FMO DATABASE

FMODB ID: 6G3JZ

Calculation Name: 2HE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y2J2

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4063887.382619
FMO2-HF: Nuclear repulsion	3947404.701465
FMO2-HF: Total energy	-116482.681155
FMO2-MP2: Total energy	-116820.147005

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:108:LYS)

Summations of interaction energy for fragment #1(A:108: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.
38.176	41.288	0.007	-1.329	-1.791	-0.001

Interaction energy analysis for fragmet #1(A:108:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.014 / q_NPA : 0.997

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	110	MET	0	0.003	0.045	3.651	3.736	5.998	0.003	-1.205	-1.060	-0.001
4	A	111	GLN	0	0.127	0.074	7.414	-1.884	-1.884	0.000	0.000	0.000	0.000
5	A	112	CYS	0	-0.126	-0.057	9.926	1.477	1.477	0.000	0.000	0.000	0.000
6	A	113	LYS	1	0.869	0.937	12.723	16.776	16.776	0.000	0.000	0.000	0.000
7	A	114	VAL	0	0.014	0.005	16.251	0.291	0.291	0.000	0.000	0.000	0.000
8	A	115	ILE	0	0.018	0.011	18.947	0.032	0.032	0.000	0.000	0.000	0.000
9	A	116	LEU	0	0.000	-0.007	20.750	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	117	LEU	0	-0.030	-0.031	24.244	0.314	0.314	0.000	0.000	0.000	0.000
11	A	118	ASP	-1	-0.768	-0.834	26.583	-11.433	-11.433	0.000	0.000	0.000	0.000
12	A	119	GLY	0	-0.042	-0.014	27.521	0.235	0.235	0.000	0.000	0.000	0.000
13	A	120	SER	0	-0.067	-0.056	24.000	-0.425	-0.425	0.000	0.000	0.000	0.000
14	A	121	GLU	-1	-0.875	-0.963	19.084	-14.888	-14.888	0.000	0.000	0.000	0.000
15	A	122	TYR	0	0.023	0.013	13.927	-1.101	-1.101	0.000	0.000	0.000	0.000
16	A	123	THR	0	-0.016	-0.016	13.035	0.120	0.120	0.000	0.000	0.000	0.000
17	A	124	CYS	0	-0.058	0.001	10.703	-0.763	-0.763	0.000	0.000	0.000	0.000
18	A	125	ASP	-1	-0.836	-0.919	6.093	-32.916	-32.916	0.000	0.000	0.000	0.000
19	A	126	VAL	0	-0.011	-0.013	7.025	-0.951	-0.951	0.000	0.000	0.000	0.000
20	A	127	GLU	-1	-0.824	-0.914	3.566	-40.507	-40.000	0.005	-0.071	-0.441	0.000
21	A	128	LYS	1	0.908	0.921	4.283	30.993	31.336	-0.001	-0.053	-0.290	0.000
22	A	129	ARG	1	0.823	0.907	5.537	35.439	35.439	0.000	0.000	0.000	0.000
23	A	130	SER	0	0.023	0.012	8.103	1.207	1.207	0.000	0.000	0.000	0.000
24	A	131	ARG	1	0.927	0.965	10.245	19.316	19.316	0.000	0.000	0.000	0.000
25	A	132	GLY	0	0.036	0.008	13.619	-0.968	-0.968	0.000	0.000	0.000	0.000
26	A	133	GLN	0	-0.015	-0.017	15.946	0.282	0.282	0.000	0.000	0.000	0.000
27	A	134	VAL	0	-0.008	0.013	9.790	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	135	LEU	0	0.007	0.001	12.832	-0.532	-0.532	0.000	0.000	0.000	0.000
29	A	136	PHE	0	-0.020	-0.014	13.870	0.174	0.174	0.000	0.000	0.000	0.000
30	A	137	ASP	-1	-0.816	-0.912	15.264	-17.247	-17.247	0.000	0.000	0.000	0.000
31	A	138	LYS	1	0.935	0.969	9.308	27.773	27.773	0.000	0.000	0.000	0.000
32	A	139	VAL	0	0.002	0.006	14.828	0.444	0.444	0.000	0.000	0.000	0.000
33	A	140	CYS	0	-0.042	-0.019	17.697	0.836	0.836	0.000	0.000	0.000	0.000
34	A	141	GLU	-1	-0.938	-0.957	15.560	-19.610	-19.610	0.000	0.000	0.000	0.000
35	A	142	HIS	0	-0.041	-0.020	17.337	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	143	LEU	0	-0.009	0.007	19.111	0.491	0.491	0.000	0.000	0.000	0.000
37	A	144	ASN	0	-0.027	0.015	21.970	0.583	0.583	0.000	0.000	0.000	0.000
38	A	145	LEU	0	-0.018	0.006	23.041	0.556	0.556	0.000	0.000	0.000	0.000
39	A	146	LEU	0	0.046	0.016	23.659	-0.625	-0.625	0.000	0.000	0.000	0.000
40	A	147	GLU	-1	-0.767	-0.859	25.964	-10.015	-10.015	0.000	0.000	0.000	0.000
41	A	148	LYS	1	0.917	0.931	19.579	15.809	15.809	0.000	0.000	0.000	0.000
42	A	149	ASP	-1	-0.897	-0.949	25.132	-12.341	-12.341	0.000	0.000	0.000	0.000
43	A	150	TYR	0	-0.026	-0.016	27.144	0.173	0.173	0.000	0.000	0.000	0.000
44	A	151	PHE	0	0.010	0.023	25.119	0.205	0.205	0.000	0.000	0.000	0.000
45	A	152	GLY	0	0.003	-0.005	23.358	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	153	LEU	0	-0.002	0.014	17.761	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	154	THR	0	-0.031	-0.009	21.886	0.152	0.152	0.000	0.000	0.000	0.000
48	A	155	TYR	0	0.042	0.021	19.980	-0.423	-0.423	0.000	0.000	0.000	0.000
49	A	156	ARG	1	0.924	0.951	21.991	11.088	11.088	0.000	0.000	0.000	0.000
50	A	157	ASP	-1	-0.830	-0.913	21.949	-11.336	-11.336	0.000	0.000	0.000	0.000
51	A	158	ALA	0	0.006	-0.019	22.586	0.136	0.136	0.000	0.000	0.000	0.000
52	A	159	GLU	-1	-0.912	-0.927	24.032	-9.047	-9.047	0.000	0.000	0.000	0.000
53	A	160	ASN	0	0.036	0.015	26.217	0.004	0.004	0.000	0.000	0.000	0.000
54	A	161	GLN	0	-0.046	-0.019	27.163	0.346	0.346	0.000	0.000	0.000	0.000
55	A	162	LYS	1	0.996	0.991	26.160	9.675	9.675	0.000	0.000	0.000	0.000
56	A	163	ASN	0	-0.103	-0.043	23.694	0.488	0.488	0.000	0.000	0.000	0.000
57	A	164	TRP	0	0.082	0.051	24.266	-0.393	-0.393	0.000	0.000	0.000	0.000
58	A	165	LEU	0	-0.037	-0.021	16.397	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	166	ASP	-1	-0.917	-0.963	20.811	-13.359	-13.359	0.000	0.000	0.000	0.000
60	A	167	PRO	0	0.093	0.042	18.616	-0.874	-0.874	0.000	0.000	0.000	0.000
61	A	168	ALA	0	0.045	0.023	18.145	-0.991	-0.991	0.000	0.000	0.000	0.000
62	A	169	LYS	1	0.875	0.932	17.901	13.203	13.203	0.000	0.000	0.000	0.000
63	A	170	GLU	-1	-0.927	-0.979	12.547	-20.210	-20.210	0.000	0.000	0.000	0.000
64	A	171	ILE	0	0.094	0.049	11.700	1.327	1.327	0.000	0.000	0.000	0.000
65	A	172	LYS	1	0.978	1.005	9.498	21.600	21.600	0.000	0.000	0.000	0.000
66	A	173	LYS	1	0.843	0.923	12.933	16.846	16.846	0.000	0.000	0.000	0.000
67	A	174	GLN	0	-0.105	-0.045	16.206	1.623	1.623	0.000	0.000	0.000	0.000
68	A	175	VAL	0	0.017	0.021	15.321	0.785	0.785	0.000	0.000	0.000	0.000
69	A	176	ARG	1	0.907	0.951	14.963	13.609	13.609	0.000	0.000	0.000	0.000
70	A	177	SER	0	0.071	0.035	14.992	-0.596	-0.596	0.000	0.000	0.000	0.000
71	A	178	GLY	0	0.037	0.004	12.570	-0.537	-0.537	0.000	0.000	0.000	0.000
72	A	179	ALA	0	0.003	-0.003	12.974	-0.911	-0.911	0.000	0.000	0.000	0.000
73	A	180	TRP	0	-0.066	-0.036	9.513	0.012	0.012	0.000	0.000	0.000	0.000
74	A	181	HIS	0	0.034	0.017	14.905	-1.282	-1.282	0.000	0.000	0.000	0.000
75	A	182	PHE	0	-0.041	-0.042	14.777	0.469	0.469	0.000	0.000	0.000	0.000
76	A	183	SER	0	-0.021	0.016	19.905	0.074	0.074	0.000	0.000	0.000	0.000
77	A	184	PHE	0	0.044	0.004	21.822	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	185	ASN	0	-0.057	-0.033	23.578	0.171	0.171	0.000	0.000	0.000	0.000
79	A	186	VAL	0	0.068	0.036	26.878	-0.316	-0.316	0.000	0.000	0.000	0.000
80	A	187	LYS	1	0.739	0.874	25.755	11.432	11.432	0.000	0.000	0.000	0.000
81	A	188	PHE	0	-0.075	-0.040	28.670	0.335	0.335	0.000	0.000	0.000	0.000
82	A	189	TYR	0	0.006	-0.017	32.478	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	190	PRO	0	0.028	0.024	33.928	0.212	0.212	0.000	0.000	0.000	0.000
84	A	191	PRO	0	-0.015	-0.013	36.709	0.144	0.144	0.000	0.000	0.000	0.000
85	A	192	ASP	-1	-0.846	-0.928	39.945	-7.261	-7.261	0.000	0.000	0.000	0.000
86	A	193	PRO	0	0.023	0.007	37.765	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	194	ALA	0	0.038	0.029	38.312	-0.185	-0.185	0.000	0.000	0.000	0.000
88	A	195	GLN	0	-0.101	-0.061	39.690	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	196	LEU	0	-0.084	-0.023	33.217	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	197	SER	0	0.010	-0.005	33.158	0.259	0.259	0.000	0.000	0.000	0.000
91	A	198	GLU	-1	-0.972	-0.987	29.591	-10.726	-10.726	0.000	0.000	0.000	0.000
92	A	199	ASP	-1	-0.830	-0.917	33.592	-8.611	-8.611	0.000	0.000	0.000	0.000
93	A	200	ILE	0	0.038	0.025	28.408	0.084	0.084	0.000	0.000	0.000	0.000
94	A	201	THR	0	-0.047	-0.045	29.982	-0.276	-0.276	0.000	0.000	0.000	0.000
95	A	202	ARG	1	0.847	0.898	31.134	8.598	8.598	0.000	0.000	0.000	0.000
96	A	203	TYR	0	0.030	0.037	30.807	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	204	TYR	0	-0.014	-0.057	25.682	0.071	0.071	0.000	0.000	0.000	0.000
98	A	205	LEU	0	-0.050	-0.025	30.633	0.022	0.022	0.000	0.000	0.000	0.000
99	A	206	CYS	0	0.001	-0.008	33.197	0.253	0.253	0.000	0.000	0.000	0.000
100	A	207	LEU	0	0.004	0.025	29.893	0.155	0.155	0.000	0.000	0.000	0.000
101	A	208	GLN	0	0.021	0.024	30.194	-0.317	-0.317	0.000	0.000	0.000	0.000
102	A	209	LEU	0	-0.023	-0.018	32.783	0.216	0.216	0.000	0.000	0.000	0.000
103	A	210	ARG	1	0.906	0.954	35.934	8.915	8.915	0.000	0.000	0.000	0.000
104	A	211	ASP	-1	-0.817	-0.884	32.717	-9.245	-9.245	0.000	0.000	0.000	0.000
105	A	212	ASP	-1	-0.809	-0.899	34.707	-8.899	-8.899	0.000	0.000	0.000	0.000
106	A	213	ILE	0	-0.026	-0.011	36.815	0.207	0.207	0.000	0.000	0.000	0.000
107	A	214	VAL	0	0.002	0.009	37.875	0.168	0.168	0.000	0.000	0.000	0.000
108	A	215	SER	0	-0.066	-0.043	36.039	0.136	0.136	0.000	0.000	0.000	0.000
109	A	216	GLY	0	-0.014	-0.016	38.153	0.071	0.071	0.000	0.000	0.000	0.000
110	A	217	ARG	1	0.706	0.840	33.473	9.118	9.118	0.000	0.000	0.000	0.000
111	A	218	LEU	0	-0.015	0.014	39.356	0.046	0.046	0.000	0.000	0.000	0.000
112	A	219	PRO	0	-0.019	-0.011	41.341	0.093	0.093	0.000	0.000	0.000	0.000
113	A	220	CYS	0	-0.040	-0.032	44.942	0.019	0.019	0.000	0.000	0.000	0.000
114	A	221	SER	0	0.034	0.030	47.470	0.044	0.044	0.000	0.000	0.000	0.000
115	A	222	PHE	0	0.088	0.034	49.854	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	223	VAL	0	0.020	0.003	51.110	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	224	THR	0	0.015	0.000	46.966	0.009	0.009	0.000	0.000	0.000	0.000
118	A	225	LEU	0	-0.001	0.002	45.243	-0.119	-0.119	0.000	0.000	0.000	0.000
119	A	226	ALA	0	0.037	0.029	46.783	-0.117	-0.117	0.000	0.000	0.000	0.000
120	A	227	LEU	0	-0.024	-0.010	48.598	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	228	LEU	0	-0.023	-0.009	42.975	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	229	GLY	0	0.050	0.017	43.985	-0.150	-0.150	0.000	0.000	0.000	0.000
123	A	230	SER	0	0.016	0.013	44.560	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	231	TYR	0	-0.020	-0.015	43.704	0.058	0.058	0.000	0.000	0.000	0.000
125	A	232	THR	0	-0.021	0.000	39.365	-0.197	-0.197	0.000	0.000	0.000	0.000
126	A	233	VAL	0	0.005	-0.002	41.275	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	234	GLN	0	-0.022	-0.019	43.496	0.035	0.035	0.000	0.000	0.000	0.000
128	A	235	SER	0	-0.140	-0.095	38.572	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	236	GLU	-1	-0.823	-0.915	36.050	-8.985	-8.985	0.000	0.000	0.000	0.000
130	A	237	LEU	0	-0.025	-0.022	39.671	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	238	GLY	0	0.016	0.043	42.714	0.077	0.077	0.000	0.000	0.000	0.000
132	A	239	ASP	-1	-0.832	-0.918	44.645	-6.483	-6.483	0.000	0.000	0.000	0.000
133	A	240	TYR	0	-0.030	-0.019	48.470	0.064	0.064	0.000	0.000	0.000	0.000
134	A	241	ASP	-1	-0.849	-0.957	50.522	-6.072	-6.072	0.000	0.000	0.000	0.000
135	A	242	PRO	0	-0.046	-0.034	51.865	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	243	ASP	-1	-0.936	-0.953	53.109	-5.797	-5.797	0.000	0.000	0.000	0.000
137	A	244	GLU	-1	-0.985	-0.988	47.120	-6.911	-6.911	0.000	0.000	0.000	0.000
138	A	245	CYS	0	-0.120	-0.023	48.834	-0.140	-0.140	0.000	0.000	0.000	0.000
139	A	246	GLY	0	0.054	0.028	50.573	0.157	0.157	0.000	0.000	0.000	0.000
140	A	247	SER	0	-0.078	-0.081	51.475	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	248	ASP	-1	-0.901	-0.942	48.474	-6.597	-6.597	0.000	0.000	0.000	0.000
142	A	249	TYR	0	-0.040	-0.036	46.865	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	250	ILE	0	-0.009	-0.007	44.874	-0.176	-0.176	0.000	0.000	0.000	0.000
144	A	251	SER	0	0.022	0.014	45.363	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	252	GLU	-1	-0.973	-0.984	40.337	-7.638	-7.638	0.000	0.000	0.000	0.000
146	A	253	PHE	0	-0.054	-0.013	39.413	-0.270	-0.270	0.000	0.000	0.000	0.000
147	A	254	ARG	1	0.917	0.963	36.665	8.405	8.405	0.000	0.000	0.000	0.000
148	A	255	PHE	0	0.050	0.005	40.912	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	256	ALA	0	-0.009	-0.023	43.148	0.057	0.057	0.000	0.000	0.000	0.000
150	A	257	PRO	0	-0.048	-0.001	42.210	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	258	ASN	0	-0.055	-0.028	43.241	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	259	HIS	0	0.093	0.055	44.587	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	260	THR	0	-0.020	-0.009	47.662	0.073	0.073	0.000	0.000	0.000	0.000
154	A	261	LYS	1	1.044	0.998	50.826	5.687	5.687	0.000	0.000	0.000	0.000
155	A	262	GLU	-1	-0.893	-0.926	53.302	-5.691	-5.691	0.000	0.000	0.000	0.000
156	A	263	LEU	0	-0.060	-0.035	47.445	0.014	0.014	0.000	0.000	0.000	0.000
157	A	264	GLU	-1	-0.920	-0.961	49.303	-6.534	-6.534	0.000	0.000	0.000	0.000
158	A	265	ASP	-1	-0.869	-0.945	50.669	-5.802	-5.802	0.000	0.000	0.000	0.000
159	A	266	LYS	1	0.871	0.950	52.852	5.825	5.825	0.000	0.000	0.000	0.000
160	A	267	VAL	0	-0.010	-0.003	47.027	0.007	0.007	0.000	0.000	0.000	0.000
161	A	268	ILE	0	0.042	0.031	50.224	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	269	GLU	-1	-0.989	-0.991	51.744	-5.563	-5.563	0.000	0.000	0.000	0.000
163	A	270	LEU	0	-0.022	-0.035	51.226	0.033	0.033	0.000	0.000	0.000	0.000
164	A	271	HIS	0	0.013	0.051	47.238	0.066	0.066	0.000	0.000	0.000	0.000
165	A	272	LYS	1	0.946	0.989	50.298	5.725	5.725	0.000	0.000	0.000	0.000
166	A	273	SER	0	-0.119	-0.085	52.955	0.035	0.035	0.000	0.000	0.000	0.000
167	A	274	HIS	1	0.792	0.886	48.212	6.513	6.513	0.000	0.000	0.000	0.000
168	A	275	ARG	1	1.012	1.020	49.788	5.962	5.962	0.000	0.000	0.000	0.000
169	A	276	GLY	0	-0.028	-0.021	49.832	0.102	0.102	0.000	0.000	0.000	0.000
170	A	277	MET	0	-0.095	-0.012	45.604	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	278	THR	0	0.034	0.019	42.584	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	279	PRO	0	0.091	0.025	38.955	0.075	0.075	0.000	0.000	0.000	0.000
173	A	280	ALA	0	0.073	0.046	39.273	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	281	GLU	-1	-0.869	-0.929	40.231	-6.730	-6.730	0.000	0.000	0.000	0.000
175	A	282	ALA	0	0.019	-0.005	42.461	0.066	0.066	0.000	0.000	0.000	0.000
176	A	283	GLU	-1	-0.838	-0.926	36.910	-8.636	-8.636	0.000	0.000	0.000	0.000
177	A	284	MET	0	-0.031	-0.015	40.391	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	285	HIS	0	-0.011	-0.006	42.006	0.050	0.050	0.000	0.000	0.000	0.000
179	A	286	PHE	0	-0.026	0.004	39.016	0.097	0.097	0.000	0.000	0.000	0.000
180	A	287	LEU	0	-0.021	-0.022	37.269	0.049	0.049	0.000	0.000	0.000	0.000
181	A	288	GLU	-1	-0.897	-0.944	41.401	-6.973	-6.973	0.000	0.000	0.000	0.000
182	A	289	ASN	0	-0.066	-0.064	44.808	0.250	0.250	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.025	0.011	41.172	0.062	0.062	0.000	0.000	0.000	0.000
184	A	291	LYS	1	0.871	0.944	41.752	7.206	7.206	0.000	0.000	0.000	0.000
185	A	292	LYS	1	0.847	0.935	42.777	6.753	6.753	0.000	0.000	0.000	0.000
186	A	293	LEU	0	-0.019	0.004	43.247	0.174	0.174	0.000	0.000	0.000	0.000
187	A	294	SER	0	-0.045	-0.029	44.763	-0.122	-0.122	0.000	0.000	0.000	0.000
188	A	295	MET	0	-0.021	-0.019	41.603	0.024	0.024	0.000	0.000	0.000	0.000
189	A	296	TYR	0	0.011	-0.001	38.152	-0.267	-0.267	0.000	0.000	0.000	0.000
190	A	297	GLY	0	0.022	0.000	36.700	0.034	0.034	0.000	0.000	0.000	0.000
191	A	298	VAL	0	-0.104	-0.035	37.166	-0.081	-0.081	0.000	0.000	0.000	0.000
192	A	299	ASP	-1	-0.830	-0.910	33.234	-9.302	-9.302	0.000	0.000	0.000	0.000
193	A	300	LEU	0	0.001	-0.013	36.110	0.168	0.168	0.000	0.000	0.000	0.000
194	A	301	HIS	0	-0.069	-0.039	32.941	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	302	HIS	0	0.025	0.009	37.798	0.084	0.084	0.000	0.000	0.000	0.000
196	A	303	ALA	0	-0.077	-0.052	39.043	-0.171	-0.171	0.000	0.000	0.000	0.000
197	A	304	LYS	1	0.975	1.008	41.623	6.722	6.722	0.000	0.000	0.000	0.000
198	A	305	ASP	-1	-0.749	-0.859	44.809	-6.313	-6.313	0.000	0.000	0.000	0.000
199	A	306	SER	0	-0.044	-0.052	47.398	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	307	GLU	-1	-0.991	-0.986	49.356	-5.685	-5.685	0.000	0.000	0.000	0.000
201	A	308	GLY	0	-0.061	-0.026	48.112	0.050	0.050	0.000	0.000	0.000	0.000
202	A	309	VAL	0	0.017	0.015	49.101	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	310	GLU	-1	-0.993	-1.011	44.847	-6.814	-6.814	0.000	0.000	0.000	0.000
204	A	311	ILE	0	-0.032	-0.005	44.427	0.088	0.088	0.000	0.000	0.000	0.000
205	A	312	MET	0	-0.032	-0.022	41.988	-0.196	-0.196	0.000	0.000	0.000	0.000
206	A	313	LEU	0	-0.011	-0.009	40.162	0.139	0.139	0.000	0.000	0.000	0.000
207	A	314	GLY	0	0.031	0.015	39.659	-0.174	-0.174	0.000	0.000	0.000	0.000
208	A	315	VAL	0	-0.020	-0.012	35.621	0.179	0.179	0.000	0.000	0.000	0.000
209	A	316	CYS	0	0.040	0.042	37.488	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.103	0.054	38.435	0.030	0.030	0.000	0.000	0.000	0.000
211	A	318	SER	0	0.031	0.015	39.279	0.157	0.157	0.000	0.000	0.000	0.000
212	A	319	GLY	0	0.026	-0.042	41.742	0.133	0.133	0.000	0.000	0.000	0.000
213	A	320	LEU	0	-0.029	0.016	40.008	-0.144	-0.144	0.000	0.000	0.000	0.000
214	A	321	LEU	0	-0.037	-0.027	42.412	0.269	0.269	0.000	0.000	0.000	0.000
215	A	322	ILE	0	0.016	0.009	43.807	-0.116	-0.116	0.000	0.000	0.000	0.000
216	A	323	TYR	0	0.019	0.003	43.271	0.103	0.103	0.000	0.000	0.000	0.000
217	A	324	ARG	1	1.006	0.990	47.234	5.757	5.757	0.000	0.000	0.000	0.000
218	A	325	ASP	-1	-0.855	-0.918	49.580	-5.881	-5.881	0.000	0.000	0.000	0.000
219	A	326	ARG	1	0.922	0.951	47.335	6.487	6.487	0.000	0.000	0.000	0.000
220	A	327	LEU	0	0.029	0.033	48.975	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	328	ARG	1	0.961	0.976	48.053	6.285	6.285	0.000	0.000	0.000	0.000
222	A	329	ILE	0	0.001	-0.010	49.732	0.107	0.107	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.005	-0.003	49.216	0.089	0.089	0.000	0.000	0.000	0.000
224	A	331	ARG	1	0.839	0.925	45.171	6.729	6.729	0.000	0.000	0.000	0.000
225	A	332	PHE	0	0.008	0.014	45.273	0.129	0.129	0.000	0.000	0.000	0.000
226	A	333	ALA	0	-0.022	-0.001	44.623	-0.188	-0.188	0.000	0.000	0.000	0.000
227	A	334	TRP	0	0.068	0.002	38.248	0.103	0.103	0.000	0.000	0.000	0.000
228	A	335	PRO	0	-0.005	-0.010	42.894	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	336	LYS	1	0.855	0.922	45.105	6.346	6.346	0.000	0.000	0.000	0.000
230	A	337	VAL	0	-0.039	0.001	41.715	0.078	0.078	0.000	0.000	0.000	0.000
231	A	338	LEU	0	0.017	0.002	43.268	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	339	LYS	1	0.923	0.950	40.090	7.458	7.458	0.000	0.000	0.000	0.000
233	A	340	ILE	0	0.068	0.057	37.076	0.131	0.131	0.000	0.000	0.000	0.000
234	A	341	SER	0	-0.112	-0.058	37.005	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	342	TYR	0	0.074	0.029	31.240	-0.066	-0.066	0.000	0.000	0.000	0.000
236	A	343	LYS	1	0.981	0.986	36.829	7.135	7.135	0.000	0.000	0.000	0.000
237	A	344	ARG	1	0.935	0.970	35.813	7.415	7.415	0.000	0.000	0.000	0.000
238	A	345	ASN	0	0.039	0.005	35.812	-0.309	-0.309	0.000	0.000	0.000	0.000
239	A	346	ASN	0	-0.025	0.003	37.639	0.100	0.100	0.000	0.000	0.000	0.000
240	A	347	PHE	0	0.079	0.041	37.118	-0.205	-0.205	0.000	0.000	0.000	0.000
241	A	348	TYR	0	-0.015	-0.020	39.389	0.153	0.153	0.000	0.000	0.000	0.000
242	A	349	ILE	0	0.045	0.025	40.923	-0.225	-0.225	0.000	0.000	0.000	0.000
243	A	350	LYS	1	0.872	0.952	43.297	6.917	6.917	0.000	0.000	0.000	0.000
244	A	351	ILE	0	0.045	0.029	45.914	-0.108	-0.108	0.000	0.000	0.000	0.000
245	A	352	ARG	1	0.932	0.962	48.666	6.214	6.214	0.000	0.000	0.000	0.000
246	A	353	PRO	0	-0.029	0.002	52.135	0.004	0.004	0.000	0.000	0.000	0.000
247	A	354	GLY	0	0.012	0.003	54.643	0.058	0.058	0.000	0.000	0.000	0.000
248	A	355	GLU	-1	-0.927	-0.955	57.272	-5.183	-5.183	0.000	0.000	0.000	0.000
249	A	356	PHE	0	0.030	-0.002	59.046	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	357	GLU	-1	-0.903	-0.923	53.019	-6.140	-6.140	0.000	0.000	0.000	0.000
251	A	358	GLN	0	0.003	-0.001	55.665	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	359	PHE	0	-0.008	-0.019	55.301	0.005	0.005	0.000	0.000	0.000	0.000
253	A	360	GLU	-1	-0.876	-0.937	49.634	-6.490	-6.490	0.000	0.000	0.000	0.000
254	A	361	SER	0	0.009	0.004	50.765	0.063	0.063	0.000	0.000	0.000	0.000
255	A	362	THR	0	-0.057	-0.035	45.158	-0.198	-0.198	0.000	0.000	0.000	0.000
256	A	363	ILE	0	0.041	0.033	46.658	0.110	0.110	0.000	0.000	0.000	0.000
257	A	364	GLY	0	-0.037	-0.039	44.130	-0.195	-0.195	0.000	0.000	0.000	0.000
258	A	365	PHE	0	0.041	0.031	41.860	0.087	0.087	0.000	0.000	0.000	0.000
259	A	366	LYS	1	0.891	0.941	41.620	6.862	6.862	0.000	0.000	0.000	0.000
260	A	367	LEU	0	0.046	0.014	36.243	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	368	PRO	0	0.038	0.012	36.210	0.067	0.067	0.000	0.000	0.000	0.000
262	A	369	ASN	0	0.013	0.005	32.634	-0.173	-0.173	0.000	0.000	0.000	0.000
263	A	370	HIS	0	0.012	-0.007	29.756	0.008	0.008	0.000	0.000	0.000	0.000
264	A	371	ARG	1	0.847	0.910	27.050	9.402	9.402	0.000	0.000	0.000	0.000
265	A	372	ALA	0	0.064	0.036	30.460	-0.194	-0.194	0.000	0.000	0.000	0.000
266	A	373	ALA	0	0.024	0.027	32.972	0.006	0.006	0.000	0.000	0.000	0.000
267	A	374	LYS	1	0.865	0.935	27.579	10.279	10.279	0.000	0.000	0.000	0.000
268	A	375	ARG	1	0.980	0.983	27.768	9.848	9.848	0.000	0.000	0.000	0.000
269	A	376	LEU	0	0.044	0.044	30.552	-0.101	-0.101	0.000	0.000	0.000	0.000
270	A	377	TRP	0	0.005	-0.014	29.665	-0.186	-0.186	0.000	0.000	0.000	0.000
271	A	378	LYS	1	0.886	0.946	27.470	10.651	10.651	0.000	0.000	0.000	0.000
272	A	379	VAL	0	0.087	0.057	30.964	-0.087	-0.087	0.000	0.000	0.000	0.000
273	A	380	CYS	0	-0.019	0.006	32.132	0.197	0.197	0.000	0.000	0.000	0.000
274	A	381	VAL	0	-0.041	-0.014	32.135	0.071	0.071	0.000	0.000	0.000	0.000
275	A	382	GLU	-1	-0.895	-0.944	27.334	-11.173	-11.173	0.000	0.000	0.000	0.000
276	A	383	HIS	0	0.053	0.020	31.833	0.084	0.084	0.000	0.000	0.000	0.000
277	A	384	HIS	0	-0.063	-0.026	34.675	0.127	0.127	0.000	0.000	0.000	0.000
278	A	385	THR	0	-0.054	-0.055	32.247	0.147	0.147	0.000	0.000	0.000	0.000
279	A	386	PHE	0	0.019	0.015	30.474	0.095	0.095	0.000	0.000	0.000	0.000
280	A	387	PHE	0	0.032	0.000	33.890	0.062	0.062	0.000	0.000	0.000	0.000
281	A	388	ARG	1	0.847	0.958	37.315	8.182	8.182	0.000	0.000	0.000	0.000
282	A	389	LEU	0	-0.066	-0.048	32.567	0.153	0.153	0.000	0.000	0.000	0.000
283	A	390	LEU	0	0.032	0.049	34.489	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:LYS)