FMO DATABASE

FMODB ID: Z6RRN

Calculation Name: 3EC3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EC3

Chain ID: A

ChEMBL ID:

UniProt ID: P38659

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2839239.283765
FMO2-HF: Nuclear repulsion	2748060.324564
FMO2-HF: Total energy	-91178.959202
FMO2-MP2: Total energy	-91448.060219

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:282:SER)

Summations of interaction energy for fragment #1(A:282:SER)

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.
-0.149	1.734	0.025	-0.732	-1.176	0

Interaction energy analysis for fragmet #1(A:282:SER)

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 : 0.009

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	284	PRO	0	-0.017	0.012	3.670	-0.528	0.670	0.004	-0.496	-0.706
4	A	285	SER	0	0.016	0.027	6.134	0.531	0.531	0.000	0.000	0.000
5	A	286	LYS	1	0.943	0.954	7.094	-0.568	-0.568	0.000	0.000	0.000
6	A	287	GLU	-1	-0.873	-0.944	8.345	0.016	0.016	0.000	0.000	0.000
7	A	288	ILE	0	-0.025	-0.008	11.491	0.072	0.072	0.000	0.000	0.000
8	A	289	LEU	0	0.021	0.002	13.905	-0.013	-0.013	0.000	0.000	0.000
9	A	290	THR	0	-0.008	-0.010	16.765	-0.004	-0.004	0.000	0.000	0.000
10	A	291	LEU	0	0.010	0.012	19.801	-0.006	-0.006	0.000	0.000	0.000
11	A	292	LYS	1	0.969	0.973	22.239	-0.064	-0.064	0.000	0.000	0.000
12	A	293	GLN	0	-0.039	-0.008	15.837	0.023	0.023	0.000	0.000	0.000
13	A	294	VAL	0	0.032	0.011	18.952	-0.008	-0.008	0.000	0.000	0.000
14	A	295	GLN	0	-0.053	-0.033	20.319	0.001	0.001	0.000	0.000	0.000
15	A	296	GLU	-1	-0.845	-0.907	18.416	0.081	0.081	0.000	0.000	0.000
16	A	297	PHE	0	-0.011	-0.017	14.480	-0.008	-0.008	0.000	0.000	0.000
17	A	298	LEU	0	-0.027	-0.009	20.140	-0.007	-0.007	0.000	0.000	0.000
18	A	299	LYS	1	0.833	0.907	23.591	-0.007	-0.007	0.000	0.000	0.000
19	A	300	ASP	-1	-0.867	-0.935	22.110	0.036	0.036	0.000	0.000	0.000
20	A	301	GLY	0	-0.006	0.007	20.709	0.000	0.000	0.000	0.000	0.000
21	A	302	ASP	-1	-0.890	-0.944	20.449	-0.009	-0.009	0.000	0.000	0.000
22	A	303	ASH	0	-0.050	-0.055	18.229	-0.012	-0.012	0.000	0.000	0.000
23	A	304	VAL	0	-0.008	0.012	18.622	0.002	0.002	0.000	0.000	0.000
24	A	305	VAL	0	0.000	0.005	17.368	-0.010	-0.010	0.000	0.000	0.000
25	A	306	ILE	0	0.005	-0.001	15.193	0.000	0.000	0.000	0.000	0.000
26	A	307	LEU	0	-0.006	-0.006	15.037	-0.027	-0.027	0.000	0.000	0.000
27	A	308	GLY	0	0.020	0.015	15.318	0.010	0.010	0.000	0.000	0.000
28	A	309	VAL	0	-0.007	-0.012	16.737	0.017	0.017	0.000	0.000	0.000
29	A	310	PHE	0	0.002	0.004	15.807	-0.010	-0.010	0.000	0.000	0.000
30	A	311	GLN	0	-0.028	-0.049	19.281	0.033	0.033	0.000	0.000	0.000
31	A	312	GLY	0	0.013	0.003	17.470	0.027	0.027	0.000	0.000	0.000
32	A	313	VAL	0	-0.008	-0.002	11.407	-0.033	-0.033	0.000	0.000	0.000
33	A	314	GLY	0	0.029	0.011	13.090	-0.060	-0.060	0.000	0.000	0.000
34	A	315	ASP	-1	-0.828	-0.886	15.746	-0.169	-0.169	0.000	0.000	0.000
35	A	316	PRO	0	0.030	-0.005	16.606	-0.044	-0.044	0.000	0.000	0.000
36	A	317	GLY	0	0.035	0.018	17.823	-0.023	-0.023	0.000	0.000	0.000
37	A	318	TYR	0	-0.064	-0.035	9.974	-0.098	-0.098	0.000	0.000	0.000
38	A	319	LEU	0	-0.012	-0.009	12.452	-0.094	-0.094	0.000	0.000	0.000
39	A	320	GLN	0	0.001	-0.005	12.931	-0.110	-0.110	0.000	0.000	0.000
40	A	321	TYR	0	-0.019	-0.039	12.815	-0.025	-0.025	0.000	0.000	0.000
41	A	322	GLN	0	0.022	0.001	7.809	-0.209	-0.209	0.000	0.000	0.000
42	A	323	ASP	-1	-0.849	-0.910	9.749	-0.625	-0.625	0.000	0.000	0.000
43	A	324	ALA	0	0.004	-0.013	11.595	0.029	0.029	0.000	0.000	0.000
44	A	325	ALA	0	0.025	0.011	10.167	0.032	0.032	0.000	0.000	0.000
45	A	326	ASN	0	-0.035	-0.029	6.592	-0.046	-0.046	0.000	0.000	0.000
46	A	327	THR	0	-0.038	-0.026	8.997	0.146	0.146	0.000	0.000	0.000
47	A	328	LEU	0	0.061	0.040	12.043	0.070	0.070	0.000	0.000	0.000
48	A	329	ARG	1	0.823	0.912	3.211	1.142	1.827	0.021	-0.236	-0.470
49	A	330	GLU	-1	-0.916	-0.969	9.989	-0.009	-0.009	0.000	0.000	0.000
50	A	331	ASP	-1	-0.876	-0.897	12.013	-0.090	-0.090	0.000	0.000	0.000
51	A	332	TYR	0	0.034	0.029	13.540	0.017	0.017	0.000	0.000	0.000
52	A	333	LYS	1	0.840	0.919	9.701	0.157	0.157	0.000	0.000	0.000
53	A	334	PHE	0	0.069	0.037	10.134	0.006	0.006	0.000	0.000	0.000
54	A	335	HIS	0	0.011	0.012	10.291	-0.064	-0.064	0.000	0.000	0.000
55	A	336	HIS	0	0.008	0.017	8.699	0.034	0.034	0.000	0.000	0.000
56	A	337	THR	0	0.019	0.001	13.743	0.050	0.050	0.000	0.000	0.000
57	A	338	PHE	0	0.047	0.039	13.092	-0.026	-0.026	0.000	0.000	0.000
58	A	339	SER	0	0.017	0.018	18.252	0.013	0.013	0.000	0.000	0.000
59	A	340	THR	0	0.043	-0.003	20.653	-0.005	-0.005	0.000	0.000	0.000
60	A	341	GLU	-1	-0.926	-0.957	23.421	0.023	0.023	0.000	0.000	0.000
61	A	342	ILE	0	0.032	0.013	19.026	-0.002	-0.002	0.000	0.000	0.000
62	A	343	ALA	0	0.017	0.017	22.960	-0.005	-0.005	0.000	0.000	0.000
63	A	344	LYS	1	0.919	0.958	24.152	0.016	0.016	0.000	0.000	0.000
64	A	345	PHE	0	-0.032	-0.016	24.333	0.002	0.002	0.000	0.000	0.000
65	A	346	LEU	0	-0.023	-0.019	21.396	0.001	0.001	0.000	0.000	0.000
66	A	347	LYS	1	0.918	0.964	26.084	0.020	0.020	0.000	0.000	0.000
67	A	348	VAL	0	0.004	0.015	23.859	-0.003	-0.003	0.000	0.000	0.000
68	A	349	SER	0	-0.039	-0.030	26.451	0.006	0.006	0.000	0.000	0.000
69	A	350	LEU	0	-0.007	-0.011	21.798	-0.004	-0.004	0.000	0.000	0.000
70	A	351	GLY	0	0.029	0.019	21.795	0.007	0.007	0.000	0.000	0.000
71	A	352	LYS	1	0.801	0.889	21.363	0.102	0.102	0.000	0.000	0.000
72	A	353	LEU	0	-0.011	0.006	17.319	-0.021	-0.021	0.000	0.000	0.000
73	A	354	VAL	0	0.010	0.002	19.607	0.018	0.018	0.000	0.000	0.000
74	A	355	LEU	0	0.017	0.014	19.549	-0.017	-0.017	0.000	0.000	0.000
75	A	356	MET	0	-0.018	-0.015	20.761	0.017	0.017	0.000	0.000	0.000
76	A	357	GLN	0	0.058	0.035	22.032	0.001	0.001	0.000	0.000	0.000
77	A	358	PRO	0	0.030	0.022	22.194	0.004	0.004	0.000	0.000	0.000
78	A	359	GLU	-1	-0.859	-0.917	24.787	-0.004	-0.004	0.000	0.000	0.000
79	A	360	LYS	1	0.760	0.873	24.941	-0.004	-0.004	0.000	0.000	0.000
80	A	361	PHE	0	0.000	-0.008	24.983	0.001	0.001	0.000	0.000	0.000
81	A	362	GLN	0	0.002	0.024	26.772	-0.001	-0.001	0.000	0.000	0.000
82	A	363	SER	0	0.001	-0.049	30.397	0.004	0.004	0.000	0.000	0.000
83	A	364	LYS	1	0.835	0.907	34.154	0.017	0.017	0.000	0.000	0.000
84	A	365	TYR	0	-0.060	-0.049	35.820	0.000	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.763	-0.832	30.448	-0.044	-0.044	0.000	0.000	0.000
86	A	367	PRO	0	-0.024	0.006	29.573	0.004	0.004	0.000	0.000	0.000
87	A	368	ARG	1	0.878	0.914	29.007	0.022	0.022	0.000	0.000	0.000
88	A	369	MET	0	-0.025	-0.006	24.939	-0.003	-0.003	0.000	0.000	0.000
89	A	370	HIS	0	0.011	0.024	24.995	0.009	0.009	0.000	0.000	0.000
90	A	371	VAL	0	0.007	-0.009	24.149	-0.008	-0.008	0.000	0.000	0.000
91	A	372	MET	0	-0.015	0.019	21.933	0.009	0.009	0.000	0.000	0.000
92	A	373	ASP	-1	-0.797	-0.883	23.373	-0.113	-0.113	0.000	0.000	0.000
93	A	374	VAL	0	-0.053	-0.023	18.420	-0.010	-0.010	0.000	0.000	0.000
94	A	375	GLN	0	0.036	-0.001	21.381	0.004	0.004	0.000	0.000	0.000
95	A	376	GLY	0	0.019	-0.004	20.076	-0.012	-0.012	0.000	0.000	0.000
96	A	377	SER	0	0.022	0.018	21.161	-0.006	-0.006	0.000	0.000	0.000
97	A	378	THR	0	-0.044	-0.011	21.431	0.012	0.012	0.000	0.000	0.000
98	A	379	GLU	-1	-0.841	-0.891	20.419	-0.203	-0.203	0.000	0.000	0.000
99	A	380	ALA	0	0.036	0.003	15.724	0.008	0.008	0.000	0.000	0.000
100	A	381	SER	0	-0.043	-0.029	17.820	-0.008	-0.008	0.000	0.000	0.000
101	A	382	ALA	0	0.096	0.045	20.155	0.004	0.004	0.000	0.000	0.000
102	A	383	ILE	0	-0.052	-0.027	17.073	0.009	0.009	0.000	0.000	0.000
103	A	384	LYS	1	0.821	0.903	14.717	0.348	0.348	0.000	0.000	0.000
104	A	385	ASP	-1	-0.870	-0.932	18.682	-0.148	-0.148	0.000	0.000	0.000
105	A	386	TYR	0	-0.072	-0.063	22.153	0.020	0.020	0.000	0.000	0.000
106	A	387	VAL	0	-0.011	-0.011	17.030	0.011	0.011	0.000	0.000	0.000
107	A	388	VAL	0	0.035	0.015	19.940	0.016	0.016	0.000	0.000	0.000
108	A	389	LYS	1	0.860	0.935	21.900	0.104	0.104	0.000	0.000	0.000
109	A	390	HIS	0	-0.049	-0.029	23.803	0.021	0.021	0.000	0.000	0.000
110	A	391	ALA	0	0.017	0.016	21.141	0.004	0.004	0.000	0.000	0.000
111	A	392	LEU	0	-0.027	0.003	22.509	0.007	0.007	0.000	0.000	0.000
112	A	393	PRO	0	-0.012	0.007	25.663	-0.002	-0.002	0.000	0.000	0.000
113	A	394	LEU	0	-0.036	-0.028	28.360	0.000	0.000	0.000	0.000	0.000
114	A	395	VAL	0	0.017	0.007	31.526	0.002	0.002	0.000	0.000	0.000
115	A	396	GLY	0	0.015	0.008	28.134	0.001	0.001	0.000	0.000	0.000
116	A	397	HIS	0	-0.006	-0.002	27.189	0.001	0.001	0.000	0.000	0.000
117	A	398	ARG	1	0.783	0.880	26.570	0.020	0.020	0.000	0.000	0.000
118	A	399	LYS	1	0.881	0.936	23.165	0.011	0.011	0.000	0.000	0.000
119	A	400	THR	0	0.014	-0.019	25.730	-0.004	-0.004	0.000	0.000	0.000
120	A	401	SER	0	-0.056	-0.021	21.472	-0.003	-0.003	0.000	0.000	0.000
121	A	402	ASN	0	-0.034	-0.042	20.890	-0.002	-0.002	0.000	0.000	0.000
122	A	403	ASP	-1	-0.772	-0.868	22.365	-0.034	-0.034	0.000	0.000	0.000
123	A	404	ALA	0	0.035	0.023	22.775	-0.006	-0.006	0.000	0.000	0.000
124	A	405	LYS	1	0.818	0.891	15.253	0.071	0.071	0.000	0.000	0.000
125	A	406	ARG	0	-0.028	0.011	16.815	-0.005	-0.005	0.000	0.000	0.000
126	A	407	TYR	0	0.003	0.001	22.989	-0.001	-0.001	0.000	0.000	0.000
127	A	408	SER	0	0.041	0.014	24.733	0.007	0.007	0.000	0.000	0.000
128	A	409	LYS	1	0.851	0.942	27.122	0.058	0.058	0.000	0.000	0.000
129	A	410	ARG	1	0.830	0.919	29.176	0.045	0.045	0.000	0.000	0.000
130	A	411	PRO	0	0.044	0.011	32.949	-0.003	-0.003	0.000	0.000	0.000
131	A	412	LEU	0	-0.066	-0.022	30.416	-0.003	-0.003	0.000	0.000	0.000
132	A	413	VAL	0	0.015	0.018	34.225	0.003	0.003	0.000	0.000	0.000
133	A	414	VAL	0	-0.044	-0.022	33.234	-0.002	-0.002	0.000	0.000	0.000
134	A	415	VAL	0	0.005	0.003	35.643	0.001	0.001	0.000	0.000	0.000
135	A	416	TYR	0	-0.045	-0.056	34.858	-0.001	-0.001	0.000	0.000	0.000
136	A	417	TYR	0	0.064	0.022	36.251	-0.001	-0.001	0.000	0.000	0.000
137	A	418	SER	0	0.051	0.044	36.477	0.000	0.000	0.000	0.000	0.000
138	A	419	VAL	0	-0.082	-0.035	31.659	-0.001	-0.001	0.000	0.000	0.000
139	A	420	ASP	-1	-0.723	-0.834	32.246	0.019	0.019	0.000	0.000	0.000
140	A	421	PHE	0	-0.035	-0.032	29.366	-0.003	-0.003	0.000	0.000	0.000
141	A	422	SER	0	-0.053	-0.052	31.148	0.002	0.002	0.000	0.000	0.000
142	A	423	PHE	0	-0.045	-0.045	32.496	-0.003	-0.003	0.000	0.000	0.000
143	A	424	ASP	-1	-0.871	-0.937	34.670	0.019	0.019	0.000	0.000	0.000
144	A	425	TYR	0	0.026	0.021	36.212	-0.002	-0.002	0.000	0.000	0.000
145	A	426	ARG	1	0.866	0.954	32.798	-0.016	-0.016	0.000	0.000	0.000
146	A	427	THR	0	-0.009	-0.013	35.200	-0.003	-0.003	0.000	0.000	0.000
147	A	428	ALA	0	0.034	0.023	38.497	-0.002	-0.002	0.000	0.000	0.000
148	A	429	THR	0	0.013	-0.005	33.349	-0.002	-0.002	0.000	0.000	0.000
149	A	430	GLN	0	0.016	-0.003	32.134	-0.005	-0.005	0.000	0.000	0.000
150	A	431	PHE	0	0.001	0.019	36.835	-0.003	-0.003	0.000	0.000	0.000
151	A	432	TRP	0	0.106	0.061	38.913	-0.002	-0.002	0.000	0.000	0.000
152	A	433	ARG	1	0.843	0.917	31.352	0.021	0.021	0.000	0.000	0.000
153	A	434	ASN	0	-0.078	-0.067	36.860	-0.004	-0.004	0.000	0.000	0.000
154	A	435	LYS	1	0.831	0.933	38.986	0.006	0.006	0.000	0.000	0.000
155	A	436	VAL	0	0.061	0.040	36.304	-0.001	-0.001	0.000	0.000	0.000
156	A	437	LEU	0	-0.026	-0.018	33.725	-0.002	-0.002	0.000	0.000	0.000
157	A	438	GLU	-1	-0.804	-0.880	37.630	-0.022	-0.022	0.000	0.000	0.000
158	A	439	VAL	0	0.021	0.027	40.486	-0.001	-0.001	0.000	0.000	0.000
159	A	440	ALA	0	0.016	0.003	35.445	-0.002	-0.002	0.000	0.000	0.000
160	A	441	LYS	1	0.733	0.865	37.286	0.021	0.021	0.000	0.000	0.000
161	A	442	ASP	-1	-0.814	-0.878	38.367	-0.026	-0.026	0.000	0.000	0.000
162	A	443	PHE	0	-0.055	-0.019	39.456	0.001	0.001	0.000	0.000	0.000
163	A	444	PRO	0	0.047	0.025	35.688	-0.001	-0.001	0.000	0.000	0.000
164	A	445	GLU	-1	-0.824	-0.899	34.793	-0.042	-0.042	0.000	0.000	0.000
165	A	446	TYR	0	-0.017	-0.009	35.244	-0.002	-0.002	0.000	0.000	0.000
166	A	447	THR	0	-0.013	-0.003	29.625	-0.003	-0.003	0.000	0.000	0.000
167	A	448	PHE	0	0.031	0.012	32.436	0.004	0.004	0.000	0.000	0.000
168	A	449	ALA	0	-0.043	-0.018	30.591	-0.003	-0.003	0.000	0.000	0.000
169	A	450	ILE	0	-0.009	0.006	31.789	0.002	0.002	0.000	0.000	0.000
170	A	451	ALA	0	0.010	-0.009	31.272	-0.002	-0.002	0.000	0.000	0.000
171	A	452	ASP	-1	-0.774	-0.893	31.821	0.005	0.005	0.000	0.000	0.000
172	A	453	GLU	-1	-0.892	-0.966	33.555	-0.001	-0.001	0.000	0.000	0.000
173	A	454	GLU	-1	-0.948	-0.966	35.062	0.011	0.011	0.000	0.000	0.000
174	A	455	ASP	-1	-0.867	-0.908	29.038	-0.001	-0.001	0.000	0.000	0.000
175	A	456	TYR	0	-0.050	-0.045	28.644	-0.002	-0.002	0.000	0.000	0.000
176	A	457	ALA	0	0.048	0.042	33.959	-0.002	-0.002	0.000	0.000	0.000
177	A	458	THR	0	-0.056	-0.042	34.796	0.000	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.754	-0.838	34.319	-0.020	-0.020	0.000	0.000	0.000
179	A	460	VAL	0	0.051	0.017	37.028	-0.001	-0.001	0.000	0.000	0.000
180	A	461	LYS	1	0.846	0.907	39.606	0.004	0.004	0.000	0.000	0.000
181	A	462	ASP	-1	-0.882	-0.930	38.991	-0.007	-0.007	0.000	0.000	0.000
182	A	463	LEU	0	-0.073	-0.040	38.305	-0.002	-0.002	0.000	0.000	0.000
183	A	464	GLY	0	-0.068	-0.024	42.050	-0.001	-0.001	0.000	0.000	0.000
184	A	465	LEU	0	0.029	0.016	41.735	0.000	0.000	0.000	0.000	0.000
185	A	466	SER	0	-0.059	-0.010	42.940	0.001	0.001	0.000	0.000	0.000
186	A	467	GLU	-1	-0.915	-0.967	44.527	-0.004	-0.004	0.000	0.000	0.000
187	A	468	SER	0	-0.017	-0.010	45.489	0.001	0.001	0.000	0.000	0.000
188	A	469	GLY	0	-0.016	-0.006	48.008	0.001	0.001	0.000	0.000	0.000
189	A	470	GLY	0	0.002	-0.007	47.659	0.000	0.000	0.000	0.000	0.000
190	A	471	ASP	-1	-0.947	-0.964	44.148	0.000	0.000	0.000	0.000	0.000
191	A	472	VAL	0	-0.051	-0.036	40.674	0.000	0.000	0.000	0.000	0.000
192	A	473	ASN	0	0.022	0.030	41.316	-0.001	-0.001	0.000	0.000	0.000
193	A	474	ALA	0	0.000	-0.013	39.916	-0.001	-0.001	0.000	0.000	0.000
194	A	475	ALA	0	0.026	0.018	38.494	0.001	0.001	0.000	0.000	0.000
195	A	476	ILE	0	-0.041	-0.019	37.994	-0.002	-0.002	0.000	0.000	0.000
196	A	477	LEU	0	0.004	0.009	33.247	0.001	0.001	0.000	0.000	0.000
197	A	478	ASP	-1	-0.731	-0.871	36.145	-0.032	-0.032	0.000	0.000	0.000
198	A	479	GLU	-1	-0.897	-0.977	34.940	-0.044	-0.044	0.000	0.000	0.000
199	A	480	SER	0	-0.120	-0.052	36.041	-0.001	-0.001	0.000	0.000	0.000
200	A	481	GLY	0	0.001	0.011	35.644	0.001	0.001	0.000	0.000	0.000
201	A	482	LYS	1	0.805	0.891	36.546	0.030	0.030	0.000	0.000	0.000
202	A	483	LYS	1	0.905	0.935	34.939	0.019	0.019	0.000	0.000	0.000
203	A	484	PHE	0	-0.029	-0.012	40.136	0.001	0.001	0.000	0.000	0.000
204	A	485	ALA	0	0.083	0.036	41.723	-0.001	-0.001	0.000	0.000	0.000
205	A	486	MET	0	-0.074	-0.029	43.762	-0.001	-0.001	0.000	0.000	0.000
206	A	487	GLU	-1	-0.892	-0.956	45.566	-0.009	-0.009	0.000	0.000	0.000
207	A	488	PRO	0	-0.024	-0.015	47.622	0.000	0.000	0.000	0.000	0.000
208	A	489	GLU	-1	-0.939	-0.960	48.503	-0.010	-0.010	0.000	0.000	0.000
209	A	490	GLU	-1	-0.971	-0.990	48.674	-0.004	-0.004	0.000	0.000	0.000
210	A	491	PHE	0	-0.015	-0.005	41.182	-0.001	-0.001	0.000	0.000	0.000
211	A	492	ASP	-1	-0.823	-0.925	45.875	-0.011	-0.011	0.000	0.000	0.000
212	A	493	SER	0	-0.036	-0.048	43.234	-0.001	-0.001	0.000	0.000	0.000
213	A	494	ASP	-1	-0.922	-0.960	45.225	-0.017	-0.017	0.000	0.000	0.000
214	A	495	ALA	0	0.045	0.038	47.689	-0.001	-0.001	0.000	0.000	0.000
215	A	496	LEU	0	-0.014	-0.007	40.190	-0.001	-0.001	0.000	0.000	0.000
216	A	497	ARG	1	0.819	0.880	44.413	0.021	0.021	0.000	0.000	0.000
217	A	498	GLU	-1	-0.925	-0.965	45.894	-0.017	-0.017	0.000	0.000	0.000
218	A	499	PHE	0	-0.022	0.011	41.550	-0.001	-0.001	0.000	0.000	0.000
219	A	500	VAL	0	0.029	0.005	41.249	-0.001	-0.001	0.000	0.000	0.000
220	A	501	MET	0	-0.039	-0.024	43.902	-0.002	-0.002	0.000	0.000	0.000
221	A	502	ALA	0	-0.029	-0.016	47.062	0.000	0.000	0.000	0.000	0.000
222	A	503	PHE	0	-0.009	-0.005	39.874	0.000	0.000	0.000	0.000	0.000
223	A	504	LYS	1	0.815	0.896	42.069	0.033	0.033	0.000	0.000	0.000
224	A	505	LYS	1	0.865	0.933	45.043	0.021	0.021	0.000	0.000	0.000
225	A	506	GLY	0	0.005	0.010	47.204	0.001	0.001	0.000	0.000	0.000
226	A	507	LYS	1	0.904	0.951	48.405	0.018	0.018	0.000	0.000	0.000
227	A	508	LEU	0	-0.001	0.025	45.051	0.001	0.001	0.000	0.000	0.000
228	A	509	LYS	1	0.910	0.934	48.187	0.016	0.016	0.000	0.000	0.000
229	A	510	PRO	0	-0.018	0.005	44.090	0.000	0.000	0.000	0.000	0.000
230	A	511	VAL	0	0.028	0.018	42.942	0.001	0.001	0.000	0.000	0.000
231	A	512	ILE	0	-0.040	-0.015	43.771	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:282:SER)