FMO DATABASE

FMODB ID: N2QMQ

Calculation Name: 3FD4-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FD4

Chain ID: A

ChEMBL ID:

UniProt ID: P03205

Base Structure: X-ray

Registration Date: 2025-07-10

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1313383.912846
FMO2-HF: Nuclear repulsion	1255453.437979
FMO2-HF: Total energy	-57930.474867
FMO2-MP2: Total energy	-58093.026837

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:83:PRO)

Summations of interaction energy for fragment #1(A:83:PRO)

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.
0.177	2.762	-0.016	-1.326	-1.243	0

Interaction energy analysis for fragmet #1(A:83:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.033

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].
3	A	84	THR	0	-0.028	0.037	3.467	-0.117	0.361	0.005	-0.170	-0.313
4	A	85	LEU	0	0.046	-0.049	3.888	0.568	2.675	-0.021	-1.156	-0.930
5	A	85	LEU	0	-0.063	0.087	7.425	-0.006	-0.006	0.000	0.000	0.000
6	A	86	HIS	0	0.122	-0.057	7.299	-0.255	-0.255	0.000	0.000	0.000
7	A	86	HIS	0	-0.044	0.079	10.291	0.064	0.064	0.000	0.000	0.000
8	A	87	THR	0	-0.039	-0.110	10.080	-0.098	-0.098	0.000	0.000	0.000
9	A	87	THR	0	0.008	0.076	13.437	0.011	0.011	0.000	0.000	0.000
10	A	88	PHE	0	0.196	-0.130	9.899	-0.009	-0.009	0.000	0.000	0.000
11	A	88	PHE	0	-0.108	0.156	8.387	-0.092	-0.092	0.000	0.000	0.000
12	A	89	GLN	0	-0.027	-0.106	10.407	0.081	0.081	0.000	0.000	0.000
13	A	89	GLN	0	-0.085	0.088	12.562	0.047	0.047	0.000	0.000	0.000
14	A	90	VAL	0	0.023	-0.138	11.994	-0.040	-0.040	0.000	0.000	0.000
15	A	90	VAL	0	-0.017	0.143	11.280	-0.006	-0.006	0.000	0.000	0.000
16	A	91	PRO	0	-0.002	-0.112	13.690	0.057	0.057	0.000	0.000	0.000
17	A	92	GLN	0	0.106	0.003	16.010	-0.032	-0.032	0.000	0.000	0.000
18	A	92	GLN	0	-0.088	0.116	12.573	0.033	0.033	0.000	0.000	0.000
19	A	93	ASN	0	0.101	-0.069	16.846	-0.002	-0.002	0.000	0.000	0.000
20	A	93	ASN	0	-0.083	0.065	18.748	-0.009	-0.009	0.000	0.000	0.000
21	A	94	TYR	0	0.001	-0.116	19.384	0.017	0.017	0.000	0.000	0.000
22	A	94	TYR	0	-0.044	0.114	19.383	0.009	0.009	0.000	0.000	0.000
23	A	95	THR	0	0.001	-0.115	22.400	-0.013	-0.013	0.000	0.000	0.000
24	A	95	THR	0	-0.032	0.094	23.125	0.001	0.001	0.000	0.000	0.000
25	A	96	LYS	0	0.198	-0.064	25.297	0.010	0.010	0.000	0.000	0.000
26	A	96	LYS	1	0.790	1.081	29.689	-0.010	-0.010	0.000	0.000	0.000
27	A	97	ALA	0	0.080	-0.107	27.833	-0.002	-0.002	0.000	0.000	0.000
28	A	97	ALA	0	-0.057	0.110	28.556	0.002	0.002	0.000	0.000	0.000
29	A	98	ASN	0	0.069	-0.089	28.568	-0.005	-0.005	0.000	0.000	0.000
30	A	98	ASN	0	-0.103	0.080	29.082	-0.003	-0.003	0.000	0.000	0.000
31	A	99	CYS	0	0.105	-0.083	30.318	-0.003	-0.003	0.000	0.000	0.000
32	A	99	CYS	0	-0.230	0.176	29.718	0.003	0.003	0.000	0.000	0.000
33	A	100	THR	0	0.012	-0.087	31.681	0.000	0.000	0.000	0.000	0.000
34	A	100	THR	0	-0.114	0.071	35.908	-0.002	-0.002	0.000	0.000	0.000
35	A	101	TYR	0	0.124	-0.096	34.103	0.002	0.002	0.000	0.000	0.000
36	A	101	TYR	0	-0.018	0.096	33.422	0.002	0.002	0.000	0.000	0.000
37	A	102	CYS	0	0.123	-0.048	35.418	-0.003	-0.003	0.000	0.000	0.000
38	A	102	CYS	0	-0.251	0.156	37.805	-0.001	-0.001	0.000	0.000	0.000
39	A	103	ASN	0	0.083	-0.065	36.916	0.000	0.000	0.000	0.000	0.000
40	A	103	ASN	0	-0.075	0.098	35.412	-0.003	-0.003	0.000	0.000	0.000
41	A	104	THR	0	0.006	-0.090	37.850	-0.001	-0.001	0.000	0.000	0.000
42	A	104	THR	0	-0.043	0.050	41.109	0.000	0.000	0.000	0.000	0.000
43	A	105	ARG	0	0.069	-0.119	40.706	-0.004	-0.004	0.000	0.000	0.000
44	A	105	ARG	1	0.930	1.093	40.875	-0.044	-0.044	0.000	0.000	0.000
45	A	106	GLU	0	0.094	-0.109	38.286	-0.002	-0.002	0.000	0.000	0.000
46	A	106	GLU	-1	-1.065	-0.835	37.221	0.063	0.063	0.000	0.000	0.000
47	A	107	TYR	0	0.138	-0.078	38.624	0.001	0.001	0.000	0.000	0.000
48	A	107	TYR	0	-0.143	0.086	39.169	-0.001	-0.001	0.000	0.000	0.000
49	A	108	THR	0	0.037	-0.092	39.491	0.000	0.000	0.000	0.000	0.000
50	A	108	THR	0	-0.058	0.050	39.484	0.001	0.001	0.000	0.000	0.000
51	A	109	PHE	0	-0.016	-0.066	41.234	-0.001	-0.001	0.000	0.000	0.000
52	A	109	PHE	0	-0.046	0.073	41.564	0.000	0.000	0.000	0.000	0.000
53	A	110	SER	0	0.036	-0.082	41.569	0.001	0.001	0.000	0.000	0.000
54	A	110	SER	0	-0.024	0.079	42.721	0.000	0.000	0.000	0.000	0.000
55	A	111	TYR	0	0.072	-0.127	43.062	-0.001	-0.001	0.000	0.000	0.000
56	A	111	TYR	0	-0.041	0.118	43.894	0.000	0.000	0.000	0.000	0.000
57	A	112	LYS	0	-0.066	-0.111	43.251	0.001	0.001	0.000	0.000	0.000
58	A	112	LYS	1	0.821	1.010	44.078	-0.008	-0.008	0.000	0.000	0.000
59	A	113	GLY	0	0.101	-0.074	43.086	-0.001	-0.001	0.000	0.000	0.000
60	A	114	CYS	0	0.027	-0.059	39.410	0.002	0.002	0.000	0.000	0.000
61	A	114	CYS	0	-0.062	0.145	38.870	-0.001	-0.001	0.000	0.000	0.000
62	A	115	CYS	0	0.183	-0.064	38.301	-0.002	-0.002	0.000	0.000	0.000
63	A	116	PHE	0	0.108	-0.075	37.124	0.002	0.002	0.000	0.000	0.000
64	A	116	PHE	0	-0.096	0.098	37.891	-0.001	-0.001	0.000	0.000	0.000
65	A	117	TYR	0	0.029	-0.113	35.299	0.000	0.000	0.000	0.000	0.000
66	A	117	TYR	0	-0.047	0.087	34.348	0.002	0.002	0.000	0.000	0.000
67	A	118	PHE	0	0.173	-0.082	35.222	-0.001	-0.001	0.000	0.000	0.000
68	A	118	PHE	0	-0.099	0.117	37.428	-0.001	-0.001	0.000	0.000	0.000
69	A	119	THR	0	-0.042	-0.090	32.116	0.002	0.002	0.000	0.000	0.000
70	A	119	THR	0	-0.034	0.074	30.449	-0.001	-0.001	0.000	0.000	0.000
71	A	120	LYS	0	0.132	-0.082	33.648	-0.004	-0.004	0.000	0.000	0.000
72	A	120	LYS	1	0.890	1.092	34.435	-0.054	-0.054	0.000	0.000	0.000
73	A	121	LYS	0	0.047	-0.068	30.922	-0.005	-0.005	0.000	0.000	0.000
74	A	121	LYS	1	0.921	1.065	28.129	-0.100	-0.100	0.000	0.000	0.000
75	A	122	LYS	0	0.108	-0.132	31.665	-0.001	-0.001	0.000	0.000	0.000
76	A	122	LYS	1	0.839	1.086	32.209	-0.038	-0.038	0.000	0.000	0.000
77	A	123	HIS	0	0.034	-0.101	27.696	0.007	0.007	0.000	0.000	0.000
78	A	123	HIS	0	-0.019	0.102	26.447	0.002	0.002	0.000	0.000	0.000
79	A	124	THR	0	0.112	-0.043	26.272	-0.006	-0.006	0.000	0.000	0.000
80	A	124	THR	0	-0.009	0.068	24.360	0.000	0.000	0.000	0.000	0.000
81	A	125	TRP	0	0.030	-0.090	27.175	0.007	0.007	0.000	0.000	0.000
82	A	125	TRP	0	-0.053	0.118	25.651	-0.003	-0.003	0.000	0.000	0.000
83	A	126	ASN	0	0.124	-0.054	23.563	0.002	0.002	0.000	0.000	0.000
84	A	126	ASN	0	-0.081	0.059	20.367	-0.007	-0.007	0.000	0.000	0.000
85	A	127	GLY	0	-0.002	-0.109	22.954	0.005	0.005	0.000	0.000	0.000
86	A	128	CYS	0	0.150	-0.005	24.008	0.016	0.016	0.000	0.000	0.000
87	A	128	CYS	0	-0.143	0.219	27.759	0.001	0.001	0.000	0.000	0.000
88	A	129	PHE	0	0.038	-0.098	23.701	0.004	0.004	0.000	0.000	0.000
89	A	129	PHE	0	-0.097	0.080	23.005	-0.002	-0.002	0.000	0.000	0.000
90	A	130	GLN	0	0.168	-0.090	21.363	-0.001	-0.001	0.000	0.000	0.000
91	A	130	GLN	0	-0.111	0.125	18.209	0.008	0.008	0.000	0.000	0.000
92	A	131	ALA	0	0.191	-0.084	22.548	0.012	0.012	0.000	0.000	0.000
93	A	131	ALA	0	-0.143	0.107	25.604	-0.002	-0.002	0.000	0.000	0.000
94	A	132	CYS	0	-0.019	-0.151	25.506	0.007	0.007	0.000	0.000	0.000
95	A	132	CYS	0	-0.183	0.143	27.726	-0.001	-0.001	0.000	0.000	0.000
96	A	133	ALA	0	0.055	-0.045	23.911	-0.004	-0.004	0.000	0.000	0.000
97	A	133	ALA	0	-0.041	0.072	23.254	0.001	0.001	0.000	0.000	0.000
98	A	134	GLU	0	0.062	-0.138	24.346	0.000	0.000	0.000	0.000	0.000
99	A	134	GLU	-1	-1.023	-0.833	20.872	0.176	0.176	0.000	0.000	0.000
100	A	135	LEU	0	0.049	-0.095	25.250	0.008	0.008	0.000	0.000	0.000
101	A	135	LEU	0	-0.164	0.076	29.317	-0.002	-0.002	0.000	0.000	0.000
102	A	136	TYR	0	-0.020	-0.142	28.996	0.003	0.003	0.000	0.000	0.000
103	A	136	TYR	0	-0.041	0.089	31.836	-0.003	-0.003	0.000	0.000	0.000
104	A	137	PRO	0	0.089	-0.061	28.425	-0.001	-0.001	0.000	0.000	0.000
105	A	138	CYS	0	0.025	-0.021	28.500	-0.005	-0.005	0.000	0.000	0.000
106	A	139	THR	0	0.078	-0.045	28.875	-0.009	-0.009	0.000	0.000	0.000
107	A	139	THR	0	-0.045	0.057	29.621	-0.001	-0.001	0.000	0.000	0.000
108	A	140	TYR	0	0.049	-0.080	27.960	0.007	0.007	0.000	0.000	0.000
109	A	140	TYR	0	-0.089	0.074	28.009	0.000	0.000	0.000	0.000	0.000
110	A	141	PHE	0	0.154	-0.097	28.151	0.001	0.001	0.000	0.000	0.000
111	A	141	PHE	0	-0.130	0.112	27.370	0.001	0.001	0.000	0.000	0.000
112	A	142	TYR	0	0.037	-0.112	29.622	-0.005	-0.005	0.000	0.000	0.000
113	A	142	TYR	0	-0.061	0.116	33.725	0.000	0.000	0.000	0.000	0.000
114	A	143	GLY	0	0.025	-0.091	33.064	-0.001	-0.001	0.000	0.000	0.000
115	A	144	PRO	0	-0.027	-0.010	34.899	0.000	0.000	0.000	0.000	0.000
116	A	145	THR	0	0.034	0.057	38.696	-0.003	-0.003	0.000	0.000	0.000
117	A	145	THR	0	0.011	0.050	39.162	0.001	0.001	0.000	0.000	0.000
118	A	146	PRO	0	0.015	-0.104	41.104	0.002	0.002	0.000	0.000	0.000
119	A	147	ASP	0	0.150	0.048	44.654	0.000	0.000	0.000	0.000	0.000
120	A	147	ASP	-1	-0.936	-0.809	44.847	0.006	0.006	0.000	0.000	0.000
121	A	148	ILE	0	0.041	-0.128	42.093	0.001	0.001	0.000	0.000	0.000
122	A	148	ILE	0	-0.085	0.120	40.691	0.000	0.000	0.000	0.000	0.000
123	A	149	LEU	0	0.098	-0.097	42.205	0.003	0.003	0.000	0.000	0.000
124	A	149	LEU	0	-0.098	0.095	40.946	0.000	0.000	0.000	0.000	0.000
125	A	150	PRO	0	0.046	-0.100	43.110	0.001	0.001	0.000	0.000	0.000
126	A	151	VAL	0	0.025	-0.006	45.850	0.001	0.001	0.000	0.000	0.000
127	A	151	VAL	0	-0.049	0.093	45.101	0.000	0.000	0.000	0.000	0.000
128	A	152	VAL	0	0.063	-0.096	41.703	0.002	0.002	0.000	0.000	0.000
129	A	152	VAL	0	-0.096	0.089	39.827	0.000	0.000	0.000	0.000	0.000
130	A	153	THR	0	0.066	-0.138	42.981	0.003	0.003	0.000	0.000	0.000
131	A	153	THR	0	-0.023	0.094	42.909	0.000	0.000	0.000	0.000	0.000
132	A	154	ARG	0	0.090	-0.058	44.435	0.000	0.000	0.000	0.000	0.000
133	A	154	ARG	1	0.858	1.081	47.318	-0.014	-0.014	0.000	0.000	0.000
134	A	155	ASN	0	0.018	-0.095	44.505	0.000	0.000	0.000	0.000	0.000
135	A	155	ASN	0	-0.156	0.051	43.709	0.001	0.001	0.000	0.000	0.000
136	A	156	LEU	0	0.094	-0.082	43.850	0.003	0.003	0.000	0.000	0.000
137	A	156	LEU	0	-0.106	0.104	40.518	0.000	0.000	0.000	0.000	0.000
138	A	157	ASN	0	0.113	-0.049	44.830	-0.002	-0.002	0.000	0.000	0.000
139	A	157	ASN	0	-0.046	0.063	44.862	-0.002	-0.002	0.000	0.000	0.000
140	A	158	ALA	0	0.088	-0.126	45.904	0.000	0.000	0.000	0.000	0.000
141	A	158	ALA	0	-0.101	0.089	49.304	0.000	0.000	0.000	0.000	0.000
142	A	159	ILE	0	-0.012	-0.099	44.947	-0.002	-0.002	0.000	0.000	0.000
143	A	159	ILE	0	-0.048	0.083	43.340	0.000	0.000	0.000	0.000	0.000
144	A	160	GLU	0	0.053	-0.134	41.523	0.000	0.000	0.000	0.000	0.000
145	A	160	GLU	-1	-0.941	-0.805	41.592	0.025	0.025	0.000	0.000	0.000
146	A	161	SER	0	0.009	-0.067	39.046	-0.002	-0.002	0.000	0.000	0.000
147	A	161	SER	0	-0.035	0.058	38.323	-0.001	-0.001	0.000	0.000	0.000
148	A	162	LEU	0	-0.006	-0.151	36.063	0.003	0.003	0.000	0.000	0.000
149	A	162	LEU	0	-0.007	0.152	36.083	0.000	0.000	0.000	0.000	0.000
150	A	163	TRP	0	0.129	-0.097	31.978	-0.006	-0.006	0.000	0.000	0.000
151	A	163	TRP	0	-0.119	0.095	30.747	-0.004	-0.004	0.000	0.000	0.000
152	A	164	VAL	0	0.003	-0.096	33.381	0.006	0.006	0.000	0.000	0.000
153	A	164	VAL	0	-0.050	0.087	34.627	0.000	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.020	-0.090	30.370	-0.003	-0.003	0.000	0.000	0.000
155	A	166	VAL	0	0.092	-0.003	31.100	-0.001	-0.001	0.000	0.000	0.000
156	A	166	VAL	0	-0.091	0.093	34.294	0.000	0.000	0.000	0.000	0.000
157	A	167	TYR	0	0.049	-0.087	29.044	0.002	0.002	0.000	0.000	0.000
158	A	167	TYR	0	-0.039	0.093	27.647	0.003	0.003	0.000	0.000	0.000
159	A	168	ARG	0	0.068	-0.076	29.754	0.002	0.002	0.000	0.000	0.000
160	A	168	ARG	1	0.834	1.048	30.031	0.046	0.046	0.000	0.000	0.000
161	A	169	VAL	0	0.053	-0.144	27.890	0.000	0.000	0.000	0.000	0.000
162	A	169	VAL	0	-0.091	0.133	26.100	0.000	0.000	0.000	0.000	0.000
163	A	170	GLY	0	0.030	-0.103	28.525	-0.002	-0.002	0.000	0.000	0.000
164	A	171	GLU	0	0.102	-0.014	29.597	0.005	0.005	0.000	0.000	0.000
165	A	171	GLU	-1	-0.986	-0.823	32.901	-0.072	-0.072	0.000	0.000	0.000
166	A	172	GLY	0	-0.074	-0.133	31.800	0.005	0.005	0.000	0.000	0.000
167	A	173	ASN	0	0.064	0.030	33.246	0.001	0.001	0.000	0.000	0.000
168	A	173	ASN	0	-0.081	0.056	35.747	0.000	0.000	0.000	0.000	0.000
169	A	174	TRP	0	0.142	-0.076	33.274	-0.004	-0.004	0.000	0.000	0.000
170	A	174	TRP	0	-0.163	0.073	32.059	0.001	0.001	0.000	0.000	0.000
171	A	175	THR	0	0.037	-0.088	32.539	0.003	0.003	0.000	0.000	0.000
172	A	175	THR	0	-0.024	0.076	30.575	0.000	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.003	-0.125	31.338	-0.001	-0.001	0.000	0.000	0.000
174	A	176	SER	0	0.023	0.094	32.674	0.002	0.002	0.000	0.000	0.000
175	A	177	LEU	0	0.070	-0.060	29.228	-0.006	-0.006	0.000	0.000	0.000
176	A	177	LEU	0	-0.085	0.102	26.266	0.001	0.001	0.000	0.000	0.000
177	A	178	ASP	0	0.032	-0.126	29.969	0.000	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.901	-0.815	33.640	0.010	0.010	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	-0.077	32.573	-0.001	-0.001	0.000	0.000	0.000
180	A	180	GLY	0	0.023	-0.012	33.966	0.003	0.003	0.000	0.000	0.000
181	A	181	THR	0	0.055	0.000	35.916	-0.003	-0.003	0.000	0.000	0.000
182	A	181	THR	0	-0.023	0.090	38.078	-0.001	-0.001	0.000	0.000	0.000
183	A	182	PHE	0	-0.006	-0.131	37.501	0.002	0.002	0.000	0.000	0.000
184	A	182	PHE	0	-0.099	0.096	35.629	0.000	0.000	0.000	0.000	0.000
185	A	183	LYS	0	0.107	-0.096	38.952	-0.004	-0.004	0.000	0.000	0.000
186	A	183	LYS	1	0.867	1.086	42.795	0.015	0.015	0.000	0.000	0.000
187	A	184	VAL	0	0.064	-0.118	38.221	0.003	0.003	0.000	0.000	0.000
188	A	184	VAL	0	-0.060	0.123	36.473	0.000	0.000	0.000	0.000	0.000
189	A	185	TYR	0	0.130	-0.084	39.770	-0.003	-0.003	0.000	0.000	0.000
190	A	185	TYR	0	-0.078	0.104	42.140	0.000	0.000	0.000	0.000	0.000
191	A	186	GLN	0	0.018	-0.111	38.735	0.003	0.003	0.000	0.000	0.000
192	A	186	GLN	0	-0.028	0.088	37.262	-0.004	-0.004	0.000	0.000	0.000
193	A	187	ILE	0	0.115	-0.074	39.555	-0.002	-0.002	0.000	0.000	0.000
194	A	187	ILE	0	-0.071	0.091	40.142	0.001	0.001	0.000	0.000	0.000
195	A	188	PHE	0	0.030	-0.100	36.831	-0.001	-0.001	0.000	0.000	0.000
196	A	188	PHE	0	-0.039	0.121	36.082	0.000	0.000	0.000	0.000	0.000
197	A	189	GLY	0	0.045	-0.046	35.337	0.001	0.001	0.000	0.000	0.000
198	A	190	SER	0	0.025	0.010	31.636	-0.007	-0.007	0.000	0.000	0.000
199	A	190	SER	0	-0.027	0.053	31.597	0.001	0.001	0.000	0.000	0.000
200	A	191	HIS	0	0.062	-0.080	28.684	0.001	0.001	0.000	0.000	0.000
201	A	191	HIS	0	-0.025	0.104	25.990	-0.004	-0.004	0.000	0.000	0.000
202	A	192	CYS	0	0.080	-0.168	30.142	0.001	0.001	0.000	0.000	0.000
203	A	192	CYS	0	-0.274	0.270	28.225	-0.002	-0.002	0.000	0.000	0.000
204	A	193	THR	0	0.072	-0.063	31.073	-0.001	-0.001	0.000	0.000	0.000
205	A	193	THR	0	-0.020	0.062	33.099	0.002	0.002	0.000	0.000	0.000
206	A	194	TYR	0	0.072	-0.106	33.688	0.003	0.003	0.000	0.000	0.000
207	A	194	TYR	0	-0.110	0.074	35.493	0.001	0.001	0.000	0.000	0.000
208	A	195	VAL	0	0.042	-0.108	36.332	-0.004	-0.004	0.000	0.000	0.000
209	A	195	VAL	0	-0.036	0.124	38.205	0.000	0.000	0.000	0.000	0.000
210	A	196	SER	0	0.076	-0.066	39.748	0.003	0.003	0.000	0.000	0.000
211	A	196	SER	0	-0.010	0.061	42.324	0.000	0.000	0.000	0.000	0.000
212	A	197	LYS	0	0.164	-0.062	42.660	-0.001	-0.001	0.000	0.000	0.000
213	A	197	LYS	1	0.835	1.065	46.417	-0.011	-0.011	0.000	0.000	0.000
214	A	198	PHE	0	-0.027	-0.111	46.045	0.000	0.000	0.000	0.000	0.000
215	A	198	PHE	0	-0.051	0.087	47.760	0.000	0.000	0.000	0.000	0.000
216	A	199	SER	0	0.069	-0.076	43.685	-0.001	-0.001	0.000	0.000	0.000
217	A	199	SER	0	-0.015	0.097	43.025	0.000	0.000	0.000	0.000	0.000
218	A	200	THR	0	0.044	-0.066	45.180	0.002	0.002	0.000	0.000	0.000
219	A	200	THR	0	-0.038	0.076	47.295	-0.001	-0.001	0.000	0.000	0.000
220	A	201	VAL	0	0.027	-0.129	42.654	0.001	0.001	0.000	0.000	0.000
221	A	201	VAL	0	-0.091	0.127	42.040	0.000	0.000	0.000	0.000	0.000
222	A	202	PRO	0	0.017	-0.101	37.113	0.001	0.001	0.000	0.000	0.000
223	A	203	VAL	0	0.059	-0.006	38.506	-0.003	-0.003	0.000	0.000	0.000
224	A	203	VAL	0	-0.065	0.095	39.567	0.000	0.000	0.000	0.000	0.000
225	A	204	SER	0	0.110	-0.034	35.628	0.003	0.003	0.000	0.000	0.000
226	A	204	SER	0	-0.063	0.043	35.243	0.000	0.000	0.000	0.000	0.000
227	A	205	HIS	0	0.042	-0.121	34.637	0.001	0.001	0.000	0.000	0.000
228	A	205	HIS	0	-0.073	0.106	34.023	-0.001	-0.001	0.000	0.000	0.000
229	A	206	HIS	0	0.061	-0.086	34.113	-0.004	-0.004	0.000	0.000	0.000
230	A	206	HIS	0	-0.037	0.097	36.015	-0.001	-0.001	0.000	0.000	0.000
231	A	207	GLU	0	0.144	-0.093	31.895	-0.005	-0.005	0.000	0.000	0.000
232	A	207	GLU	-1	-0.974	-0.810	30.253	-0.010	-0.010	0.000	0.000	0.000
233	A	208	CYS	0	0.141	-0.140	28.954	0.006	0.006	0.000	0.000	0.000
234	A	209	SER	0	0.011	-0.113	27.557	0.006	0.006	0.000	0.000	0.000
235	A	209	SER	0	-0.052	0.090	26.940	0.002	0.002	0.000	0.000	0.000
236	A	210	PHE	0	0.178	-0.086	28.282	0.008	0.008	0.000	0.000	0.000
237	A	210	PHE	0	-0.139	0.093	32.985	0.000	0.000	0.000	0.000	0.000
238	A	211	LEU	0	0.043	-0.102	30.666	-0.002	-0.002	0.000	0.000	0.000
239	A	211	LEU	0	-0.064	0.101	28.052	0.001	0.001	0.000	0.000	0.000
240	A	212	LYS	0	-0.035	-0.159	31.546	-0.001	-0.001	0.000	0.000	0.000
241	A	212	LYS	1	0.909	1.078	33.198	-0.011	-0.011	0.000	0.000	0.000
242	A	213	PRO	0	-0.023	-0.082	31.959	0.004	0.004	0.000	0.000	0.000
243	A	214	CYS	0	0.058	-0.046	30.885	-0.007	-0.007	0.000	0.000	0.000
244	A	215	LEU	0	0.201	-0.042	32.295	0.005	0.005	0.000	0.000	0.000
245	A	215	LEU	0	-0.133	0.107	34.582	-0.001	-0.001	0.000	0.000	0.000
246	A	216	CYS	0	-0.001	-0.146	32.081	-0.004	-0.004	0.000	0.000	0.000
247	A	217	VAL	0	0.066	-0.063	32.520	0.000	0.000	0.000	0.000	0.000
248	A	217	VAL	0	-0.061	0.103	33.184	-0.001	-0.001	0.000	0.000	0.000
249	A	218	SER	0	0.064	-0.070	32.671	0.002	0.002	0.000	0.000	0.000
250	A	218	SER	0	-0.004	0.063	33.465	0.001	0.001	0.000	0.000	0.000
251	A	219	GLN	0	0.090	-0.093	34.507	-0.002	-0.002	0.000	0.000	0.000
252	A	219	GLN	0	-0.034	0.120	33.999	0.000	0.000	0.000	0.000	0.000
253	A	220	ARG	0	0.060	-0.094	36.839	0.004	0.004	0.000	0.000	0.000
254	A	220	ARG	1	0.892	1.044	40.501	-0.032	-0.032	0.000	0.000	0.000
255	A	221	SER	0	0.069	-0.070	39.561	-0.002	-0.002	0.000	0.000	0.000
256	A	221	SER	0	-0.015	0.070	38.745	0.001	0.001	0.000	0.000	0.000
257	A	222	ASN	0	-0.075	-0.094	40.374	-0.001	-0.001	0.000	0.000	0.000
258	A	222	ASN	0	0.019	0.009	41.647	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:PRO)