FMO DATABASE

FMODB ID: Y9Y12

Calculation Name: 4J2C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J2C

Chain ID: A

ChEMBL ID:

UniProt ID: O43752

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-803724.972674
FMO2-HF: Nuclear repulsion	759812.406639
FMO2-HF: Total energy	-43912.566035
FMO2-MP2: Total energy	-44040.090794

3D Structure Molmil

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(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-0.363	0.662	0.004	-0.45	-0.58	0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.023

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].
3	A	2	ALA	0	-0.065	0.097	4.663	0.464	0.632	-0.001	-0.068	-0.100	0.000
4	A	3	MET	0	0.091	-0.097	3.814	-0.966	-0.109	0.005	-0.382	-0.480	0.001
5	A	3	MET	0	-0.114	0.081	5.860	0.115	0.115	0.000	0.000	0.000	0.000
6	A	4	GLU	0	0.076	-0.128	6.269	0.298	0.298	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.981	-0.835	9.642	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	5	ASP	0	0.067	-0.113	9.737	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	5	ASP	-1	-0.866	-0.777	12.749	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	6	PRO	0	0.001	-0.095	12.439	0.080	0.080	0.000	0.000	0.000	0.000
11	A	7	PHE	0	0.185	0.042	15.096	0.038	0.038	0.000	0.000	0.000	0.000
12	A	7	PHE	0	-0.102	0.084	17.485	0.009	0.009	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.069	-0.105	17.949	0.017	0.017	0.000	0.000	0.000	0.000
14	A	8	PHE	0	-0.078	0.086	15.292	0.011	0.011	0.000	0.000	0.000	0.000
15	A	9	VAL	0	0.040	-0.112	18.175	0.032	0.032	0.000	0.000	0.000	0.000
16	A	9	VAL	0	-0.077	0.108	16.377	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	10	VAL	0	0.123	-0.092	19.408	0.025	0.025	0.000	0.000	0.000	0.000
18	A	10	VAL	0	-0.042	0.130	18.945	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	11	LYS	0	0.115	-0.079	21.396	0.015	0.015	0.000	0.000	0.000	0.000
20	A	11	LYS	1	0.812	1.052	22.723	0.085	0.085	0.000	0.000	0.000	0.000
21	A	12	GLY	0	-0.022	-0.113	22.982	0.014	0.014	0.000	0.000	0.000	0.000
22	A	13	GLU	0	0.049	-0.035	23.861	0.018	0.018	0.000	0.000	0.000	0.000
23	A	13	GLU	-1	-0.861	-0.781	22.864	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	14	VAL	0	0.133	-0.064	25.508	0.009	0.009	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.090	0.121	25.482	0.000	0.000	0.000	0.000	0.000	0.000
26	A	15	GLN	0	0.097	-0.076	27.469	0.007	0.007	0.000	0.000	0.000	0.000
27	A	15	GLN	0	-0.090	0.062	27.516	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	16	LYS	0	0.086	-0.079	28.400	0.008	0.008	0.000	0.000	0.000	0.000
29	A	16	LYS	1	0.724	0.994	25.891	0.086	0.086	0.000	0.000	0.000	0.000
30	A	17	ALA	0	0.105	-0.107	29.609	0.009	0.009	0.000	0.000	0.000	0.000
31	A	17	ALA	0	-0.031	0.126	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	18	VAL	0	0.072	-0.129	31.446	0.004	0.004	0.000	0.000	0.000	0.000
33	A	18	VAL	0	-0.096	0.113	31.808	0.000	0.000	0.000	0.000	0.000	0.000
34	A	19	ASN	0	0.123	-0.067	33.099	0.004	0.004	0.000	0.000	0.000	0.000
35	A	19	ASN	0	-0.159	0.046	32.666	0.000	0.000	0.000	0.000	0.000	0.000
36	A	20	THR	0	0.009	-0.098	34.207	0.005	0.005	0.000	0.000	0.000	0.000
37	A	20	THR	0	-0.053	0.069	33.400	0.001	0.001	0.000	0.000	0.000	0.000
38	A	21	ALA	0	0.100	-0.074	35.534	0.004	0.004	0.000	0.000	0.000	0.000
39	A	21	ALA	0	-0.058	0.104	35.938	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	22	GLN	0	0.087	-0.101	37.406	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	GLN	0	-0.097	0.099	37.518	0.002	0.002	0.000	0.000	0.000	0.000
42	A	23	GLY	0	-0.019	-0.115	39.008	0.003	0.003	0.000	0.000	0.000	0.000
43	A	24	LEU	0	0.075	-0.005	40.117	0.004	0.004	0.000	0.000	0.000	0.000
44	A	24	LEU	0	-0.107	0.109	38.634	0.000	0.000	0.000	0.000	0.000	0.000
45	A	25	PHE	0	0.149	-0.091	41.589	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	PHE	0	-0.084	0.101	41.975	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	26	GLN	0	0.123	-0.085	43.447	0.001	0.001	0.000	0.000	0.000	0.000
48	A	26	GLN	0	-0.131	0.064	44.428	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	27	ARG	0	0.061	-0.089	44.866	0.002	0.002	0.000	0.000	0.000	0.000
50	A	27	ARG	1	0.739	1.003	44.999	0.027	0.027	0.000	0.000	0.000	0.000
51	A	28	TRP	0	0.105	-0.086	45.765	0.002	0.002	0.000	0.000	0.000	0.000
52	A	28	TRP	0	-0.082	0.084	45.605	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	29	THR	0	0.003	-0.095	47.458	0.001	0.001	0.000	0.000	0.000	0.000
54	A	29	THR	0	-0.056	0.052	47.234	0.000	0.000	0.000	0.000	0.000	0.000
55	A	30	GLU	0	0.079	-0.137	49.468	0.001	0.001	0.000	0.000	0.000	0.000
56	A	30	GLU	-1	-0.880	-0.783	48.924	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	31	LEU	0	0.032	-0.079	50.538	0.002	0.002	0.000	0.000	0.000	0.000
58	A	31	LEU	0	-0.149	0.062	48.583	0.000	0.000	0.000	0.000	0.000	0.000
59	A	32	LEU	0	0.048	-0.113	51.495	0.001	0.001	0.000	0.000	0.000	0.000
60	A	32	LEU	0	-0.095	0.105	50.092	0.000	0.000	0.000	0.000	0.000	0.000
61	A	33	GLN	0	0.072	-0.061	53.222	0.000	0.000	0.000	0.000	0.000	0.000
62	A	33	GLN	0	-0.118	0.063	54.031	0.000	0.000	0.000	0.000	0.000	0.000
63	A	34	ASP	0	0.045	-0.128	55.397	0.001	0.001	0.000	0.000	0.000	0.000
64	A	34	ASP	-1	-0.916	-0.787	56.567	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	35	PRO	0	0.008	-0.111	56.681	0.000	0.000	0.000	0.000	0.000	0.000
66	A	36	SER	0	0.004	0.006	58.267	0.000	0.000	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.085	0.020	59.656	0.000	0.000	0.000	0.000	0.000	0.000
68	A	37	THR	0	-0.023	-0.113	55.916	0.000	0.000	0.000	0.000	0.000	0.000
69	A	37	THR	0	-0.039	0.074	54.138	0.000	0.000	0.000	0.000	0.000	0.000
70	A	38	ALA	0	0.131	-0.091	53.946	0.000	0.000	0.000	0.000	0.000	0.000
71	A	38	ALA	0	-0.123	0.133	53.706	0.000	0.000	0.000	0.000	0.000	0.000
72	A	39	THR	0	0.041	-0.059	54.361	0.000	0.000	0.000	0.000	0.000	0.000
73	A	39	THR	0	-0.084	0.042	52.983	0.000	0.000	0.000	0.000	0.000	0.000
74	A	40	ARG	0	0.169	-0.058	52.967	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	40	ARG	1	0.734	0.971	52.264	0.031	0.031	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.124	-0.092	50.841	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-0.957	-0.805	50.735	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.079	-0.141	48.784	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	42	GLU	-1	-0.899	-0.809	48.690	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	43	ILE	0	0.056	-0.095	47.923	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	43	ILE	0	-0.034	0.129	49.872	0.000	0.000	0.000	0.000	0.000	0.000
82	A	44	ASP	0	0.083	-0.092	47.647	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	44	ASP	-1	-0.939	-0.832	48.067	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	45	TRP	0	0.100	-0.076	44.845	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	45	TRP	0	-0.070	0.098	40.795	0.001	0.001	0.000	0.000	0.000	0.000
86	A	46	THR	0	-0.022	-0.123	43.308	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	46	THR	0	-0.040	0.081	44.198	0.000	0.000	0.000	0.000	0.000	0.000
88	A	47	THR	0	0.044	-0.083	42.878	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	47	THR	0	-0.065	0.054	44.776	0.000	0.000	0.000	0.000	0.000	0.000
90	A	48	ASN	0	0.051	-0.074	42.173	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	48	ASN	0	-0.163	0.038	41.898	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	49	GLU	0	0.113	-0.120	38.910	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	49	GLU	-1	-0.921	-0.791	37.564	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	50	LEU	0	0.117	-0.109	37.930	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	50	LEU	0	-0.094	0.138	39.041	0.000	0.000	0.000	0.000	0.000	0.000
96	A	51	ARG	0	0.066	-0.105	38.263	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	51	ARG	1	0.848	1.050	39.288	0.054	0.054	0.000	0.000	0.000	0.000
98	A	52	ASN	0	0.045	-0.101	35.844	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	52	ASN	0	-0.129	0.054	34.563	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	53	ASN	0	0.053	-0.090	33.488	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	53	ASN	0	-0.121	0.053	33.907	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	54	LEU	0	0.102	-0.083	33.103	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	54	LEU	0	-0.080	0.098	36.031	0.001	0.001	0.000	0.000	0.000	0.000
104	A	55	ARG	0	0.150	-0.057	33.597	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	55	ARG	1	0.777	1.029	32.460	0.077	0.077	0.000	0.000	0.000	0.000
106	A	56	SER	0	0.056	-0.095	29.651	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	56	SER	0	-0.029	0.080	28.193	0.001	0.001	0.000	0.000	0.000	0.000
108	A	57	ILE	0	0.050	-0.075	28.686	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	57	ILE	0	-0.138	0.078	30.437	0.001	0.001	0.000	0.000	0.000	0.000
110	A	58	GLU	0	0.113	-0.076	29.512	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	58	GLU	-1	-0.897	-0.787	32.481	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	59	TRP	0	0.096	-0.061	28.164	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	59	TRP	0	-0.124	0.058	23.827	0.007	0.007	0.000	0.000	0.000	0.000
114	A	60	ASP	0	0.052	-0.117	24.982	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	60	ASP	-1	-0.954	-0.858	25.095	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	61	LEU	0	0.093	-0.110	24.854	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	61	LEU	0	-0.111	0.082	27.539	0.002	0.002	0.000	0.000	0.000	0.000
118	A	62	GLU	0	0.021	-0.126	26.538	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	62	GLU	-1	-0.974	-0.841	27.155	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	63	ASP	0	0.129	-0.099	22.668	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	63	ASP	-1	-0.979	-0.827	21.595	-0.207	-0.207	0.000	0.000	0.000	0.000
122	A	64	LEU	0	0.042	-0.132	21.776	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	64	LEU	0	-0.090	0.097	21.066	0.002	0.002	0.000	0.000	0.000	0.000
124	A	65	ASP	0	0.116	-0.095	22.560	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	65	ASP	-1	-0.843	-0.767	26.552	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	66	GLU	0	0.031	-0.168	22.891	0.007	0.007	0.000	0.000	0.000	0.000
127	A	66	GLU	-1	-0.971	-0.797	22.109	-0.201	-0.201	0.000	0.000	0.000	0.000
128	A	67	THR	0	-0.023	-0.119	19.070	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	67	THR	0	-0.082	0.037	18.147	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	68	ILE	0	0.059	-0.094	19.446	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	68	ILE	0	-0.086	0.110	22.162	0.004	0.004	0.000	0.000	0.000	0.000
132	A	69	SER	0	0.043	-0.102	21.982	0.003	0.003	0.000	0.000	0.000	0.000
133	A	69	SER	0	-0.018	0.095	23.227	0.007	0.007	0.000	0.000	0.000	0.000
134	A	70	ILE	0	0.045	-0.078	18.498	0.017	0.017	0.000	0.000	0.000	0.000
135	A	70	ILE	0	-0.101	0.082	16.488	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	71	VAL	0	0.028	-0.150	17.510	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	71	VAL	0	-0.078	0.099	16.681	0.000	0.000	0.000	0.000	0.000	0.000
138	A	72	GLU	0	0.065	-0.117	18.533	0.003	0.003	0.000	0.000	0.000	0.000
139	A	72	GLU	-1	-0.886	-0.765	22.728	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	73	ALA	0	0.070	-0.110	21.059	0.022	0.022	0.000	0.000	0.000	0.000
141	A	73	ALA	0	-0.079	0.113	20.646	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	74	ASN	0	0.001	-0.097	16.882	0.014	0.014	0.000	0.000	0.000	0.000
143	A	74	ASN	0	-0.143	0.051	14.631	0.007	0.007	0.000	0.000	0.000	0.000
144	A	75	PRO	0	0.098	-0.068	16.149	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	76	ARG	0	0.086	0.020	15.761	0.000	0.000	0.000	0.000	0.000	0.000
146	A	76	ARG	1	0.840	1.048	14.087	0.053	0.053	0.000	0.000	0.000	0.000
147	A	77	LYS	0	0.096	-0.096	11.859	0.044	0.044	0.000	0.000	0.000	0.000
148	A	77	LYS	1	0.842	1.054	10.043	0.750	0.750	0.000	0.000	0.000	0.000
149	A	78	PHE	0	0.036	-0.082	11.212	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	78	PHE	0	-0.075	0.090	12.435	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	79	ASN	0	0.151	-0.043	13.446	0.002	0.002	0.000	0.000	0.000	0.000
152	A	79	ASN	0	-0.186	0.042	13.233	0.026	0.026	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.063	-0.121	15.052	0.023	0.023	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.073	0.114	15.773	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	81	ASP	0	0.125	-0.091	17.627	0.008	0.008	0.000	0.000	0.000	0.000
156	A	81	ASP	-1	-0.867	-0.823	20.577	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	82	ALA	0	0.124	-0.081	20.709	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	82	ALA	0	-0.086	0.108	23.899	0.002	0.002	0.000	0.000	0.000	0.000
159	A	83	THR	0	-0.021	-0.115	23.738	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	83	THR	0	-0.008	0.077	25.825	0.002	0.002	0.000	0.000	0.000	0.000
161	A	84	GLU	0	0.090	-0.094	22.015	0.000	0.000	0.000	0.000	0.000	0.000
162	A	84	GLU	-1	-0.898	-0.787	19.151	-0.120	-0.120	0.000	0.000	0.000	0.000
163	A	85	LEU	0	0.115	-0.092	22.551	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	85	LEU	0	-0.099	0.109	21.104	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	86	SER	0	0.038	-0.103	23.229	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	86	SER	0	-0.046	0.072	26.990	0.002	0.002	0.000	0.000	0.000	0.000
167	A	87	ILE	0	0.072	-0.082	26.130	0.001	0.001	0.000	0.000	0.000	0.000
168	A	87	ILE	0	-0.124	0.085	25.543	0.001	0.001	0.000	0.000	0.000	0.000
169	A	88	ARG	0	0.043	-0.108	23.328	0.006	0.006	0.000	0.000	0.000	0.000
170	A	88	ARG	1	0.666	0.935	16.714	0.198	0.198	0.000	0.000	0.000	0.000
171	A	89	LYS	0	0.150	-0.072	24.729	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	89	LYS	1	0.732	0.985	25.703	0.109	0.109	0.000	0.000	0.000	0.000
173	A	90	ALA	0	0.102	-0.088	27.389	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	90	ALA	0	-0.070	0.106	29.859	0.002	0.002	0.000	0.000	0.000	0.000
175	A	91	PHE	0	0.035	-0.072	27.505	0.008	0.008	0.000	0.000	0.000	0.000
176	A	91	PHE	0	-0.058	0.082	25.952	0.001	0.001	0.000	0.000	0.000	0.000
177	A	92	ILE	0	0.145	-0.081	27.850	0.006	0.006	0.000	0.000	0.000	0.000
178	A	92	ILE	0	-0.097	0.149	24.514	0.000	0.000	0.000	0.000	0.000	0.000
179	A	93	THR	0	0.027	-0.112	28.861	0.001	0.001	0.000	0.000	0.000	0.000
180	A	93	THR	0	-0.082	0.054	30.957	0.001	0.001	0.000	0.000	0.000	0.000
181	A	94	SER	0	0.021	-0.090	32.261	0.003	0.003	0.000	0.000	0.000	0.000
182	A	94	SER	0	-0.062	0.050	31.982	0.001	0.001	0.000	0.000	0.000	0.000
183	A	95	THR	0	-0.027	-0.106	31.380	0.007	0.007	0.000	0.000	0.000	0.000
184	A	95	THR	0	-0.019	0.069	30.392	0.000	0.000	0.000	0.000	0.000	0.000
185	A	96	ARG	0	0.095	-0.067	32.576	0.002	0.002	0.000	0.000	0.000	0.000
186	A	96	ARG	1	0.733	0.977	29.198	0.107	0.107	0.000	0.000	0.000	0.000
187	A	97	GLN	0	0.138	-0.070	34.044	0.001	0.001	0.000	0.000	0.000	0.000
188	A	97	GLN	0	-0.139	0.054	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	98	VAL	0	0.117	-0.064	36.385	0.003	0.003	0.000	0.000	0.000	0.000
190	A	98	VAL	0	-0.112	0.082	35.549	0.000	0.000	0.000	0.000	0.000	0.000
191	A	99	VAL	0	0.090	-0.121	35.771	0.005	0.005	0.000	0.000	0.000	0.000
192	A	99	VAL	0	-0.088	0.101	33.902	0.000	0.000	0.000	0.000	0.000	0.000
193	A	100	ARG	0	0.085	-0.103	37.034	0.002	0.002	0.000	0.000	0.000	0.000
194	A	100	ARG	1	0.839	1.063	38.247	0.059	0.059	0.000	0.000	0.000	0.000
195	A	101	ASP	0	0.057	-0.121	39.313	0.001	0.001	0.000	0.000	0.000	0.000
196	A	101	ASP	-1	-0.927	-0.810	41.110	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	102	MET	0	0.083	-0.075	40.519	0.004	0.004	0.000	0.000	0.000	0.000
198	A	102	MET	0	-0.112	0.079	37.138	0.000	0.000	0.000	0.000	0.000	0.000
199	A	103	LYS	0	0.089	-0.084	40.879	0.003	0.003	0.000	0.000	0.000	0.000
200	A	103	LYS	1	0.724	0.957	37.237	0.070	0.070	0.000	0.000	0.000	0.000
201	A	104	ASP	0	0.129	-0.084	42.199	0.001	0.001	0.000	0.000	0.000	0.000
202	A	104	ASP	-1	-1.016	-0.844	44.204	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	105	GLN	0	0.010	-0.138	45.136	0.002	0.002	0.000	0.000	0.000	0.000
204	A	105	GLN	0	-0.087	0.086	45.776	0.000	0.000	0.000	0.000	0.000	0.000
205	A	106	MET	0	0.084	-0.074	45.252	0.003	0.003	0.000	0.000	0.000	0.000
206	A	106	MET	0	-0.160	0.056	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	107	SER	0	-0.030	-0.098	45.627	0.002	0.002	0.000	0.000	0.000	0.000
208	A	107	SER	0	-0.047	0.057	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	108	THR	0	-0.168	-0.174	47.047	0.001	0.001	0.000	0.000	0.000	0.000
210	A	108	THR	0	0.064	0.060	49.414	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)