860	1.049	43.167	0.078	0.078	0.000	0.000	0.000	0.000
249	K	194	ILE	0	-0.097	-0.133	44.445	0.003	0.003	0.000	0.000	0.000	0.000
250	K	194	ILE	0	0.035	0.041	45.718	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)