FMO DATABASE

FMODB ID: 4JJQN

Calculation Name: 4JNF-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4JNF

Chain ID: A

ChEMBL ID:
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UniProt ID: P0A6Y8

Base Structure: X-ray

Registration Date: 2023-09-21

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2142274.438223
FMO2-HF: Nuclear repulsion	2060874.070082
FMO2-HF: Total energy	-81400.368141
FMO2-MP2: Total energy	-81636.201145

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:388:SER)

Summations of interaction energy for fragment #1(A:388: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.
-1.095	1.35	0.001	-1.31	-1.135	0.002

Interaction energy analysis for fragmet #1(A:388:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.001

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	390	LEU	0	-0.009	-0.007	3.614	-0.796	1.649	0.001	-1.310	-1.135	0.002
4	A	391	LEU	0	0.003	0.008	6.076	-0.353	-0.353	0.000	0.000	0.000	0.000
5	A	392	LEU	0	-0.009	-0.018	9.282	0.210	0.210	0.000	0.000	0.000	0.000
6	A	393	ASP	-1	-0.877	-0.917	12.135	0.023	0.023	0.000	0.000	0.000	0.000
7	A	394	VAL	0	-0.018	-0.022	15.159	0.024	0.024	0.000	0.000	0.000	0.000
8	A	395	THR	0	-0.012	-0.009	17.934	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	396	PRO	0	0.002	0.007	21.171	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	397	LEU	0	-0.036	-0.031	22.122	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	398	SER	0	-0.044	-0.055	25.279	0.014	0.014	0.000	0.000	0.000	0.000
12	A	399	LEU	0	-0.002	-0.004	26.031	0.002	0.002	0.000	0.000	0.000	0.000
13	A	400	GLY	0	0.029	0.008	29.221	0.002	0.002	0.000	0.000	0.000	0.000
14	A	401	ILE	0	-0.010	0.005	32.566	0.002	0.002	0.000	0.000	0.000	0.000
15	A	402	GLU	-1	-0.829	-0.906	36.374	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	403	THR	0	-0.062	-0.038	39.021	0.003	0.003	0.000	0.000	0.000	0.000
17	A	404	MET	0	0.027	0.001	41.599	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	405	GLY	0	0.046	0.027	44.468	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	406	GLY	0	-0.004	0.023	43.340	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	407	VAL	0	0.000	-0.003	38.345	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	408	MET	0	-0.035	-0.002	31.249	0.004	0.004	0.000	0.000	0.000	0.000
22	A	409	THR	0	-0.053	-0.022	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	410	THR	0	-0.025	-0.021	28.459	0.004	0.004	0.000	0.000	0.000	0.000
24	A	411	LEU	0	-0.030	-0.018	30.654	0.002	0.002	0.000	0.000	0.000	0.000
25	A	412	ILE	0	-0.021	-0.008	24.360	0.007	0.007	0.000	0.000	0.000	0.000
26	A	413	ALA	0	0.050	0.026	23.979	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	414	LYS	1	0.935	0.994	21.828	0.170	0.170	0.000	0.000	0.000	0.000
28	A	415	ASN	0	-0.048	-0.035	17.178	0.005	0.005	0.000	0.000	0.000	0.000
29	A	416	THR	0	-0.041	-0.012	18.006	0.006	0.006	0.000	0.000	0.000	0.000
30	A	417	THR	0	-0.017	-0.013	14.650	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	418	ILE	0	-0.011	0.026	17.391	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	419	PRO	0	0.011	-0.001	17.503	0.033	0.033	0.000	0.000	0.000	0.000
33	A	420	THR	0	-0.027	-0.016	20.541	0.001	0.001	0.000	0.000	0.000	0.000
34	A	421	LYS	1	0.829	0.892	23.026	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	422	HIS	0	0.022	0.016	23.678	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	423	SER	0	-0.030	-0.020	28.839	0.000	0.000	0.000	0.000	0.000	0.000
37	A	424	GLN	0	0.018	0.016	32.622	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	425	VAL	0	-0.042	-0.020	35.464	0.002	0.002	0.000	0.000	0.000	0.000
39	A	426	PHE	0	0.043	0.025	36.430	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	427	SER	0	0.047	0.011	41.623	0.003	0.003	0.000	0.000	0.000	0.000
41	A	428	MET	0	-0.037	-0.002	45.219	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	429	GLY	0	0.029	0.008	47.443	0.000	0.000	0.000	0.000	0.000	0.000
43	A	430	GLY	0	0.002	0.006	49.327	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	435	ALA	0	0.003	0.001	49.918	0.001	0.001	0.000	0.000	0.000	0.000
45	A	436	VAL	0	0.012	0.009	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	437	THR	0	-0.023	-0.025	43.806	0.002	0.002	0.000	0.000	0.000	0.000
47	A	438	ILE	0	-0.047	-0.021	38.363	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	439	HIS	0	-0.015	-0.006	39.582	0.001	0.001	0.000	0.000	0.000	0.000
49	A	440	VAL	0	0.013	0.002	33.513	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	441	LEU	0	-0.002	0.003	34.311	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	442	GLN	0	0.033	0.002	26.798	0.003	0.003	0.000	0.000	0.000	0.000
52	A	443	GLY	0	0.024	-0.002	29.664	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	444	GLU	-1	-0.758	-0.868	26.899	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	445	ARG	1	0.747	0.861	30.425	0.067	0.067	0.000	0.000	0.000	0.000
55	A	446	LYS	1	0.866	0.911	33.224	0.061	0.061	0.000	0.000	0.000	0.000
56	A	447	ARG	1	0.926	0.988	36.584	0.056	0.056	0.000	0.000	0.000	0.000
57	A	448	ALA	0	0.009	-0.002	38.076	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	449	ALA	0	-0.006	-0.013	38.633	0.000	0.000	0.000	0.000	0.000	0.000
59	A	450	ASP	-1	-0.861	-0.914	37.541	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	451	ASN	0	-0.032	-0.039	33.513	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	452	LYS	1	0.874	0.931	32.740	0.041	0.041	0.000	0.000	0.000	0.000
62	A	453	SER	0	0.001	-0.022	34.348	0.004	0.004	0.000	0.000	0.000	0.000
63	A	454	LEU	0	-0.031	-0.023	30.795	0.000	0.000	0.000	0.000	0.000	0.000
64	A	455	GLY	0	0.018	0.003	35.052	0.004	0.004	0.000	0.000	0.000	0.000
65	A	456	GLN	0	-0.025	-0.010	38.128	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	457	PHE	0	-0.022	-0.005	37.719	0.002	0.002	0.000	0.000	0.000	0.000
67	A	458	ASN	0	0.047	0.028	42.630	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	459	LEU	0	-0.040	-0.020	43.636	0.002	0.002	0.000	0.000	0.000	0.000
69	A	460	ASP	-1	-0.831	-0.911	46.082	0.000	0.000	0.000	0.000	0.000	0.000
70	A	461	GLY	0	-0.013	-0.004	49.901	0.001	0.001	0.000	0.000	0.000	0.000
71	A	462	ILE	0	-0.044	-0.013	47.672	0.002	0.002	0.000	0.000	0.000	0.000
72	A	463	ASN	0	0.035	0.020	51.118	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	464	PRO	0	0.032	0.008	51.516	0.001	0.001	0.000	0.000	0.000	0.000
74	A	465	ALA	0	0.025	0.029	49.138	0.001	0.001	0.000	0.000	0.000	0.000
75	A	466	PRO	0	0.017	0.009	51.257	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	467	ARG	1	0.911	0.928	51.971	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	468	GLY	0	0.029	0.034	51.597	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	469	MET	0	-0.032	-0.005	46.166	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	470	PRO	0	0.015	-0.003	43.006	0.000	0.000	0.000	0.000	0.000	0.000
80	A	471	GLN	0	-0.042	-0.046	44.652	0.001	0.001	0.000	0.000	0.000	0.000
81	A	472	ILE	0	-0.004	0.005	41.340	0.003	0.003	0.000	0.000	0.000	0.000
82	A	473	GLU	-1	-0.833	-0.915	37.465	0.021	0.021	0.000	0.000	0.000	0.000
83	A	474	VAL	0	0.005	0.012	35.290	0.002	0.002	0.000	0.000	0.000	0.000
84	A	475	THR	0	-0.011	-0.016	32.089	0.002	0.002	0.000	0.000	0.000	0.000
85	A	476	PHE	0	0.007	-0.005	29.374	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	477	ASP	-1	-0.844	-0.912	27.754	0.064	0.064	0.000	0.000	0.000	0.000
87	A	478	ILE	0	0.014	0.013	23.620	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	479	ASP	-1	-0.738	-0.849	24.045	0.077	0.077	0.000	0.000	0.000	0.000
89	A	480	ALA	0	0.012	-0.022	19.979	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	481	ASP	-1	-0.923	-0.946	20.290	0.104	0.104	0.000	0.000	0.000	0.000
91	A	482	GLY	0	0.005	0.007	22.771	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	483	ILE	0	-0.091	-0.047	23.215	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	484	LEU	0	0.000	0.009	27.052	0.006	0.006	0.000	0.000	0.000	0.000
94	A	485	HIS	1	0.761	0.841	28.413	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	486	VAL	0	0.016	0.013	31.226	0.000	0.000	0.000	0.000	0.000	0.000
96	A	487	SER	0	-0.069	-0.054	33.948	0.001	0.001	0.000	0.000	0.000	0.000
97	A	488	ALA	0	0.028	0.015	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	489	LYS	1	0.852	0.924	38.213	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	490	ASP	-1	-0.705	-0.819	41.925	0.007	0.007	0.000	0.000	0.000	0.000
100	A	491	LYS	1	0.820	0.886	39.301	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	492	ASN	0	-0.045	-0.012	45.006	0.001	0.001	0.000	0.000	0.000	0.000
102	A	493	SER	0	-0.070	-0.056	48.136	0.000	0.000	0.000	0.000	0.000	0.000
103	A	494	GLY	0	-0.010	0.001	45.635	0.001	0.001	0.000	0.000	0.000	0.000
104	A	495	LYS	1	0.847	0.921	45.235	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	496	GLU	-1	-0.801	-0.896	38.529	0.025	0.025	0.000	0.000	0.000	0.000
106	A	497	GLN	0	-0.009	0.018	41.830	0.002	0.002	0.000	0.000	0.000	0.000
107	A	498	LYS	1	0.958	0.957	37.045	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	499	ILE	0	-0.008	0.012	35.575	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	500	THR	0	-0.016	-0.005	31.971	0.005	0.005	0.000	0.000	0.000	0.000
110	A	501	ILE	0	-0.021	0.001	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	502	LYS	1	0.986	0.989	31.249	0.004	0.004	0.000	0.000	0.000	0.000
112	A	503	ALA	0	0.108	0.046	27.648	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	504	SER	0	-0.018	-0.017	29.399	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	505	SER	0	-0.079	-0.033	32.071	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	506	GLY	0	-0.003	0.019	29.173	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	507	LEU	0	-0.027	-0.005	28.950	0.000	0.000	0.000	0.000	0.000	0.000
117	A	508	ASN	0	-0.015	-0.031	27.380	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	509	GLU	-1	-0.879	-0.945	21.184	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	510	ASP	-1	-0.826	-0.911	25.247	-0.141	-0.141	0.000	0.000	0.000	0.000
120	A	511	GLU	-1	-0.849	-0.912	27.915	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	512	ILE	0	-0.023	-0.006	23.811	0.000	0.000	0.000	0.000	0.000	0.000
122	A	513	GLN	0	0.003	-0.008	22.765	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	514	LYS	1	0.723	0.859	26.764	0.087	0.087	0.000	0.000	0.000	0.000
124	A	515	MET	0	0.027	0.049	29.085	0.001	0.001	0.000	0.000	0.000	0.000
125	A	516	VAL	0	-0.012	-0.006	24.778	0.003	0.003	0.000	0.000	0.000	0.000
126	A	517	ARG	1	0.881	0.921	28.063	0.144	0.144	0.000	0.000	0.000	0.000
127	A	518	ASP	-1	-0.798	-0.882	30.109	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	519	ALA	0	-0.001	-0.008	30.213	0.007	0.007	0.000	0.000	0.000	0.000
129	A	520	GLU	-1	-0.950	-0.980	26.209	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	521	ALA	0	-0.054	-0.021	31.042	0.003	0.003	0.000	0.000	0.000	0.000
131	A	522	ASN	0	-0.056	-0.041	34.398	0.010	0.010	0.000	0.000	0.000	0.000
132	A	523	ALA	0	0.032	0.030	32.699	0.007	0.007	0.000	0.000	0.000	0.000
133	A	524	GLU	-1	-0.787	-0.886	34.810	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	525	ALA	0	-0.020	-0.011	37.883	0.005	0.005	0.000	0.000	0.000	0.000
135	A	526	ASP	-1	-0.751	-0.861	36.596	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	527	ARG	1	0.854	0.909	36.407	0.070	0.070	0.000	0.000	0.000	0.000
137	A	528	LYS	1	0.820	0.902	38.343	0.069	0.069	0.000	0.000	0.000	0.000
138	A	529	PHE	0	-0.011	0.003	40.609	0.003	0.003	0.000	0.000	0.000	0.000
139	A	530	GLU	-1	-0.788	-0.877	36.740	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	531	GLU	-1	-0.825	-0.901	40.252	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	532	LEU	0	-0.033	0.021	42.548	0.003	0.003	0.000	0.000	0.000	0.000
142	A	533	VAL	0	0.005	0.009	43.564	0.003	0.003	0.000	0.000	0.000	0.000
143	A	534	GLN	0	-0.021	-0.014	38.488	0.003	0.003	0.000	0.000	0.000	0.000
144	A	535	THR	0	-0.018	-0.030	44.222	0.003	0.003	0.000	0.000	0.000	0.000
145	A	536	ARG	1	0.792	0.869	47.340	0.032	0.032	0.000	0.000	0.000	0.000
146	A	537	ASN	0	-0.016	-0.018	44.403	0.002	0.002	0.000	0.000	0.000	0.000
147	A	538	GLN	0	-0.008	-0.004	46.025	0.003	0.003	0.000	0.000	0.000	0.000
148	A	539	GLY	0	0.061	0.011	48.762	0.002	0.002	0.000	0.000	0.000	0.000
149	A	540	ASP	-1	-0.887	-0.941	51.669	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	541	HIS	0	0.009	0.005	50.210	0.001	0.001	0.000	0.000	0.000	0.000
151	A	542	LEU	0	-0.011	0.001	52.285	0.001	0.001	0.000	0.000	0.000	0.000
152	A	543	LEU	0	-0.007	0.015	54.367	0.001	0.001	0.000	0.000	0.000	0.000
153	A	544	HIS	0	-0.043	-0.034	54.637	0.002	0.002	0.000	0.000	0.000	0.000
154	A	545	SER	0	-0.046	-0.019	54.802	0.001	0.001	0.000	0.000	0.000	0.000
155	A	546	THR	0	-0.013	-0.021	56.911	0.001	0.001	0.000	0.000	0.000	0.000
156	A	547	ARG	1	0.899	0.926	59.635	0.013	0.013	0.000	0.000	0.000	0.000
157	A	548	LYS	1	0.835	0.920	57.936	0.004	0.004	0.000	0.000	0.000	0.000
158	A	549	GLN	0	0.026	0.007	57.991	0.000	0.000	0.000	0.000	0.000	0.000
159	A	550	VAL	0	-0.013	0.000	62.091	0.001	0.001	0.000	0.000	0.000	0.000
160	A	551	GLU	-1	-0.872	-0.936	64.983	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	552	GLU	-1	-0.895	-0.941	61.516	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	553	ALA	0	-0.017	-0.001	65.839	0.001	0.001	0.000	0.000	0.000	0.000
163	A	554	GLY	0	0.033	0.017	67.564	0.001	0.001	0.000	0.000	0.000	0.000
164	A	555	ASP	-1	-0.911	-0.967	70.616	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	556	LYS	1	0.764	0.880	68.719	0.003	0.003	0.000	0.000	0.000	0.000
166	A	557	LEU	0	-0.036	-0.022	67.201	0.000	0.000	0.000	0.000	0.000	0.000
167	A	558	PRO	0	-0.013	0.006	70.622	0.000	0.000	0.000	0.000	0.000	0.000
168	A	559	ALA	0	0.039	0.020	72.240	0.000	0.000	0.000	0.000	0.000	0.000
169	A	560	ASP	-1	-0.900	-0.939	73.400	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	561	ASP	-1	-0.802	-0.915	68.460	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	562	LYS	1	0.826	0.904	68.495	0.007	0.007	0.000	0.000	0.000	0.000
172	A	563	THR	0	-0.031	-0.028	68.980	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	564	ALA	0	-0.009	0.004	67.604	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	565	ILE	0	0.029	0.007	63.348	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	566	GLU	-1	-0.815	-0.912	64.553	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	567	SER	0	-0.059	-0.020	65.979	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	568	ALA	0	0.008	0.004	61.967	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	569	LEU	0	-0.024	-0.003	60.345	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	570	THR	0	-0.018	-0.019	61.393	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	571	ALA	0	-0.027	-0.005	61.898	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	572	LEU	0	0.023	0.006	54.806	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	573	GLU	-1	-0.763	-0.864	57.497	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	574	THR	0	-0.072	-0.037	59.075	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	575	ALA	0	-0.006	-0.007	55.994	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	576	LEU	0	-0.013	0.006	52.743	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	577	LYS	1	0.785	0.879	54.098	0.018	0.018	0.000	0.000	0.000	0.000
187	A	578	GLY	0	-0.015	0.003	55.326	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	579	GLU	-1	-0.837	-0.924	49.996	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	580	ASP	-1	-0.877	-0.935	50.191	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	581	LYS	1	0.890	0.944	44.106	0.044	0.044	0.000	0.000	0.000	0.000
191	A	582	ALA	0	0.041	0.027	49.605	0.002	0.002	0.000	0.000	0.000	0.000
192	A	583	ALA	0	-0.011	-0.007	51.565	0.002	0.002	0.000	0.000	0.000	0.000
193	A	584	ILE	0	-0.011	-0.003	50.938	0.002	0.002	0.000	0.000	0.000	0.000
194	A	585	GLU	-1	-0.886	-0.962	47.314	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	586	ALA	0	-0.010	-0.005	51.995	0.002	0.002	0.000	0.000	0.000	0.000
196	A	587	LYS	1	0.775	0.869	55.342	0.022	0.022	0.000	0.000	0.000	0.000
197	A	588	MET	0	-0.015	0.007	50.404	0.001	0.001	0.000	0.000	0.000	0.000
198	A	589	GLN	0	-0.025	-0.006	51.533	0.002	0.002	0.000	0.000	0.000	0.000
199	A	590	GLU	-1	-0.801	-0.882	56.055	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	591	LEU	0	0.012	0.002	57.744	0.001	0.001	0.000	0.000	0.000	0.000
201	A	592	ALA	0	-0.006	0.005	56.227	0.001	0.001	0.000	0.000	0.000	0.000
202	A	593	GLN	0	-0.047	-0.024	58.372	0.001	0.001	0.000	0.000	0.000	0.000
203	A	594	VAL	0	-0.035	-0.009	60.931	0.001	0.001	0.000	0.000	0.000	0.000
204	A	595	SER	0	0.003	-0.008	60.218	0.001	0.001	0.000	0.000	0.000	0.000
205	A	596	GLN	0	-0.061	-0.035	61.366	0.000	0.000	0.000	0.000	0.000	0.000
206	A	597	LYS	1	0.968	0.996	62.847	0.006	0.006	0.000	0.000	0.000	0.000
207	A	598	LEU	0	0.011	0.002	61.704	0.001	0.001	0.000	0.000	0.000	0.000
208	A	599	MET	0	-0.013	-0.009	58.234	0.001	0.001	0.000	0.000	0.000	0.000
209	A	600	GLU	-1	-0.883	-0.938	61.242	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	601	ILE	0	-0.046	-0.019	63.837	0.001	0.001	0.000	0.000	0.000	0.000
211	A	602	ALA	0	-0.017	-0.003	60.151	0.001	0.001	0.000	0.000	0.000	0.000
212	A	603	GLN	0	-0.109	-0.043	57.318	0.001	0.001	0.000	0.000	0.000	0.000
213	A	604	GLN	0	-0.059	-0.016	61.203	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:388:SER)