FMO DATABASE

FMODB ID: Z6MVN

Calculation Name: 4K92-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K92

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Z460

Base Structure: X-ray

Registration Date: 2023-09-20

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3146500.125223
FMO2-HF: Nuclear repulsion	3049897.484868
FMO2-HF: Total energy	-96602.640355
FMO2-MP2: Total energy	-96887.465439

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:296:ALA)

Summations of interaction energy for fragment #1(A:296:ALA)

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.
-8.181	-12.035	16.442	-5.122	-7.466	0.011

Interaction energy analysis for fragmet #1(A:296:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.030

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	298	ASP	-1	-0.793	-0.903	2.388	1.970	1.835	5.170	-1.898	-3.137	0.013
4	A	299	GLU	-1	-0.815	-0.889	2.087	-5.169	-9.228	11.224	-3.534	-3.631	-0.002
5	A	300	GLU	-1	-0.853	-0.912	3.280	-1.679	-1.670	0.049	0.356	-0.413	0.000
6	A	301	ASP	-1	-0.888	-0.931	5.537	1.036	1.036	0.000	0.000	0.000	0.000
7	A	302	PHE	0	-0.021	-0.011	6.763	-0.231	-0.231	0.000	0.000	0.000	0.000
8	A	303	ILE	0	0.017	0.004	6.398	-0.201	-0.201	0.000	0.000	0.000	0.000
9	A	304	LYS	1	0.850	0.915	8.650	0.056	0.056	0.000	0.000	0.000	0.000
10	A	305	ALA	0	0.040	0.027	11.075	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	306	PHE	0	-0.038	-0.018	10.512	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	307	ASP	-1	-0.853	-0.943	14.263	0.106	0.106	0.000	0.000	0.000	0.000
13	A	308	ASP	-1	-0.901	-0.920	16.106	0.257	0.257	0.000	0.000	0.000	0.000
14	A	309	VAL	0	-0.070	-0.036	17.782	0.026	0.026	0.000	0.000	0.000	0.000
15	A	310	PRO	0	0.012	0.007	20.745	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	311	VAL	0	0.057	0.040	24.165	0.002	0.002	0.000	0.000	0.000	0.000
17	A	312	VAL	0	-0.043	-0.021	25.803	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	313	GLN	0	0.027	0.015	28.168	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	314	ILE	0	-0.035	-0.010	27.593	0.004	0.004	0.000	0.000	0.000	0.000
20	A	315	TYR	0	-0.038	-0.017	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	316	SER	0	0.010	-0.033	35.350	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	317	SER	0	0.076	0.022	34.365	0.004	0.004	0.000	0.000	0.000	0.000
23	A	318	ARG	1	0.945	0.974	35.200	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	319	ASP	-1	-0.811	-0.869	34.993	0.052	0.052	0.000	0.000	0.000	0.000
25	A	320	LEU	0	-0.025	-0.012	28.401	0.007	0.007	0.000	0.000	0.000	0.000
26	A	321	GLU	-1	-0.933	-0.973	31.648	0.059	0.059	0.000	0.000	0.000	0.000
27	A	322	GLU	-1	-0.949	-0.964	33.568	0.065	0.065	0.000	0.000	0.000	0.000
28	A	323	SER	0	-0.014	-0.020	30.035	0.007	0.007	0.000	0.000	0.000	0.000
29	A	324	ILE	0	0.011	0.002	27.642	0.009	0.009	0.000	0.000	0.000	0.000
30	A	325	ASN	0	0.007	0.010	29.809	0.008	0.008	0.000	0.000	0.000	0.000
31	A	326	LYS	1	0.869	0.930	32.075	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	327	ILE	0	0.016	-0.001	25.652	0.005	0.005	0.000	0.000	0.000	0.000
33	A	328	ARG	1	0.931	0.967	28.420	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	329	GLU	-1	-0.883	-0.917	29.621	0.090	0.090	0.000	0.000	0.000	0.000
35	A	330	ILE	0	-0.029	-0.002	28.049	0.001	0.001	0.000	0.000	0.000	0.000
36	A	331	LEU	0	-0.037	-0.028	23.916	0.006	0.006	0.000	0.000	0.000	0.000
37	A	332	SER	0	-0.101	-0.066	27.374	0.006	0.006	0.000	0.000	0.000	0.000
38	A	333	ASP	-1	-0.813	-0.909	29.804	0.108	0.108	0.000	0.000	0.000	0.000
39	A	334	ASP	-1	-0.877	-0.928	27.726	0.146	0.146	0.000	0.000	0.000	0.000
40	A	335	LYS	1	0.752	0.858	29.211	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	336	HIS	0	0.021	0.026	30.058	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	337	ASP	-1	-0.817	-0.928	29.362	0.166	0.166	0.000	0.000	0.000	0.000
43	A	338	TRP	0	-0.006	-0.015	22.083	0.018	0.018	0.000	0.000	0.000	0.000
44	A	339	GLU	-1	-0.872	-0.930	24.827	0.196	0.196	0.000	0.000	0.000	0.000
45	A	340	GLN	0	-0.022	-0.004	25.695	0.001	0.001	0.000	0.000	0.000	0.000
46	A	341	ARG	1	0.811	0.903	24.818	-0.180	-0.180	0.000	0.000	0.000	0.000
47	A	342	VAL	0	-0.011	-0.010	20.285	0.010	0.010	0.000	0.000	0.000	0.000
48	A	343	ASN	0	-0.023	-0.034	21.951	0.009	0.009	0.000	0.000	0.000	0.000
49	A	344	ALA	0	-0.006	0.005	24.239	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	345	LEU	0	-0.004	-0.013	19.613	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	346	LYS	1	0.855	0.938	17.848	-0.301	-0.301	0.000	0.000	0.000	0.000
52	A	347	LYS	1	0.935	0.976	20.785	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	348	ILE	0	-0.027	-0.014	21.002	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	349	ARG	1	0.787	0.864	15.796	-0.354	-0.354	0.000	0.000	0.000	0.000
55	A	350	SER	0	-0.015	-0.016	20.002	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	351	LEU	0	-0.016	-0.021	22.870	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	352	LEU	0	-0.041	-0.015	18.954	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	353	LEU	0	-0.030	-0.004	18.242	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	354	ALA	0	-0.044	-0.007	22.110	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	355	GLY	0	0.075	0.042	24.665	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	356	ALA	0	-0.019	-0.023	25.273	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	357	ALA	0	-0.058	-0.036	23.795	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	358	GLU	-1	-0.963	-0.981	25.953	0.021	0.021	0.000	0.000	0.000	0.000
64	A	359	TYR	0	-0.026	-0.007	29.070	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	360	ASP	-1	-0.875	-0.934	30.747	0.032	0.032	0.000	0.000	0.000	0.000
66	A	361	ASN	0	-0.042	-0.031	32.688	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	362	PHE	0	0.016	0.016	23.632	0.007	0.007	0.000	0.000	0.000	0.000
68	A	363	PHE	0	0.040	-0.006	24.236	0.008	0.008	0.000	0.000	0.000	0.000
69	A	364	GLN	0	-0.043	-0.023	28.343	0.006	0.006	0.000	0.000	0.000	0.000
70	A	365	HIS	0	0.022	0.010	29.678	0.006	0.006	0.000	0.000	0.000	0.000
71	A	366	LEU	0	-0.015	-0.005	22.617	0.008	0.008	0.000	0.000	0.000	0.000
72	A	367	ARG	1	0.941	0.971	26.306	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	368	LEU	0	-0.051	-0.001	27.946	0.003	0.003	0.000	0.000	0.000	0.000
74	A	369	LEU	0	0.002	-0.003	24.767	0.003	0.003	0.000	0.000	0.000	0.000
75	A	370	ASP	-1	-0.880	-0.937	24.658	0.128	0.128	0.000	0.000	0.000	0.000
76	A	371	GLY	0	-0.068	-0.045	24.857	0.011	0.011	0.000	0.000	0.000	0.000
77	A	372	ALA	0	0.063	0.029	25.895	0.008	0.008	0.000	0.000	0.000	0.000
78	A	373	PHE	0	0.046	0.029	20.705	0.020	0.020	0.000	0.000	0.000	0.000
79	A	374	LYS	1	0.871	0.932	21.184	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	375	LEU	0	-0.032	-0.009	22.566	0.013	0.013	0.000	0.000	0.000	0.000
81	A	376	SER	0	0.014	-0.007	21.049	0.008	0.008	0.000	0.000	0.000	0.000
82	A	377	ALA	0	-0.021	-0.017	17.936	0.025	0.025	0.000	0.000	0.000	0.000
83	A	378	LYS	1	0.904	0.946	18.883	-0.146	-0.146	0.000	0.000	0.000	0.000
84	A	379	ASP	-1	-0.790	-0.863	21.417	0.209	0.209	0.000	0.000	0.000	0.000
85	A	380	LEU	0	0.007	-0.008	21.303	0.017	0.017	0.000	0.000	0.000	0.000
86	A	381	ARG	1	0.921	0.979	21.738	-0.189	-0.189	0.000	0.000	0.000	0.000
87	A	382	SER	0	0.033	-0.010	16.222	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	383	GLN	0	0.007	0.007	16.823	0.060	0.060	0.000	0.000	0.000	0.000
89	A	384	VAL	0	0.040	0.025	18.216	0.019	0.019	0.000	0.000	0.000	0.000
90	A	385	VAL	0	-0.011	0.007	15.205	0.023	0.023	0.000	0.000	0.000	0.000
91	A	386	ARG	1	0.916	0.941	9.054	-1.186	-1.186	0.000	0.000	0.000	0.000
92	A	387	GLU	-1	-0.779	-0.878	13.935	0.467	0.467	0.000	0.000	0.000	0.000
93	A	388	ALA	0	0.015	0.010	16.501	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	389	CYS	0	-0.080	-0.046	11.825	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	390	ILE	0	0.001	0.008	11.286	0.018	0.018	0.000	0.000	0.000	0.000
96	A	391	THR	0	0.018	0.001	12.935	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	392	LEU	0	-0.052	-0.011	14.827	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	393	GLY	0	0.009	0.004	11.546	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	394	HIS	0	0.004	0.008	12.477	-0.049	-0.049	0.000	0.000	0.000	0.000
100	A	395	LEU	0	0.028	0.000	14.506	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	396	SER	0	0.005	0.014	13.842	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	397	SER	0	-0.077	-0.032	12.628	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	398	VAL	0	-0.001	0.008	14.479	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	399	LEU	0	-0.045	-0.026	18.044	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	400	GLY	0	0.051	0.038	17.670	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	401	ASN	0	0.003	-0.019	18.716	0.012	0.012	0.000	0.000	0.000	0.000
107	A	402	LYS	1	0.924	0.972	21.244	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	403	PHE	0	0.007	0.003	17.029	0.011	0.011	0.000	0.000	0.000	0.000
109	A	404	ASP	-1	-0.827	-0.926	20.770	0.063	0.063	0.000	0.000	0.000	0.000
110	A	405	HIS	0	-0.019	-0.008	22.520	0.010	0.010	0.000	0.000	0.000	0.000
111	A	406	GLY	0	0.047	0.034	22.002	0.005	0.005	0.000	0.000	0.000	0.000
112	A	407	ALA	0	0.016	0.006	18.176	0.017	0.017	0.000	0.000	0.000	0.000
113	A	408	GLU	-1	-0.848	-0.921	19.513	0.067	0.067	0.000	0.000	0.000	0.000
114	A	409	ALA	0	-0.028	0.002	21.902	0.004	0.004	0.000	0.000	0.000	0.000
115	A	410	ILE	0	-0.022	-0.017	17.675	0.003	0.003	0.000	0.000	0.000	0.000
116	A	411	MET	0	0.046	0.042	15.312	0.016	0.016	0.000	0.000	0.000	0.000
117	A	412	PRO	0	0.033	0.002	17.423	0.019	0.019	0.000	0.000	0.000	0.000
118	A	413	THR	0	-0.042	-0.010	19.307	0.001	0.001	0.000	0.000	0.000	0.000
119	A	414	ILE	0	0.036	0.020	13.331	0.016	0.016	0.000	0.000	0.000	0.000
120	A	415	PHE	0	0.035	0.005	14.711	0.042	0.042	0.000	0.000	0.000	0.000
121	A	416	ASN	0	-0.104	-0.059	15.938	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	417	LEU	0	-0.012	0.001	13.987	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	418	ILE	0	-0.043	-0.002	10.848	0.033	0.033	0.000	0.000	0.000	0.000
124	A	419	PRO	0	-0.040	-0.025	13.432	0.005	0.005	0.000	0.000	0.000	0.000
125	A	420	ASN	0	-0.017	0.005	15.259	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	421	SER	0	0.042	0.020	14.908	0.039	0.039	0.000	0.000	0.000	0.000
127	A	422	ALA	0	-0.002	0.003	15.939	0.015	0.015	0.000	0.000	0.000	0.000
128	A	423	LYS	1	0.932	0.957	6.611	-1.682	-1.682	0.000	0.000	0.000	0.000
129	A	424	ILE	0	0.018	0.007	10.888	0.156	0.156	0.000	0.000	0.000	0.000
130	A	425	MET	0	0.002	0.028	11.715	0.112	0.112	0.000	0.000	0.000	0.000
131	A	426	ALA	0	0.042	0.032	11.306	0.044	0.044	0.000	0.000	0.000	0.000
132	A	427	THR	0	-0.054	-0.054	6.141	-0.380	-0.380	0.000	0.000	0.000	0.000
133	A	428	SER	0	-0.025	-0.023	7.548	0.266	0.266	0.000	0.000	0.000	0.000
134	A	429	GLY	0	0.042	0.017	9.850	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	430	VAL	0	-0.014	-0.021	5.525	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	431	VAL	0	-0.012	-0.002	4.049	-0.260	-0.135	-0.001	-0.016	-0.109	0.000
137	A	432	ALA	0	0.040	0.022	6.610	-0.273	-0.273	0.000	0.000	0.000	0.000
138	A	433	VAL	0	-0.027	-0.009	10.050	-0.137	-0.137	0.000	0.000	0.000	0.000
139	A	434	ARG	1	0.865	0.918	4.120	0.130	0.336	0.000	-0.030	-0.176	0.000
140	A	435	LEU	0	0.005	0.014	7.061	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	436	ILE	0	0.041	0.016	9.462	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	437	ILE	0	-0.038	-0.007	11.429	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	438	ARG	1	0.807	0.918	5.936	0.389	0.389	0.000	0.000	0.000	0.000
144	A	439	HIS	0	-0.032	-0.020	10.117	-0.061	-0.061	0.000	0.000	0.000	0.000
145	A	440	THR	0	-0.023	-0.017	14.475	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	441	HIS	0	-0.047	-0.019	15.021	0.009	0.009	0.000	0.000	0.000	0.000
147	A	442	ILE	0	0.011	-0.001	18.910	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	443	PRO	0	0.063	0.019	21.234	0.006	0.006	0.000	0.000	0.000	0.000
149	A	444	ARG	1	0.814	0.894	23.037	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	445	LEU	0	0.041	0.017	17.828	0.008	0.008	0.000	0.000	0.000	0.000
151	A	446	ILE	0	-0.014	0.003	19.542	0.005	0.005	0.000	0.000	0.000	0.000
152	A	447	PRO	0	-0.001	-0.003	20.257	0.002	0.002	0.000	0.000	0.000	0.000
153	A	448	VAL	0	-0.002	0.012	18.949	0.004	0.004	0.000	0.000	0.000	0.000
154	A	449	ILE	0	0.036	0.020	15.094	0.011	0.011	0.000	0.000	0.000	0.000
155	A	450	THR	0	0.033	-0.005	17.650	0.003	0.003	0.000	0.000	0.000	0.000
156	A	451	SER	0	-0.052	-0.018	19.966	0.002	0.002	0.000	0.000	0.000	0.000
157	A	452	ASN	0	-0.033	-0.025	17.731	0.015	0.015	0.000	0.000	0.000	0.000
158	A	453	CYS	0	-0.037	-0.003	11.330	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	454	THR	0	-0.035	-0.020	19.544	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	455	SER	0	-0.018	0.004	19.294	0.002	0.002	0.000	0.000	0.000	0.000
161	A	456	LYS	1	1.004	0.995	21.414	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	457	SER	0	0.003	0.004	17.908	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	458	VAL	0	0.078	0.026	17.480	0.000	0.000	0.000	0.000	0.000	0.000
164	A	459	ALA	0	0.025	0.024	13.711	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	460	VAL	0	0.013	0.000	13.457	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	461	ARG	1	0.768	0.853	14.832	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	462	ARG	1	0.779	0.859	12.544	0.018	0.018	0.000	0.000	0.000	0.000
168	A	463	ARG	1	0.877	0.925	6.348	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	465	PHE	0	0.037	0.005	14.127	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	466	GLU	-1	-0.813	-0.871	7.631	-0.288	-0.288	0.000	0.000	0.000	0.000
171	A	467	PHE	0	-0.054	-0.036	8.332	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	468	LEU	0	-0.020	-0.007	11.320	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	469	ASP	-1	-0.849	-0.954	11.010	-0.310	-0.310	0.000	0.000	0.000	0.000
174	A	470	LEU	0	-0.036	-0.007	7.620	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	471	LEU	0	0.015	-0.002	10.640	0.011	0.011	0.000	0.000	0.000	0.000
176	A	472	LEU	0	-0.064	-0.027	14.009	0.011	0.011	0.000	0.000	0.000	0.000
177	A	473	GLN	0	-0.056	-0.007	9.283	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	474	GLU	-1	-0.836	-0.917	10.789	-0.345	-0.345	0.000	0.000	0.000	0.000
179	A	475	TRP	0	-0.072	-0.035	14.346	0.029	0.029	0.000	0.000	0.000	0.000
180	A	476	GLN	0	0.049	0.016	17.720	0.002	0.002	0.000	0.000	0.000	0.000
181	A	477	THR	0	0.070	0.021	20.981	0.005	0.005	0.000	0.000	0.000	0.000
182	A	478	HIS	0	0.037	0.033	23.518	0.010	0.010	0.000	0.000	0.000	0.000
183	A	479	SER	0	-0.061	-0.022	21.334	0.007	0.007	0.000	0.000	0.000	0.000
184	A	480	LEU	0	-0.014	-0.021	19.231	0.008	0.008	0.000	0.000	0.000	0.000
185	A	481	GLU	-1	-0.930	-0.960	23.398	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	482	ARG	1	0.929	0.967	26.769	0.013	0.013	0.000	0.000	0.000	0.000
187	A	483	HIS	0	0.001	-0.010	24.113	0.006	0.006	0.000	0.000	0.000	0.000
188	A	484	ILE	0	0.036	0.036	25.030	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	485	SER	0	0.005	0.009	26.034	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	486	VAL	0	0.046	0.016	23.600	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	487	LEU	0	0.014	0.019	19.945	0.000	0.000	0.000	0.000	0.000	0.000
192	A	488	ALA	0	0.028	0.015	22.664	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	489	GLU	-1	-0.834	-0.909	25.083	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	490	THR	0	-0.039	-0.030	20.130	0.005	0.005	0.000	0.000	0.000	0.000
195	A	491	ILE	0	0.020	0.007	19.450	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	492	LYS	1	0.838	0.912	21.637	0.024	0.024	0.000	0.000	0.000	0.000
197	A	493	LYS	1	0.926	0.961	23.660	0.003	0.003	0.000	0.000	0.000	0.000
198	A	494	GLY	0	0.042	0.007	20.241	0.003	0.003	0.000	0.000	0.000	0.000
199	A	495	ILE	0	-0.009	-0.002	21.088	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	496	HIS	0	-0.078	-0.040	22.565	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	497	ASP	-1	-0.769	-0.834	20.556	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	498	ALA	0	0.035	0.018	22.912	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	499	ASP	-1	-0.799	-0.886	17.573	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	500	SER	0	0.021	-0.006	19.496	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	501	GLU	-1	-0.874	-0.940	13.714	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	502	ALA	0	0.032	0.017	15.094	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	503	ARG	1	0.839	0.926	16.653	0.046	0.046	0.000	0.000	0.000	0.000
208	A	504	ILE	0	-0.067	-0.027	14.103	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	505	GLU	-1	-0.747	-0.867	10.537	-0.369	-0.369	0.000	0.000	0.000	0.000
210	A	506	ALA	0	-0.003	0.005	14.110	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	507	ARG	1	0.903	0.950	17.392	0.130	0.130	0.000	0.000	0.000	0.000
212	A	508	LYS	1	0.824	0.922	9.609	0.420	0.420	0.000	0.000	0.000	0.000
213	A	509	CYS	0	-0.010	0.004	14.936	0.009	0.009	0.000	0.000	0.000	0.000
214	A	510	TYR	0	-0.057	-0.047	16.763	0.011	0.011	0.000	0.000	0.000	0.000
215	A	511	TRP	0	0.018	-0.005	18.472	0.010	0.010	0.000	0.000	0.000	0.000
216	A	512	GLY	0	0.048	0.041	17.153	0.000	0.000	0.000	0.000	0.000	0.000
217	A	513	PHE	0	-0.015	-0.020	18.055	0.012	0.012	0.000	0.000	0.000	0.000
218	A	514	HIS	0	-0.046	-0.046	20.958	0.004	0.004	0.000	0.000	0.000	0.000
219	A	515	SER	0	-0.062	-0.034	20.125	0.005	0.005	0.000	0.000	0.000	0.000
220	A	516	HIS	1	0.777	0.868	18.365	0.124	0.124	0.000	0.000	0.000	0.000
221	A	517	PHE	0	-0.010	-0.014	23.441	0.009	0.009	0.000	0.000	0.000	0.000
222	A	518	SER	0	0.075	0.042	26.331	0.003	0.003	0.000	0.000	0.000	0.000
223	A	519	ARG	1	0.852	0.919	28.072	0.045	0.045	0.000	0.000	0.000	0.000
224	A	520	GLU	-1	-0.803	-0.903	28.112	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	521	ALA	0	0.027	0.027	25.289	0.002	0.002	0.000	0.000	0.000	0.000
226	A	522	GLU	-1	-0.829	-0.891	27.028	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	523	HIS	0	-0.017	-0.010	29.886	0.001	0.001	0.000	0.000	0.000	0.000
228	A	524	LEU	0	-0.020	-0.006	25.165	0.002	0.002	0.000	0.000	0.000	0.000
229	A	525	TYR	0	0.047	0.029	27.087	0.000	0.000	0.000	0.000	0.000	0.000
230	A	526	HIS	0	-0.037	-0.023	29.107	0.003	0.003	0.000	0.000	0.000	0.000
231	A	527	THR	0	-0.106	-0.045	30.870	0.004	0.004	0.000	0.000	0.000	0.000
232	A	528	LEU	0	-0.068	-0.022	26.301	0.002	0.002	0.000	0.000	0.000	0.000
233	A	529	GLU	-1	-0.880	-0.935	31.035	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	530	SER	0	0.038	-0.003	31.113	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	531	SER	0	-0.025	-0.020	29.924	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	532	TYR	0	0.037	0.013	25.608	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	533	GLN	0	-0.008	0.001	26.231	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	534	LYS	1	0.913	0.957	27.386	0.053	0.053	0.000	0.000	0.000	0.000
239	A	535	ALA	0	0.012	0.008	23.517	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	536	LEU	0	-0.030	-0.013	21.888	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	537	GLN	0	-0.007	0.000	23.274	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	538	SER	0	-0.065	-0.015	22.117	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:296:ALA)