FMO DATABASE

FMODB ID: KGR63

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2271379.968361
FMO2-HF: Nuclear repulsion	2190646.056897
FMO2-HF: Total energy	-80733.911463
FMO2-MP2: Total energy	-80967.735849

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.
-24.307	-22.011	0.011	-1.083	-1.224	-0.001

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 : 0.978 / q_NPA : 0.969

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	0.050	0.024	3.564	-1.275	0.251	0.000	-0.769	-0.757	0.001
4	E	285	SER	0	0.038	0.023	6.270	1.485	1.485	0.000	0.000	0.000	0.000
5	E	286	PRO	0	-0.022	0.002	8.767	0.808	0.808	0.000	0.000	0.000	0.000
6	E	287	GLU	-1	-0.845	-0.934	12.342	-15.832	-15.832	0.000	0.000	0.000	0.000
7	E	288	GLN	0	-0.028	-0.032	11.137	-0.231	-0.231	0.000	0.000	0.000	0.000
8	E	289	GLU	-1	-0.848	-0.932	12.845	-17.224	-17.224	0.000	0.000	0.000	0.000
9	E	290	GLU	-1	-0.829	-0.908	14.673	-11.945	-11.945	0.000	0.000	0.000	0.000
10	E	291	LEU	0	-0.049	-0.017	16.721	0.662	0.662	0.000	0.000	0.000	0.000
11	E	292	ILE	0	-0.002	-0.020	12.829	0.547	0.547	0.000	0.000	0.000	0.000
12	E	293	HIS	0	-0.007	0.003	16.638	0.829	0.829	0.000	0.000	0.000	0.000
13	E	294	ARG	1	0.883	0.946	19.622	11.927	11.927	0.000	0.000	0.000	0.000
14	E	295	LEU	0	-0.060	-0.021	19.413	0.512	0.512	0.000	0.000	0.000	0.000
15	E	296	VAL	0	0.005	-0.008	18.784	0.422	0.422	0.000	0.000	0.000	0.000
16	E	297	TYR	0	-0.091	-0.049	21.689	0.347	0.347	0.000	0.000	0.000	0.000
17	E	298	PHE	0	0.058	-0.002	24.759	0.390	0.390	0.000	0.000	0.000	0.000
18	E	299	GLN	0	-0.057	-0.037	21.649	0.293	0.293	0.000	0.000	0.000	0.000
19	E	300	ASN	0	-0.051	-0.045	24.993	0.072	0.072	0.000	0.000	0.000	0.000
20	E	301	GLU	-1	-0.861	-0.891	27.337	-8.737	-8.737	0.000	0.000	0.000	0.000
21	E	302	TYR	0	-0.025	-0.012	29.586	0.243	0.243	0.000	0.000	0.000	0.000
22	E	303	GLU	-1	-0.766	-0.857	28.222	-9.669	-9.669	0.000	0.000	0.000	0.000
23	E	304	GLN	0	-0.033	-0.023	30.795	-0.071	-0.071	0.000	0.000	0.000	0.000
24	E	305	PRO	0	-0.049	-0.028	34.465	-0.064	-0.064	0.000	0.000	0.000	0.000
25	E	306	SER	0	-0.053	-0.017	37.870	-0.030	-0.030	0.000	0.000	0.000	0.000
26	E	307	ASP	-1	-0.871	-0.926	38.919	-6.792	-6.792	0.000	0.000	0.000	0.000
27	E	308	GLU	-1	-0.949	-0.985	40.785	-7.076	-7.076	0.000	0.000	0.000	0.000
28	E	309	ASP	-1	-1.015	-0.989	43.962	-5.900	-5.900	0.000	0.000	0.000	0.000
29	E	328	PHE	0	-0.002	-0.012	51.213	0.014	0.014	0.000	0.000	0.000	0.000
30	E	329	ARG	1	0.912	0.967	49.347	5.799	5.799	0.000	0.000	0.000	0.000
31	E	330	HIS	0	0.043	-0.002	49.290	-0.094	-0.094	0.000	0.000	0.000	0.000
32	E	331	ILE	0	0.058	0.053	47.506	-0.020	-0.020	0.000	0.000	0.000	0.000
33	E	332	THR	0	-0.042	-0.025	43.824	-0.164	-0.164	0.000	0.000	0.000	0.000
34	E	333	GLU	-1	-0.866	-0.927	44.032	-6.300	-6.300	0.000	0.000	0.000	0.000
35	E	334	ILE	0	0.091	0.036	39.983	-0.129	-0.129	0.000	0.000	0.000	0.000
36	E	335	THR	0	-0.033	-0.021	39.179	-0.244	-0.244	0.000	0.000	0.000	0.000
37	E	336	ILE	0	0.008	-0.008	39.033	-0.191	-0.191	0.000	0.000	0.000	0.000
38	E	337	LEU	0	0.056	0.046	38.311	-0.149	-0.149	0.000	0.000	0.000	0.000
39	E	338	THR	0	-0.035	-0.026	34.859	-0.242	-0.242	0.000	0.000	0.000	0.000
40	E	339	VAL	0	0.000	-0.003	34.643	-0.250	-0.250	0.000	0.000	0.000	0.000
41	E	340	GLN	0	0.001	0.005	35.134	-0.139	-0.139	0.000	0.000	0.000	0.000
42	E	341	LEU	0	0.008	0.011	33.117	-0.146	-0.146	0.000	0.000	0.000	0.000
43	E	342	ILE	0	-0.026	-0.008	30.182	-0.302	-0.302	0.000	0.000	0.000	0.000
44	E	343	VAL	0	-0.027	-0.025	30.839	-0.263	-0.263	0.000	0.000	0.000	0.000
45	E	344	GLU	-1	-0.777	-0.854	32.538	-8.407	-8.407	0.000	0.000	0.000	0.000
46	E	345	PHE	0	-0.017	-0.016	23.143	-0.201	-0.201	0.000	0.000	0.000	0.000
47	E	346	ALA	0	0.007	-0.007	27.660	-0.297	-0.297	0.000	0.000	0.000	0.000
48	E	347	LYS	1	0.857	0.944	28.742	8.188	8.188	0.000	0.000	0.000	0.000
49	E	348	ARG	1	0.711	0.852	27.522	8.837	8.837	0.000	0.000	0.000	0.000
50	E	349	LEU	0	0.017	0.024	23.427	-0.380	-0.380	0.000	0.000	0.000	0.000
51	E	350	PRO	0	-0.007	0.002	22.540	0.283	0.283	0.000	0.000	0.000	0.000
52	E	351	GLY	0	0.029	0.023	24.064	-0.362	-0.362	0.000	0.000	0.000	0.000
53	E	352	PHE	0	0.065	0.021	26.088	0.275	0.275	0.000	0.000	0.000	0.000
54	E	353	ASP	-1	-0.840	-0.908	28.732	-9.703	-9.703	0.000	0.000	0.000	0.000
55	E	354	LYS	1	0.817	0.900	27.913	10.458	10.458	0.000	0.000	0.000	0.000
56	E	355	LEU	0	-0.021	0.004	28.713	0.105	0.105	0.000	0.000	0.000	0.000
57	E	356	LEU	0	0.021	0.030	32.200	0.201	0.201	0.000	0.000	0.000	0.000
58	E	357	ARG	1	0.879	0.921	35.688	7.771	7.771	0.000	0.000	0.000	0.000
59	E	358	GLU	-1	-0.845	-0.946	37.637	-7.555	-7.555	0.000	0.000	0.000	0.000
60	E	359	ASP	-1	-0.737	-0.886	32.870	-8.787	-8.787	0.000	0.000	0.000	0.000
61	E	360	GLN	0	-0.005	0.011	32.636	0.129	0.129	0.000	0.000	0.000	0.000
62	E	361	ILE	0	-0.026	-0.012	33.902	-0.028	-0.028	0.000	0.000	0.000	0.000
63	E	362	ALA	0	-0.027	-0.013	35.020	0.026	0.026	0.000	0.000	0.000	0.000
64	E	363	LEU	0	0.045	0.023	28.672	0.016	0.016	0.000	0.000	0.000	0.000
65	E	364	LEU	0	0.026	0.010	31.433	-0.074	-0.074	0.000	0.000	0.000	0.000
66	E	365	LYS	1	0.909	0.948	33.282	7.645	7.645	0.000	0.000	0.000	0.000
67	E	366	ALA	0	-0.037	-0.014	32.642	0.113	0.113	0.000	0.000	0.000	0.000
68	E	367	CYS	0	-0.061	-0.005	28.974	-0.099	-0.099	0.000	0.000	0.000	0.000
69	E	368	SER	0	0.025	0.016	30.718	-0.089	-0.089	0.000	0.000	0.000	0.000
70	E	369	SER	0	0.021	0.009	32.705	0.044	0.044	0.000	0.000	0.000	0.000
71	E	370	GLU	-1	-0.761	-0.850	28.321	-10.033	-10.033	0.000	0.000	0.000	0.000
72	E	371	VAL	0	0.055	0.011	27.248	-0.206	-0.206	0.000	0.000	0.000	0.000
73	E	372	MET	0	-0.019	-0.009	28.997	-0.035	-0.035	0.000	0.000	0.000	0.000
74	E	373	MET	0	-0.023	-0.004	29.495	0.075	0.075	0.000	0.000	0.000	0.000
75	E	374	LEU	0	-0.006	-0.002	23.633	-0.087	-0.087	0.000	0.000	0.000	0.000
76	E	375	ARG	1	0.838	0.912	26.991	8.692	8.692	0.000	0.000	0.000	0.000
77	E	376	MET	0	-0.027	0.000	29.071	0.164	0.164	0.000	0.000	0.000	0.000
78	E	377	ALA	0	0.008	-0.010	26.559	0.065	0.065	0.000	0.000	0.000	0.000
79	E	378	ARG	1	0.786	0.890	23.702	10.500	10.500	0.000	0.000	0.000	0.000
80	E	379	ARG	1	0.823	0.893	26.594	9.297	9.297	0.000	0.000	0.000	0.000
81	E	380	TYR	0	-0.054	-0.020	28.624	0.152	0.152	0.000	0.000	0.000	0.000
82	E	381	ASP	-1	-0.801	-0.906	28.938	-9.752	-9.752	0.000	0.000	0.000	0.000
83	E	382	VAL	0	-0.121	-0.010	29.956	0.296	0.296	0.000	0.000	0.000	0.000
84	E	383	GLY	0	0.108	0.031	32.489	-0.059	-0.059	0.000	0.000	0.000	0.000
85	E	384	SER	0	-0.077	-0.065	35.095	-0.008	-0.008	0.000	0.000	0.000	0.000
86	E	385	ASP	-1	-0.872	-0.918	36.099	-7.176	-7.176	0.000	0.000	0.000	0.000
87	E	386	SER	0	-0.095	-0.044	37.096	-0.129	-0.129	0.000	0.000	0.000	0.000
88	E	387	ILE	0	-0.022	-0.012	36.727	-0.061	-0.061	0.000	0.000	0.000	0.000
89	E	388	LEU	0	0.009	0.011	38.745	0.194	0.194	0.000	0.000	0.000	0.000
90	E	407	ALA	0	-0.021	-0.025	42.668	0.021	0.021	0.000	0.000	0.000	0.000
91	E	408	THR	0	0.029	0.018	37.854	-0.029	-0.029	0.000	0.000	0.000	0.000
92	E	409	VAL	0	0.069	0.031	37.660	-0.195	-0.195	0.000	0.000	0.000	0.000
93	E	410	ASP	-1	-0.906	-0.954	36.389	-8.015	-8.015	0.000	0.000	0.000	0.000
94	E	411	ASP	-1	-0.777	-0.878	33.709	-8.659	-8.659	0.000	0.000	0.000	0.000
95	E	412	LEU	0	-0.006	0.003	31.656	-0.319	-0.319	0.000	0.000	0.000	0.000
96	E	413	LEU	0	0.099	0.031	31.690	-0.283	-0.283	0.000	0.000	0.000	0.000
97	E	414	ARG	1	0.780	0.884	30.158	8.756	8.756	0.000	0.000	0.000	0.000
98	E	415	PHE	0	0.038	0.023	25.957	-0.330	-0.330	0.000	0.000	0.000	0.000
99	E	416	CYS	0	-0.014	-0.007	27.043	-0.384	-0.384	0.000	0.000	0.000	0.000
100	E	417	ARG	1	0.913	0.954	27.299	8.476	8.476	0.000	0.000	0.000	0.000
101	E	418	GLN	0	-0.015	0.002	22.786	0.021	0.021	0.000	0.000	0.000	0.000
102	E	419	MET	0	-0.003	-0.005	21.541	-0.641	-0.641	0.000	0.000	0.000	0.000
103	E	420	TYR	0	0.000	-0.016	22.454	-0.647	-0.647	0.000	0.000	0.000	0.000
104	E	421	GLY	0	-0.020	-0.007	23.411	-0.224	-0.224	0.000	0.000	0.000	0.000
105	E	422	MET	0	-0.119	-0.055	18.558	-0.679	-0.679	0.000	0.000	0.000	0.000
106	E	423	LYS	1	0.821	0.920	18.136	10.807	10.807	0.000	0.000	0.000	0.000
107	E	424	VAL	0	-0.029	0.004	17.894	-0.590	-0.590	0.000	0.000	0.000	0.000
108	E	425	ASP	-1	-0.767	-0.854	14.997	-15.301	-15.301	0.000	0.000	0.000	0.000
109	E	426	ASN	0	0.081	0.006	18.510	0.315	0.315	0.000	0.000	0.000	0.000
110	E	427	ALA	0	0.055	0.042	15.395	0.392	0.392	0.000	0.000	0.000	0.000
111	E	428	GLU	-1	-0.802	-0.900	13.801	-16.652	-16.652	0.000	0.000	0.000	0.000
112	E	429	TYR	0	0.024	0.003	16.623	0.259	0.259	0.000	0.000	0.000	0.000
113	E	430	ALA	0	0.016	0.037	19.575	0.316	0.316	0.000	0.000	0.000	0.000
114	E	431	LEU	0	0.017	-0.004	14.295	0.272	0.272	0.000	0.000	0.000	0.000
115	E	432	LEU	0	-0.017	-0.004	18.122	0.110	0.110	0.000	0.000	0.000	0.000
116	E	433	THR	0	-0.032	-0.024	19.987	0.514	0.514	0.000	0.000	0.000	0.000
117	E	434	ALA	0	-0.001	-0.006	20.443	0.369	0.369	0.000	0.000	0.000	0.000
118	E	435	ILE	0	-0.027	-0.014	16.733	0.207	0.207	0.000	0.000	0.000	0.000
119	E	436	VAL	0	-0.008	0.004	21.399	0.264	0.264	0.000	0.000	0.000	0.000
120	E	437	ILE	0	0.008	-0.009	24.615	0.398	0.398	0.000	0.000	0.000	0.000
121	E	438	PHE	0	-0.064	-0.033	22.853	0.411	0.411	0.000	0.000	0.000	0.000
122	E	439	SER	0	-0.004	-0.004	24.521	-0.288	-0.288	0.000	0.000	0.000	0.000
123	E	440	GLU	-1	-0.878	-0.948	25.907	-9.895	-9.895	0.000	0.000	0.000	0.000
124	E	441	ARG	1	0.706	0.820	27.820	10.120	10.120	0.000	0.000	0.000	0.000
125	E	442	PRO	0	0.038	0.013	31.543	0.013	0.013	0.000	0.000	0.000	0.000
126	E	443	SER	0	-0.082	-0.053	34.720	0.206	0.206	0.000	0.000	0.000	0.000
127	E	444	LEU	0	0.018	0.030	30.949	0.153	0.153	0.000	0.000	0.000	0.000
128	E	445	ILE	0	-0.044	-0.022	34.982	0.033	0.033	0.000	0.000	0.000	0.000
129	E	446	GLU	-1	-0.860	-0.923	32.079	-9.217	-9.217	0.000	0.000	0.000	0.000
130	E	447	GLY	0	0.065	0.034	30.306	-0.198	-0.198	0.000	0.000	0.000	0.000
131	E	448	TRP	0	0.024	0.004	28.056	-0.510	-0.510	0.000	0.000	0.000	0.000
132	E	449	LYS	1	0.798	0.903	26.612	9.062	9.062	0.000	0.000	0.000	0.000
133	E	450	VAL	0	0.018	0.006	25.772	-0.428	-0.428	0.000	0.000	0.000	0.000
134	E	451	GLU	-1	-0.849	-0.907	23.187	-12.761	-12.761	0.000	0.000	0.000	0.000
135	E	452	LYS	1	0.793	0.864	22.148	12.807	12.807	0.000	0.000	0.000	0.000
136	E	453	ILE	0	-0.033	-0.015	21.155	-0.605	-0.605	0.000	0.000	0.000	0.000
137	E	454	GLN	0	0.004	0.005	20.313	-0.264	-0.264	0.000	0.000	0.000	0.000
138	E	455	GLU	-1	-0.852	-0.926	17.836	-15.233	-15.233	0.000	0.000	0.000	0.000
139	E	456	ILE	0	0.011	0.010	16.114	-1.088	-1.088	0.000	0.000	0.000	0.000
140	E	457	TYR	0	-0.028	-0.027	15.508	-0.785	-0.785	0.000	0.000	0.000	0.000
141	E	458	LEU	0	-0.017	-0.012	15.175	-0.597	-0.597	0.000	0.000	0.000	0.000
142	E	459	GLU	-1	-0.913	-0.952	10.480	-25.024	-25.024	0.000	0.000	0.000	0.000
143	E	460	ALA	0	-0.009	-0.006	10.736	-1.524	-1.524	0.000	0.000	0.000	0.000
144	E	461	LEU	0	-0.004	-0.009	10.913	-0.948	-0.948	0.000	0.000	0.000	0.000
145	E	462	LYS	1	0.852	0.922	6.779	29.555	29.555	0.000	0.000	0.000	0.000
146	E	463	VAL	0	0.000	-0.006	6.098	-1.761	-1.761	0.000	0.000	0.000	0.000
147	E	464	TYR	0	-0.066	-0.039	6.227	-1.778	-1.778	0.000	0.000	0.000	0.000
148	E	465	VAL	0	-0.011	-0.023	8.104	-0.464	-0.464	0.000	0.000	0.000	0.000
149	E	466	ASP	-1	-0.973	-0.984	4.048	-34.385	-34.300	-0.001	-0.037	-0.047	0.000
150	E	467	ASN	0	-0.070	-0.033	3.441	-5.386	-4.701	0.012	-0.277	-0.420	-0.002
151	E	468	ARG	1	0.905	0.965	5.644	21.008	21.008	0.000	0.000	0.000	0.000
152	E	469	ARG	1	0.824	0.914	9.129	18.167	18.167	0.000	0.000	0.000	0.000
153	E	470	LYS	1	0.990	0.992	8.842	15.360	15.360	0.000	0.000	0.000	0.000
154	E	471	PRO	0	-0.019	-0.009	5.842	1.599	1.599	0.000	0.000	0.000	0.000
155	E	472	ARG	1	0.968	1.013	7.151	24.556	24.556	0.000	0.000	0.000	0.000
156	E	473	SER	0	-0.053	-0.022	8.774	2.439	2.439	0.000	0.000	0.000	0.000
157	E	474	GLY	0	0.116	0.037	7.007	-2.593	-2.593	0.000	0.000	0.000	0.000
158	E	475	THR	0	-0.024	-0.025	10.090	-0.151	-0.151	0.000	0.000	0.000	0.000
159	E	476	ILE	0	0.011	-0.021	11.861	0.992	0.992	0.000	0.000	0.000	0.000
160	E	477	PHE	0	0.095	0.066	11.053	0.509	0.509	0.000	0.000	0.000	0.000
161	E	478	ALA	0	0.051	0.021	13.178	0.791	0.791	0.000	0.000	0.000	0.000
162	E	479	LYS	1	0.918	0.956	16.136	15.477	15.477	0.000	0.000	0.000	0.000
163	E	480	LEU	0	0.051	0.024	14.390	0.784	0.784	0.000	0.000	0.000	0.000
164	E	481	LEU	0	0.018	0.009	15.722	0.606	0.606	0.000	0.000	0.000	0.000
165	E	482	SER	0	-0.090	-0.032	18.848	0.672	0.672	0.000	0.000	0.000	0.000
166	E	483	VAL	0	0.037	0.010	20.972	0.604	0.604	0.000	0.000	0.000	0.000
167	E	484	LEU	0	0.043	0.024	20.710	0.517	0.517	0.000	0.000	0.000	0.000
168	E	485	THR	0	-0.008	-0.014	24.221	0.365	0.365	0.000	0.000	0.000	0.000
169	E	486	GLU	-1	-0.924	-0.960	25.901	-9.874	-9.874	0.000	0.000	0.000	0.000
170	E	487	LEU	0	-0.048	-0.016	25.130	0.463	0.463	0.000	0.000	0.000	0.000
171	E	488	ARG	1	0.928	0.982	26.912	10.672	10.672	0.000	0.000	0.000	0.000
172	E	489	THR	0	0.031	0.024	30.550	0.345	0.345	0.000	0.000	0.000	0.000
173	E	490	LEU	0	0.010	0.001	29.739	0.308	0.308	0.000	0.000	0.000	0.000
174	E	491	GLY	0	0.013	0.009	32.319	0.261	0.261	0.000	0.000	0.000	0.000
175	E	492	ASN	0	-0.049	-0.012	33.797	0.199	0.199	0.000	0.000	0.000	0.000
176	E	493	LEU	0	0.059	0.037	36.310	0.242	0.242	0.000	0.000	0.000	0.000
177	E	494	ASN	0	-0.023	-0.021	36.483	0.365	0.365	0.000	0.000	0.000	0.000
178	E	495	SER	0	-0.048	-0.036	37.773	0.223	0.223	0.000	0.000	0.000	0.000
179	E	496	GLU	-1	-0.819	-0.922	39.486	-7.185	-7.185	0.000	0.000	0.000	0.000
180	E	497	MET	0	-0.040	-0.009	40.792	0.320	0.320	0.000	0.000	0.000	0.000
181	E	498	CYS	0	-0.006	-0.007	41.361	0.243	0.243	0.000	0.000	0.000	0.000
182	E	499	PHE	0	0.001	-0.004	43.349	0.198	0.198	0.000	0.000	0.000	0.000
183	E	500	SER	0	-0.001	-0.016	45.385	0.200	0.200	0.000	0.000	0.000	0.000
184	E	501	LEU	0	-0.074	-0.025	46.330	0.192	0.192	0.000	0.000	0.000	0.000
185	E	502	LYS	1	0.930	0.952	46.334	6.570	6.570	0.000	0.000	0.000	0.000
186	E	503	LEU	0	-0.030	-0.007	49.042	0.129	0.129	0.000	0.000	0.000	0.000
187	E	504	LYS	1	0.931	0.974	49.943	6.095	6.095	0.000	0.000	0.000	0.000
188	E	505	ASN	0	-0.057	-0.028	51.348	0.021	0.021	0.000	0.000	0.000	0.000
189	E	506	LYS	1	0.894	0.935	54.045	5.153	5.153	0.000	0.000	0.000	0.000
190	E	507	LYS	1	0.970	0.991	56.088	5.331	5.331	0.000	0.000	0.000	0.000
191	E	508	LEU	0	-0.026	-0.034	57.913	0.008	0.008	0.000	0.000	0.000	0.000
192	E	509	PRO	0	0.008	0.035	61.719	0.010	0.010	0.000	0.000	0.000	0.000
193	E	510	PRO	0	-0.012	-0.022	64.559	-0.001	-0.001	0.000	0.000	0.000	0.000
194	E	511	PHE	0	0.032	0.011	63.604	0.025	0.025	0.000	0.000	0.000	0.000
195	E	512	LEU	0	0.004	0.004	66.722	-0.036	-0.036	0.000	0.000	0.000	0.000
196	E	513	ALA	0	-0.007	-0.008	62.339	-0.071	-0.071	0.000	0.000	0.000	0.000
197	E	514	GLU	-1	-0.827	-0.890	60.325	-5.054	-5.054	0.000	0.000	0.000	0.000

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