FMO DATABASE

FMODB ID: 7MG5K

Calculation Name: 3JXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JXV

Chain ID: A

ChEMBL ID:

UniProt ID: Q43207

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	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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2692435.644277
FMO2-HF: Nuclear repulsion	2601878.144784
FMO2-HF: Total energy	-90557.499493
FMO2-MP2: Total energy	-90825.464654

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:148:THR)

Summations of interaction energy for fragment #1(A:148:THR)

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.
-8.485	-2.973	0.391	-2.575	-3.331	0.017

Interaction energy analysis for fragmet #1(A:148:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.016

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	150	VAL	0	0.053	0.012	3.723	-0.054	2.680	-0.004	-1.399	-1.332	0.008
4	A	151	ARG	1	0.854	0.931	6.235	1.500	1.500	0.000	0.000	0.000	0.000
5	A	152	ASP	-1	-0.712	-0.845	9.988	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	153	ILE	0	-0.029	-0.012	12.235	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	154	ALA	0	-0.081	-0.044	14.752	0.004	0.004	0.000	0.000	0.000	0.000
8	A	155	LYS	1	0.871	0.951	16.489	0.229	0.229	0.000	0.000	0.000	0.000
9	A	156	ASP	-1	-0.768	-0.860	17.126	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	157	GLY	0	-0.043	-0.021	14.822	0.013	0.013	0.000	0.000	0.000	0.000
11	A	158	GLY	0	-0.014	-0.018	15.736	0.067	0.067	0.000	0.000	0.000	0.000
12	A	159	ILE	0	0.007	0.003	13.501	0.050	0.050	0.000	0.000	0.000	0.000
13	A	160	PHE	0	-0.012	0.004	9.345	-0.102	-0.102	0.000	0.000	0.000	0.000
14	A	161	LYS	1	0.806	0.904	8.789	0.368	0.368	0.000	0.000	0.000	0.000
15	A	162	LYS	1	0.962	0.981	2.756	-9.226	-7.452	0.376	-0.827	-1.324	0.011
16	A	163	ILE	0	0.004	-0.002	4.478	-0.200	0.012	-0.001	-0.024	-0.188	0.000
17	A	164	LEU	0	-0.048	-0.022	3.420	-0.960	-0.168	0.020	-0.325	-0.487	-0.002
18	A	165	LYS	1	0.841	0.912	5.715	-0.195	-0.195	0.000	0.000	0.000	0.000
19	A	166	GLU	-1	-0.856	-0.913	7.271	-0.827	-0.827	0.000	0.000	0.000	0.000
20	A	167	GLY	0	0.016	0.010	9.384	0.096	0.096	0.000	0.000	0.000	0.000
21	A	168	ASP	-1	-0.907	-0.971	12.915	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	169	LYS	1	0.798	0.884	16.115	0.063	0.063	0.000	0.000	0.000	0.000
23	A	170	TRP	0	0.004	-0.009	15.033	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	171	GLU	-1	-0.841	-0.896	18.310	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	172	ASN	0	0.012	-0.002	16.011	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	173	PRO	0	-0.019	0.014	18.220	0.000	0.000	0.000	0.000	0.000	0.000
27	A	174	LYS	1	0.946	0.949	21.082	0.090	0.090	0.000	0.000	0.000	0.000
28	A	175	ASP	-1	-0.773	-0.888	23.918	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	176	PRO	0	-0.026	-0.016	25.991	0.010	0.010	0.000	0.000	0.000	0.000
30	A	177	ASP	-1	-0.768	-0.857	24.660	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	178	GLU	-1	-0.769	-0.865	26.350	0.035	0.035	0.000	0.000	0.000	0.000
32	A	179	VAL	0	-0.016	-0.028	21.133	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	180	PHE	0	0.017	0.031	22.099	0.011	0.011	0.000	0.000	0.000	0.000
34	A	181	VAL	0	-0.018	-0.027	18.451	0.002	0.002	0.000	0.000	0.000	0.000
35	A	182	LYS	1	0.864	0.944	18.043	-0.197	-0.197	0.000	0.000	0.000	0.000
36	A	183	TYR	0	-0.032	-0.044	16.886	0.016	0.016	0.000	0.000	0.000	0.000
37	A	184	GLU	-1	-0.816	-0.904	16.769	0.362	0.362	0.000	0.000	0.000	0.000
38	A	185	ALA	0	-0.024	-0.008	16.814	0.051	0.051	0.000	0.000	0.000	0.000
39	A	186	ARG	1	0.807	0.862	13.451	-0.630	-0.630	0.000	0.000	0.000	0.000
40	A	187	LEU	0	0.043	0.023	18.395	0.002	0.002	0.000	0.000	0.000	0.000
41	A	188	GLU	-1	-0.896	-0.943	16.938	0.327	0.327	0.000	0.000	0.000	0.000
42	A	189	ASP	-1	-0.879	-0.909	17.859	0.287	0.287	0.000	0.000	0.000	0.000
43	A	190	GLY	0	-0.032	-0.017	18.475	0.003	0.003	0.000	0.000	0.000	0.000
44	A	191	THR	0	-0.042	-0.040	19.425	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	192	VAL	0	-0.007	0.008	20.280	0.010	0.010	0.000	0.000	0.000	0.000
46	A	193	VAL	0	-0.019	-0.024	21.933	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	194	SER	0	-0.027	-0.008	22.562	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	195	LYS	1	0.881	0.928	20.979	-0.196	-0.196	0.000	0.000	0.000	0.000
49	A	196	SER	0	-0.011	0.013	21.377	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.911	-0.960	21.250	0.218	0.218	0.000	0.000	0.000	0.000
51	A	198	GLY	0	-0.011	-0.033	22.688	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	199	VAL	0	-0.048	-0.008	23.060	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	200	GLU	-1	-0.830	-0.912	23.705	0.055	0.055	0.000	0.000	0.000	0.000
54	A	201	PHE	0	-0.041	-0.018	20.794	0.005	0.005	0.000	0.000	0.000	0.000
55	A	202	THR	0	0.019	0.004	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	203	VAL	0	-0.055	-0.017	22.238	0.005	0.005	0.000	0.000	0.000	0.000
57	A	204	LYS	1	0.854	0.916	24.628	0.021	0.021	0.000	0.000	0.000	0.000
58	A	205	ASP	-1	-0.854	-0.905	27.101	0.016	0.016	0.000	0.000	0.000	0.000
59	A	206	GLY	0	-0.078	-0.026	24.376	0.006	0.006	0.000	0.000	0.000	0.000
60	A	207	HIS	0	0.045	0.002	23.010	0.014	0.014	0.000	0.000	0.000	0.000
61	A	208	LEU	0	-0.037	0.004	20.869	0.011	0.011	0.000	0.000	0.000	0.000
62	A	209	CYS	0	-0.061	-0.026	21.197	0.004	0.004	0.000	0.000	0.000	0.000
63	A	210	PRO	0	0.070	0.023	22.146	0.001	0.001	0.000	0.000	0.000	0.000
64	A	211	ALA	0	0.022	0.000	17.105	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	212	LEU	0	-0.018	0.005	17.464	0.003	0.003	0.000	0.000	0.000	0.000
66	A	213	ALA	0	0.083	0.053	18.376	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	214	LYS	1	0.870	0.936	18.275	0.035	0.035	0.000	0.000	0.000	0.000
68	A	215	ALA	0	0.036	0.014	14.091	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	216	VAL	0	0.048	0.023	15.068	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	217	LYS	1	0.819	0.918	16.932	0.040	0.040	0.000	0.000	0.000	0.000
71	A	218	THR	0	-0.102	-0.073	13.609	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	219	MET	0	-0.145	-0.051	11.999	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	220	LYS	1	0.922	0.973	11.013	0.348	0.348	0.000	0.000	0.000	0.000
74	A	221	LYS	1	0.943	0.967	14.753	0.003	0.003	0.000	0.000	0.000	0.000
75	A	222	GLY	0	0.029	0.021	15.262	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	223	GLU	-1	-0.808	-0.895	9.849	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	224	LYS	1	0.889	0.927	9.883	-0.376	-0.376	0.000	0.000	0.000	0.000
78	A	225	VAL	0	-0.042	-0.032	7.947	0.041	0.041	0.000	0.000	0.000	0.000
79	A	226	LEU	0	0.037	0.032	7.999	0.032	0.032	0.000	0.000	0.000	0.000
80	A	227	LEU	0	-0.019	-0.023	9.113	0.086	0.086	0.000	0.000	0.000	0.000
81	A	228	ALA	0	0.007	0.020	10.870	0.025	0.025	0.000	0.000	0.000	0.000
82	A	229	VAL	0	-0.002	-0.015	12.537	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	230	LYS	1	0.930	0.958	15.767	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	231	PRO	0	0.073	0.056	18.880	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	232	GLN	0	0.017	-0.001	21.947	0.006	0.006	0.000	0.000	0.000	0.000
86	A	233	TYR	0	-0.062	-0.069	19.304	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	234	GLY	0	0.020	0.014	21.052	0.018	0.018	0.000	0.000	0.000	0.000
88	A	235	PHE	0	0.039	-0.011	22.075	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	236	GLY	0	-0.013	0.013	24.737	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	237	GLU	-1	-0.916	-0.971	26.538	0.040	0.040	0.000	0.000	0.000	0.000
91	A	238	MET	0	-0.009	-0.012	29.576	0.001	0.001	0.000	0.000	0.000	0.000
92	A	239	GLY	0	0.014	0.028	27.483	0.004	0.004	0.000	0.000	0.000	0.000
93	A	240	ARG	1	0.817	0.885	26.368	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	241	PRO	0	0.030	0.032	29.568	0.009	0.009	0.000	0.000	0.000	0.000
95	A	242	ALA	0	0.010	-0.017	30.809	0.006	0.006	0.000	0.000	0.000	0.000
96	A	243	ALA	0	0.015	-0.001	31.598	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	244	GLY	0	0.028	0.047	30.592	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	245	GLU	-1	-0.884	-0.948	26.152	0.209	0.209	0.000	0.000	0.000	0.000
99	A	246	GLY	0	0.023	0.020	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	247	GLY	0	0.045	0.023	26.475	0.010	0.010	0.000	0.000	0.000	0.000
101	A	248	ALA	0	-0.057	-0.014	27.254	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	249	VAL	0	-0.042	-0.022	23.993	0.016	0.016	0.000	0.000	0.000	0.000
103	A	250	PRO	0	0.025	0.012	25.095	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	251	PRO	0	0.030	0.017	26.505	0.006	0.006	0.000	0.000	0.000	0.000
105	A	252	ASN	0	-0.068	-0.058	25.413	0.001	0.001	0.000	0.000	0.000	0.000
106	A	253	ALA	0	0.017	0.025	22.738	0.004	0.004	0.000	0.000	0.000	0.000
107	A	254	SER	0	-0.053	-0.052	17.759	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.077	-0.036	17.812	0.007	0.007	0.000	0.000	0.000	0.000
109	A	256	VAL	0	-0.010	-0.017	12.358	0.048	0.048	0.000	0.000	0.000	0.000
110	A	257	ILE	0	-0.031	-0.023	13.778	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	258	ASP	-1	-0.806	-0.848	12.295	0.877	0.877	0.000	0.000	0.000	0.000
112	A	259	LEU	0	-0.004	-0.008	12.385	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	260	GLU	-1	-0.821	-0.894	12.549	0.305	0.305	0.000	0.000	0.000	0.000
114	A	261	LEU	0	0.016	0.018	14.530	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	262	VAL	0	-0.028	-0.006	16.558	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	263	SER	0	-0.010	-0.029	18.980	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	264	TRP	0	-0.018	-0.004	18.499	0.012	0.012	0.000	0.000	0.000	0.000
118	A	265	LYS	1	0.820	0.899	23.786	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	266	THR	0	0.023	0.003	27.029	0.001	0.001	0.000	0.000	0.000	0.000
120	A	267	VAL	0	0.008	0.003	27.974	0.004	0.004	0.000	0.000	0.000	0.000
121	A	268	THR	0	-0.081	-0.039	30.273	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	269	GLU	-1	-0.854	-0.930	32.448	-0.032	-0.032	0.000	0.000	0.000	0.000
123	A	270	ILE	0	-0.008	-0.015	35.141	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	271	GLY	0	0.048	0.016	38.484	0.003	0.003	0.000	0.000	0.000	0.000
125	A	272	ASP	-1	-0.937	-0.965	40.085	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	273	ASP	-1	-0.793	-0.885	40.777	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	274	LYS	1	0.766	0.890	32.931	0.048	0.048	0.000	0.000	0.000	0.000
128	A	275	LYS	1	0.847	0.911	37.420	0.017	0.017	0.000	0.000	0.000	0.000
129	A	276	ILE	0	0.011	0.036	39.636	0.004	0.004	0.000	0.000	0.000	0.000
130	A	277	LEU	0	-0.034	-0.002	34.159	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	278	LYS	1	0.850	0.926	34.830	0.030	0.030	0.000	0.000	0.000	0.000
132	A	279	LYS	1	0.819	0.897	30.655	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	280	VAL	0	0.022	0.019	30.912	0.003	0.003	0.000	0.000	0.000	0.000
134	A	281	LEU	0	-0.046	-0.031	31.037	0.004	0.004	0.000	0.000	0.000	0.000
135	A	282	LYS	1	0.830	0.909	32.149	0.010	0.010	0.000	0.000	0.000	0.000
136	A	283	GLU	-1	-0.889	-0.958	29.783	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	284	GLY	0	-0.003	0.010	32.841	0.004	0.004	0.000	0.000	0.000	0.000
138	A	285	GLU	-1	-0.895	-0.954	34.687	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	286	GLY	0	-0.033	0.003	35.310	0.000	0.000	0.000	0.000	0.000	0.000
140	A	287	TYR	0	-0.056	-0.050	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	288	GLU	-1	-0.814	-0.889	36.738	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	289	ARG	1	0.877	0.932	33.699	0.045	0.045	0.000	0.000	0.000	0.000
143	A	290	PRO	0	0.035	0.029	41.529	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	291	ASN	0	0.006	0.004	44.243	0.000	0.000	0.000	0.000	0.000	0.000
145	A	292	GLU	-1	-0.889	-0.962	46.517	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	293	GLY	0	0.002	0.004	49.283	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	294	ALA	0	-0.025	-0.014	48.419	0.001	0.001	0.000	0.000	0.000	0.000
148	A	295	VAL	0	0.002	0.013	50.385	0.001	0.001	0.000	0.000	0.000	0.000
149	A	296	VAL	0	-0.009	-0.013	46.441	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	297	THR	0	0.032	0.012	48.251	0.001	0.001	0.000	0.000	0.000	0.000
151	A	298	VAL	0	0.014	0.003	44.698	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	299	LYS	1	0.798	0.919	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	300	ILE	0	-0.019	-0.009	44.860	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	301	THR	0	0.007	-0.002	43.631	0.001	0.001	0.000	0.000	0.000	0.000
155	A	302	GLY	0	0.012	0.029	44.570	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	303	LYS	1	0.876	0.927	41.663	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	304	LEU	0	0.033	0.011	44.703	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	305	GLN	0	-0.023	-0.015	39.992	0.002	0.002	0.000	0.000	0.000	0.000
159	A	306	ASP	-1	-0.813	-0.851	41.465	0.025	0.025	0.000	0.000	0.000	0.000
160	A	307	GLY	0	-0.058	-0.061	42.736	0.000	0.000	0.000	0.000	0.000	0.000
161	A	308	THR	0	-0.024	-0.049	43.718	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	309	VAL	0	-0.006	0.005	45.932	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	310	PHE	0	-0.039	-0.016	47.094	0.000	0.000	0.000	0.000	0.000	0.000
164	A	311	LEU	0	0.047	0.029	49.423	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	312	LYS	1	0.852	0.926	48.862	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	313	LYS	1	0.873	0.936	49.545	0.000	0.000	0.000	0.000	0.000	0.000
167	A	314	GLY	0	0.086	0.041	49.587	0.000	0.000	0.000	0.000	0.000	0.000
168	A	315	HIS	0	-0.034	-0.021	46.521	0.001	0.001	0.000	0.000	0.000	0.000
169	A	316	ASP	-1	-0.843	-0.912	47.588	0.005	0.005	0.000	0.000	0.000	0.000
170	A	317	GLU	-1	-0.885	-0.931	50.783	0.011	0.011	0.000	0.000	0.000	0.000
171	A	318	GLN	0	-0.078	-0.044	51.879	0.000	0.000	0.000	0.000	0.000	0.000
172	A	319	GLU	-1	-0.888	-0.928	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	320	PRO	0	0.036	0.003	52.997	0.000	0.000	0.000	0.000	0.000	0.000
174	A	321	PHE	0	-0.032	-0.015	50.125	0.000	0.000	0.000	0.000	0.000	0.000
175	A	322	GLU	-1	-0.925	-0.979	51.263	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	323	PHE	0	-0.069	-0.033	47.351	0.001	0.001	0.000	0.000	0.000	0.000
177	A	324	LYS	1	0.834	0.946	51.806	0.018	0.018	0.000	0.000	0.000	0.000
178	A	325	THR	0	-0.058	-0.034	47.321	0.001	0.001	0.000	0.000	0.000	0.000
179	A	326	ASP	-1	-0.911	-0.971	49.982	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	327	GLU	-1	-0.896	-0.956	51.513	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	328	GLU	-1	-0.984	-0.987	53.173	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	329	ALA	0	-0.015	0.005	53.295	0.001	0.001	0.000	0.000	0.000	0.000
183	A	330	VAL	0	-0.097	-0.044	48.913	0.002	0.002	0.000	0.000	0.000	0.000
184	A	331	ILE	0	-0.016	0.010	47.049	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	332	GLU	-1	-0.727	-0.865	46.972	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	333	GLY	0	-0.006	-0.029	44.483	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	334	LEU	0	-0.044	-0.026	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	335	ASP	-1	-0.792	-0.892	45.134	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	336	ARG	1	0.914	0.929	43.166	0.023	0.023	0.000	0.000	0.000	0.000
190	A	337	ALA	0	-0.003	-0.003	40.534	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	338	VAL	0	0.041	0.029	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	339	LEU	0	0.005	0.016	42.419	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	340	ASN	0	-0.123	-0.070	37.571	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	341	MET	0	-0.085	-0.035	37.345	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	342	LYN	0	-0.002	0.019	33.421	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	343	LYS	1	0.884	0.934	38.645	0.020	0.020	0.000	0.000	0.000	0.000
197	A	344	GLY	0	0.032	0.017	39.021	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	345	GLU	-1	-0.774	-0.880	35.044	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	346	VAL	0	0.017	0.011	36.224	0.002	0.002	0.000	0.000	0.000	0.000
200	A	347	ALA	0	-0.026	-0.018	35.602	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	348	LEU	0	0.013	0.006	34.906	0.002	0.002	0.000	0.000	0.000	0.000
202	A	349	VAL	0	-0.013	-0.020	36.655	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	350	THR	0	-0.048	-0.015	37.496	0.004	0.004	0.000	0.000	0.000	0.000
204	A	351	ILE	0	0.006	0.002	39.639	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	352	PRO	0	0.005	0.022	41.907	0.003	0.003	0.000	0.000	0.000	0.000
206	A	353	PRO	0	0.067	0.022	44.375	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	354	GLU	-1	-0.850	-0.916	45.921	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	355	TYR	0	-0.054	-0.051	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	356	ALA	0	0.011	-0.008	47.049	0.000	0.000	0.000	0.000	0.000	0.000
210	A	357	TYR	0	0.042	0.024	49.005	0.000	0.000	0.000	0.000	0.000	0.000
211	A	358	GLY	0	0.023	0.032	51.021	0.000	0.000	0.000	0.000	0.000	0.000
212	A	359	SER	0	-0.013	-0.018	52.592	0.001	0.001	0.000	0.000	0.000	0.000
213	A	360	THR	0	0.011	0.004	55.037	0.001	0.001	0.000	0.000	0.000	0.000
214	A	361	GLU	-1	-0.838	-0.896	55.641	0.006	0.006	0.000	0.000	0.000	0.000
215	A	362	SER	0	-0.001	0.010	54.111	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	363	LYS	1	0.787	0.866	55.476	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	364	GLN	0	0.028	0.001	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	365	ASP	-1	-0.922	-0.943	53.047	0.010	0.010	0.000	0.000	0.000	0.000
219	A	366	ALA	0	-0.032	-0.020	52.327	0.001	0.001	0.000	0.000	0.000	0.000
220	A	367	ILE	0	-0.057	-0.030	54.265	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	368	VAL	0	0.024	0.020	50.132	0.001	0.001	0.000	0.000	0.000	0.000
222	A	369	PRO	0	-0.008	-0.008	50.764	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	370	PRO	0	-0.004	0.008	52.122	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	371	ASN	0	-0.059	-0.051	50.440	0.000	0.000	0.000	0.000	0.000	0.000
225	A	372	SER	0	0.027	0.009	47.919	0.001	0.001	0.000	0.000	0.000	0.000
226	A	373	THR	0	-0.100	-0.042	42.298	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	374	VAL	0	0.010	-0.003	44.455	0.002	0.002	0.000	0.000	0.000	0.000
228	A	375	ILE	0	-0.002	-0.008	38.692	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	376	TYR	0	0.022	-0.008	41.808	0.001	0.001	0.000	0.000	0.000	0.000
230	A	377	GLU	-1	-0.961	-0.970	38.991	0.013	0.013	0.000	0.000	0.000	0.000
231	A	378	VAL	0	0.003	-0.011	40.332	0.000	0.000	0.000	0.000	0.000	0.000
232	A	379	GLU	-1	-0.862	-0.935	40.313	0.000	0.000	0.000	0.000	0.000	0.000
233	A	380	LEU	0	-0.020	-0.006	41.185	0.000	0.000	0.000	0.000	0.000	0.000
234	A	381	VAL	0	-0.028	-0.014	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	382	SER	0	-0.072	-0.043	44.770	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	383	PHE	0	0.028	0.000	42.273	0.001	0.001	0.000	0.000	0.000	0.000
237	A	384	VAL	0	-0.020	0.000	47.778	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	385	LYS	1	0.836	0.913	44.045	0.037	0.037	0.000	0.000	0.000	0.000
239	A	386	ASP	-1	-0.896	-0.939	49.380	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:THR)