FMO DATABASE

FMODB ID: KGGK3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2138572.671983
FMO2-HF: Nuclear repulsion	2057172.526572
FMO2-HF: Total energy	-81400.145411
FMO2-MP2: Total energy	-81635.929044

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.
-1.74	1.409	0.009	-1.692	-1.465	0.003

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 : 0.002

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	-0.010	-0.013	3.426	-1.372	1.777	0.009	-1.692	-1.465	0.003
4	A	391	LEU	0	0.005	0.010	5.928	-0.350	-0.350	0.000	0.000	0.000	0.000
5	A	392	LEU	0	-0.015	-0.009	9.250	0.191	0.191	0.000	0.000	0.000	0.000
6	A	393	ASP	-1	-0.870	-0.923	11.700	0.007	0.007	0.000	0.000	0.000	0.000
7	A	394	VAL	0	-0.039	-0.030	14.681	0.024	0.024	0.000	0.000	0.000	0.000
8	A	395	THR	0	-0.008	-0.001	17.412	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	396	PRO	0	0.021	0.016	20.650	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	397	LEU	0	-0.029	-0.031	21.991	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	398	SER	0	-0.060	-0.057	25.146	0.014	0.014	0.000	0.000	0.000	0.000
12	A	399	LEU	0	-0.007	-0.004	25.828	0.003	0.003	0.000	0.000	0.000	0.000
13	A	400	GLY	0	0.033	0.007	29.052	0.002	0.002	0.000	0.000	0.000	0.000
14	A	401	ILE	0	-0.013	0.001	32.350	0.003	0.003	0.000	0.000	0.000	0.000
15	A	402	GLU	-1	-0.843	-0.912	36.103	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	403	THR	0	-0.054	-0.030	38.642	0.003	0.003	0.000	0.000	0.000	0.000
17	A	404	MET	0	0.025	0.001	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	405	GLY	0	0.047	0.019	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	406	GLY	0	0.000	0.018	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	407	VAL	0	0.001	0.002	38.187	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	408	MET	0	-0.031	0.006	31.068	0.004	0.004	0.000	0.000	0.000	0.000
22	A	409	THR	0	-0.039	-0.016	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	410	THR	0	-0.018	-0.019	28.321	0.004	0.004	0.000	0.000	0.000	0.000
24	A	411	LEU	0	-0.046	-0.027	30.312	0.003	0.003	0.000	0.000	0.000	0.000
25	A	412	ILE	0	-0.027	-0.010	24.138	0.006	0.006	0.000	0.000	0.000	0.000
26	A	413	ALA	0	0.038	0.014	23.655	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	414	LYS	1	0.924	0.987	21.476	0.189	0.189	0.000	0.000	0.000	0.000
28	A	415	ASN	0	-0.037	-0.021	17.337	0.005	0.005	0.000	0.000	0.000	0.000
29	A	416	THR	0	-0.038	-0.023	18.036	0.001	0.001	0.000	0.000	0.000	0.000
30	A	417	THR	0	-0.011	-0.014	14.696	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	418	ILE	0	-0.018	0.027	17.256	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	419	PRO	0	0.014	-0.004	17.353	0.032	0.032	0.000	0.000	0.000	0.000
33	A	420	THR	0	-0.012	-0.012	20.413	0.001	0.001	0.000	0.000	0.000	0.000
34	A	421	LYS	1	0.835	0.890	22.846	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	422	HIS	0	0.012	0.017	23.476	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	423	SER	0	-0.022	-0.012	28.588	0.000	0.000	0.000	0.000	0.000	0.000
37	A	424	GLN	0	0.015	0.014	32.330	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	425	VAL	0	-0.043	-0.024	35.023	0.002	0.002	0.000	0.000	0.000	0.000
39	A	426	PHE	0	0.033	0.020	35.799	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	427	SER	0	0.042	0.007	41.073	0.003	0.003	0.000	0.000	0.000	0.000
41	A	428	MET	0	-0.041	-0.003	44.600	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	429	GLY	0	0.044	0.016	47.011	0.000	0.000	0.000	0.000	0.000	0.000
43	A	430	GLY	0	-0.016	0.002	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	435	ALA	0	-0.002	-0.006	49.482	0.001	0.001	0.000	0.000	0.000	0.000
45	A	436	VAL	0	0.019	0.010	43.972	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	437	THR	0	-0.014	-0.013	43.382	0.002	0.002	0.000	0.000	0.000	0.000
47	A	438	ILE	0	-0.036	-0.013	37.962	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	439	HIS	0	-0.003	0.003	39.165	0.001	0.001	0.000	0.000	0.000	0.000
49	A	440	VAL	0	0.007	-0.005	33.095	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	441	LEU	0	0.002	0.009	34.054	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	442	GLN	0	0.040	0.008	26.554	0.003	0.003	0.000	0.000	0.000	0.000
52	A	443	GLY	0	0.005	-0.007	29.593	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	444	GLU	-1	-0.782	-0.891	26.661	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	445	ARG	1	0.777	0.868	30.131	0.076	0.076	0.000	0.000	0.000	0.000
55	A	446	LYS	1	0.873	0.915	32.950	0.069	0.069	0.000	0.000	0.000	0.000
56	A	447	ARG	1	0.932	0.987	36.198	0.061	0.061	0.000	0.000	0.000	0.000
57	A	448	ALA	0	0.032	0.005	37.793	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	449	ALA	0	-0.030	-0.021	38.318	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	450	ASP	-1	-0.861	-0.923	36.996	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	451	ASN	0	-0.046	-0.031	33.298	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	452	LYS	1	0.872	0.936	32.591	0.046	0.046	0.000	0.000	0.000	0.000
62	A	453	SER	0	-0.005	-0.026	34.328	0.003	0.003	0.000	0.000	0.000	0.000
63	A	454	LEU	0	-0.028	-0.031	30.323	0.000	0.000	0.000	0.000	0.000	0.000
64	A	455	GLY	0	0.005	-0.003	34.838	0.004	0.004	0.000	0.000	0.000	0.000
65	A	456	GLN	0	-0.022	-0.013	37.863	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	457	PHE	0	-0.024	-0.007	37.544	0.002	0.002	0.000	0.000	0.000	0.000
67	A	458	ASN	0	0.077	0.054	42.463	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	459	LEU	0	-0.041	-0.019	43.429	0.002	0.002	0.000	0.000	0.000	0.000
69	A	460	ASP	-1	-0.880	-0.945	45.902	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	461	GLY	0	-0.019	-0.010	49.676	0.001	0.001	0.000	0.000	0.000	0.000
71	A	462	ILE	0	-0.031	-0.012	47.379	0.002	0.002	0.000	0.000	0.000	0.000
72	A	463	ASN	0	0.015	0.010	50.815	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	464	PRO	0	0.031	0.004	50.961	0.001	0.001	0.000	0.000	0.000	0.000
74	A	465	ALA	0	0.000	0.015	48.873	0.001	0.001	0.000	0.000	0.000	0.000
75	A	466	PRO	0	0.035	0.012	50.931	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	467	ARG	1	0.905	0.931	51.653	0.000	0.000	0.000	0.000	0.000	0.000
77	A	468	GLY	0	0.034	0.032	51.390	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	469	MET	0	-0.029	0.000	46.155	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	470	PRO	0	0.016	-0.009	42.965	0.001	0.001	0.000	0.000	0.000	0.000
80	A	471	GLN	0	-0.020	-0.032	44.460	0.001	0.001	0.000	0.000	0.000	0.000
81	A	472	ILE	0	-0.010	0.008	40.941	0.002	0.002	0.000	0.000	0.000	0.000
82	A	473	GLU	-1	-0.819	-0.892	37.004	0.018	0.018	0.000	0.000	0.000	0.000
83	A	474	VAL	0	0.008	0.004	34.887	0.002	0.002	0.000	0.000	0.000	0.000
84	A	475	THR	0	-0.002	-0.010	31.546	0.001	0.001	0.000	0.000	0.000	0.000
85	A	476	PHE	0	-0.002	-0.008	29.006	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	477	ASP	-1	-0.836	-0.911	27.522	0.062	0.062	0.000	0.000	0.000	0.000
87	A	478	ILE	0	0.007	0.009	23.369	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	479	ASP	-1	-0.720	-0.848	23.830	0.074	0.074	0.000	0.000	0.000	0.000
89	A	480	ALA	0	0.013	-0.015	20.082	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	481	ASP	-1	-0.931	-0.947	20.296	0.103	0.103	0.000	0.000	0.000	0.000
91	A	482	GLY	0	-0.015	-0.007	22.691	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	483	ILE	0	-0.084	-0.042	23.144	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	484	LEU	0	-0.009	0.007	26.907	0.006	0.006	0.000	0.000	0.000	0.000
94	A	485	HIS	1	0.748	0.843	28.414	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	486	VAL	0	0.028	0.022	31.330	0.001	0.001	0.000	0.000	0.000	0.000
96	A	487	SER	0	-0.066	-0.041	33.849	0.001	0.001	0.000	0.000	0.000	0.000
97	A	488	ALA	0	0.031	0.016	36.641	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	489	LYS	1	0.903	0.948	38.557	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	490	ASP	-1	-0.707	-0.823	41.599	0.005	0.005	0.000	0.000	0.000	0.000
100	A	491	LYS	1	0.812	0.891	39.212	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	492	ASN	0	-0.046	-0.010	44.629	0.002	0.002	0.000	0.000	0.000	0.000
102	A	493	SER	0	-0.057	-0.059	48.080	0.001	0.001	0.000	0.000	0.000	0.000
103	A	494	GLY	0	-0.002	0.006	45.243	0.001	0.001	0.000	0.000	0.000	0.000
104	A	495	LYS	1	0.836	0.917	45.030	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	496	GLU	-1	-0.866	-0.944	38.546	0.023	0.023	0.000	0.000	0.000	0.000
106	A	497	GLN	0	-0.018	0.013	41.558	0.002	0.002	0.000	0.000	0.000	0.000
107	A	498	LYS	1	0.966	0.965	36.844	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	499	ILE	0	-0.011	0.012	35.658	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	500	THR	0	-0.009	-0.011	32.072	0.003	0.003	0.000	0.000	0.000	0.000
110	A	501	ILE	0	-0.015	0.000	31.131	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	502	LYS	1	0.970	0.986	31.272	0.008	0.008	0.000	0.000	0.000	0.000
112	A	503	ALA	0	0.110	0.044	27.444	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	504	SER	0	-0.015	-0.013	29.212	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	505	SER	0	-0.063	-0.021	31.721	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	506	GLY	0	0.014	0.019	29.034	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	507	LEU	0	-0.025	-0.006	28.683	0.000	0.000	0.000	0.000	0.000	0.000
117	A	508	ASN	0	-0.009	-0.021	27.184	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	509	GLU	-1	-0.884	-0.953	20.969	-0.175	-0.175	0.000	0.000	0.000	0.000
119	A	510	ASP	-1	-0.887	-0.951	25.164	-0.150	-0.150	0.000	0.000	0.000	0.000
120	A	511	GLU	-1	-0.928	-0.956	27.897	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	512	ILE	0	-0.011	-0.004	23.594	0.000	0.000	0.000	0.000	0.000	0.000
122	A	513	GLN	0	0.015	0.000	21.918	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	514	LYS	1	0.773	0.869	26.354	0.094	0.094	0.000	0.000	0.000	0.000
124	A	515	MET	0	0.040	0.071	28.832	0.002	0.002	0.000	0.000	0.000	0.000
125	A	516	VAL	0	0.003	-0.009	24.211	0.002	0.002	0.000	0.000	0.000	0.000
126	A	517	ARG	1	0.979	0.991	27.322	0.159	0.159	0.000	0.000	0.000	0.000
127	A	518	ASP	-1	-0.825	-0.897	29.465	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	519	ALA	0	0.012	-0.005	29.542	0.007	0.007	0.000	0.000	0.000	0.000
129	A	520	GLU	-1	-0.974	-0.980	25.901	-0.185	-0.185	0.000	0.000	0.000	0.000
130	A	521	ALA	0	-0.056	-0.023	30.659	0.004	0.004	0.000	0.000	0.000	0.000
131	A	522	ASN	0	-0.069	-0.043	33.928	0.011	0.011	0.000	0.000	0.000	0.000
132	A	523	ALA	0	0.069	0.048	32.316	0.007	0.007	0.000	0.000	0.000	0.000
133	A	524	GLU	-1	-0.892	-0.952	34.310	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	525	ALA	0	-0.032	-0.017	37.444	0.006	0.006	0.000	0.000	0.000	0.000
135	A	526	ASP	-1	-0.743	-0.849	35.631	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	527	ARG	1	0.894	0.937	35.842	0.076	0.076	0.000	0.000	0.000	0.000
137	A	528	LYS	1	0.853	0.915	37.789	0.074	0.074	0.000	0.000	0.000	0.000
138	A	529	PHE	0	-0.030	-0.006	39.881	0.004	0.004	0.000	0.000	0.000	0.000
139	A	530	GLU	-1	-0.787	-0.883	36.296	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	531	GLU	-1	-0.805	-0.886	39.553	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	532	LEU	0	-0.023	0.012	41.959	0.004	0.004	0.000	0.000	0.000	0.000
142	A	533	VAL	0	0.008	0.014	43.056	0.003	0.003	0.000	0.000	0.000	0.000
143	A	534	GLN	0	-0.013	-0.007	38.076	0.003	0.003	0.000	0.000	0.000	0.000
144	A	535	THR	0	-0.011	-0.020	43.799	0.003	0.003	0.000	0.000	0.000	0.000
145	A	536	ARG	1	0.820	0.881	46.830	0.036	0.036	0.000	0.000	0.000	0.000
146	A	537	ASN	0	-0.023	-0.012	44.308	0.002	0.002	0.000	0.000	0.000	0.000
147	A	538	GLN	0	-0.021	-0.002	45.936	0.003	0.003	0.000	0.000	0.000	0.000
148	A	539	GLY	0	0.067	0.008	48.657	0.002	0.002	0.000	0.000	0.000	0.000
149	A	540	ASP	-1	-0.887	-0.941	51.204	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	541	HIS	0	0.008	0.006	50.024	0.002	0.002	0.000	0.000	0.000	0.000
151	A	542	LEU	0	-0.010	-0.004	52.094	0.002	0.002	0.000	0.000	0.000	0.000
152	A	543	LEU	0	-0.006	0.013	54.328	0.001	0.001	0.000	0.000	0.000	0.000
153	A	544	HIS	0	-0.047	-0.040	54.251	0.002	0.002	0.000	0.000	0.000	0.000
154	A	545	SER	0	-0.029	-0.004	54.612	0.002	0.002	0.000	0.000	0.000	0.000
155	A	546	THR	0	-0.028	-0.028	56.714	0.001	0.001	0.000	0.000	0.000	0.000
156	A	547	ARG	1	0.893	0.926	59.473	0.015	0.015	0.000	0.000	0.000	0.000
157	A	548	LYS	1	0.859	0.952	58.006	0.005	0.005	0.000	0.000	0.000	0.000
158	A	549	GLN	0	0.007	-0.011	58.299	0.000	0.000	0.000	0.000	0.000	0.000
159	A	550	VAL	0	-0.030	-0.010	62.021	0.001	0.001	0.000	0.000	0.000	0.000
160	A	551	GLU	-1	-0.929	-0.964	64.637	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	552	GLU	-1	-0.917	-0.968	61.344	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	553	ALA	0	-0.036	-0.012	65.592	0.001	0.001	0.000	0.000	0.000	0.000
163	A	554	GLY	0	0.032	0.019	67.422	0.001	0.001	0.000	0.000	0.000	0.000
164	A	555	ASP	-1	-0.917	-0.967	70.508	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	556	LYS	1	0.794	0.901	68.525	0.004	0.004	0.000	0.000	0.000	0.000
166	A	557	LEU	0	-0.039	-0.016	67.191	0.000	0.000	0.000	0.000	0.000	0.000
167	A	558	PRO	0	0.008	0.018	70.371	0.000	0.000	0.000	0.000	0.000	0.000
168	A	559	ALA	0	0.041	0.007	72.020	0.000	0.000	0.000	0.000	0.000	0.000
169	A	560	ASP	-1	-0.903	-0.949	73.213	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	561	ASP	-1	-0.820	-0.923	68.282	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	562	LYS	1	0.869	0.926	68.289	0.009	0.009	0.000	0.000	0.000	0.000
172	A	563	THR	0	-0.022	-0.017	68.945	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	564	ALA	0	0.001	0.005	67.283	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	565	ILE	0	0.028	0.003	63.398	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	566	GLU	-1	-0.831	-0.907	64.430	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	567	SER	0	-0.059	-0.031	65.754	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	568	ALA	0	0.003	0.004	61.794	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	569	LEU	0	-0.004	0.001	60.162	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	570	THR	0	-0.030	-0.014	61.113	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	571	ALA	0	-0.016	-0.006	61.549	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	572	LEU	0	0.025	0.013	54.597	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	573	GLU	-1	-0.771	-0.872	57.159	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	574	THR	0	-0.082	-0.051	58.226	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	575	ALA	0	0.009	0.004	55.587	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	576	LEU	0	-0.030	0.001	52.321	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	577	LYS	1	0.802	0.897	53.561	0.020	0.020	0.000	0.000	0.000	0.000
187	A	578	GLY	0	-0.014	0.011	54.847	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	579	GLU	-1	-0.866	-0.940	50.187	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	580	ASP	-1	-0.882	-0.931	50.021	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	581	LYS	1	0.904	0.938	43.456	0.049	0.049	0.000	0.000	0.000	0.000
191	A	582	ALA	0	0.048	0.027	49.261	0.002	0.002	0.000	0.000	0.000	0.000
192	A	583	ALA	0	-0.020	-0.003	50.846	0.002	0.002	0.000	0.000	0.000	0.000
193	A	584	ILE	0	-0.015	-0.010	50.538	0.002	0.002	0.000	0.000	0.000	0.000
194	A	585	GLU	-1	-0.897	-0.960	47.023	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	586	ALA	0	-0.007	-0.002	51.708	0.002	0.002	0.000	0.000	0.000	0.000
196	A	587	LYS	1	0.793	0.876	54.972	0.024	0.024	0.000	0.000	0.000	0.000
197	A	588	MET	0	-0.029	0.003	50.319	0.001	0.001	0.000	0.000	0.000	0.000
198	A	589	GLN	0	-0.028	-0.014	51.553	0.001	0.001	0.000	0.000	0.000	0.000
199	A	590	GLU	-1	-0.801	-0.880	55.716	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	591	LEU	0	0.009	0.003	57.735	0.001	0.001	0.000	0.000	0.000	0.000
201	A	592	ALA	0	-0.009	-0.001	56.140	0.001	0.001	0.000	0.000	0.000	0.000
202	A	593	GLN	0	-0.038	-0.022	58.287	0.001	0.001	0.000	0.000	0.000	0.000
203	A	594	VAL	0	-0.044	-0.004	60.664	0.001	0.001	0.000	0.000	0.000	0.000
204	A	595	SER	0	-0.007	-0.014	60.282	0.001	0.001	0.000	0.000	0.000	0.000
205	A	596	GLN	0	-0.047	-0.023	60.940	0.000	0.000	0.000	0.000	0.000	0.000
206	A	597	LYS	1	0.993	1.008	62.892	0.007	0.007	0.000	0.000	0.000	0.000
207	A	598	LEU	0	0.004	-0.004	61.645	0.001	0.001	0.000	0.000	0.000	0.000
208	A	599	MET	0	-0.018	-0.011	58.355	0.001	0.001	0.000	0.000	0.000	0.000
209	A	600	GLU	-1	-0.873	-0.940	61.212	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	601	ILE	0	-0.046	-0.025	63.668	0.001	0.001	0.000	0.000	0.000	0.000
211	A	602	ALA	0	-0.027	-0.007	60.311	0.001	0.001	0.000	0.000	0.000	0.000
212	A	603	GLN	0	-0.092	-0.039	57.277	0.001	0.001	0.000	0.000	0.000	0.000
213	A	604	GLN	0	-0.066	-0.013	61.252	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)