FMO DATABASE

FMODB ID: QVVKY

Calculation Name: 4JNF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JNF

Chain ID: A

ChEMBL ID:

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136845.875248
FMO2-HF: Nuclear repulsion	2055446.65595
FMO2-HF: Total energy	-81399.219298
FMO2-MP2: Total energy	-81634.961148

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.
-1.871	1.166	-0.002	-1.604	-1.431	0.004

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 : -0.003 / 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	-0.012	-0.016	3.556	-1.379	1.658	-0.002	-1.604	-1.431	0.004
4	A	391	LEU	0	0.002	0.010	6.094	-0.292	-0.292	0.000	0.000	0.000	0.000
5	A	392	LEU	0	-0.023	-0.016	8.925	0.056	0.056	0.000	0.000	0.000	0.000
6	A	393	ASP	-1	-0.850	-0.908	11.313	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	394	VAL	0	-0.045	-0.030	14.388	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	395	THR	0	-0.020	-0.013	17.050	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	396	PRO	0	0.041	0.026	20.281	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	397	LEU	0	-0.051	-0.038	21.598	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	398	SER	0	-0.074	-0.063	24.771	0.000	0.000	0.000	0.000	0.000	0.000
12	A	399	LEU	0	-0.002	-0.001	25.578	0.004	0.004	0.000	0.000	0.000	0.000
13	A	400	GLY	0	0.031	0.005	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	401	ILE	0	-0.013	0.002	32.024	0.002	0.002	0.000	0.000	0.000	0.000
15	A	402	GLU	-1	-0.857	-0.917	35.774	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	403	THR	0	-0.053	-0.039	38.437	0.001	0.001	0.000	0.000	0.000	0.000
17	A	404	MET	0	0.019	-0.002	40.877	0.000	0.000	0.000	0.000	0.000	0.000
18	A	405	GLY	0	0.032	0.012	43.815	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	406	GLY	0	0.003	0.017	42.608	0.000	0.000	0.000	0.000	0.000	0.000
20	A	407	VAL	0	0.000	0.003	37.840	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	408	MET	0	-0.039	0.006	30.469	0.001	0.001	0.000	0.000	0.000	0.000
22	A	409	THR	0	-0.032	-0.007	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	410	THR	0	-0.007	-0.014	27.988	0.002	0.002	0.000	0.000	0.000	0.000
24	A	411	LEU	0	-0.048	-0.029	30.035	0.001	0.001	0.000	0.000	0.000	0.000
25	A	412	ILE	0	-0.019	-0.002	23.804	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	413	ALA	0	0.034	0.011	23.344	0.001	0.001	0.000	0.000	0.000	0.000
27	A	414	LYS	1	0.968	1.000	21.375	0.101	0.101	0.000	0.000	0.000	0.000
28	A	415	ASN	0	-0.034	-0.017	17.507	0.002	0.002	0.000	0.000	0.000	0.000
29	A	416	THR	0	-0.042	-0.028	17.728	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	417	THR	0	-0.008	-0.012	14.569	0.003	0.003	0.000	0.000	0.000	0.000
31	A	418	ILE	0	-0.012	0.026	16.966	0.000	0.000	0.000	0.000	0.000	0.000
32	A	419	PRO	0	0.009	-0.004	17.072	0.002	0.002	0.000	0.000	0.000	0.000
33	A	420	THR	0	-0.019	-0.020	20.110	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	421	LYS	1	0.946	0.965	22.566	0.046	0.046	0.000	0.000	0.000	0.000
35	A	422	HIS	0	0.010	0.022	23.271	0.000	0.000	0.000	0.000	0.000	0.000
36	A	423	SER	0	-0.021	-0.010	28.312	0.002	0.002	0.000	0.000	0.000	0.000
37	A	424	GLN	0	0.030	0.025	32.048	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	425	VAL	0	-0.047	-0.024	34.762	0.002	0.002	0.000	0.000	0.000	0.000
39	A	426	PHE	0	0.032	0.016	35.640	0.000	0.000	0.000	0.000	0.000	0.000
40	A	427	SER	0	0.027	-0.002	40.822	0.001	0.001	0.000	0.000	0.000	0.000
41	A	428	MET	0	-0.034	0.006	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	429	GLY	0	0.038	0.015	46.741	0.000	0.000	0.000	0.000	0.000	0.000
43	A	430	GLY	0	-0.014	0.004	48.822	0.000	0.000	0.000	0.000	0.000	0.000
44	A	435	ALA	0	0.001	-0.008	49.117	0.000	0.000	0.000	0.000	0.000	0.000
45	A	436	VAL	0	0.014	0.009	43.822	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	437	THR	0	-0.006	-0.007	42.966	0.001	0.001	0.000	0.000	0.000	0.000
47	A	438	ILE	0	-0.035	-0.013	37.615	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	439	HIS	0	-0.004	-0.005	38.750	0.000	0.000	0.000	0.000	0.000	0.000
49	A	440	VAL	0	0.006	-0.005	32.744	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	441	LEU	0	-0.005	0.003	33.708	0.001	0.001	0.000	0.000	0.000	0.000
51	A	442	GLN	0	0.064	0.023	26.272	0.001	0.001	0.000	0.000	0.000	0.000
52	A	443	GLY	0	0.005	-0.005	29.209	0.002	0.002	0.000	0.000	0.000	0.000
53	A	444	GLU	-1	-0.774	-0.877	26.623	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	445	ARG	1	0.872	0.935	29.905	0.046	0.046	0.000	0.000	0.000	0.000
55	A	446	LYS	1	0.973	0.992	32.010	0.053	0.053	0.000	0.000	0.000	0.000
56	A	447	ARG	1	0.943	0.987	36.036	0.035	0.035	0.000	0.000	0.000	0.000
57	A	448	ALA	0	0.032	0.006	37.435	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	449	ALA	0	-0.036	-0.027	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	450	ASP	-1	-0.911	-0.944	36.703	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	451	ASN	0	-0.060	-0.039	32.925	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	452	LYS	1	0.919	0.976	32.198	0.039	0.039	0.000	0.000	0.000	0.000
62	A	453	SER	0	-0.019	-0.024	33.942	0.000	0.000	0.000	0.000	0.000	0.000
63	A	454	LEU	0	-0.046	-0.040	29.945	0.000	0.000	0.000	0.000	0.000	0.000
64	A	455	GLY	0	0.009	0.004	34.453	0.001	0.001	0.000	0.000	0.000	0.000
65	A	456	GLN	0	-0.018	-0.014	37.489	0.000	0.000	0.000	0.000	0.000	0.000
66	A	457	PHE	0	-0.028	-0.008	37.312	0.001	0.001	0.000	0.000	0.000	0.000
67	A	458	ASN	0	0.076	0.050	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	459	LEU	0	-0.034	-0.014	43.012	0.000	0.000	0.000	0.000	0.000	0.000
69	A	460	ASP	-1	-0.874	-0.941	45.601	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	461	GLY	0	-0.029	-0.019	49.374	0.000	0.000	0.000	0.000	0.000	0.000
71	A	462	ILE	0	-0.043	-0.015	47.162	0.000	0.000	0.000	0.000	0.000	0.000
72	A	463	ASN	0	0.005	0.001	50.543	0.000	0.000	0.000	0.000	0.000	0.000
73	A	464	PRO	0	0.030	0.007	50.715	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	465	ALA	0	0.007	0.016	48.588	0.001	0.001	0.000	0.000	0.000	0.000
75	A	466	PRO	0	0.037	0.016	50.633	0.000	0.000	0.000	0.000	0.000	0.000
76	A	467	ARG	1	0.903	0.929	51.337	0.017	0.017	0.000	0.000	0.000	0.000
77	A	468	GLY	0	0.029	0.028	51.119	0.000	0.000	0.000	0.000	0.000	0.000
78	A	469	MET	0	-0.039	-0.005	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	470	PRO	0	0.031	-0.001	42.773	0.000	0.000	0.000	0.000	0.000	0.000
80	A	471	GLN	0	-0.039	-0.042	44.171	0.000	0.000	0.000	0.000	0.000	0.000
81	A	472	ILE	0	-0.008	0.009	40.615	0.000	0.000	0.000	0.000	0.000	0.000
82	A	473	GLU	-1	-0.940	-0.967	36.535	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	474	VAL	0	0.003	0.005	34.414	0.001	0.001	0.000	0.000	0.000	0.000
84	A	475	THR	0	-0.007	-0.013	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	476	PHE	0	-0.012	-0.012	28.648	0.002	0.002	0.000	0.000	0.000	0.000
86	A	477	ASP	-1	-0.907	-0.969	27.233	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	478	ILE	0	0.002	0.008	22.761	0.002	0.002	0.000	0.000	0.000	0.000
88	A	479	ASP	-1	-0.733	-0.874	23.548	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	480	ALA	0	0.000	-0.024	19.776	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	481	ASP	-1	-0.927	-0.942	20.096	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	482	GLY	0	-0.026	-0.012	22.405	0.000	0.000	0.000	0.000	0.000	0.000
92	A	483	ILE	0	-0.084	-0.037	22.877	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	484	LEU	0	-0.014	0.002	26.622	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	485	HIS	1	0.773	0.882	28.213	0.037	0.037	0.000	0.000	0.000	0.000
95	A	486	VAL	0	0.033	0.025	31.028	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	487	SER	0	-0.019	-0.013	33.540	0.001	0.001	0.000	0.000	0.000	0.000
97	A	488	ALA	0	0.024	0.015	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	489	LYS	1	0.976	0.989	38.980	0.029	0.029	0.000	0.000	0.000	0.000
99	A	490	ASP	-1	-0.727	-0.856	41.315	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	491	LYS	1	0.893	0.936	40.279	0.030	0.030	0.000	0.000	0.000	0.000
101	A	492	ASN	0	-0.031	-0.006	44.294	0.001	0.001	0.000	0.000	0.000	0.000
102	A	493	SER	0	-0.067	-0.042	47.725	0.001	0.001	0.000	0.000	0.000	0.000
103	A	494	GLY	0	-0.001	0.002	44.901	0.001	0.001	0.000	0.000	0.000	0.000
104	A	495	LYS	1	0.868	0.938	44.705	0.019	0.019	0.000	0.000	0.000	0.000
105	A	496	GLU	-1	-0.923	-0.974	38.552	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	497	GLN	0	-0.018	0.010	41.273	0.001	0.001	0.000	0.000	0.000	0.000
107	A	498	LYS	1	0.958	0.963	36.510	0.024	0.024	0.000	0.000	0.000	0.000
108	A	499	ILE	0	-0.007	0.011	35.296	0.001	0.001	0.000	0.000	0.000	0.000
109	A	500	THR	0	-0.017	-0.018	31.811	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	501	ILE	0	0.001	0.006	30.735	0.001	0.001	0.000	0.000	0.000	0.000
111	A	502	LYS	1	0.960	0.979	31.050	0.025	0.025	0.000	0.000	0.000	0.000
112	A	503	ALA	0	0.120	0.049	27.516	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	504	SER	0	-0.047	-0.027	29.187	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	505	SER	0	-0.041	-0.015	31.805	0.001	0.001	0.000	0.000	0.000	0.000
115	A	506	GLY	0	-0.008	-0.004	28.860	0.000	0.000	0.000	0.000	0.000	0.000
116	A	507	LEU	0	-0.031	-0.016	28.411	0.002	0.002	0.000	0.000	0.000	0.000
117	A	508	ASN	0	0.008	0.005	27.277	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	509	GLU	-1	-0.872	-0.957	20.992	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	510	ASP	-1	-0.892	-0.943	25.281	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	511	GLU	-1	-0.946	-0.978	27.998	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	512	ILE	0	-0.009	-0.004	23.393	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	513	GLN	0	0.007	-0.004	22.106	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	514	LYS	1	0.821	0.903	26.327	0.045	0.045	0.000	0.000	0.000	0.000
124	A	515	MET	0	0.011	0.044	28.424	0.001	0.001	0.000	0.000	0.000	0.000
125	A	516	VAL	0	-0.011	-0.013	24.209	0.000	0.000	0.000	0.000	0.000	0.000
126	A	517	ARG	1	0.968	0.983	27.330	0.067	0.067	0.000	0.000	0.000	0.000
127	A	518	ASP	-1	-0.837	-0.912	29.422	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	519	ALA	0	-0.013	-0.013	29.712	0.003	0.003	0.000	0.000	0.000	0.000
129	A	520	GLU	-1	-0.986	-0.986	26.003	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	521	ALA	0	-0.047	-0.020	30.711	0.003	0.003	0.000	0.000	0.000	0.000
131	A	522	ASN	0	-0.069	-0.038	33.898	0.006	0.006	0.000	0.000	0.000	0.000
132	A	523	ALA	0	0.073	0.051	32.482	0.002	0.002	0.000	0.000	0.000	0.000
133	A	524	GLU	-1	-0.975	-0.996	34.488	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	525	ALA	0	-0.020	-0.017	37.622	0.002	0.002	0.000	0.000	0.000	0.000
135	A	526	ASP	-1	-0.763	-0.880	35.312	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	527	ARG	1	0.940	0.979	36.160	0.042	0.042	0.000	0.000	0.000	0.000
137	A	528	LYS	1	0.919	0.953	38.000	0.035	0.035	0.000	0.000	0.000	0.000
138	A	529	PHE	0	-0.043	-0.012	39.762	0.002	0.002	0.000	0.000	0.000	0.000
139	A	530	GLU	-1	-0.866	-0.946	36.365	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	531	GLU	-1	-0.883	-0.950	39.299	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	532	LEU	0	-0.034	-0.007	42.107	0.001	0.001	0.000	0.000	0.000	0.000
142	A	533	VAL	0	0.000	0.007	42.880	0.002	0.002	0.000	0.000	0.000	0.000
143	A	534	GLN	0	-0.019	-0.010	38.226	0.002	0.002	0.000	0.000	0.000	0.000
144	A	535	THR	0	0.007	-0.001	43.674	0.001	0.001	0.000	0.000	0.000	0.000
145	A	536	ARG	1	0.900	0.931	46.825	0.026	0.026	0.000	0.000	0.000	0.000
146	A	537	ASN	0	0.001	-0.002	44.088	0.002	0.002	0.000	0.000	0.000	0.000
147	A	538	GLN	0	-0.036	-0.008	45.339	0.000	0.000	0.000	0.000	0.000	0.000
148	A	539	GLY	0	0.058	0.009	48.439	0.001	0.001	0.000	0.000	0.000	0.000
149	A	540	ASP	-1	-0.904	-0.958	50.849	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	541	HIS	0	0.013	0.007	49.758	0.001	0.001	0.000	0.000	0.000	0.000
151	A	542	LEU	0	-0.019	-0.006	51.843	0.001	0.001	0.000	0.000	0.000	0.000
152	A	543	LEU	0	-0.003	0.010	54.094	0.001	0.001	0.000	0.000	0.000	0.000
153	A	544	HIS	0	-0.035	-0.024	54.157	0.001	0.001	0.000	0.000	0.000	0.000
154	A	545	SER	0	-0.055	-0.014	54.381	0.001	0.001	0.000	0.000	0.000	0.000
155	A	546	THR	0	0.020	-0.008	56.480	0.001	0.001	0.000	0.000	0.000	0.000
156	A	547	ARG	1	0.908	0.931	59.247	0.017	0.017	0.000	0.000	0.000	0.000
157	A	548	LYS	1	0.907	0.970	56.869	0.018	0.018	0.000	0.000	0.000	0.000
158	A	549	GLN	0	0.012	-0.003	57.959	0.000	0.000	0.000	0.000	0.000	0.000
159	A	550	VAL	0	-0.028	-0.009	61.791	0.001	0.001	0.000	0.000	0.000	0.000
160	A	551	GLU	-1	-0.958	-0.978	64.398	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	552	GLU	-1	-0.983	-1.000	61.148	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	553	ALA	0	-0.054	-0.012	65.341	0.000	0.000	0.000	0.000	0.000	0.000
163	A	554	GLY	0	0.029	0.012	67.168	0.000	0.000	0.000	0.000	0.000	0.000
164	A	555	ASP	-1	-0.922	-0.970	70.271	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	556	LYS	1	0.848	0.929	69.129	0.012	0.012	0.000	0.000	0.000	0.000
166	A	557	LEU	0	-0.033	-0.012	67.016	0.000	0.000	0.000	0.000	0.000	0.000
167	A	558	PRO	0	0.000	0.012	70.128	0.000	0.000	0.000	0.000	0.000	0.000
168	A	559	ALA	0	0.037	0.004	71.822	0.000	0.000	0.000	0.000	0.000	0.000
169	A	560	ASP	-1	-0.889	-0.947	73.119	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	561	ASP	-1	-0.817	-0.923	68.077	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	562	LYS	1	0.916	0.963	68.156	0.012	0.012	0.000	0.000	0.000	0.000
172	A	563	THR	0	-0.018	-0.009	68.761	0.000	0.000	0.000	0.000	0.000	0.000
173	A	564	ALA	0	-0.002	-0.002	67.259	0.000	0.000	0.000	0.000	0.000	0.000
174	A	565	ILE	0	0.030	0.003	63.205	0.000	0.000	0.000	0.000	0.000	0.000
175	A	566	GLU	-1	-0.913	-0.959	64.300	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	567	SER	0	-0.032	-0.016	65.631	0.000	0.000	0.000	0.000	0.000	0.000
177	A	568	ALA	0	0.000	0.006	61.746	0.000	0.000	0.000	0.000	0.000	0.000
178	A	569	LEU	0	-0.010	-0.007	59.975	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	570	THR	0	-0.007	0.004	60.991	0.000	0.000	0.000	0.000	0.000	0.000
180	A	571	ALA	0	-0.022	-0.017	61.687	0.000	0.000	0.000	0.000	0.000	0.000
181	A	572	LEU	0	0.018	0.012	54.547	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	573	GLU	-1	-0.887	-0.936	57.127	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	574	THR	0	-0.062	-0.039	58.139	0.000	0.000	0.000	0.000	0.000	0.000
184	A	575	ALA	0	0.001	-0.002	55.686	0.000	0.000	0.000	0.000	0.000	0.000
185	A	576	LEU	0	-0.033	-0.003	52.232	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	577	LYS	1	0.894	0.956	53.504	0.017	0.017	0.000	0.000	0.000	0.000
187	A	578	GLY	0	-0.002	0.018	54.989	0.000	0.000	0.000	0.000	0.000	0.000
188	A	579	GLU	-1	-0.968	-0.996	50.382	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	580	ASP	-1	-0.884	-0.932	50.231	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	581	LYS	1	0.942	0.956	44.097	0.030	0.030	0.000	0.000	0.000	0.000
191	A	582	ALA	0	0.055	0.031	49.451	0.000	0.000	0.000	0.000	0.000	0.000
192	A	583	ALA	0	-0.010	0.002	51.033	0.001	0.001	0.000	0.000	0.000	0.000
193	A	584	ILE	0	-0.013	-0.009	50.780	0.001	0.001	0.000	0.000	0.000	0.000
194	A	585	GLU	-1	-0.909	-0.963	47.173	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	586	ALA	0	-0.005	0.000	51.871	0.000	0.000	0.000	0.000	0.000	0.000
196	A	587	LYS	1	0.923	0.960	55.138	0.018	0.018	0.000	0.000	0.000	0.000
197	A	588	MET	0	-0.032	-0.004	50.014	0.000	0.000	0.000	0.000	0.000	0.000
198	A	589	GLN	0	-0.026	-0.015	52.083	0.001	0.001	0.000	0.000	0.000	0.000
199	A	590	GLU	-1	-0.914	-0.953	55.855	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	591	LEU	0	0.001	-0.001	57.568	0.001	0.001	0.000	0.000	0.000	0.000
201	A	592	ALA	0	-0.011	0.003	56.133	0.000	0.000	0.000	0.000	0.000	0.000
202	A	593	GLN	0	-0.040	-0.024	58.281	0.000	0.000	0.000	0.000	0.000	0.000
203	A	594	VAL	0	-0.038	-0.001	60.777	0.001	0.001	0.000	0.000	0.000	0.000
204	A	595	SER	0	-0.013	-0.020	60.137	0.000	0.000	0.000	0.000	0.000	0.000
205	A	596	GLN	0	0.020	0.011	59.536	0.000	0.000	0.000	0.000	0.000	0.000
206	A	597	LYS	1	0.983	1.004	62.752	0.013	0.013	0.000	0.000	0.000	0.000
207	A	598	LEU	0	0.003	-0.002	61.465	0.000	0.000	0.000	0.000	0.000	0.000
208	A	599	MET	0	-0.017	-0.011	58.217	0.000	0.000	0.000	0.000	0.000	0.000
209	A	600	GLU	-1	-0.939	-0.978	60.996	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	601	ILE	0	-0.047	-0.028	63.447	0.000	0.000	0.000	0.000	0.000	0.000
211	A	602	ALA	0	-0.014	0.000	60.013	0.000	0.000	0.000	0.000	0.000	0.000
212	A	603	GLN	0	-0.103	-0.045	56.899	0.000	0.000	0.000	0.000	0.000	0.000
213	A	604	GLN	0	-0.074	-0.016	60.964	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:388:SER)