FMO DATABASE

FMODB ID: 4JN4N

Calculation Name: 4OZR-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZR

Chain ID: E

ChEMBL ID:

UniProt ID: E0VVT4

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	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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2274804.536405
FMO2-HF: Nuclear repulsion	2194069.869189
FMO2-HF: Total energy	-80734.667216
FMO2-MP2: Total energy	-80968.385393

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(E:282:LYS)

Summations of interaction energy for fragment #1(E:282:LYS)

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.
-20.799	-18.416	0.033	-1.08	-1.334	-0.003

Interaction energy analysis for fragmet #1(E:282:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.977

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	E	284	ILE	0	0.022	0.030	3.911	0.025	1.171	0.000	-0.482	-0.663	0.001
4	E	285	SER	0	0.025	0.013	5.944	1.972	1.972	0.000	0.000	0.000	0.000
5	E	286	PRO	0	-0.018	0.008	8.692	0.798	0.798	0.000	0.000	0.000	0.000
6	E	287	GLU	-1	-0.862	-0.952	12.119	-15.771	-15.771	0.000	0.000	0.000	0.000
7	E	288	GLN	0	-0.017	-0.020	11.175	-0.098	-0.098	0.000	0.000	0.000	0.000
8	E	289	GLU	-1	-0.810	-0.886	13.022	-17.329	-17.329	0.000	0.000	0.000	0.000
9	E	290	GLU	-1	-0.801	-0.886	14.745	-11.786	-11.786	0.000	0.000	0.000	0.000
10	E	291	LEU	0	-0.041	-0.022	16.573	0.641	0.641	0.000	0.000	0.000	0.000
11	E	292	ILE	0	-0.007	-0.007	12.387	0.398	0.398	0.000	0.000	0.000	0.000
12	E	293	HIS	0	-0.023	-0.022	16.779	0.958	0.958	0.000	0.000	0.000	0.000
13	E	294	ARG	1	0.834	0.921	19.544	12.090	12.090	0.000	0.000	0.000	0.000
14	E	295	LEU	0	-0.052	-0.013	19.503	0.543	0.543	0.000	0.000	0.000	0.000
15	E	296	VAL	0	0.000	-0.012	18.720	0.389	0.389	0.000	0.000	0.000	0.000
16	E	297	TYR	0	-0.091	-0.060	21.620	0.331	0.331	0.000	0.000	0.000	0.000
17	E	298	PHE	0	0.051	-0.004	24.729	0.376	0.376	0.000	0.000	0.000	0.000
18	E	299	GLN	0	-0.062	-0.044	21.790	0.207	0.207	0.000	0.000	0.000	0.000
19	E	300	ASN	0	-0.029	-0.024	24.746	0.089	0.089	0.000	0.000	0.000	0.000
20	E	301	GLU	-1	-0.846	-0.894	27.410	-8.726	-8.726	0.000	0.000	0.000	0.000
21	E	302	TYR	0	-0.006	0.004	29.629	0.243	0.243	0.000	0.000	0.000	0.000
22	E	303	GLU	-1	-0.769	-0.857	28.065	-9.653	-9.653	0.000	0.000	0.000	0.000
23	E	304	GLN	0	-0.068	-0.026	30.675	-0.077	-0.077	0.000	0.000	0.000	0.000
24	E	305	PRO	0	-0.042	-0.031	34.454	-0.090	-0.090	0.000	0.000	0.000	0.000
25	E	306	SER	0	-0.041	-0.023	37.669	-0.073	-0.073	0.000	0.000	0.000	0.000
26	E	307	ASP	-1	-0.875	-0.925	38.693	-6.813	-6.813	0.000	0.000	0.000	0.000
27	E	308	GLU	-1	-0.930	-0.981	40.128	-7.164	-7.164	0.000	0.000	0.000	0.000
28	E	309	ASP	-1	-1.008	-0.982	43.422	-5.924	-5.924	0.000	0.000	0.000	0.000
29	E	328	PHE	0	0.002	-0.010	50.836	0.015	0.015	0.000	0.000	0.000	0.000
30	E	329	ARG	1	0.880	0.944	49.292	5.746	5.746	0.000	0.000	0.000	0.000
31	E	330	HIS	0	0.043	0.015	48.881	-0.093	-0.093	0.000	0.000	0.000	0.000
32	E	331	ILE	0	0.087	0.052	46.829	-0.068	-0.068	0.000	0.000	0.000	0.000
33	E	332	THR	0	-0.043	-0.023	43.287	-0.165	-0.165	0.000	0.000	0.000	0.000
34	E	333	GLU	-1	-0.886	-0.943	43.379	-6.280	-6.280	0.000	0.000	0.000	0.000
35	E	334	ILE	0	0.071	0.032	39.779	-0.130	-0.130	0.000	0.000	0.000	0.000
36	E	335	THR	0	-0.021	-0.011	38.596	-0.228	-0.228	0.000	0.000	0.000	0.000
37	E	336	ILE	0	0.001	-0.001	38.521	-0.205	-0.205	0.000	0.000	0.000	0.000
38	E	337	LEU	0	0.040	0.040	38.360	-0.148	-0.148	0.000	0.000	0.000	0.000
39	E	338	THR	0	-0.050	-0.041	34.653	-0.230	-0.230	0.000	0.000	0.000	0.000
40	E	339	VAL	0	-0.002	-0.009	34.433	-0.243	-0.243	0.000	0.000	0.000	0.000
41	E	340	GLN	0	0.001	0.000	35.021	-0.120	-0.120	0.000	0.000	0.000	0.000
42	E	341	LEU	0	0.024	0.022	32.985	-0.135	-0.135	0.000	0.000	0.000	0.000
43	E	342	ILE	0	-0.030	-0.005	29.934	-0.309	-0.309	0.000	0.000	0.000	0.000
44	E	343	VAL	0	-0.027	-0.026	30.741	-0.244	-0.244	0.000	0.000	0.000	0.000
45	E	344	GLU	-1	-0.794	-0.849	32.463	-8.416	-8.416	0.000	0.000	0.000	0.000
46	E	345	PHE	0	0.001	0.000	23.230	-0.171	-0.171	0.000	0.000	0.000	0.000
47	E	346	ALA	0	0.019	0.012	27.613	-0.264	-0.264	0.000	0.000	0.000	0.000
48	E	347	LYS	1	0.812	0.898	28.262	8.197	8.197	0.000	0.000	0.000	0.000
49	E	348	ARG	1	0.750	0.866	27.010	8.992	8.992	0.000	0.000	0.000	0.000
50	E	349	LEU	0	0.009	0.011	23.048	-0.360	-0.360	0.000	0.000	0.000	0.000
51	E	350	PRO	0	-0.028	-0.007	22.433	0.304	0.304	0.000	0.000	0.000	0.000
52	E	351	GLY	0	0.030	0.025	23.531	-0.446	-0.446	0.000	0.000	0.000	0.000
53	E	352	PHE	0	0.070	0.023	25.699	0.309	0.309	0.000	0.000	0.000	0.000
54	E	353	ASP	-1	-0.824	-0.900	28.228	-9.809	-9.809	0.000	0.000	0.000	0.000
55	E	354	LYS	1	0.811	0.897	27.497	10.554	10.554	0.000	0.000	0.000	0.000
56	E	355	LEU	0	-0.012	0.010	28.275	0.073	0.073	0.000	0.000	0.000	0.000
57	E	356	LEU	0	0.021	0.033	31.738	0.199	0.199	0.000	0.000	0.000	0.000
58	E	357	ARG	1	0.874	0.923	35.062	7.763	7.763	0.000	0.000	0.000	0.000
59	E	358	GLU	-1	-0.840	-0.941	37.168	-7.556	-7.556	0.000	0.000	0.000	0.000
60	E	359	ASP	-1	-0.697	-0.856	32.740	-8.705	-8.705	0.000	0.000	0.000	0.000
61	E	360	GLN	0	-0.008	0.010	32.221	0.151	0.151	0.000	0.000	0.000	0.000
62	E	361	ILE	0	-0.024	-0.015	33.694	-0.040	-0.040	0.000	0.000	0.000	0.000
63	E	362	ALA	0	-0.046	-0.025	34.879	0.039	0.039	0.000	0.000	0.000	0.000
64	E	363	LEU	0	0.048	0.023	28.392	0.023	0.023	0.000	0.000	0.000	0.000
65	E	364	LEU	0	0.016	0.014	31.165	-0.048	-0.048	0.000	0.000	0.000	0.000
66	E	365	LYS	1	0.927	0.960	32.980	7.652	7.652	0.000	0.000	0.000	0.000
67	E	366	ALA	0	-0.027	-0.010	32.363	0.071	0.071	0.000	0.000	0.000	0.000
68	E	367	CYS	0	-0.040	0.005	28.514	-0.120	-0.120	0.000	0.000	0.000	0.000
69	E	368	SER	0	0.002	-0.002	30.357	-0.078	-0.078	0.000	0.000	0.000	0.000
70	E	369	SER	0	0.018	-0.001	32.260	0.022	0.022	0.000	0.000	0.000	0.000
71	E	370	GLU	-1	-0.785	-0.861	27.872	-9.935	-9.935	0.000	0.000	0.000	0.000
72	E	371	VAL	0	0.041	0.008	26.940	-0.215	-0.215	0.000	0.000	0.000	0.000
73	E	372	MET	0	-0.032	-0.009	28.640	-0.013	-0.013	0.000	0.000	0.000	0.000
74	E	373	MET	0	-0.008	0.008	29.061	0.065	0.065	0.000	0.000	0.000	0.000
75	E	374	LEU	0	-0.007	-0.002	23.255	-0.106	-0.106	0.000	0.000	0.000	0.000
76	E	375	ARG	1	0.833	0.912	26.572	8.672	8.672	0.000	0.000	0.000	0.000
77	E	376	MET	0	0.000	0.010	28.792	0.088	0.088	0.000	0.000	0.000	0.000
78	E	377	ALA	0	0.037	0.006	26.041	0.038	0.038	0.000	0.000	0.000	0.000
79	E	378	ARG	1	0.759	0.874	23.368	10.448	10.448	0.000	0.000	0.000	0.000
80	E	379	ARG	1	0.797	0.868	26.293	9.414	9.414	0.000	0.000	0.000	0.000
81	E	380	TYR	0	-0.027	0.000	28.580	0.183	0.183	0.000	0.000	0.000	0.000
82	E	381	ASP	-1	-0.811	-0.892	28.384	-9.900	-9.900	0.000	0.000	0.000	0.000
83	E	382	VAL	0	-0.091	-0.040	29.686	0.264	0.264	0.000	0.000	0.000	0.000
84	E	383	GLY	0	0.051	0.012	32.036	-0.026	-0.026	0.000	0.000	0.000	0.000
85	E	384	SER	0	-0.074	-0.041	34.847	0.008	0.008	0.000	0.000	0.000	0.000
86	E	385	ASP	-1	-0.849	-0.897	36.003	-7.139	-7.139	0.000	0.000	0.000	0.000
87	E	386	SER	0	-0.083	-0.048	36.901	-0.130	-0.130	0.000	0.000	0.000	0.000
88	E	387	ILE	0	-0.017	-0.011	36.233	-0.082	-0.082	0.000	0.000	0.000	0.000
89	E	388	LEU	0	-0.002	0.007	38.292	0.216	0.216	0.000	0.000	0.000	0.000
90	E	407	ALA	0	-0.019	-0.029	42.241	0.022	0.022	0.000	0.000	0.000	0.000
91	E	408	THR	0	0.040	0.024	37.260	-0.019	-0.019	0.000	0.000	0.000	0.000
92	E	409	VAL	0	0.054	0.027	37.059	-0.213	-0.213	0.000	0.000	0.000	0.000
93	E	410	ASP	-1	-0.905	-0.954	35.956	-7.986	-7.986	0.000	0.000	0.000	0.000
94	E	411	ASP	-1	-0.776	-0.875	33.149	-8.690	-8.690	0.000	0.000	0.000	0.000
95	E	412	LEU	0	0.002	0.011	31.012	-0.318	-0.318	0.000	0.000	0.000	0.000
96	E	413	LEU	0	0.114	0.044	31.122	-0.282	-0.282	0.000	0.000	0.000	0.000
97	E	414	ARG	1	0.779	0.901	29.381	8.803	8.803	0.000	0.000	0.000	0.000
98	E	415	PHE	0	0.034	0.018	25.362	-0.340	-0.340	0.000	0.000	0.000	0.000
99	E	416	CYS	0	-0.017	-0.007	26.384	-0.370	-0.370	0.000	0.000	0.000	0.000
100	E	417	ARG	1	0.890	0.922	26.695	8.469	8.469	0.000	0.000	0.000	0.000
101	E	418	GLN	0	-0.007	0.002	22.544	0.012	0.012	0.000	0.000	0.000	0.000
102	E	419	MET	0	-0.001	0.000	21.014	-0.661	-0.661	0.000	0.000	0.000	0.000
103	E	420	TYR	0	0.005	-0.016	21.891	-0.621	-0.621	0.000	0.000	0.000	0.000
104	E	421	GLY	0	-0.020	-0.008	23.079	-0.193	-0.193	0.000	0.000	0.000	0.000
105	E	422	MET	0	-0.122	-0.062	18.188	-0.664	-0.664	0.000	0.000	0.000	0.000
106	E	423	LYS	1	0.812	0.913	17.820	10.759	10.759	0.000	0.000	0.000	0.000
107	E	424	VAL	0	-0.018	0.007	17.681	-0.507	-0.507	0.000	0.000	0.000	0.000
108	E	425	ASP	-1	-0.746	-0.854	15.042	-15.194	-15.194	0.000	0.000	0.000	0.000
109	E	426	ASN	0	0.044	-0.002	18.469	0.365	0.365	0.000	0.000	0.000	0.000
110	E	427	ALA	0	0.057	0.038	15.397	0.361	0.361	0.000	0.000	0.000	0.000
111	E	428	GLU	-1	-0.807	-0.900	13.693	-16.441	-16.441	0.000	0.000	0.000	0.000
112	E	429	TYR	0	0.029	0.003	16.328	0.220	0.220	0.000	0.000	0.000	0.000
113	E	430	ALA	0	0.028	0.050	19.543	0.293	0.293	0.000	0.000	0.000	0.000
114	E	431	LEU	0	0.024	0.001	13.990	0.243	0.243	0.000	0.000	0.000	0.000
115	E	432	LEU	0	-0.006	-0.012	17.514	0.133	0.133	0.000	0.000	0.000	0.000
116	E	433	THR	0	-0.025	-0.025	19.537	0.538	0.538	0.000	0.000	0.000	0.000
117	E	434	ALA	0	0.004	0.004	20.166	0.393	0.393	0.000	0.000	0.000	0.000
118	E	435	ILE	0	-0.051	-0.025	16.291	0.202	0.202	0.000	0.000	0.000	0.000
119	E	436	VAL	0	-0.004	-0.004	20.952	0.265	0.265	0.000	0.000	0.000	0.000
120	E	437	ILE	0	-0.015	-0.016	24.313	0.385	0.385	0.000	0.000	0.000	0.000
121	E	438	PHE	0	-0.028	-0.025	22.357	0.401	0.401	0.000	0.000	0.000	0.000
122	E	439	SER	0	0.004	0.023	23.686	-0.126	-0.126	0.000	0.000	0.000	0.000
123	E	440	GLU	-1	-0.819	-0.920	25.142	-9.708	-9.708	0.000	0.000	0.000	0.000
124	E	441	ARG	1	0.721	0.822	27.468	10.021	10.021	0.000	0.000	0.000	0.000
125	E	442	PRO	0	0.032	0.018	31.154	0.028	0.028	0.000	0.000	0.000	0.000
126	E	443	SER	0	-0.106	-0.070	34.492	0.178	0.178	0.000	0.000	0.000	0.000
127	E	444	LEU	0	0.016	0.035	30.581	0.163	0.163	0.000	0.000	0.000	0.000
128	E	445	ILE	0	-0.049	-0.039	34.660	0.049	0.049	0.000	0.000	0.000	0.000
129	E	446	GLU	-1	-0.856	-0.925	31.616	-9.156	-9.156	0.000	0.000	0.000	0.000
130	E	447	GLY	0	0.057	0.035	29.779	-0.295	-0.295	0.000	0.000	0.000	0.000
131	E	448	TRP	0	0.030	0.010	27.770	-0.494	-0.494	0.000	0.000	0.000	0.000
132	E	449	LYS	1	0.773	0.881	26.494	9.066	9.066	0.000	0.000	0.000	0.000
133	E	450	VAL	0	0.000	-0.003	25.682	-0.385	-0.385	0.000	0.000	0.000	0.000
134	E	451	GLU	-1	-0.857	-0.915	22.683	-12.736	-12.736	0.000	0.000	0.000	0.000
135	E	452	LYS	1	0.795	0.861	21.507	12.828	12.828	0.000	0.000	0.000	0.000
136	E	453	ILE	0	-0.042	-0.006	21.207	-0.499	-0.499	0.000	0.000	0.000	0.000
137	E	454	GLN	0	0.009	-0.003	19.948	-0.321	-0.321	0.000	0.000	0.000	0.000
138	E	455	GLU	-1	-0.844	-0.912	17.445	-15.143	-15.143	0.000	0.000	0.000	0.000
139	E	456	ILE	0	0.008	0.009	15.782	-1.050	-1.050	0.000	0.000	0.000	0.000
140	E	457	TYR	0	-0.005	-0.024	15.232	-0.776	-0.776	0.000	0.000	0.000	0.000
141	E	458	LEU	0	-0.017	-0.006	14.938	-0.557	-0.557	0.000	0.000	0.000	0.000
142	E	459	GLU	-1	-0.901	-0.955	9.807	-25.132	-25.132	0.000	0.000	0.000	0.000
143	E	460	ALA	0	-0.010	-0.007	10.382	-1.487	-1.487	0.000	0.000	0.000	0.000
144	E	461	LEU	0	-0.012	-0.004	11.008	-0.763	-0.763	0.000	0.000	0.000	0.000
145	E	462	LYS	1	0.842	0.917	5.659	30.185	30.185	0.000	0.000	0.000	0.000
146	E	463	VAL	0	0.008	-0.005	5.816	-1.892	-1.892	0.000	0.000	0.000	0.000
147	E	464	TYR	0	-0.032	-0.029	6.209	-1.794	-1.794	0.000	0.000	0.000	0.000
148	E	465	VAL	0	-0.034	-0.028	8.121	-0.558	-0.558	0.000	0.000	0.000	0.000
149	E	466	ASP	-1	-0.926	-0.965	3.337	-37.152	-36.599	0.023	-0.328	-0.248	-0.002
150	E	467	ASN	0	-0.041	-0.028	3.623	-4.258	-3.574	0.010	-0.270	-0.423	-0.002
151	E	468	ARG	1	0.849	0.926	5.611	22.351	22.351	0.000	0.000	0.000	0.000
152	E	469	ARG	1	0.819	0.919	8.499	18.596	18.596	0.000	0.000	0.000	0.000
153	E	470	LYS	1	0.964	0.983	8.643	15.452	15.452	0.000	0.000	0.000	0.000
154	E	471	PRO	0	-0.020	-0.001	5.172	1.731	1.731	0.000	0.000	0.000	0.000
155	E	472	ARG	1	0.994	0.992	6.650	24.126	24.126	0.000	0.000	0.000	0.000
156	E	473	SER	0	-0.040	-0.019	8.413	2.542	2.542	0.000	0.000	0.000	0.000
157	E	474	GLY	0	0.082	0.032	6.591	-2.588	-2.588	0.000	0.000	0.000	0.000
158	E	475	THR	0	-0.018	-0.015	9.278	0.197	0.197	0.000	0.000	0.000	0.000
159	E	476	ILE	0	0.006	-0.003	11.575	0.812	0.812	0.000	0.000	0.000	0.000
160	E	477	PHE	0	0.087	0.059	10.345	0.575	0.575	0.000	0.000	0.000	0.000
161	E	478	ALA	0	0.051	0.024	12.473	0.822	0.822	0.000	0.000	0.000	0.000
162	E	479	LYS	1	0.915	0.960	15.378	15.261	15.261	0.000	0.000	0.000	0.000
163	E	480	LEU	0	0.058	0.030	14.266	0.808	0.808	0.000	0.000	0.000	0.000
164	E	481	LEU	0	0.015	0.013	15.053	0.578	0.578	0.000	0.000	0.000	0.000
165	E	482	SER	0	-0.097	-0.061	18.234	0.743	0.743	0.000	0.000	0.000	0.000
166	E	483	VAL	0	0.027	0.009	20.259	0.564	0.564	0.000	0.000	0.000	0.000
167	E	484	LEU	0	0.033	0.011	19.757	0.521	0.521	0.000	0.000	0.000	0.000
168	E	485	THR	0	-0.016	-0.006	23.546	0.326	0.326	0.000	0.000	0.000	0.000
169	E	486	GLU	-1	-0.912	-0.958	25.620	-9.777	-9.777	0.000	0.000	0.000	0.000
170	E	487	LEU	0	-0.025	-0.005	24.487	0.410	0.410	0.000	0.000	0.000	0.000
171	E	488	ARG	1	0.872	0.946	26.216	10.682	10.682	0.000	0.000	0.000	0.000
172	E	489	THR	0	0.010	0.009	29.926	0.345	0.345	0.000	0.000	0.000	0.000
173	E	490	LEU	0	0.007	-0.004	29.287	0.306	0.306	0.000	0.000	0.000	0.000
174	E	491	GLY	0	0.013	0.005	31.821	0.242	0.242	0.000	0.000	0.000	0.000
175	E	492	ASN	0	-0.075	-0.020	33.296	0.178	0.178	0.000	0.000	0.000	0.000
176	E	493	LEU	0	0.086	0.051	35.906	0.227	0.227	0.000	0.000	0.000	0.000
177	E	494	ASN	0	-0.031	-0.022	35.880	0.324	0.324	0.000	0.000	0.000	0.000
178	E	495	SER	0	-0.044	-0.040	37.464	0.228	0.228	0.000	0.000	0.000	0.000
179	E	496	GLU	-1	-0.824	-0.922	39.199	-7.194	-7.194	0.000	0.000	0.000	0.000
180	E	497	MET	0	-0.019	0.010	40.077	0.323	0.323	0.000	0.000	0.000	0.000
181	E	498	CYS	0	0.012	0.007	41.160	0.246	0.246	0.000	0.000	0.000	0.000
182	E	499	PHE	0	-0.019	-0.018	43.103	0.195	0.195	0.000	0.000	0.000	0.000
183	E	500	SER	0	-0.007	-0.023	45.120	0.204	0.204	0.000	0.000	0.000	0.000
184	E	501	LEU	0	-0.065	-0.028	45.991	0.184	0.184	0.000	0.000	0.000	0.000
185	E	502	LYS	1	0.943	0.960	45.940	6.546	6.546	0.000	0.000	0.000	0.000
186	E	503	LEU	0	-0.019	-0.007	48.781	0.134	0.134	0.000	0.000	0.000	0.000
187	E	504	LYS	1	0.936	0.981	49.161	6.125	6.125	0.000	0.000	0.000	0.000
188	E	505	ASN	0	-0.071	-0.036	51.178	0.017	0.017	0.000	0.000	0.000	0.000
189	E	506	LYS	1	0.871	0.913	53.519	5.130	5.130	0.000	0.000	0.000	0.000
190	E	507	LYS	1	0.971	0.990	55.320	5.298	5.298	0.000	0.000	0.000	0.000
191	E	508	LEU	0	-0.029	-0.023	57.388	-0.006	-0.006	0.000	0.000	0.000	0.000
192	E	509	PRO	0	0.016	0.024	61.086	0.019	0.019	0.000	0.000	0.000	0.000
193	E	510	PRO	0	0.017	-0.007	63.889	0.000	0.000	0.000	0.000	0.000	0.000
194	E	511	PHE	0	-0.004	0.006	62.967	0.043	0.043	0.000	0.000	0.000	0.000
195	E	512	LEU	0	0.014	0.014	66.553	-0.027	-0.027	0.000	0.000	0.000	0.000
196	E	513	ALA	0	-0.020	-0.021	61.825	-0.068	-0.068	0.000	0.000	0.000	0.000
197	E	514	GLU	-1	-0.787	-0.860	59.469	-5.056	-5.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:282:LYS)