FMO DATABASE

FMODB ID: 9L8M2

Calculation Name: 3TIP-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3TIP

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G2B2

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	OptAll
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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-802161.842393
FMO2-HF: Nuclear repulsion	752033.107274
FMO2-HF: Total energy	-50128.735119
FMO2-MP2: Total energy	-50276.862159

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:498:GLY)

Summations of interaction energy for fragment #1(A:498: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.
-1.636	0.159	0.044	-0.897	-0.943	0.003

Interaction energy analysis for fragmet #1(A:498:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.025

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	500	HIS	0	0.183	0.050	3.893	-0.539	0.588	-0.004	-0.597	-0.527	0.002
4	A	500	HIS	0	-0.128	0.086	6.089	-0.179	-0.179	0.000	0.000	0.000	0.000
5	A	501	MET	0	0.089	-0.103	6.403	0.550	0.550	0.000	0.000	0.000	0.000
6	A	501	MET	0	-0.108	0.100	7.193	0.048	0.048	0.000	0.000	0.000	0.000
7	A	502	ILE	0	0.051	-0.115	9.046	0.045	0.045	0.000	0.000	0.000	0.000
8	A	502	ILE	0	-0.100	0.103	11.226	0.018	0.018	0.000	0.000	0.000	0.000
9	A	503	ALA	0	0.126	-0.093	12.415	0.088	0.088	0.000	0.000	0.000	0.000
10	A	503	ALA	0	-0.044	0.124	14.795	0.009	0.009	0.000	0.000	0.000	0.000
11	A	504	PRO	0	-0.094	-0.134	15.092	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	505	GLY	0	0.085	0.045	18.197	0.012	0.012	0.000	0.000	0.000	0.000
13	A	506	HIS	0	0.088	-0.001	21.578	0.005	0.005	0.000	0.000	0.000	0.000
14	A	506	HIS	1	0.761	0.994	24.445	0.213	0.213	0.000	0.000	0.000	0.000
15	A	507	ARG	0	0.086	-0.065	24.944	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	507	ARG	1	0.717	0.968	26.206	0.225	0.225	0.000	0.000	0.000	0.000
17	A	508	ASP	0	0.073	-0.090	28.302	0.000	0.000	0.000	0.000	0.000	0.000
18	A	508	ASP	-1	-0.876	-0.809	30.623	-0.174	-0.174	0.000	0.000	0.000	0.000
19	A	509	GLU	0	0.056	-0.139	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	509	GLU	-1	-0.855	-0.771	30.891	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	510	PHE	0	0.141	-0.083	34.249	0.003	0.003	0.000	0.000	0.000	0.000
22	A	510	PHE	0	-0.067	0.096	38.954	0.001	0.001	0.000	0.000	0.000	0.000
23	A	511	ASP	0	0.053	-0.112	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	511	ASP	-1	-0.857	-0.778	36.152	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	512	PRO	0	-0.030	-0.116	38.323	0.005	0.005	0.000	0.000	0.000	0.000
26	A	513	LYS	0	-0.020	-0.020	40.214	0.006	0.006	0.000	0.000	0.000	0.000
27	A	513	LYS	1	0.823	1.022	39.578	0.076	0.076	0.000	0.000	0.000	0.000
28	A	514	LEU	0	0.092	-0.082	38.854	0.004	0.004	0.000	0.000	0.000	0.000
29	A	514	LEU	0	-0.034	0.121	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	515	PRO	0	0.008	-0.093	39.807	0.002	0.002	0.000	0.000	0.000	0.000
31	A	516	THR	0	0.082	0.011	42.037	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	516	THR	0	-0.075	0.060	46.251	0.002	0.002	0.000	0.000	0.000	0.000
33	A	517	GLY	0	-0.096	-0.122	42.914	0.004	0.004	0.000	0.000	0.000	0.000
34	A	518	GLU	0	0.050	-0.012	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	518	GLU	-1	-0.967	-0.833	38.488	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	519	LYS	0	0.044	-0.093	35.555	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	519	LYS	1	0.777	0.994	32.245	0.118	0.118	0.000	0.000	0.000	0.000
38	A	520	GLU	0	0.114	-0.123	32.860	0.008	0.008	0.000	0.000	0.000	0.000
39	A	520	GLU	-1	-0.997	-0.836	30.911	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	521	GLU	0	0.081	-0.092	29.179	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	521	GLU	-1	-0.893	-0.782	28.424	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	522	VAL	0	0.068	-0.123	26.953	0.005	0.005	0.000	0.000	0.000	0.000
43	A	522	VAL	0	-0.069	0.132	25.457	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	523	PRO	0	-0.024	-0.118	21.877	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	524	GLY	0	0.074	0.040	20.638	0.000	0.000	0.000	0.000	0.000	0.000
46	A	525	LYS	0	0.066	-0.015	17.488	0.013	0.013	0.000	0.000	0.000	0.000
47	A	525	LYS	1	0.799	1.050	16.697	0.330	0.330	0.000	0.000	0.000	0.000
48	A	526	PRO	0	0.019	-0.079	12.503	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	527	GLY	0	0.032	0.012	13.543	0.065	0.065	0.000	0.000	0.000	0.000
50	A	528	ILE	0	0.048	-0.011	9.565	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	528	ILE	0	-0.084	0.079	7.738	0.056	0.056	0.000	0.000	0.000	0.000
52	A	529	LYS	0	0.114	-0.075	8.854	0.337	0.337	0.000	0.000	0.000	0.000
53	A	529	LYS	1	0.762	1.030	8.841	1.964	1.964	0.000	0.000	0.000	0.000
54	A	530	ASN	0	0.152	-0.095	6.783	-1.018	-1.018	0.000	0.000	0.000	0.000
55	A	530	ASN	0	-0.119	0.080	6.732	-0.274	-0.274	0.000	0.000	0.000	0.000
56	A	531	PRO	0	-0.075	-0.135	2.899	0.600	1.126	0.048	-0.215	-0.359	0.001
57	A	532	GLU	0	0.028	-0.030	5.859	0.555	0.555	0.000	0.000	0.000	0.000
58	A	532	GLU	-1	-0.924	-0.822	4.060	-3.892	-3.750	0.000	-0.085	-0.057	0.000
59	A	533	THR	0	-0.061	-0.117	7.545	0.327	0.327	0.000	0.000	0.000	0.000
60	A	533	THR	0	-0.037	0.055	10.255	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	534	GLY	0	0.009	-0.096	9.884	0.165	0.165	0.000	0.000	0.000	0.000
62	A	535	ASP	0	0.085	-0.008	11.608	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	535	ASP	-1	-0.866	-0.763	12.039	-0.805	-0.805	0.000	0.000	0.000	0.000
64	A	536	VAL	0	0.103	-0.101	11.433	-0.309	-0.309	0.000	0.000	0.000	0.000
65	A	536	VAL	0	-0.102	0.109	13.964	0.015	0.015	0.000	0.000	0.000	0.000
66	A	537	VAL	0	0.123	-0.080	11.090	0.185	0.185	0.000	0.000	0.000	0.000
67	A	537	VAL	0	-0.108	0.082	9.319	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	538	ARG	0	0.084	-0.102	12.485	0.147	0.147	0.000	0.000	0.000	0.000
69	A	538	ARG	1	0.754	1.020	12.576	0.645	0.645	0.000	0.000	0.000	0.000
70	A	539	PRO	0	0.012	-0.076	14.010	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	540	PRO	0	0.020	-0.004	15.912	0.002	0.002	0.000	0.000	0.000	0.000
72	A	541	VAL	0	0.034	-0.001	17.193	0.028	0.028	0.000	0.000	0.000	0.000
73	A	541	VAL	0	-0.112	0.058	19.492	0.007	0.007	0.000	0.000	0.000	0.000
74	A	542	ASP	0	0.083	-0.124	20.340	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	542	ASP	-1	-0.899	-0.802	23.188	-0.319	-0.319	0.000	0.000	0.000	0.000
76	A	543	SER	0	0.069	-0.051	22.602	0.011	0.011	0.000	0.000	0.000	0.000
77	A	543	SER	0	-0.061	0.067	22.594	0.010	0.010	0.000	0.000	0.000	0.000
78	A	544	VAL	0	-0.004	-0.130	23.844	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	544	VAL	0	-0.089	0.097	26.153	0.000	0.000	0.000	0.000	0.000	0.000
80	A	545	THR	0	0.031	-0.077	27.634	0.007	0.007	0.000	0.000	0.000	0.000
81	A	545	THR	0	-0.078	0.054	29.755	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	546	LYS	0	0.032	-0.103	30.518	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	546	LYS	1	0.810	1.026	31.524	0.133	0.133	0.000	0.000	0.000	0.000
84	A	547	TYR	0	0.088	-0.101	33.622	0.005	0.005	0.000	0.000	0.000	0.000
85	A	547	TYR	0	-0.142	0.065	32.756	0.004	0.004	0.000	0.000	0.000	0.000
86	A	548	GLY	0	0.066	-0.069	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	549	PRO	0	-0.056	-0.017	40.204	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	550	VAL	0	0.095	0.015	43.669	0.003	0.003	0.000	0.000	0.000	0.000
89	A	550	VAL	0	-0.050	0.117	42.590	0.000	0.000	0.000	0.000	0.000	0.000
90	A	551	LYS	0	0.119	-0.095	45.123	0.000	0.000	0.000	0.000	0.000	0.000
91	A	551	LYS	1	0.882	1.061	48.490	0.050	0.050	0.000	0.000	0.000	0.000
92	A	552	GLY	0	-0.050	-0.116	48.596	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	553	ASP	0	0.047	-0.025	50.880	0.002	0.002	0.000	0.000	0.000	0.000
94	A	553	ASP	-1	-0.889	-0.802	52.789	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	554	SER	0	0.008	-0.073	54.257	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	554	SER	0	-0.008	0.073	56.024	0.001	0.001	0.000	0.000	0.000	0.000
97	A	555	ILE	0	0.094	-0.065	57.109	0.001	0.001	0.000	0.000	0.000	0.000
98	A	555	ILE	0	-0.094	0.076	57.020	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	556	VAL	0	0.041	-0.097	59.517	0.000	0.000	0.000	0.000	0.000	0.000
100	A	556	VAL	0	-0.112	0.074	60.953	0.000	0.000	0.000	0.000	0.000	0.000
101	A	557	GLU	0	0.122	-0.069	62.951	0.000	0.000	0.000	0.000	0.000	0.000
102	A	557	GLU	-1	-0.989	-0.870	63.915	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	558	LYS	0	0.020	-0.136	65.887	0.001	0.001	0.000	0.000	0.000	0.000
104	A	558	LYS	1	0.748	0.981	68.103	0.032	0.032	0.000	0.000	0.000	0.000
105	A	559	GLU	0	0.044	-0.106	69.590	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	559	GLU	-1	-0.897	-0.822	70.704	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	560	GLU	0	0.084	-0.089	72.805	0.000	0.000	0.000	0.000	0.000	0.000
108	A	560	GLU	-1	-0.886	-0.789	76.677	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	561	ILE	0	0.036	-0.141	76.401	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	561	ILE	0	-0.089	0.134	76.061	0.000	0.000	0.000	0.000	0.000	0.000
111	A	562	PRO	0	0.011	-0.105	78.746	0.001	0.001	0.000	0.000	0.000	0.000
112	A	563	PHE	0	0.114	0.025	82.267	0.000	0.000	0.000	0.000	0.000	0.000
113	A	563	PHE	0	-0.099	0.085	84.636	0.000	0.000	0.000	0.000	0.000	0.000
114	A	564	GLU	0	0.030	-0.116	85.416	0.000	0.000	0.000	0.000	0.000	0.000
115	A	564	GLU	-1	-0.949	-0.835	86.458	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	565	LYS	0	0.072	-0.101	88.618	0.000	0.000	0.000	0.000	0.000	0.000
117	A	565	LYS	1	0.713	0.961	91.205	0.019	0.019	0.000	0.000	0.000	0.000
118	A	566	GLU	0	0.118	-0.103	92.396	0.000	0.000	0.000	0.000	0.000	0.000
119	A	566	GLU	-1	-0.863	-0.781	90.556	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	567	ARG	0	0.068	-0.107	94.250	0.000	0.000	0.000	0.000	0.000	0.000
121	A	567	ARG	1	0.731	0.958	97.730	0.016	0.016	0.000	0.000	0.000	0.000
122	A	568	LYS	0	0.066	-0.089	98.072	0.000	0.000	0.000	0.000	0.000	0.000
123	A	568	LYS	1	0.742	1.015	98.228	0.015	0.015	0.000	0.000	0.000	0.000
124	A	569	PHE	0	0.167	-0.081	100.050	0.000	0.000	0.000	0.000	0.000	0.000
125	A	569	PHE	0	-0.082	0.096	104.084	0.000	0.000	0.000	0.000	0.000	0.000
126	A	570	ASN	0	0.068	-0.101	103.251	0.000	0.000	0.000	0.000	0.000	0.000
127	A	570	ASN	0	-0.142	0.051	102.902	0.000	0.000	0.000	0.000	0.000	0.000
128	A	571	PRO	0	-0.037	-0.121	105.320	0.000	0.000	0.000	0.000	0.000	0.000
129	A	572	ASP	0	0.118	0.020	107.943	0.000	0.000	0.000	0.000	0.000	0.000
130	A	572	ASP	-1	-0.982	-0.859	107.409	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	573	LEU	0	-0.013	-0.133	107.301	0.000	0.000	0.000	0.000	0.000	0.000
132	A	573	LEU	0	-0.094	0.110	103.901	0.000	0.000	0.000	0.000	0.000	0.000
133	A	574	ALA	0	0.155	-0.086	108.490	0.000	0.000	0.000	0.000	0.000	0.000
134	A	574	ALA	0	-0.091	0.107	111.220	0.000	0.000	0.000	0.000	0.000	0.000
135	A	575	PRO	0	-0.018	-0.107	110.650	0.000	0.000	0.000	0.000	0.000	0.000
136	A	576	GLY	0	0.004	0.009	111.065	0.000	0.000	0.000	0.000	0.000	0.000
137	A	577	THR	0	-0.048	0.007	108.660	0.000	0.000	0.000	0.000	0.000	0.000
138	A	577	THR	0	-0.093	0.024	108.385	0.000	0.000	0.000	0.000	0.000	0.000
139	A	578	GLU	0	0.111	-0.105	104.243	0.000	0.000	0.000	0.000	0.000	0.000
140	A	578	GLU	-1	-0.841	-0.734	103.121	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	579	LYS	0	0.067	-0.097	102.071	0.000	0.000	0.000	0.000	0.000	0.000
142	A	579	LYS	1	0.840	1.047	100.998	0.014	0.014	0.000	0.000	0.000	0.000
143	A	580	VAL	0	0.083	-0.115	97.250	0.000	0.000	0.000	0.000	0.000	0.000
144	A	580	VAL	0	-0.054	0.153	95.128	0.000	0.000	0.000	0.000	0.000	0.000
145	A	581	THR	0	-0.050	-0.099	97.547	0.000	0.000	0.000	0.000	0.000	0.000
146	A	581	THR	0	-0.054	0.041	97.877	0.000	0.000	0.000	0.000	0.000	0.000
147	A	582	ARG	0	0.119	-0.090	93.209	0.000	0.000	0.000	0.000	0.000	0.000
148	A	582	ARG	1	0.670	0.967	90.441	0.018	0.018	0.000	0.000	0.000	0.000
149	A	583	GLU	0	0.078	-0.112	91.914	0.000	0.000	0.000	0.000	0.000	0.000
150	A	583	GLU	-1	-0.963	-0.841	91.253	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	584	GLY	0	0.005	-0.083	89.043	0.000	0.000	0.000	0.000	0.000	0.000
152	A	585	GLN	0	-0.019	-0.049	85.191	0.000	0.000	0.000	0.000	0.000	0.000
153	A	585	GLN	0	-0.025	0.110	84.250	0.000	0.000	0.000	0.000	0.000	0.000
154	A	586	LYS	0	0.070	-0.070	81.536	0.000	0.000	0.000	0.000	0.000	0.000
155	A	586	LYS	1	0.763	0.984	80.634	0.026	0.026	0.000	0.000	0.000	0.000
156	A	587	GLY	0	0.014	-0.091	79.466	0.001	0.001	0.000	0.000	0.000	0.000
157	A	588	GLU	0	0.035	-0.033	75.465	0.000	0.000	0.000	0.000	0.000	0.000
158	A	588	GLU	-1	-0.873	-0.761	72.595	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	589	LYS	0	0.004	-0.093	72.712	0.001	0.001	0.000	0.000	0.000	0.000
160	A	589	LYS	1	0.754	1.000	71.106	0.031	0.031	0.000	0.000	0.000	0.000
161	A	590	THR	0	0.044	-0.081	68.450	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	590	THR	0	-0.038	0.060	66.323	0.000	0.000	0.000	0.000	0.000	0.000
163	A	591	ILE	0	0.061	-0.100	66.429	0.001	0.001	0.000	0.000	0.000	0.000
164	A	591	ILE	0	-0.082	0.117	65.360	0.000	0.000	0.000	0.000	0.000	0.000
165	A	592	THR	0	0.047	-0.086	62.561	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	592	THR	0	-0.053	0.063	60.591	0.000	0.000	0.000	0.000	0.000	0.000
167	A	593	THR	0	-0.023	-0.076	59.833	0.001	0.001	0.000	0.000	0.000	0.000
168	A	593	THR	0	-0.077	0.089	58.082	0.000	0.000	0.000	0.000	0.000	0.000
169	A	594	PRO	0	0.040	-0.100	55.030	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	595	THR	0	0.011	0.010	53.314	0.000	0.000	0.000	0.000	0.000	0.000
171	A	595	THR	0	-0.031	0.047	52.962	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	596	LEU	0	0.089	-0.085	48.992	0.001	0.001	0.000	0.000	0.000	0.000
173	A	596	LEU	0	-0.057	0.105	47.905	0.000	0.000	0.000	0.000	0.000	0.000
174	A	597	LYS	0	0.058	-0.114	47.072	0.000	0.000	0.000	0.000	0.000	0.000
175	A	597	LYS	1	0.855	1.064	46.675	0.066	0.066	0.000	0.000	0.000	0.000
176	A	598	ASN	0	0.149	-0.073	43.120	0.000	0.000	0.000	0.000	0.000	0.000
177	A	598	ASN	0	-0.059	0.118	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	599	PRO	0	-0.043	-0.113	39.661	0.000	0.000	0.000	0.000	0.000	0.000
179	A	600	LEU	0	0.086	0.001	38.900	0.001	0.001	0.000	0.000	0.000	0.000
180	A	600	LEU	0	-0.105	0.091	35.724	0.000	0.000	0.000	0.000	0.000	0.000
181	A	601	THR	0	-0.069	-0.109	39.841	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	601	THR	0	-0.049	0.023	41.618	0.000	0.000	0.000	0.000	0.000	0.000
183	A	602	GLY	0	-0.009	-0.095	43.194	0.003	0.003	0.000	0.000	0.000	0.000
184	A	603	GLU	0	0.077	-0.051	45.967	0.006	0.006	0.000	0.000	0.000	0.000
185	A	603	GLU	-1	-0.899	-0.755	45.563	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	604	ILE	0	0.078	-0.082	47.430	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	604	ILE	0	-0.096	0.082	51.449	0.001	0.001	0.000	0.000	0.000	0.000
188	A	605	ILE	0	0.009	-0.110	47.195	0.001	0.001	0.000	0.000	0.000	0.000
189	A	605	ILE	0	-0.113	0.096	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	606	SER	0	-0.006	-0.116	48.726	0.000	0.000	0.000	0.000	0.000	0.000
191	A	606	SER	0	0.001	0.085	49.387	0.001	0.001	0.000	0.000	0.000	0.000
192	A	607	LYS	0	0.011	-0.109	51.435	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	607	LYS	1	0.922	1.074	54.667	0.054	0.054	0.000	0.000	0.000	0.000
194	A	608	GLY	0	0.001	-0.081	54.784	0.000	0.000	0.000	0.000	0.000	0.000
195	A	609	GLU	0	0.098	-0.012	56.794	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	609	GLU	-1	-0.982	-0.851	59.423	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	610	SER	0	0.004	-0.105	60.497	0.000	0.000	0.000	0.000	0.000	0.000
198	A	610	SER	0	-0.030	0.073	62.307	0.000	0.000	0.000	0.000	0.000	0.000
199	A	611	LYS	0	0.103	-0.070	63.001	0.001	0.001	0.000	0.000	0.000	0.000
200	A	611	LYS	1	0.685	0.978	63.181	0.032	0.032	0.000	0.000	0.000	0.000
201	A	612	GLU	0	0.104	-0.114	64.781	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	612	GLU	-1	-0.881	-0.791	68.575	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	613	GLU	0	0.075	-0.107	68.341	0.000	0.000	0.000	0.000	0.000	0.000
204	A	613	GLU	-1	-0.953	-0.829	68.251	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	614	ILE	0	0.042	-0.094	70.220	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	614	ILE	0	-0.062	0.123	73.795	0.000	0.000	0.000	0.000	0.000	0.000
207	A	615	THR	0	0.020	-0.067	72.465	0.001	0.001	0.000	0.000	0.000	0.000
208	A	615	THR	0	-0.035	0.041	70.613	0.000	0.000	0.000	0.000	0.000	0.000
209	A	616	LYS	0	0.150	-0.087	73.401	0.001	0.001	0.000	0.000	0.000	0.000
210	A	616	LYS	1	0.722	0.997	76.968	0.023	0.023	0.000	0.000	0.000	0.000
211	A	617	ASP	0	0.065	-0.085	77.194	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	617	ASP	-1	-0.915	-0.824	79.221	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	618	PRO	0	-0.049	-0.128	79.812	0.000	0.000	0.000	0.000	0.000	0.000
214	A	619	ILE	0	0.091	-0.005	82.428	0.000	0.000	0.000	0.000	0.000	0.000
215	A	619	ILE	0	-0.130	0.089	84.444	0.000	0.000	0.000	0.000	0.000	0.000
216	A	620	ASN	0	0.129	-0.083	86.049	0.000	0.000	0.000	0.000	0.000	0.000
217	A	620	ASN	0	-0.116	0.077	86.929	0.000	0.000	0.000	0.000	0.000	0.000
218	A	621	GLU	0	0.202	-0.057	88.523	0.000	0.000	0.000	0.000	0.000	0.000
219	A	621	GLU	-1	-0.925	-0.783	91.162	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	622	LEU	0	0.046	-0.130	91.693	0.000	0.000	0.000	0.000	0.000	0.000
221	A	622	LEU	0	-0.134	0.107	93.873	0.000	0.000	0.000	0.000	0.000	0.000
222	A	623	THR	0	0.021	-0.088	94.923	0.000	0.000	0.000	0.000	0.000	0.000
223	A	623	THR	0	-0.004	0.088	97.146	0.000	0.000	0.000	0.000	0.000	0.000
224	A	624	GLU	0	0.063	-0.112	98.417	0.000	0.000	0.000	0.000	0.000	0.000
225	A	624	GLU	-1	-0.862	-0.757	99.259	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	625	TYR	0	0.046	-0.111	101.318	0.000	0.000	0.000	0.000	0.000	0.000
227	A	625	TYR	0	-0.067	0.104	101.704	0.000	0.000	0.000	0.000	0.000	0.000
228	A	626	GLY	0	0.069	-0.072	104.819	0.000	0.000	0.000	0.000	0.000	0.000
229	A	627	PRO	0	-0.041	-0.027	108.363	0.000	0.000	0.000	0.000	0.000	0.000
230	A	628	GLU	0	0.113	-0.013	111.028	0.000	0.000	0.000	0.000	0.000	0.000
231	A	628	GLU	-1	-1.001	-0.836	109.368	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	629	THR	0	-0.125	-0.166	111.822	0.000	0.000	0.000	0.000	0.000	0.000
233	A	629	THR	0	0.050	0.052	115.412	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:498:GLY)