FMO DATABASE

FMODB ID: 154YZ

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	OptH
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	-803146.38236
FMO2-HF: Nuclear repulsion	759236.02843
FMO2-HF: Total energy	-43910.353929
FMO2-MP2: Total energy	-44037.893901

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.
-0.546	0.472	0.004	-0.452	-0.572	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 : -0.001 / 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	-0.061	0.113	4.758	0.438	0.604	-0.001	-0.068	-0.099	0.000
4	A	3	MET	0	0.057	-0.106	3.814	-1.041	-0.189	0.005	-0.384	-0.473	0.001
5	A	3	MET	0	-0.099	0.093	6.062	0.155	0.155	0.000	0.000	0.000	0.000
6	A	4	GLU	0	0.100	-0.119	6.269	0.299	0.299	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.991	-0.836	9.709	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	5	ASP	0	0.083	-0.132	9.737	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	5	ASP	-1	-0.911	-0.797	12.733	-0.321	-0.321	0.000	0.000	0.000	0.000
10	A	6	PRO	0	-0.003	-0.093	12.415	0.081	0.081	0.000	0.000	0.000	0.000
11	A	7	PHE	0	0.200	0.046	15.096	0.038	0.038	0.000	0.000	0.000	0.000
12	A	7	PHE	0	-0.121	0.082	17.536	0.010	0.010	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.051	-0.103	17.950	0.016	0.016	0.000	0.000	0.000	0.000
14	A	8	PHE	0	-0.081	0.081	15.623	0.012	0.012	0.000	0.000	0.000	0.000
15	A	9	VAL	0	0.046	-0.127	18.185	0.032	0.032	0.000	0.000	0.000	0.000
16	A	9	VAL	0	-0.069	0.120	16.428	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	10	VAL	0	0.134	-0.080	19.408	0.024	0.024	0.000	0.000	0.000	0.000
18	A	10	VAL	0	-0.021	0.139	18.946	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	11	LYS	0	0.102	-0.095	21.396	0.015	0.015	0.000	0.000	0.000	0.000
20	A	11	LYS	1	0.826	1.063	22.704	0.086	0.086	0.000	0.000	0.000	0.000
21	A	12	GLY	0	-0.034	-0.110	22.979	0.014	0.014	0.000	0.000	0.000	0.000
22	A	13	GLU	0	0.044	-0.064	23.865	0.018	0.018	0.000	0.000	0.000	0.000
23	A	13	GLU	-1	-0.986	-0.814	21.830	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	14	VAL	0	0.129	-0.081	25.508	0.009	0.009	0.000	0.000	0.000	0.000
25	A	14	VAL	0	-0.084	0.125	25.522	0.001	0.001	0.000	0.000	0.000	0.000
26	A	15	GLN	0	0.085	-0.092	27.466	0.007	0.007	0.000	0.000	0.000	0.000
27	A	15	GLN	0	-0.097	0.068	27.514	0.000	0.000	0.000	0.000	0.000	0.000
28	A	16	LYS	0	0.088	-0.092	28.401	0.008	0.008	0.000	0.000	0.000	0.000
29	A	16	LYS	1	0.846	1.072	26.712	0.073	0.073	0.000	0.000	0.000	0.000
30	A	17	ALA	0	0.102	-0.123	29.609	0.009	0.009	0.000	0.000	0.000	0.000
31	A	17	ALA	0	-0.022	0.140	29.938	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	18	VAL	0	0.046	-0.137	31.446	0.004	0.004	0.000	0.000	0.000	0.000
33	A	18	VAL	0	-0.083	0.123	31.803	0.000	0.000	0.000	0.000	0.000	0.000
34	A	19	ASN	0	0.149	-0.073	33.105	0.004	0.004	0.000	0.000	0.000	0.000
35	A	19	ASN	0	-0.158	0.058	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	20	THR	0	0.001	-0.095	34.210	0.005	0.005	0.000	0.000	0.000	0.000
37	A	20	THR	0	-0.054	0.078	33.715	0.001	0.001	0.000	0.000	0.000	0.000
38	A	21	ALA	0	0.092	-0.086	35.536	0.004	0.004	0.000	0.000	0.000	0.000
39	A	21	ALA	0	-0.048	0.111	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	22	GLN	0	0.067	-0.102	37.406	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	GLN	0	-0.086	0.099	37.632	0.001	0.001	0.000	0.000	0.000	0.000
42	A	23	GLY	0	-0.004	-0.110	39.007	0.003	0.003	0.000	0.000	0.000	0.000
43	A	24	LEU	0	0.073	-0.032	40.116	0.003	0.003	0.000	0.000	0.000	0.000
44	A	24	LEU	0	-0.114	0.116	38.615	0.000	0.000	0.000	0.000	0.000	0.000
45	A	25	PHE	0	0.159	-0.087	41.588	0.002	0.002	0.000	0.000	0.000	0.000
46	A	25	PHE	0	-0.088	0.104	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	26	GLN	0	0.118	-0.098	43.447	0.001	0.001	0.000	0.000	0.000	0.000
48	A	26	GLN	0	-0.128	0.089	44.533	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	27	ARG	0	0.064	-0.120	44.866	0.002	0.002	0.000	0.000	0.000	0.000
50	A	27	ARG	1	0.827	1.077	45.079	0.027	0.027	0.000	0.000	0.000	0.000
51	A	28	TRP	0	0.065	-0.091	45.765	0.002	0.002	0.000	0.000	0.000	0.000
52	A	28	TRP	0	-0.046	0.095	45.667	0.000	0.000	0.000	0.000	0.000	0.000
53	A	29	THR	0	0.011	-0.081	47.458	0.001	0.001	0.000	0.000	0.000	0.000
54	A	29	THR	0	-0.041	0.066	47.387	0.000	0.000	0.000	0.000	0.000	0.000
55	A	30	GLU	0	0.089	-0.103	49.471	0.001	0.001	0.000	0.000	0.000	0.000
56	A	30	GLU	-1	-0.980	-0.842	49.141	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	31	LEU	0	0.044	-0.110	50.541	0.002	0.002	0.000	0.000	0.000	0.000
58	A	31	LEU	0	-0.129	0.065	48.672	0.000	0.000	0.000	0.000	0.000	0.000
59	A	32	LEU	0	0.032	-0.125	51.494	0.001	0.001	0.000	0.000	0.000	0.000
60	A	32	LEU	0	-0.097	0.112	49.973	0.000	0.000	0.000	0.000	0.000	0.000
61	A	33	GLN	0	0.088	-0.073	53.222	0.000	0.000	0.000	0.000	0.000	0.000
62	A	33	GLN	0	-0.115	0.077	53.813	0.000	0.000	0.000	0.000	0.000	0.000
63	A	34	ASP	0	0.068	-0.133	55.397	0.001	0.001	0.000	0.000	0.000	0.000
64	A	34	ASP	-1	-0.972	-0.831	56.863	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	35	PRO	0	0.002	-0.111	56.681	0.000	0.000	0.000	0.000	0.000	0.000
66	A	36	SER	0	-0.006	0.008	58.267	0.000	0.000	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.060	0.067	59.554	0.000	0.000	0.000	0.000	0.000	0.000
68	A	37	THR	0	-0.025	-0.098	55.932	0.000	0.000	0.000	0.000	0.000	0.000
69	A	37	THR	0	-0.024	0.066	53.912	0.000	0.000	0.000	0.000	0.000	0.000
70	A	38	ALA	0	0.124	-0.110	53.920	0.000	0.000	0.000	0.000	0.000	0.000
71	A	38	ALA	0	-0.130	0.123	53.842	0.000	0.000	0.000	0.000	0.000	0.000
72	A	39	THR	0	0.021	-0.045	54.358	0.000	0.000	0.000	0.000	0.000	0.000
73	A	39	THR	0	-0.066	0.056	52.884	0.000	0.000	0.000	0.000	0.000	0.000
74	A	40	ARG	0	0.225	-0.061	52.967	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	40	ARG	1	0.829	1.057	52.626	0.030	0.030	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.066	-0.107	50.852	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-1.010	-0.862	50.693	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	42	GLU	0	0.153	-0.136	48.789	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	42	GLU	-1	-0.997	-0.820	48.877	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	43	ILE	0	0.072	-0.106	47.923	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	43	ILE	0	-0.058	0.132	49.900	0.000	0.000	0.000	0.000	0.000	0.000
82	A	44	ASP	0	0.111	-0.109	47.647	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	44	ASP	-1	-1.011	-0.849	48.044	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	45	TRP	0	0.082	-0.114	44.848	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	45	TRP	0	-0.074	0.104	40.750	0.000	0.000	0.000	0.000	0.000	0.000
86	A	46	THR	0	-0.041	-0.118	43.308	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	46	THR	0	-0.030	0.082	44.063	0.000	0.000	0.000	0.000	0.000	0.000
88	A	47	THR	0	0.054	-0.080	42.878	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	47	THR	0	-0.060	0.073	44.685	0.000	0.000	0.000	0.000	0.000	0.000
90	A	48	ASN	0	0.057	-0.095	42.169	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	48	ASN	0	-0.125	0.075	41.910	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	49	GLU	0	0.109	-0.127	38.909	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	49	GLU	-1	-0.943	-0.800	37.829	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	50	LEU	0	0.095	-0.116	37.930	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	50	LEU	0	-0.082	0.138	39.112	0.000	0.000	0.000	0.000	0.000	0.000
96	A	51	ARG	0	0.080	-0.102	38.263	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	51	ARG	1	0.844	1.053	39.284	0.054	0.054	0.000	0.000	0.000	0.000
98	A	52	ASN	0	0.047	-0.111	35.834	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	52	ASN	0	-0.122	0.072	34.165	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	53	ASN	0	0.045	-0.079	33.487	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	53	ASN	0	-0.130	0.051	33.801	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	54	LEU	0	0.128	-0.108	33.103	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	54	LEU	0	-0.084	0.110	36.116	0.001	0.001	0.000	0.000	0.000	0.000
104	A	55	ARG	0	0.145	-0.058	33.597	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	55	ARG	1	0.803	1.043	32.436	0.076	0.076	0.000	0.000	0.000	0.000
106	A	56	SER	0	0.026	-0.086	29.646	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	56	SER	0	-0.005	0.087	28.273	0.002	0.002	0.000	0.000	0.000	0.000
108	A	57	ILE	0	0.067	-0.087	28.686	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	57	ILE	0	-0.136	0.083	30.471	0.001	0.001	0.000	0.000	0.000	0.000
110	A	58	GLU	0	0.099	-0.090	29.512	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	58	GLU	-1	-0.988	-0.843	32.451	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	59	TRP	0	0.102	-0.071	28.145	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	59	TRP	0	-0.096	0.073	24.526	0.005	0.005	0.000	0.000	0.000	0.000
114	A	60	ASP	0	0.130	-0.100	24.975	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	60	ASP	-1	-0.987	-0.855	25.550	-0.138	-0.138	0.000	0.000	0.000	0.000
116	A	61	LEU	0	0.006	-0.134	24.854	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	61	LEU	0	-0.106	0.075	27.589	0.002	0.002	0.000	0.000	0.000	0.000
118	A	62	GLU	0	0.035	-0.141	26.538	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	62	GLU	-1	-0.971	-0.835	26.990	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	63	ASP	0	0.168	-0.084	22.647	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	63	ASP	-1	-1.005	-0.825	21.559	-0.199	-0.199	0.000	0.000	0.000	0.000
122	A	64	LEU	0	0.013	-0.146	21.775	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	64	LEU	0	-0.096	0.104	21.021	0.003	0.003	0.000	0.000	0.000	0.000
124	A	65	ASP	0	0.122	-0.116	22.560	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	65	ASP	-1	-0.904	-0.781	26.523	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	66	GLU	0	0.046	-0.179	22.856	0.007	0.007	0.000	0.000	0.000	0.000
127	A	66	GLU	-1	-0.982	-0.785	22.151	-0.199	-0.199	0.000	0.000	0.000	0.000
128	A	67	THR	0	-0.003	-0.109	19.083	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	67	THR	0	-0.074	0.047	18.074	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	68	ILE	0	0.007	-0.120	19.446	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	68	ILE	0	-0.081	0.103	22.409	0.004	0.004	0.000	0.000	0.000	0.000
132	A	69	SER	0	0.070	-0.081	21.982	0.003	0.003	0.000	0.000	0.000	0.000
133	A	69	SER	0	-0.024	0.098	23.311	0.007	0.007	0.000	0.000	0.000	0.000
134	A	70	ILE	0	0.033	-0.091	18.463	0.017	0.017	0.000	0.000	0.000	0.000
135	A	70	ILE	0	-0.099	0.079	16.411	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	71	VAL	0	0.008	-0.151	17.546	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	71	VAL	0	-0.052	0.108	16.606	0.001	0.001	0.000	0.000	0.000	0.000
138	A	72	GLU	0	0.035	-0.149	18.554	0.004	0.004	0.000	0.000	0.000	0.000
139	A	72	GLU	-1	-0.917	-0.776	23.123	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	73	ALA	0	0.095	-0.108	21.098	0.021	0.021	0.000	0.000	0.000	0.000
141	A	73	ALA	0	-0.085	0.129	20.702	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	74	ASN	0	-0.009	-0.112	16.856	0.013	0.013	0.000	0.000	0.000	0.000
143	A	74	ASN	0	-0.155	0.059	14.251	0.019	0.019	0.000	0.000	0.000	0.000
144	A	75	PRO	0	0.097	-0.057	16.169	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	76	ARG	0	0.071	-0.002	15.784	0.001	0.001	0.000	0.000	0.000	0.000
146	A	76	ARG	1	0.854	1.064	14.113	0.032	0.032	0.000	0.000	0.000	0.000
147	A	77	LYS	0	0.080	-0.111	11.878	0.047	0.047	0.000	0.000	0.000	0.000
148	A	77	LYS	1	0.837	1.058	10.300	0.690	0.690	0.000	0.000	0.000	0.000
149	A	78	PHE	0	0.047	-0.082	11.237	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	78	PHE	0	-0.063	0.090	12.622	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	79	ASN	0	0.097	-0.073	13.472	0.003	0.003	0.000	0.000	0.000	0.000
152	A	79	ASN	0	-0.135	0.054	13.307	0.012	0.012	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.067	-0.104	15.083	0.020	0.020	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.067	0.110	16.261	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	81	ASP	0	0.137	-0.078	17.659	0.008	0.008	0.000	0.000	0.000	0.000
156	A	81	ASP	-1	-0.914	-0.821	20.430	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	82	ALA	0	0.143	-0.101	20.742	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	82	ALA	0	-0.093	0.110	23.959	0.001	0.001	0.000	0.000	0.000	0.000
159	A	83	THR	0	-0.014	-0.110	23.769	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	83	THR	0	-0.022	0.083	25.836	0.001	0.001	0.000	0.000	0.000	0.000
161	A	84	GLU	0	0.131	-0.115	22.006	0.000	0.000	0.000	0.000	0.000	0.000
162	A	84	GLU	-1	-0.961	-0.821	18.957	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	85	LEU	0	0.084	-0.119	22.546	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	85	LEU	0	-0.094	0.122	21.790	0.000	0.000	0.000	0.000	0.000	0.000
165	A	86	SER	0	0.027	-0.103	23.229	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	86	SER	0	-0.035	0.087	27.690	0.001	0.001	0.000	0.000	0.000	0.000
167	A	87	ILE	0	0.092	-0.088	26.141	0.000	0.000	0.000	0.000	0.000	0.000
168	A	87	ILE	0	-0.122	0.088	25.467	0.001	0.001	0.000	0.000	0.000	0.000
169	A	88	ARG	0	0.055	-0.107	23.365	0.005	0.005	0.000	0.000	0.000	0.000
170	A	88	ARG	1	0.758	1.024	16.679	0.195	0.195	0.000	0.000	0.000	0.000
171	A	89	LYS	0	0.121	-0.087	24.729	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	89	LYS	1	0.763	1.016	25.790	0.097	0.097	0.000	0.000	0.000	0.000
173	A	90	ALA	0	0.105	-0.101	27.389	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	90	ALA	0	-0.066	0.117	29.925	0.002	0.002	0.000	0.000	0.000	0.000
175	A	91	PHE	0	0.030	-0.103	27.513	0.007	0.007	0.000	0.000	0.000	0.000
176	A	91	PHE	0	-0.076	0.085	26.078	0.001	0.001	0.000	0.000	0.000	0.000
177	A	92	ILE	0	0.116	-0.093	27.852	0.005	0.005	0.000	0.000	0.000	0.000
178	A	92	ILE	0	-0.069	0.152	24.652	0.001	0.001	0.000	0.000	0.000	0.000
179	A	93	THR	0	0.022	-0.090	28.861	0.001	0.001	0.000	0.000	0.000	0.000
180	A	93	THR	0	-0.058	0.063	31.166	0.001	0.001	0.000	0.000	0.000	0.000
181	A	94	SER	0	0.044	-0.100	32.267	0.002	0.002	0.000	0.000	0.000	0.000
182	A	94	SER	0	-0.055	0.073	31.902	0.001	0.001	0.000	0.000	0.000	0.000
183	A	95	THR	0	-0.026	-0.095	31.374	0.007	0.007	0.000	0.000	0.000	0.000
184	A	95	THR	0	-0.017	0.080	30.473	0.000	0.000	0.000	0.000	0.000	0.000
185	A	96	ARG	0	0.117	-0.087	32.579	0.002	0.002	0.000	0.000	0.000	0.000
186	A	96	ARG	1	0.756	1.001	29.600	0.101	0.101	0.000	0.000	0.000	0.000
187	A	97	GLN	0	0.126	-0.079	34.044	0.001	0.001	0.000	0.000	0.000	0.000
188	A	97	GLN	0	-0.129	0.080	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	98	VAL	0	0.087	-0.092	36.380	0.003	0.003	0.000	0.000	0.000	0.000
190	A	98	VAL	0	-0.083	0.096	35.518	0.000	0.000	0.000	0.000	0.000	0.000
191	A	99	VAL	0	0.054	-0.111	35.786	0.004	0.004	0.000	0.000	0.000	0.000
192	A	99	VAL	0	-0.067	0.108	33.957	0.000	0.000	0.000	0.000	0.000	0.000
193	A	100	ARG	0	0.101	-0.097	37.034	0.002	0.002	0.000	0.000	0.000	0.000
194	A	100	ARG	1	0.823	1.054	38.215	0.058	0.058	0.000	0.000	0.000	0.000
195	A	101	ASP	0	0.115	-0.107	39.313	0.001	0.001	0.000	0.000	0.000	0.000
196	A	101	ASP	-1	-0.962	-0.815	41.067	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	102	MET	0	0.074	-0.095	40.518	0.004	0.004	0.000	0.000	0.000	0.000
198	A	102	MET	0	-0.111	0.084	37.289	0.000	0.000	0.000	0.000	0.000	0.000
199	A	103	LYS	0	0.079	-0.086	40.880	0.003	0.003	0.000	0.000	0.000	0.000
200	A	103	LYS	1	0.815	1.023	37.844	0.066	0.066	0.000	0.000	0.000	0.000
201	A	104	ASP	0	0.122	-0.103	42.199	0.001	0.001	0.000	0.000	0.000	0.000
202	A	104	ASP	-1	-0.999	-0.834	44.260	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	105	GLN	0	0.014	-0.125	45.139	0.002	0.002	0.000	0.000	0.000	0.000
204	A	105	GLN	0	-0.107	0.087	45.746	0.000	0.000	0.000	0.000	0.000	0.000
205	A	106	MET	0	0.080	-0.079	45.258	0.003	0.003	0.000	0.000	0.000	0.000
206	A	106	MET	0	-0.159	0.046	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	107	SER	0	0.000	-0.070	45.639	0.002	0.002	0.000	0.000	0.000	0.000
208	A	107	SER	0	-0.071	0.047	44.428	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	108	THR	0	-0.159	-0.118	47.047	0.001	0.001	0.000	0.000	0.000	0.000
210	A	108	THR	0	0.062	0.001	49.289	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)