FMO DATABASE

FMODB ID: 66Z8Z

Calculation Name: 1C8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C8B

Chain ID: A

ChEMBL ID:

UniProt ID: P22321

Base Structure: X-ray

Registration Date: 2023-03-13

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4526779.054166
FMO2-HF: Nuclear repulsion	4403150.198773
FMO2-HF: Total energy	-123628.855393
FMO2-MP2: Total energy	-123988.345207

3D Structure

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:401:MET)

Summations of interaction energy for fragment #1(A:401:MET)

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.
-16.401	-22.138	16.539	-4.815	-5.987	0.037

Interaction energy analysis for fragmet #1(A:401:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.020

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	403	LYS	1	0.850	0.911	2.136	-17.366	-23.103	16.539	-4.815	-5.987	0.037
4	A	404	GLU	-1	-0.883	-0.951	5.422	-1.552	-1.552	0.000	0.000	0.000	0.000
5	A	405	LEU	0	-0.049	-0.021	8.700	0.472	0.472	0.000	0.000	0.000	0.000
6	A	406	ASP	-1	-0.912	-0.946	11.518	1.097	1.097	0.000	0.000	0.000	0.000
7	A	407	LEU	0	-0.033	-0.008	13.205	-0.115	-0.115	0.000	0.000	0.000	0.000
8	A	408	SER	0	-0.034	-0.024	17.039	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	409	GLN	0	-0.037	-0.026	19.605	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	410	TYR	0	0.008	0.004	23.194	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	411	SER	0	0.056	0.017	25.376	0.015	0.015	0.000	0.000	0.000	0.000
12	A	412	VAL	0	-0.026	-0.022	27.651	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	413	ARG	1	0.846	0.903	31.425	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	414	THR	0	0.012	0.005	33.357	0.007	0.007	0.000	0.000	0.000	0.000
15	A	415	ASP	-1	-0.871	-0.902	34.698	0.069	0.069	0.000	0.000	0.000	0.000
16	A	416	LEU	0	0.082	0.044	37.856	0.007	0.007	0.000	0.000	0.000	0.000
17	A	417	ALA	0	0.012	0.004	40.966	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	418	VAL	0	0.061	0.036	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	419	GLU	-1	-0.726	-0.823	40.450	0.051	0.051	0.000	0.000	0.000	0.000
20	A	420	ALA	0	0.010	-0.002	41.636	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	421	LYS	1	0.816	0.911	42.604	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	422	ASP	-1	-0.898	-0.959	43.513	0.027	0.027	0.000	0.000	0.000	0.000
23	A	423	ILE	0	-0.034	-0.022	37.612	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	424	ALA	0	-0.009	-0.007	41.406	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	425	LEU	0	-0.062	-0.013	43.500	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	426	GLU	-1	-0.884	-0.910	39.052	0.011	0.011	0.000	0.000	0.000	0.000
27	A	427	ASN	0	-0.081	-0.034	39.046	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	428	GLN	0	0.000	0.002	42.375	0.000	0.000	0.000	0.000	0.000	0.000
29	A	429	PRO	0	0.038	0.030	45.036	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	430	LYS	1	0.938	0.970	48.051	0.006	0.006	0.000	0.000	0.000	0.000
31	A	440	VAL	0	-0.018	-0.031	51.483	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	441	ILE	0	0.049	0.044	51.165	0.002	0.002	0.000	0.000	0.000	0.000
33	A	442	VAL	0	0.013	-0.003	47.908	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	443	LYS	1	0.865	0.916	50.491	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	444	GLU	-1	-0.797	-0.919	47.999	0.045	0.045	0.000	0.000	0.000	0.000
36	A	445	LYS	1	0.782	0.877	51.920	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	446	GLU	-1	-0.799	-0.899	50.965	0.035	0.035	0.000	0.000	0.000	0.000
38	A	447	GLU	-1	-0.954	-0.972	53.980	0.031	0.031	0.000	0.000	0.000	0.000
39	A	448	GLN	0	-0.015	0.013	52.730	0.001	0.001	0.000	0.000	0.000	0.000
40	A	449	GLY	0	0.005	0.015	56.187	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	450	VAL	0	-0.021	-0.016	56.811	0.001	0.001	0.000	0.000	0.000	0.000
42	A	451	LYS	1	0.816	0.883	58.160	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	452	ILE	0	0.046	0.044	58.517	0.001	0.001	0.000	0.000	0.000	0.000
44	A	453	SER	0	-0.062	-0.047	55.948	0.000	0.000	0.000	0.000	0.000	0.000
45	A	454	MET	0	0.003	0.050	51.703	0.000	0.000	0.000	0.000	0.000	0.000
46	A	455	VAL	0	-0.025	-0.014	52.569	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	456	GLU	-1	-0.712	-0.849	52.916	0.042	0.042	0.000	0.000	0.000	0.000
48	A	457	ILE	0	-0.013	-0.022	49.687	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	458	THR	0	0.008	0.004	52.491	0.005	0.005	0.000	0.000	0.000	0.000
50	A	459	GLU	-1	-0.810	-0.897	48.167	0.050	0.050	0.000	0.000	0.000	0.000
51	A	460	GLU	-1	-0.807	-0.865	51.684	0.046	0.046	0.000	0.000	0.000	0.000
52	A	461	GLY	0	0.068	0.021	49.749	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	462	ALA	0	-0.010	-0.014	50.815	0.002	0.002	0.000	0.000	0.000	0.000
54	A	463	GLU	-1	-0.722	-0.893	48.933	0.064	0.064	0.000	0.000	0.000	0.000
55	A	464	ALA	0	-0.102	-0.051	48.941	0.001	0.001	0.000	0.000	0.000	0.000
56	A	465	ILE	0	0.031	0.052	47.735	0.000	0.000	0.000	0.000	0.000	0.000
57	A	466	GLY	0	0.069	0.044	45.816	0.001	0.001	0.000	0.000	0.000	0.000
58	A	467	LYS	1	0.690	0.825	44.007	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	468	LYS	1	0.778	0.887	43.385	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	469	LYS	1	0.829	0.903	41.994	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	470	GLY	0	0.067	0.037	40.867	0.003	0.003	0.000	0.000	0.000	0.000
62	A	471	ARG	1	0.832	0.913	34.970	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	472	TYR	0	0.011	0.002	42.163	0.007	0.007	0.000	0.000	0.000	0.000
64	A	473	VAL	0	-0.095	-0.022	45.010	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	474	THR	0	0.045	0.040	48.755	0.001	0.001	0.000	0.000	0.000	0.000
66	A	475	LEU	0	-0.010	0.011	51.085	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	476	GLU	-1	-0.802	-0.917	45.790	0.075	0.075	0.000	0.000	0.000	0.000
68	A	477	SER	0	0.001	0.004	49.723	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	478	VAL	0	-0.019	-0.023	47.069	0.004	0.004	0.000	0.000	0.000	0.000
70	A	479	GLY	0	0.034	0.014	49.717	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	480	ILE	0	-0.091	-0.050	46.812	0.003	0.003	0.000	0.000	0.000	0.000
72	A	481	ARG	1	0.847	0.880	49.133	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	482	GLU	-1	-0.815	-0.890	47.981	0.036	0.036	0.000	0.000	0.000	0.000
74	A	483	GLN	0	-0.004	-0.017	46.096	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	484	ASP	-1	-0.917	-0.969	44.761	0.049	0.049	0.000	0.000	0.000	0.000
76	A	485	THR	0	-0.069	-0.045	46.902	0.001	0.001	0.000	0.000	0.000	0.000
77	A	486	GLU	-1	-0.706	-0.837	49.822	0.045	0.045	0.000	0.000	0.000	0.000
78	A	487	LYS	1	0.756	0.870	52.164	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	488	GLN	0	-0.100	-0.042	52.452	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	489	GLU	-1	-0.832	-0.919	50.114	0.051	0.051	0.000	0.000	0.000	0.000
81	A	490	GLU	-1	-0.863	-0.941	52.906	0.046	0.046	0.000	0.000	0.000	0.000
82	A	491	ALA	0	0.017	0.009	55.312	0.000	0.000	0.000	0.000	0.000	0.000
83	A	492	MET	0	-0.044	-0.020	48.490	0.000	0.000	0.000	0.000	0.000	0.000
84	A	493	GLU	-1	-0.918	-0.961	53.664	0.061	0.061	0.000	0.000	0.000	0.000
85	A	494	GLU	-1	-0.883	-0.929	54.512	0.040	0.040	0.000	0.000	0.000	0.000
86	A	495	VAL	0	-0.062	-0.041	56.194	0.000	0.000	0.000	0.000	0.000	0.000
87	A	496	PHE	0	-0.059	-0.023	50.827	0.001	0.001	0.000	0.000	0.000	0.000
88	A	497	ALA	0	0.048	0.021	54.475	0.002	0.002	0.000	0.000	0.000	0.000
89	A	498	LYS	1	0.732	0.844	56.892	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	499	GLU	-1	-0.872	-0.941	55.293	0.045	0.045	0.000	0.000	0.000	0.000
91	A	500	LEU	0	0.014	0.020	52.240	0.001	0.001	0.000	0.000	0.000	0.000
92	A	501	ASN	0	0.002	0.017	55.675	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	502	PHE	0	0.000	-0.015	59.016	0.000	0.000	0.000	0.000	0.000	0.000
94	A	503	PHE	0	-0.006	-0.006	52.271	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	504	ILE	0	0.014	0.010	54.858	0.001	0.001	0.000	0.000	0.000	0.000
96	A	505	LYS	1	0.814	0.894	57.534	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	506	SER	0	0.013	0.027	58.570	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	507	LEU	0	-0.085	-0.032	53.413	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	508	ASN	0	-0.159	-0.097	58.023	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	509	ILE	0	-0.004	0.018	55.635	0.002	0.002	0.000	0.000	0.000	0.000
101	A	510	PRO	0	-0.034	-0.026	60.222	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	511	ASP	-1	-0.774	-0.891	61.637	0.052	0.052	0.000	0.000	0.000	0.000
103	A	512	ASP	-1	-0.890	-0.943	62.330	0.058	0.058	0.000	0.000	0.000	0.000
104	A	513	ALA	0	-0.058	-0.015	59.246	0.000	0.000	0.000	0.000	0.000	0.000
105	A	514	SER	0	-0.004	-0.033	56.988	0.002	0.002	0.000	0.000	0.000	0.000
106	A	515	CYS	0	-0.003	0.004	53.775	0.002	0.002	0.000	0.000	0.000	0.000
107	A	516	LEU	0	-0.028	-0.025	47.611	0.002	0.002	0.000	0.000	0.000	0.000
108	A	517	VAL	0	0.061	0.025	47.640	0.001	0.001	0.000	0.000	0.000	0.000
109	A	518	VAL	0	-0.048	-0.013	42.780	0.005	0.005	0.000	0.000	0.000	0.000
110	A	519	GLY	0	0.067	0.024	43.110	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	520	LEU	0	-0.080	-0.049	38.473	0.012	0.012	0.000	0.000	0.000	0.000
112	A	521	GLY	0	0.067	0.026	36.060	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	522	ASN	0	-0.111	-0.065	31.704	0.008	0.008	0.000	0.000	0.000	0.000
114	A	523	LEU	0	0.057	0.013	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	524	SER	0	-0.095	-0.031	30.845	0.000	0.000	0.000	0.000	0.000	0.000
116	A	525	VAL	0	0.008	0.007	28.752	0.000	0.000	0.000	0.000	0.000	0.000
117	A	526	THR	0	0.055	0.021	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	527	PRO	0	0.007	0.010	32.146	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	528	ASP	-1	-0.826	-0.918	33.124	0.180	0.180	0.000	0.000	0.000	0.000
120	A	529	ALA	0	-0.049	-0.032	35.021	0.005	0.005	0.000	0.000	0.000	0.000
121	A	530	LEU	0	0.049	0.023	37.634	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	531	GLY	0	0.083	0.051	40.095	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	532	PRO	0	-0.103	-0.062	38.569	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	533	LYS	1	0.937	0.989	39.942	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	534	ALA	0	0.011	0.027	43.385	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	535	VAL	0	-0.028	-0.042	45.283	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	536	ASP	-1	-0.961	-0.961	44.795	0.110	0.110	0.000	0.000	0.000	0.000
128	A	537	ASN	0	-0.079	-0.030	47.471	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	538	LEU	0	-0.021	-0.011	50.081	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	539	LEU	0	-0.018	0.002	51.775	0.000	0.000	0.000	0.000	0.000	0.000
131	A	540	ILE	0	-0.056	-0.027	51.067	0.000	0.000	0.000	0.000	0.000	0.000
132	A	541	THR	0	0.057	-0.007	55.127	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	542	ARG	1	0.847	0.930	54.170	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	543	HIS	0	-0.009	-0.030	55.971	0.000	0.000	0.000	0.000	0.000	0.000
135	A	544	LEU	0	-0.004	-0.001	57.829	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	545	PHE	0	0.040	0.013	60.704	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	546	GLU	-1	-0.902	-0.931	57.941	0.079	0.079	0.000	0.000	0.000	0.000
138	A	547	LEU	0	-0.018	-0.024	57.614	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	548	GLN	0	-0.022	-0.020	61.871	0.000	0.000	0.000	0.000	0.000	0.000
140	A	549	PRO	0	-0.144	-0.023	64.819	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	550	GLU	-1	-0.881	-0.931	65.765	0.050	0.050	0.000	0.000	0.000	0.000
142	A	551	SER	0	-0.089	-0.059	66.443	0.002	0.002	0.000	0.000	0.000	0.000
143	A	552	VAL	0	-0.042	-0.032	66.074	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	553	GLN	0	-0.048	-0.024	65.659	0.000	0.000	0.000	0.000	0.000	0.000
145	A	554	ASP	-1	-0.896	-0.943	66.502	0.051	0.051	0.000	0.000	0.000	0.000
146	A	555	GLY	0	0.004	0.010	66.918	0.000	0.000	0.000	0.000	0.000	0.000
147	A	556	PHE	0	-0.033	-0.025	62.309	0.001	0.001	0.000	0.000	0.000	0.000
148	A	557	ARG	1	0.905	0.975	57.921	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	558	PRO	0	-0.041	-0.007	59.155	0.002	0.002	0.000	0.000	0.000	0.000
150	A	559	VAL	0	0.061	0.029	53.480	0.002	0.002	0.000	0.000	0.000	0.000
151	A	560	SER	0	-0.054	-0.032	51.809	0.001	0.001	0.000	0.000	0.000	0.000
152	A	561	ALA	0	0.056	0.037	48.698	0.000	0.000	0.000	0.000	0.000	0.000
153	A	562	ILE	0	-0.054	-0.006	43.447	0.003	0.003	0.000	0.000	0.000	0.000
154	A	563	VAL	0	0.089	0.038	40.624	0.000	0.000	0.000	0.000	0.000	0.000
155	A	564	PRO	0	-0.029	-0.006	38.676	0.006	0.006	0.000	0.000	0.000	0.000
156	A	565	GLY	0	0.036	0.019	35.978	0.008	0.008	0.000	0.000	0.000	0.000
157	A	566	VAL	0	0.032	0.008	35.777	0.013	0.013	0.000	0.000	0.000	0.000
158	A	567	MET	0	-0.085	-0.030	37.574	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	568	GLY	0	-0.018	0.005	33.511	0.006	0.006	0.000	0.000	0.000	0.000
160	A	569	MET	0	-0.047	-0.024	25.659	0.007	0.007	0.000	0.000	0.000	0.000
161	A	570	THR	0	0.027	0.004	31.441	0.005	0.005	0.000	0.000	0.000	0.000
162	A	571	GLY	0	-0.016	-0.004	30.965	0.004	0.004	0.000	0.000	0.000	0.000
163	A	572	ILE	0	-0.051	-0.024	31.983	0.000	0.000	0.000	0.000	0.000	0.000
164	A	573	GLU	-1	-0.838	-0.901	32.623	0.255	0.255	0.000	0.000	0.000	0.000
165	A	574	THR	0	0.049	0.001	34.672	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	575	SER	0	0.068	0.032	36.693	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	576	ASP	-1	-0.846	-0.931	37.345	0.184	0.184	0.000	0.000	0.000	0.000
168	A	577	ILE	0	-0.076	-0.034	37.121	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	578	ILE	0	-0.054	-0.022	40.296	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	579	PHE	0	0.006	0.024	42.273	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	580	GLY	0	-0.004	-0.017	43.251	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	581	VAL	0	-0.049	-0.047	44.968	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	582	VAL	0	0.076	0.065	46.935	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	583	LYS	1	0.966	1.003	48.066	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	584	LYS	1	0.829	0.917	46.394	-0.131	-0.131	0.000	0.000	0.000	0.000
176	A	585	VAL	0	-0.036	-0.029	50.597	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	586	ASN	0	-0.061	-0.039	52.017	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	587	PRO	0	-0.064	-0.003	51.020	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	588	ASP	-1	-0.804	-0.908	54.297	0.072	0.072	0.000	0.000	0.000	0.000
180	A	589	PHE	0	-0.042	-0.021	53.112	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	590	ILE	0	-0.040	-0.010	46.600	0.000	0.000	0.000	0.000	0.000	0.000
182	A	591	ILE	0	0.041	0.018	48.984	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	592	ALA	0	-0.040	-0.024	43.480	0.003	0.003	0.000	0.000	0.000	0.000
184	A	593	ILE	0	0.035	0.034	43.740	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	594	ASP	-1	-0.835	-0.944	38.079	0.154	0.154	0.000	0.000	0.000	0.000
186	A	595	ALA	0	0.024	0.009	37.163	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	596	LEU	0	-0.030	-0.022	37.081	0.009	0.009	0.000	0.000	0.000	0.000
188	A	597	ALA	0	0.032	0.012	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	598	ALA	0	0.045	0.025	35.819	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	599	ARG	1	0.746	0.826	35.989	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	600	SER	0	-0.077	-0.066	36.830	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	601	ILE	0	0.014	-0.018	34.823	0.002	0.002	0.000	0.000	0.000	0.000
193	A	602	GLU	-1	-0.928	-0.953	38.758	0.025	0.025	0.000	0.000	0.000	0.000
194	A	603	ARG	1	0.881	0.962	41.621	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	604	VAL	0	-0.001	0.013	37.605	0.007	0.007	0.000	0.000	0.000	0.000
196	A	605	ASN	0	-0.006	-0.007	38.755	0.000	0.000	0.000	0.000	0.000	0.000
197	A	606	ALA	0	0.086	0.036	42.278	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	607	THR	0	-0.058	-0.032	43.722	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	608	ILE	0	0.045	0.032	44.820	0.006	0.006	0.000	0.000	0.000	0.000
200	A	609	GLN	0	-0.007	-0.019	43.829	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	610	ILE	0	0.049	0.026	46.568	0.006	0.006	0.000	0.000	0.000	0.000
202	A	611	SER	0	0.001	-0.006	46.033	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	612	ASP	-1	-0.825	-0.928	48.995	0.073	0.073	0.000	0.000	0.000	0.000
204	A	613	SER	0	-0.106	-0.050	45.477	0.001	0.001	0.000	0.000	0.000	0.000
205	A	614	GLY	0	0.068	0.031	45.599	0.004	0.004	0.000	0.000	0.000	0.000
206	A	615	ILE	0	-0.019	-0.016	39.180	0.000	0.000	0.000	0.000	0.000	0.000
207	A	616	HIS	0	0.034	0.003	39.184	0.002	0.002	0.000	0.000	0.000	0.000
208	A	617	PRO	0	-0.026	-0.020	35.511	0.004	0.004	0.000	0.000	0.000	0.000
209	A	618	GLY	0	-0.081	-0.062	33.700	0.009	0.009	0.000	0.000	0.000	0.000
210	A	619	SER	0	-0.028	-0.031	33.512	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	620	GLY	0	0.049	0.062	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	621	VAL	0	-0.023	0.005	26.889	0.004	0.004	0.000	0.000	0.000	0.000
213	A	622	GLY	0	0.051	-0.005	29.844	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	623	ASN	0	-0.124	-0.059	29.016	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	624	LYS	1	0.865	0.965	31.370	-0.154	-0.154	0.000	0.000	0.000	0.000
216	A	625	ARG	1	0.870	0.923	31.416	-0.235	-0.235	0.000	0.000	0.000	0.000
217	A	626	LYS	1	0.831	0.896	36.529	-0.143	-0.143	0.000	0.000	0.000	0.000
218	A	627	GLU	-1	-0.835	-0.922	39.942	0.131	0.131	0.000	0.000	0.000	0.000
219	A	628	ILE	0	-0.016	0.004	42.564	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	629	SER	0	0.060	0.066	45.676	0.000	0.000	0.000	0.000	0.000	0.000
221	A	630	TYR	0	-0.043	-0.046	46.113	0.001	0.001	0.000	0.000	0.000	0.000
222	A	631	GLU	-1	-0.879	-0.909	41.262	0.142	0.142	0.000	0.000	0.000	0.000
223	A	632	THR	0	0.040	0.018	45.251	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	633	LEU	0	-0.080	-0.021	40.007	0.001	0.001	0.000	0.000	0.000	0.000
225	A	643	PRO	0	-0.030	-0.034	47.970	0.000	0.000	0.000	0.000	0.000	0.000
226	A	644	THR	0	-0.035	-0.016	49.973	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	645	VAL	0	0.026	0.001	50.761	0.003	0.003	0.000	0.000	0.000	0.000
228	A	646	VAL	0	-0.033	-0.020	46.190	0.002	0.002	0.000	0.000	0.000	0.000
229	A	647	ASP	-1	-0.872	-0.944	49.242	0.073	0.073	0.000	0.000	0.000	0.000
230	A	648	ALA	0	-0.038	-0.021	44.819	0.007	0.007	0.000	0.000	0.000	0.000
231	A	649	VAL	0	0.040	0.038	46.739	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	650	SER	0	-0.059	-0.055	41.767	0.007	0.007	0.000	0.000	0.000	0.000
233	A	651	ILE	0	0.044	0.021	42.018	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	652	THR	0	-0.068	-0.023	39.105	0.009	0.009	0.000	0.000	0.000	0.000
235	A	653	SER	0	0.025	0.020	36.625	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	654	ASP	-1	-0.816	-0.942	32.256	0.138	0.138	0.000	0.000	0.000	0.000
237	A	655	THR	0	-0.077	-0.011	33.296	0.002	0.002	0.000	0.000	0.000	0.000
238	A	656	ILE	0	0.016	-0.009	28.576	0.003	0.003	0.000	0.000	0.000	0.000
239	A	657	ASP	-1	-0.824	-0.908	26.578	0.066	0.066	0.000	0.000	0.000	0.000
240	A	658	PHE	0	-0.081	-0.039	28.031	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	659	ILE	0	0.011	-0.010	26.883	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	660	LEU	0	0.023	0.017	30.658	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	661	LYS	1	0.920	0.960	28.084	0.065	0.065	0.000	0.000	0.000	0.000
244	A	662	HIS	0	0.004	-0.007	33.103	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	663	PHE	0	0.046	0.042	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	664	GLY	0	0.076	0.040	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	665	ARG	1	0.761	0.875	31.330	0.076	0.076	0.000	0.000	0.000	0.000
248	A	666	GLU	-1	-0.816	-0.913	37.464	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	667	MET	0	0.002	-0.011	39.238	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	668	LYS	1	0.729	0.855	37.928	0.068	0.068	0.000	0.000	0.000	0.000
251	A	669	GLU	-1	-0.879	-0.924	40.324	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	670	GLN	0	-0.078	-0.017	43.703	0.002	0.002	0.000	0.000	0.000	0.000
253	A	671	GLY	0	-0.026	-0.006	42.822	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	705	LEU	0	0.022	0.013	42.676	0.000	0.000	0.000	0.000	0.000	0.000
255	A	706	GLY	0	-0.020	-0.011	40.212	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	707	MET	0	-0.012	-0.020	40.166	0.007	0.007	0.000	0.000	0.000	0.000
257	A	708	ILE	0	0.034	-0.001	40.188	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	709	GLY	0	0.092	0.070	37.152	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	710	THR	0	0.004	-0.008	36.525	0.001	0.001	0.000	0.000	0.000	0.000
260	A	711	LEU	0	0.009	-0.001	37.874	0.007	0.007	0.000	0.000	0.000	0.000
261	A	712	PRO	0	-0.093	-0.012	32.740	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	713	ASP	-1	-0.838	-0.930	32.699	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	714	GLU	-1	-0.814	-0.888	29.513	0.018	0.018	0.000	0.000	0.000	0.000
264	A	715	GLU	-1	-0.899	-0.956	27.768	-0.102	-0.102	0.000	0.000	0.000	0.000
265	A	716	LYS	1	0.935	0.947	27.237	0.009	0.009	0.000	0.000	0.000	0.000
266	A	717	ARG	1	0.767	0.889	26.383	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	718	ARG	1	0.839	0.900	19.433	0.128	0.128	0.000	0.000	0.000	0.000
268	A	719	LEU	0	-0.006	-0.014	23.175	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	720	ILE	0	0.000	-0.035	24.655	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	721	HIS	0	0.062	0.044	17.119	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	722	GLU	-1	-0.844	-0.899	19.742	-0.211	-0.211	0.000	0.000	0.000	0.000
272	A	723	VAL	0	-0.132	-0.064	20.692	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	724	LEU	0	-0.037	-0.010	22.436	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	725	ALA	0	-0.020	0.001	18.018	0.024	0.024	0.000	0.000	0.000	0.000
275	A	726	PRO	0	-0.033	-0.030	14.339	0.023	0.023	0.000	0.000	0.000	0.000
276	A	727	LEU	0	-0.002	0.000	16.649	0.004	0.004	0.000	0.000	0.000	0.000
277	A	728	GLY	0	0.089	0.062	18.481	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	729	HIS	0	-0.079	-0.054	21.265	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	730	ASN	0	-0.076	-0.038	19.431	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	731	LEU	0	0.029	0.040	22.436	0.024	0.024	0.000	0.000	0.000	0.000
281	A	732	MET	0	-0.031	-0.014	24.687	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	733	VAL	0	0.007	0.008	28.171	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	734	THR	0	-0.005	0.002	30.857	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	735	PRO	0	0.006	0.008	33.544	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	736	LYS	1	0.954	0.957	32.173	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	737	GLU	-1	-0.943	-0.952	35.115	0.060	0.060	0.000	0.000	0.000	0.000
287	A	738	VAL	0	-0.033	-0.024	34.130	0.000	0.000	0.000	0.000	0.000	0.000
288	A	739	ASP	-1	-0.899	-0.964	37.429	0.095	0.095	0.000	0.000	0.000	0.000
289	A	740	MET	0	0.025	0.002	38.927	0.000	0.000	0.000	0.000	0.000	0.000
290	A	741	PHE	0	0.024	0.024	39.721	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	742	ILE	0	-0.046	-0.015	37.926	0.000	0.000	0.000	0.000	0.000	0.000
292	A	743	GLU	-1	-0.900	-0.966	41.351	0.101	0.101	0.000	0.000	0.000	0.000
293	A	744	ASP	-1	-0.839	-0.902	44.069	0.066	0.066	0.000	0.000	0.000	0.000
294	A	745	MET	0	-0.044	0.002	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	746	ALA	0	-0.038	-0.031	43.729	0.000	0.000	0.000	0.000	0.000	0.000
296	A	747	ASN	0	-0.049	-0.047	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	748	VAL	0	0.027	0.045	48.715	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	749	VAL	0	-0.032	-0.035	45.872	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	750	ALA	0	-0.003	0.000	49.031	0.000	0.000	0.000	0.000	0.000	0.000
300	A	751	GLY	0	0.026	0.021	50.573	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	752	GLY	0	0.054	0.014	53.076	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	753	LEU	0	-0.014	-0.010	50.038	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	754	ASN	0	-0.057	-0.030	53.319	0.002	0.002	0.000	0.000	0.000	0.000
304	A	755	ALA	0	0.073	0.047	56.243	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	756	ALA	0	-0.036	-0.015	55.980	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	757	LEU	0	-0.082	-0.025	57.049	0.000	0.000	0.000	0.000	0.000	0.000
307	A	758	HIS	0	-0.014	-0.025	60.648	0.000	0.000	0.000	0.000	0.000	0.000
308	A	759	HIS	0	-0.046	-0.029	61.781	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	760	GLU	-1	-0.876	-0.921	60.243	0.049	0.049	0.000	0.000	0.000	0.000
310	A	761	VAL	0	-0.076	-0.041	62.892	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	762	ASP	-1	-0.767	-0.903	66.632	0.036	0.036	0.000	0.000	0.000	0.000
312	A	763	GLN	0	-0.125	-0.065	69.045	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	764	GLU	-1	-0.990	-0.979	69.728	0.028	0.028	0.000	0.000	0.000	0.000
314	A	765	ASN	0	-0.082	-0.052	65.984	0.000	0.000	0.000	0.000	0.000	0.000
315	A	766	PHE	0	0.011	0.016	64.016	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	767	GLY	0	-0.064	-0.025	66.306	0.001	0.001	0.000	0.000	0.000	0.000
317	A	768	ALA	0	0.009	0.012	62.197	0.000	0.000	0.000	0.000	0.000	0.000
318	A	769	TYR	0	-0.031	-0.033	58.612	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	770	THR	0	0.032	-0.013	62.417	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	771	HIS	0	-0.058	0.000	65.195	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:401:MET)