FMO DATABASE

FMODB ID: VVQM1

Calculation Name: 5LC4-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5LC4

Chain ID: A

ChEMBL ID:

UniProt ID: Q91VU0

Base Structure: X-ray

Registration Date: 2025-07-14

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1522868.205128
FMO2-HF: Nuclear repulsion	1455979.210612
FMO2-HF: Total energy	-66888.994516
FMO2-MP2: Total energy	-67078.437525

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:56:TYR)

Summations of interaction energy for fragment #1(A:56:TYR)

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.
1.339	2.21	0.128	0.365	-1.364	0

Interaction energy analysis for fragmet #1(A:56:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.145 / 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	A	57	LYS	1	0.803	1.017	3.975	-0.145	0.117	0.001	-0.111	-0.153	0.000
5	A	58	CYS	0	0.064	-0.128	3.868	-2.725	-1.882	-0.005	-0.455	-0.382	0.002
6	A	58	CYS	0	-0.176	0.090	6.810	0.163	0.163	0.000	0.000	0.000	0.000
7	A	59	GLY	0	-0.017	-0.103	3.588	0.841	1.082	0.001	-0.091	-0.151	0.000
8	A	60	ILE	0	0.009	-0.028	3.943	1.309	1.467	-0.001	-0.019	-0.138	0.000
9	A	60	ILE	0	-0.069	0.124	3.198	0.807	0.117	0.045	0.829	-0.184	0.001
10	A	61	SER	0	0.079	-0.053	3.520	-2.720	-2.803	0.092	0.231	-0.240	-0.003
11	A	61	SER	0	-0.045	0.064	7.561	0.079	0.079	0.000	0.000	0.000	0.000
12	A	62	LYS	0	0.152	-0.082	5.622	-0.167	-0.101	-0.002	-0.001	-0.063	0.000
13	A	62	LYS	1	0.796	1.036	7.439	1.849	1.849	0.000	0.000	0.000	0.000
14	A	63	ALA	0	0.108	-0.105	4.204	-1.174	-1.142	0.000	-0.011	-0.020	0.000
15	A	63	ALA	0	-0.042	0.134	4.776	0.261	0.294	-0.001	-0.005	-0.026	0.000
16	A	64	CYS	0	0.013	-0.140	5.053	0.465	0.474	-0.002	-0.002	-0.007	0.000
17	A	64	CYS	0	-0.068	0.143	7.598	-0.204	-0.204	0.000	0.000	0.000	0.000
18	A	65	PRO	0	0.008	-0.081	7.857	0.258	0.258	0.000	0.000	0.000	0.000
19	A	66	GLU	0	0.161	0.009	11.184	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	66	GLU	-1	-0.924	-0.802	13.803	0.027	0.027	0.000	0.000	0.000	0.000
21	A	67	LYS	0	0.013	-0.084	13.150	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	67	LYS	1	0.796	1.015	16.258	0.042	0.042	0.000	0.000	0.000	0.000
23	A	68	HIS	0	0.090	-0.105	12.412	0.028	0.028	0.000	0.000	0.000	0.000
24	A	68	HIS	0	-0.134	0.054	11.681	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	69	PHE	0	0.035	-0.103	11.059	0.013	0.013	0.000	0.000	0.000	0.000
26	A	69	PHE	0	-0.058	0.112	12.552	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	70	ALA	0	0.107	-0.115	7.221	0.021	0.021	0.000	0.000	0.000	0.000
28	A	70	ALA	0	-0.066	0.097	6.531	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	71	PHE	0	0.021	-0.093	8.580	0.155	0.155	0.000	0.000	0.000	0.000
30	A	71	PHE	0	-0.035	0.099	11.646	0.037	0.037	0.000	0.000	0.000	0.000
31	A	72	LYS	0	0.121	-0.097	9.456	-0.229	-0.229	0.000	0.000	0.000	0.000
32	A	72	LYS	1	0.750	1.013	7.612	2.242	2.242	0.000	0.000	0.000	0.000
33	A	73	MET	0	0.029	-0.108	10.559	0.089	0.089	0.000	0.000	0.000	0.000
34	A	73	MET	0	-0.092	0.101	14.632	0.004	0.004	0.000	0.000	0.000	0.000
35	A	74	ALA	0	0.068	-0.116	14.227	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	74	ALA	0	-0.087	0.104	15.445	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	75	SER	0	0.087	-0.086	16.818	0.030	0.030	0.000	0.000	0.000	0.000
38	A	75	SER	0	-0.013	0.111	21.410	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	76	GLY	0	-0.055	-0.109	20.137	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	77	ALA	0	0.118	0.013	22.609	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	77	ALA	0	-0.111	0.095	22.060	0.000	0.000	0.000	0.000	0.000	0.000
42	A	78	ALA	0	0.180	-0.046	23.888	0.016	0.016	0.000	0.000	0.000	0.000
43	A	78	ALA	0	-0.122	0.066	27.962	0.003	0.003	0.000	0.000	0.000	0.000
44	A	79	ASN	0	0.049	-0.078	27.401	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	79	ASN	0	-0.055	0.065	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	80	VAL	0	0.024	-0.111	27.060	0.016	0.016	0.000	0.000	0.000	0.000
47	A	80	VAL	0	-0.087	0.088	25.858	0.000	0.000	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.054	-0.123	22.238	0.021	0.021	0.000	0.000	0.000	0.000
49	A	81	VAL	0	-0.065	0.116	20.198	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	82	GLY	0	0.049	-0.069	22.432	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	83	PRO	0	-0.006	0.008	19.820	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	84	LYS	0	0.106	0.004	15.675	0.055	0.055	0.000	0.000	0.000	0.000
53	A	84	LYS	1	0.820	1.050	11.404	0.548	0.548	0.000	0.000	0.000	0.000
54	A	85	ILE	0	0.073	-0.102	15.123	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	85	ILE	0	-0.057	0.113	15.657	0.002	0.002	0.000	0.000	0.000	0.000
56	A	86	CYS	0	0.084	-0.110	11.206	0.166	0.166	0.000	0.000	0.000	0.000
57	A	86	CYS	0	-0.177	0.120	10.157	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	87	LEU	0	0.182	-0.090	11.071	-0.236	-0.236	0.000	0.000	0.000	0.000
59	A	87	LEU	0	-0.070	0.111	12.305	0.012	0.012	0.000	0.000	0.000	0.000
60	A	88	GLU	0	0.020	-0.142	8.541	0.072	0.072	0.000	0.000	0.000	0.000
61	A	88	GLU	-1	-0.863	-0.756	8.867	-0.337	-0.337	0.000	0.000	0.000	0.000
62	A	89	ASP	0	0.071	-0.145	7.268	0.100	0.100	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.864	-0.791	6.088	0.379	0.379	0.000	0.000	0.000	0.000
64	A	90	ASN	0	0.075	-0.099	8.062	0.217	0.217	0.000	0.000	0.000	0.000
65	A	90	ASN	0	-0.114	0.082	11.310	0.060	0.060	0.000	0.000	0.000	0.000
66	A	91	VAL	0	0.104	-0.100	11.894	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	91	VAL	0	-0.084	0.095	11.953	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	92	LEU	0	0.040	-0.103	13.786	0.100	0.100	0.000	0.000	0.000	0.000
69	A	92	LEU	0	-0.048	0.114	14.234	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	93	MET	0	0.105	-0.115	16.731	0.068	0.068	0.000	0.000	0.000	0.000
71	A	93	MET	0	-0.080	0.135	19.071	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	94	SER	0	0.004	-0.064	17.199	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	94	SER	0	-0.022	0.060	16.524	0.012	0.012	0.000	0.000	0.000	0.000
74	A	95	GLY	0	0.064	-0.074	18.656	0.028	0.028	0.000	0.000	0.000	0.000
75	A	96	VAL	0	0.079	0.020	18.672	0.018	0.018	0.000	0.000	0.000	0.000
76	A	96	VAL	0	-0.077	0.086	17.470	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	97	LYS	0	0.133	-0.059	19.304	0.035	0.035	0.000	0.000	0.000	0.000
78	A	97	LYS	1	0.730	1.002	17.720	0.098	0.098	0.000	0.000	0.000	0.000
79	A	98	ASN	0	0.054	-0.084	20.440	0.010	0.010	0.000	0.000	0.000	0.000
80	A	98	ASN	0	-0.093	0.086	24.278	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	99	ASN	0	0.074	-0.064	22.620	0.015	0.015	0.000	0.000	0.000	0.000
82	A	99	ASN	0	-0.094	0.033	20.827	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	100	VAL	0	0.044	-0.114	23.137	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	100	VAL	0	-0.095	0.097	21.050	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	GLY	0	0.052	-0.087	24.282	0.020	0.020	0.000	0.000	0.000	0.000
86	A	102	ARG	0	0.113	0.015	27.017	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	102	ARG	1	0.742	0.984	30.685	0.124	0.124	0.000	0.000	0.000	0.000
88	A	103	GLY	0	-0.033	-0.107	29.047	0.012	0.012	0.000	0.000	0.000	0.000
89	A	104	ILE	0	0.066	-0.001	26.377	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	104	ILE	0	-0.071	0.109	25.770	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	105	ASN	0	0.062	-0.089	23.526	0.027	0.027	0.000	0.000	0.000	0.000
92	A	105	ASN	0	-0.103	0.061	22.878	0.011	0.011	0.000	0.000	0.000	0.000
93	A	106	ILE	0	0.112	-0.100	22.804	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	106	ILE	0	-0.092	0.094	23.717	0.003	0.003	0.000	0.000	0.000	0.000
95	A	107	ALA	0	0.153	-0.060	19.695	0.039	0.039	0.000	0.000	0.000	0.000
96	A	107	ALA	0	-0.101	0.078	19.091	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.040	-0.115	20.923	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.088	0.104	23.739	0.003	0.003	0.000	0.000	0.000	0.000
99	A	109	VAL	0	0.096	-0.092	18.461	0.036	0.036	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.082	0.109	16.523	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	110	ASN	0	0.162	-0.068	19.894	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	110	ASN	0	-0.089	0.096	20.144	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.026	-0.098	18.971	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	112	LYS	0	0.048	0.002	19.475	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.845	1.045	21.593	0.074	0.074	0.000	0.000	0.000	0.000
106	A	113	THR	0	-0.033	-0.123	18.035	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.050	0.042	18.579	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.021	-0.072	15.063	0.023	0.023	0.000	0.000	0.000	0.000
109	A	115	GLU	0	0.054	-0.044	15.513	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.898	-0.773	17.653	0.048	0.048	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.035	-0.111	17.903	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.066	0.089	17.393	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.103	-0.063	19.670	0.033	0.033	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.118	0.070	22.260	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	ASP	0	0.065	-0.110	23.115	0.020	0.020	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.845	-0.777	25.916	-0.098	-0.098	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.057	-0.085	22.617	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.046	0.038	20.585	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	LYS	0	0.031	-0.117	23.657	0.024	0.024	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.832	1.019	27.306	0.097	0.097	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.115	-0.064	25.651	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	121	PHE	0	-0.079	0.111	26.042	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	PHE	0	0.020	-0.113	27.693	0.016	0.016	0.000	0.000	0.000	0.000
124	A	122	PHE	0	-0.045	0.124	29.120	0.001	0.001	0.000	0.000	0.000	0.000
125	A	123	ASP	0	0.202	-0.071	30.737	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.871	-0.758	33.211	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	124	MET	0	0.050	-0.127	32.111	0.013	0.013	0.000	0.000	0.000	0.000
128	A	124	MET	0	-0.103	0.138	31.523	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	125	TRP	0	0.163	-0.069	33.677	0.000	0.000	0.000	0.000	0.000	0.000
130	A	125	TRP	0	-0.101	0.089	34.659	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	126	GLY	0	-0.039	-0.137	35.935	0.007	0.007	0.000	0.000	0.000	0.000
132	A	127	GLY	0	-0.007	0.006	36.468	0.008	0.008	0.000	0.000	0.000	0.000
133	A	128	ASP	0	0.106	-0.010	37.470	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	128	ASP	-1	-0.887	-0.798	39.026	-0.085	-0.085	0.000	0.000	0.000	0.000
135	A	129	VAL	0	0.063	-0.094	36.202	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	129	VAL	0	-0.060	0.109	35.651	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	130	ALA	0	0.057	-0.120	36.502	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	130	ALA	0	-0.049	0.124	40.415	0.001	0.001	0.000	0.000	0.000	0.000
139	A	131	PRO	0	0.005	-0.119	35.531	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	132	PHE	0	0.117	0.042	32.739	0.001	0.001	0.000	0.000	0.000	0.000
141	A	132	PHE	0	-0.068	0.079	28.806	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	133	ILE	0	0.125	-0.095	32.786	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	133	ILE	0	-0.136	0.080	35.951	0.000	0.000	0.000	0.000	0.000	0.000
144	A	134	GLU	0	0.067	-0.126	34.916	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	134	GLU	-1	-1.025	-0.849	36.376	-0.073	-0.073	0.000	0.000	0.000	0.000
146	A	135	PHE	0	0.093	-0.091	31.592	0.005	0.005	0.000	0.000	0.000	0.000
147	A	135	PHE	0	-0.078	0.081	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	136	LEU	0	0.045	-0.107	30.271	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	136	LEU	0	-0.072	0.089	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	137	LYS	0	0.033	-0.099	31.346	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	137	LYS	1	0.776	1.002	35.440	0.100	0.100	0.000	0.000	0.000	0.000
152	A	138	THR	0	-0.034	-0.104	32.966	0.002	0.002	0.000	0.000	0.000	0.000
153	A	138	THR	0	-0.043	0.063	31.872	0.003	0.003	0.000	0.000	0.000	0.000
154	A	139	ILE	0	0.092	-0.072	28.768	0.011	0.011	0.000	0.000	0.000	0.000
155	A	139	ILE	0	-0.095	0.098	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	140	GLN	0	0.041	-0.098	28.782	0.000	0.000	0.000	0.000	0.000	0.000
157	A	140	GLN	0	-0.047	0.102	28.757	0.007	0.007	0.000	0.000	0.000	0.000
158	A	141	ASP	0	0.097	-0.081	27.909	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	141	ASP	-1	-0.967	-0.845	29.544	-0.118	-0.118	0.000	0.000	0.000	0.000
160	A	142	GLY	0	-0.077	-0.150	24.959	0.013	0.013	0.000	0.000	0.000	0.000
161	A	143	THR	0	-0.010	-0.016	23.108	0.003	0.003	0.000	0.000	0.000	0.000
162	A	143	THR	0	-0.033	0.072	23.422	0.006	0.006	0.000	0.000	0.000	0.000
163	A	144	VAL	0	0.119	-0.075	19.207	0.005	0.005	0.000	0.000	0.000	0.000
164	A	144	VAL	0	-0.090	0.098	17.249	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	145	VAL	0	0.044	-0.126	20.673	0.012	0.012	0.000	0.000	0.000	0.000
166	A	145	VAL	0	-0.088	0.107	23.269	0.005	0.005	0.000	0.000	0.000	0.000
167	A	146	LEU	0	0.099	-0.086	18.295	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	146	LEU	0	-0.105	0.077	15.321	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	147	MET	0	0.116	-0.102	19.631	0.029	0.029	0.000	0.000	0.000	0.000
170	A	147	MET	0	-0.100	0.093	23.048	0.010	0.010	0.000	0.000	0.000	0.000
171	A	148	ALA	0	0.115	-0.081	20.544	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	148	ALA	0	-0.088	0.096	19.631	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	149	THR	0	0.057	-0.087	21.748	0.030	0.030	0.000	0.000	0.000	0.000
174	A	149	THR	0	0.009	0.111	24.664	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	150	TYR	0	0.111	-0.093	23.677	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	150	TYR	0	-0.116	0.103	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	151	ASP	0	0.109	-0.033	26.005	0.013	0.013	0.000	0.000	0.000	0.000
178	A	151	ASP	-1	-0.958	-0.849	29.361	-0.153	-0.153	0.000	0.000	0.000	0.000
179	A	152	ASP	0	0.064	-0.130	29.099	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	152	ASP	-1	-0.751	-0.751	32.412	-0.166	-0.166	0.000	0.000	0.000	0.000
181	A	153	GLY	0	-0.054	-0.110	29.156	0.006	0.006	0.000	0.000	0.000	0.000
182	A	154	ALA	0	0.121	-0.036	30.189	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	154	ALA	0	-0.059	0.141	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	155	THR	0	0.020	-0.063	33.018	0.003	0.003	0.000	0.000	0.000	0.000
185	A	155	THR	0	-0.085	0.023	35.599	0.002	0.002	0.000	0.000	0.000	0.000
186	A	156	LYS	0	0.035	-0.121	35.860	0.005	0.005	0.000	0.000	0.000	0.000
187	A	156	LYS	1	0.699	0.999	35.980	0.104	0.104	0.000	0.000	0.000	0.000
188	A	157	LEU	0	0.087	-0.115	34.623	0.008	0.008	0.000	0.000	0.000	0.000
189	A	157	LEU	0	-0.106	0.099	31.252	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	158	THR	0	0.033	-0.042	35.728	0.003	0.003	0.000	0.000	0.000	0.000
191	A	158	THR	0	0.005	0.050	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	159	ASP	0	0.120	-0.090	36.753	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	159	ASP	-1	-0.977	-0.850	39.915	-0.118	-0.118	0.000	0.000	0.000	0.000
194	A	160	GLU	0	0.026	-0.121	37.165	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	160	GLU	-1	-0.897	-0.807	37.546	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	161	ALA	0	0.107	-0.089	34.456	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	161	ALA	0	-0.069	0.097	33.795	0.000	0.000	0.000	0.000	0.000	0.000
198	A	162	ARG	0	0.041	-0.106	32.524	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	162	ARG	1	0.764	1.010	33.231	0.169	0.169	0.000	0.000	0.000	0.000
200	A	163	ARG	0	0.092	-0.087	32.455	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	163	ARG	1	0.885	1.069	36.065	0.120	0.120	0.000	0.000	0.000	0.000
202	A	164	LEU	0	0.108	-0.065	32.754	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	164	LEU	0	-0.101	0.088	32.343	0.002	0.002	0.000	0.000	0.000	0.000
204	A	165	ILE	0	0.114	-0.076	28.743	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	165	ILE	0	-0.105	0.078	27.053	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	166	ALA	0	0.091	-0.112	28.095	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	166	ALA	0	-0.083	0.110	31.578	0.002	0.002	0.000	0.000	0.000	0.000
208	A	167	GLU	0	0.000	-0.132	29.531	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	167	GLU	-1	-0.992	-0.853	31.617	-0.138	-0.138	0.000	0.000	0.000	0.000
210	A	168	LEU	0	-0.004	-0.114	26.582	0.006	0.006	0.000	0.000	0.000	0.000
211	A	168	LEU	0	-0.094	0.094	25.551	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	169	GLY	0	0.020	-0.104	25.023	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	170	SER	0	0.013	0.011	25.256	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	170	SER	0	-0.030	0.071	26.064	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	171	THR	0	0.011	-0.092	26.350	0.023	0.023	0.000	0.000	0.000	0.000
216	A	171	THR	0	-0.002	0.083	26.929	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	172	SER	0	0.059	-0.086	26.865	0.022	0.022	0.000	0.000	0.000	0.000
218	A	172	SER	0	-0.008	0.087	26.053	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	173	ILE	0	0.022	-0.087	28.150	0.005	0.005	0.000	0.000	0.000	0.000
220	A	173	ILE	0	-0.077	0.115	28.309	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	174	THR	0	0.022	-0.090	29.638	0.012	0.012	0.000	0.000	0.000	0.000
222	A	174	THR	0	-0.008	0.069	32.570	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	175	SER	0	0.022	-0.071	31.831	0.016	0.016	0.000	0.000	0.000	0.000
224	A	175	SER	0	-0.020	0.083	31.012	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	176	LEU	0	0.064	-0.084	30.439	0.001	0.001	0.000	0.000	0.000	0.000
226	A	176	LEU	0	-0.137	0.104	27.751	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	177	GLY	0	0.068	-0.087	31.302	0.017	0.017	0.000	0.000	0.000	0.000
228	A	178	PHE	0	0.122	0.012	32.086	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	178	PHE	0	-0.126	0.068	35.601	0.002	0.002	0.000	0.000	0.000	0.000
230	A	179	ARG	0	0.022	-0.089	30.926	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	179	ARG	1	0.733	0.971	31.421	0.157	0.157	0.000	0.000	0.000	0.000
232	A	180	ASP	0	0.103	-0.108	29.108	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	180	ASP	-1	-0.904	-0.803	28.477	-0.223	-0.223	0.000	0.000	0.000	0.000
234	A	181	ASN	0	0.091	-0.078	24.614	0.006	0.006	0.000	0.000	0.000	0.000
235	A	181	ASN	0	-0.147	0.060	23.619	0.006	0.006	0.000	0.000	0.000	0.000
236	A	182	TRP	0	0.049	-0.116	23.320	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	182	TRP	0	-0.042	0.102	24.194	0.011	0.011	0.000	0.000	0.000	0.000
238	A	183	VAL	0	0.098	-0.111	18.986	0.030	0.030	0.000	0.000	0.000	0.000
239	A	183	VAL	0	-0.099	0.099	17.747	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	184	PHE	0	0.046	-0.117	20.219	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	184	PHE	0	-0.074	0.102	22.028	0.007	0.007	0.000	0.000	0.000	0.000
242	A	185	CYS	0	0.142	-0.106	17.407	0.022	0.022	0.000	0.000	0.000	0.000
243	A	185	CYS	0	-0.137	0.110	16.930	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	186	GLY	0	0.027	-0.082	18.931	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	187	GLY	0	-0.022	-0.029	21.041	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	188	LYS	0	0.108	-0.008	23.610	0.001	0.001	0.000	0.000	0.000	0.000
247	A	188	LYS	1	0.822	1.080	27.489	0.126	0.126	0.000	0.000	0.000	0.000
248	A	189	GLY	0	0.048	-0.074	26.630	0.007	0.007	0.000	0.000	0.000	0.000
249	A	190	ILE	0	0.024	-0.045	23.803	0.022	0.022	0.000	0.000	0.000	0.000
250	A	190	ILE	0	-0.071	0.133	21.514	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	191	LYS	0	0.065	-0.078	25.208	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	191	LYS	1	0.863	1.043	26.466	0.122	0.122	0.000	0.000	0.000	0.000
253	A	192	THR	0	0.038	-0.080	23.132	0.001	0.001	0.000	0.000	0.000	0.000
254	A	192	THR	0	0.007	0.095	21.756	0.006	0.006	0.000	0.000	0.000	0.000
255	A	193	LYS	0	0.044	-0.104	23.035	0.022	0.022	0.000	0.000	0.000	0.000
256	A	193	LYS	1	0.898	1.078	23.003	0.193	0.193	0.000	0.000	0.000	0.000
257	A	194	SER	0	0.073	-0.096	24.168	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	194	SER	0	-0.023	0.084	27.887	0.001	0.001	0.000	0.000	0.000	0.000
259	A	195	PRO	0	-0.052	-0.084	24.040	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	196	PHE	0	0.095	0.018	25.197	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	196	PHE	0	-0.122	0.078	28.677	0.002	0.002	0.000	0.000	0.000	0.000
262	A	197	GLU	0	0.168	-0.125	27.615	0.021	0.021	0.000	0.000	0.000	0.000
263	A	197	GLU	-1	-1.049	-0.864	26.728	-0.201	-0.201	0.000	0.000	0.000	0.000
264	A	198	GLN	0	0.067	-0.100	27.132	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	198	GLN	0	-0.083	0.115	27.052	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	199	HIS	0	0.088	-0.109	28.504	0.015	0.015	0.000	0.000	0.000	0.000
267	A	199	HIS	0	-0.114	0.078	28.350	0.005	0.005	0.000	0.000	0.000	0.000
268	A	200	ILE	0	0.083	-0.109	28.910	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	200	ILE	0	-0.032	0.156	31.327	0.000	0.000	0.000	0.000	0.000	0.000
270	A	201	LYS	0	0.055	-0.133	30.784	0.009	0.009	0.000	0.000	0.000	0.000
271	A	201	LYS	1	0.883	1.069	29.482	0.118	0.118	0.000	0.000	0.000	0.000
272	A	202	ASN	0	0.137	-0.034	32.275	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	202	ASN	0	-0.117	0.066	36.604	0.000	0.000	0.000	0.000	0.000	0.000
274	A	203	ASN	0	0.114	-0.080	34.368	0.006	0.006	0.000	0.000	0.000	0.000
275	A	203	ASN	0	-0.153	0.057	33.259	0.006	0.006	0.000	0.000	0.000	0.000
276	A	204	LYS	0	0.096	-0.065	35.763	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	204	LYS	1	0.848	1.039	40.040	0.064	0.064	0.000	0.000	0.000	0.000
278	A	205	GLU	0	0.037	-0.147	37.436	0.002	0.002	0.000	0.000	0.000	0.000
279	A	205	GLU	-1	-0.946	-0.806	33.947	-0.086	-0.086	0.000	0.000	0.000	0.000
280	A	206	THR	0	0.015	-0.077	34.532	0.002	0.002	0.000	0.000	0.000	0.000
281	A	206	THR	0	-0.018	0.065	32.865	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	207	ASN	0	0.088	-0.093	36.067	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	207	ASN	0	-0.173	0.048	37.287	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	208	LYS	0	0.199	-0.031	38.059	0.005	0.005	0.000	0.000	0.000	0.000
285	A	208	LYS	1	0.826	1.066	38.121	0.105	0.105	0.000	0.000	0.000	0.000
286	A	209	TYR	0	0.012	-0.098	39.642	0.003	0.003	0.000	0.000	0.000	0.000
287	A	209	TYR	0	-0.100	0.089	40.780	0.000	0.000	0.000	0.000	0.000	0.000
288	A	210	GLU	0	0.199	-0.072	41.738	0.003	0.003	0.000	0.000	0.000	0.000
289	A	210	GLU	-1	-1.054	-0.868	42.998	-0.071	-0.071	0.000	0.000	0.000	0.000
290	A	211	GLY	0	-0.073	-0.149	41.666	0.000	0.000	0.000	0.000	0.000	0.000
291	A	212	TRP	0	0.043	-0.025	40.524	0.001	0.001	0.000	0.000	0.000	0.000
292	A	212	TRP	0	-0.069	0.104	41.105	0.001	0.001	0.000	0.000	0.000	0.000
293	A	213	PRO	0	0.026	-0.075	35.630	0.001	0.001	0.000	0.000	0.000	0.000
294	A	214	GLU	0	0.080	-0.014	36.459	0.006	0.006	0.000	0.000	0.000	0.000
295	A	214	GLU	-1	-0.973	-0.857	34.013	-0.144	-0.144	0.000	0.000	0.000	0.000
296	A	215	VAL	0	0.027	-0.142	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	215	VAL	0	-0.059	0.115	37.868	0.001	0.001	0.000	0.000	0.000	0.000
298	A	216	VAL	0	0.106	-0.066	33.673	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	216	VAL	0	-0.120	0.091	31.604	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	217	GLU	0	0.057	-0.157	33.790	0.006	0.006	0.000	0.000	0.000	0.000
301	A	217	GLU	-1	-0.996	-0.821	34.787	-0.141	-0.141	0.000	0.000	0.000	0.000
302	A	218	MET	0	0.091	-0.124	32.056	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	218	MET	0	-0.138	0.091	30.448	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	219	GLU	0	-0.027	-0.150	31.920	0.012	0.012	0.000	0.000	0.000	0.000
305	A	219	GLU	-1	-0.967	-0.817	32.457	-0.184	-0.184	0.000	0.000	0.000	0.000
306	A	220	GLY	0	0.004	-0.109	31.176	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	221	CYS	0	0.083	-0.021	31.186	0.015	0.015	0.000	0.000	0.000	0.000
308	A	221	CYS	0	-0.084	0.113	31.626	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	222	ILE	0	0.055	-0.110	31.418	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	222	ILE	0	-0.052	0.124	33.512	0.001	0.001	0.000	0.000	0.000	0.000
311	A	223	PRO	0	-0.012	-0.110	30.381	0.008	0.008	0.000	0.000	0.000	0.000
312	A	224	GLN	0	0.130	0.006	33.518	0.004	0.004	0.000	0.000	0.000	0.000
313	A	224	GLN	0	-0.083	0.115	37.772	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	225	LYS	0	0.124	-0.080	36.428	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	225	LYS	1	0.846	1.062	37.338	0.109	0.109	0.000	0.000	0.000	0.000
316	A	226	GLN	0	-0.055	-0.104	37.564	0.001	0.001	0.000	0.000	0.000	0.000
317	A	226	GLN	0	0.022	0.009	40.368	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:56:TYR)