FMO DATABASE

FMODB ID: GY5K1

Calculation Name: 3DV8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DV8

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZWV4

Base Structure: X-ray

Registration Date: 2023-09-27

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2584724.047459
FMO2-HF: Nuclear repulsion	2496079.549766
FMO2-HF: Total energy	-88644.497693
FMO2-MP2: Total energy	-88898.492904

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
8.978	17.556	0.926	-3.306	-6.197	0.012

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.979

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	6	TYR	0	0.023	0.000	3.285	-7.695	-4.822	0.056	-1.401	-1.528	0.009
4	A	7	PHE	0	0.034	0.022	3.239	-5.533	-4.650	0.062	-0.247	-0.698	0.001
5	A	8	PRO	0	0.019	0.004	4.788	0.823	0.862	-0.001	-0.006	-0.031	0.000
6	A	9	LEU	0	0.037	0.023	7.579	-1.029	-1.029	0.000	0.000	0.000	0.000
7	A	10	TRP	0	0.025	0.002	3.109	-3.821	-0.979	0.785	-0.784	-2.843	-0.004
8	A	11	ASN	0	-0.067	-0.054	5.590	0.930	0.930	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.889	-0.925	8.342	19.376	19.376	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.088	-0.017	6.669	-1.212	-1.212	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.036	0.013	10.079	1.393	1.393	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.027	-0.011	9.906	2.135	2.135	0.000	0.000	0.000	0.000
13	A	16	ALA	0	-0.001	-0.002	10.103	1.971	1.971	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.037	0.012	10.579	1.204	1.204	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.938	0.982	5.874	-32.339	-32.339	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.932	0.970	6.272	-20.751	-20.751	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.008	0.009	8.331	0.493	0.493	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.019	0.002	6.097	-1.085	-1.085	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.024	-0.010	3.162	-7.412	-6.198	0.021	-0.748	-0.487	0.006
20	A	23	ASP	-1	-0.890	-0.956	5.702	33.161	33.201	-0.001	-0.001	-0.038	0.000
21	A	24	ASN	0	-0.105	-0.050	8.729	-4.040	-4.040	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.011	0.007	3.764	-2.358	-2.156	0.002	-0.037	-0.167	0.000
23	A	26	ILE	0	-0.015	0.012	8.354	-0.614	-0.614	0.000	0.000	0.000	0.000
24	A	27	THR	0	-0.017	-0.017	9.155	1.609	1.609	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.002	-0.012	10.738	-1.162	-1.162	0.000	0.000	0.000	0.000
26	A	29	HIS	0	-0.035	-0.010	13.132	-0.451	-0.451	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.030	-0.016	15.390	-0.895	-0.895	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.995	0.996	17.879	-12.874	-12.874	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.947	0.974	21.047	-11.632	-11.632	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.022	-0.014	22.761	-0.408	-0.408	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.068	-0.024	21.274	-0.403	-0.403	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.018	0.011	22.077	0.395	0.395	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.051	-0.038	16.346	0.125	0.125	0.000	0.000	0.000	0.000
34	A	37	HIS	0	-0.022	-0.008	19.523	0.805	0.805	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.007	0.007	21.384	-0.378	-0.378	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.046	0.019	24.937	-0.317	-0.317	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.029	-0.033	24.856	0.628	0.628	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.098	-0.029	26.698	-0.153	-0.153	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.880	-0.922	21.485	12.674	12.674	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.058	-0.039	20.369	-0.306	-0.306	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.035	0.030	16.390	0.436	0.436	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.060	0.010	14.131	0.531	0.531	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.044	0.012	11.177	-0.706	-0.706	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.007	0.001	10.769	1.243	1.243	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.027	0.000	4.243	-0.366	-0.237	0.001	-0.034	-0.097	0.000
46	A	49	VAL	0	0.032	0.014	8.441	1.017	1.017	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.926	0.981	6.819	-29.152	-29.152	0.000	0.000	0.000	0.000
48	A	51	SER	0	0.002	-0.018	8.515	-0.638	-0.638	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.000	-0.005	12.159	-0.214	-0.214	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.013	-0.026	15.479	0.007	0.007	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.009	0.004	14.867	-0.338	-0.338	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.811	0.911	18.692	-10.770	-10.770	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.025	0.011	20.213	0.052	0.052	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.059	-0.044	22.670	-0.426	-0.426	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.021	0.018	26.439	0.160	0.160	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.022	0.004	29.336	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.036	-0.009	32.274	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.854	-0.945	35.858	7.646	7.646	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-1.022	-1.000	37.918	6.985	6.985	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.033	-0.017	35.729	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.852	0.940	35.735	-7.587	-7.587	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.794	-0.902	30.725	9.703	9.703	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.025	-0.026	30.984	-0.274	-0.274	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.017	-0.035	25.237	0.181	0.181	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.058	-0.022	24.823	-0.201	-0.201	0.000	0.000	0.000	0.000
66	A	69	TYR	0	0.025	-0.002	18.921	0.140	0.140	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.783	0.887	20.733	-11.589	-11.589	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.056	-0.006	15.080	0.155	0.155	0.000	0.000	0.000	0.000
69	A	72	PHE	0	0.018	-0.003	15.727	-0.469	-0.469	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.788	-0.905	11.839	19.761	19.761	0.000	0.000	0.000	0.000
71	A	74	MET	0	-0.088	-0.054	8.755	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.826	-0.880	9.936	17.524	17.524	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.027	-0.007	8.817	1.951	1.951	0.000	0.000	0.000	0.000
74	A	77	CYS	0	-0.050	-0.015	11.658	-1.914	-1.914	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.046	0.010	13.704	0.684	0.684	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.025	-0.002	15.956	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	80	SER	0	0.090	0.046	15.218	-0.653	-0.653	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.037	-0.002	15.863	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.038	-0.023	17.953	-0.243	-0.243	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.079	-0.037	17.037	-0.434	-0.434	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.035	-0.015	19.278	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.935	0.964	23.414	-11.327	-11.327	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.020	0.006	27.027	-0.271	-0.271	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.016	0.019	22.950	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.067	-0.048	26.434	-0.165	-0.165	0.000	0.000	0.000	0.000
86	A	90	PHE	0	-0.001	0.006	24.662	-0.312	-0.312	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.865	-0.927	26.557	10.206	10.206	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.043	-0.026	22.559	-0.199	-0.199	0.000	0.000	0.000	0.000
89	A	93	THR	0	0.016	0.010	24.539	0.191	0.191	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.026	-0.017	18.236	0.084	0.084	0.000	0.000	0.000	0.000
91	A	95	GLU	-1	-0.824	-0.912	21.430	11.286	11.286	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.010	0.019	19.099	0.240	0.240	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.755	-0.864	20.426	11.287	11.287	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.761	0.856	19.577	-13.193	-13.193	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.871	-0.931	18.693	13.955	13.955	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.045	-0.030	13.469	0.179	0.179	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.899	-0.919	10.852	20.754	20.754	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.016	-0.026	10.202	0.784	0.784	0.000	0.000	0.000	0.000
99	A	103	TRP	0	0.023	0.012	4.406	1.647	2.003	0.001	-0.048	-0.308	0.000
100	A	104	ILE	0	-0.003	-0.006	8.162	-1.244	-1.244	0.000	0.000	0.000	0.000
101	A	105	ILE	0	-0.005	0.007	6.860	1.605	1.605	0.000	0.000	0.000	0.000
102	A	106	PRO	0	0.035	0.012	10.029	-1.660	-1.660	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.088	0.032	13.766	0.327	0.327	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.938	-0.972	16.185	16.684	16.684	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.003	0.002	12.018	-0.326	-0.326	0.000	0.000	0.000	0.000
106	A	110	TYR	0	-0.012	-0.019	10.702	0.498	0.498	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.937	0.964	13.895	-13.571	-13.571	0.000	0.000	0.000	0.000
108	A	112	GLY	0	-0.027	-0.014	17.434	-0.650	-0.650	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.014	0.006	11.284	-0.441	-0.441	0.000	0.000	0.000	0.000
110	A	114	MET	0	-0.037	-0.017	15.594	-0.666	-0.666	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.884	0.954	17.130	-13.418	-13.418	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.908	-0.952	18.522	13.887	13.887	0.000	0.000	0.000	0.000
113	A	117	SER	0	-0.046	-0.017	14.412	-0.413	-0.413	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.068	0.027	17.514	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	119	PRO	0	0.023	0.010	14.379	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.048	0.024	11.728	0.268	0.268	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.019	-0.002	14.227	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	122	ASN	0	0.015	-0.008	17.813	-0.321	-0.321	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.019	-0.003	10.743	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.018	-0.003	15.112	0.316	0.316	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.032	-0.013	16.435	-0.240	-0.240	0.000	0.000	0.000	0.000
122	A	126	GLU	-1	-0.870	-0.932	16.686	12.893	12.893	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.041	0.009	13.201	-0.211	-0.211	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.029	-0.029	16.911	-0.590	-0.590	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.028	0.011	20.198	-0.500	-0.500	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.003	0.007	18.092	-0.461	-0.461	0.000	0.000	0.000	0.000
127	A	131	ARG	1	0.875	0.959	15.064	-15.949	-15.949	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.055	-0.023	21.477	-0.532	-0.532	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.005	-0.033	23.883	-0.571	-0.571	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.877	-0.936	21.164	12.491	12.491	0.000	0.000	0.000	0.000
131	A	135	VAL	0	0.001	-0.018	24.747	-0.415	-0.415	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.048	-0.017	27.244	-0.528	-0.528	0.000	0.000	0.000	0.000
133	A	137	TRP	0	0.043	0.031	27.589	-0.350	-0.350	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.002	0.007	28.602	-0.358	-0.358	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.011	-0.005	30.584	-0.335	-0.335	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.931	-0.970	32.669	8.586	8.586	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.039	-0.022	31.807	-0.306	-0.306	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.050	-0.039	33.138	-0.259	-0.259	0.000	0.000	0.000	0.000
139	A	143	MET	0	-0.048	-0.009	36.330	-0.281	-0.281	0.000	0.000	0.000	0.000
140	A	144	TRP	0	0.004	0.005	37.362	-0.311	-0.311	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.809	0.914	35.859	-7.993	-7.993	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.011	-0.016	39.275	0.041	0.041	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.023	-0.007	38.369	0.121	0.121	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.791	-0.895	39.277	7.123	7.123	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.917	0.970	38.618	-6.919	-6.919	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.903	0.967	33.435	-8.188	-8.188	0.000	0.000	0.000	0.000
147	A	151	VAL	0	-0.007	0.003	34.605	0.237	0.237	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.015	-0.012	35.433	0.168	0.168	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.001	-0.009	31.589	0.134	0.134	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.023	0.021	28.750	0.133	0.133	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.039	-0.027	30.806	0.196	0.196	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.008	0.018	31.946	0.099	0.099	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.880	-0.929	25.028	11.217	11.217	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.855	-0.959	26.548	11.048	11.048	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.089	-0.048	27.615	0.159	0.159	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.042	-0.017	26.049	0.059	0.059	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.059	-0.016	22.018	0.294	0.294	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.895	-0.940	23.366	11.846	11.846	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.003	0.019	25.871	0.013	0.013	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.044	-0.031	27.043	-0.393	-0.393	0.000	0.000	0.000	0.000
161	A	165	ASN	0	-0.003	-0.005	30.551	0.147	0.147	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.939	-0.970	32.993	8.026	8.026	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.072	0.040	30.250	0.214	0.214	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.919	0.947	31.469	-9.288	-9.288	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.066	0.038	30.168	0.135	0.135	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.003	0.015	33.223	-0.216	-0.216	0.000	0.000	0.000	0.000
167	A	171	HIS	0	0.056	0.032	35.242	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.864	-0.950	36.051	7.803	7.803	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.033	0.021	30.085	0.119	0.119	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.002	0.010	32.082	0.121	0.121	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.066	-0.048	33.963	0.036	0.036	0.000	0.000	0.000	0.000
172	A	176	ASN	0	0.033	0.011	31.728	-0.266	-0.266	0.000	0.000	0.000	0.000
173	A	177	HIS	0	0.038	0.067	26.392	0.098	0.098	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.037	-0.018	30.942	0.042	0.042	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.086	0.063	33.724	-0.137	-0.137	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.101	-0.055	35.424	-0.338	-0.338	0.000	0.000	0.000	0.000
177	A	181	HIS	0	0.089	0.031	38.182	0.073	0.073	0.000	0.000	0.000	0.000
178	A	182	ARG	1	1.006	0.998	39.846	-7.079	-7.079	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.966	-0.981	40.804	6.403	6.403	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.004	-0.007	42.422	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.020	0.023	37.777	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.018	-0.058	40.970	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.903	0.956	43.266	-6.427	-6.427	0.000	0.000	0.000	0.000
184	A	188	MET	0	0.002	0.025	41.469	-0.139	-0.139	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.020	0.012	38.306	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	190	ARG	1	0.930	0.952	42.518	-6.510	-6.510	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.027	0.029	45.242	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.030	0.003	39.116	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	193	GLN	0	-0.029	-0.012	44.419	0.039	0.039	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.059	-0.026	45.813	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.931	-0.953	46.522	6.032	6.032	0.000	0.000	0.000	0.000
192	A	196	GLY	0	-0.018	-0.014	46.501	0.023	0.023	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.010	-0.002	41.511	0.100	0.100	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.000	-0.001	39.171	0.214	0.214	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.986	0.990	41.094	-7.322	-7.322	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.033	-0.010	40.883	0.195	0.195	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.037	-0.019	41.200	-0.167	-0.167	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.971	0.960	41.280	-6.785	-6.785	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.010	0.018	38.219	0.081	0.081	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.857	0.936	36.360	-7.741	-7.741	0.000	0.000	0.000	0.000
201	A	205	ILE	0	0.024	0.023	35.942	-0.299	-0.299	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.041	-0.018	36.224	0.144	0.144	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.029	0.006	34.832	-0.262	-0.262	0.000	0.000	0.000	0.000
204	A	208	LEU	0	-0.067	-0.031	37.860	0.035	0.035	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.826	-0.924	40.964	7.068	7.068	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.044	0.008	34.701	0.024	0.024	0.000	0.000	0.000	0.000
207	A	211	LYS	1	1.004	1.014	37.386	-6.877	-6.877	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.896	0.937	39.454	-6.594	-6.594	0.000	0.000	0.000	0.000
209	A	213	LEU	0	0.006	0.016	36.829	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.854	-0.927	33.741	8.645	8.645	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.066	-0.046	37.290	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	216	LEU	0	0.002	0.024	40.222	-0.100	-0.100	0.000	0.000	0.000	0.000
213	A	217	GLN	0	0.018	0.007	31.799	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.893	0.952	32.604	-8.547	-8.547	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.042	-0.029	38.385	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)