FMO DATABASE

FMODB ID: 164NZ

Calculation Name: 2WOZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WOZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ER30

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4599896.272894
FMO2-HF: Nuclear repulsion	4477887.4816
FMO2-HF: Total energy	-122008.791294
FMO2-MP2: Total energy	-122361.966088

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:289:PRO)

Summations of interaction energy for fragment #1(A:289:PRO)

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.
-3.526	-1.304	0.033	-1.239	-1.016	0.001

Interaction energy analysis for fragmet #1(A:289:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.019

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	291	TYR	0	0.008	-0.004	3.304	-3.041	-0.819	0.033	-1.239	-1.016	0.001
4	A	292	LEU	0	-0.005	-0.007	6.098	0.437	0.437	0.000	0.000	0.000	0.000
5	A	293	ASN	0	-0.051	-0.022	9.050	0.280	0.280	0.000	0.000	0.000	0.000
6	A	294	ASP	-1	-0.872	-0.924	10.408	-1.077	-1.077	0.000	0.000	0.000	0.000
7	A	295	ILE	0	-0.043	-0.026	12.431	0.005	0.005	0.000	0.000	0.000	0.000
8	A	296	PRO	0	-0.003	0.010	15.606	0.008	0.008	0.000	0.000	0.000	0.000
9	A	297	ARG	1	0.968	0.970	17.308	0.350	0.350	0.000	0.000	0.000	0.000
10	A	298	HIS	0	0.036	0.022	20.650	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	299	GLY	0	-0.026	-0.014	23.915	0.009	0.009	0.000	0.000	0.000	0.000
12	A	300	MET	0	-0.001	-0.010	24.956	0.009	0.009	0.000	0.000	0.000	0.000
13	A	301	PHE	0	0.006	0.001	27.761	0.011	0.011	0.000	0.000	0.000	0.000
14	A	302	VAL	0	0.010	0.016	27.001	0.011	0.011	0.000	0.000	0.000	0.000
15	A	303	LYS	1	0.897	0.943	24.636	0.174	0.174	0.000	0.000	0.000	0.000
16	A	304	ASP	-1	-0.911	-0.950	23.597	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	305	LEU	0	-0.068	-0.037	26.715	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	306	ILE	0	0.024	0.003	28.347	0.005	0.005	0.000	0.000	0.000	0.000
19	A	307	LEU	0	-0.023	-0.013	31.417	0.000	0.000	0.000	0.000	0.000	0.000
20	A	308	LEU	0	-0.002	-0.004	34.564	0.004	0.004	0.000	0.000	0.000	0.000
21	A	309	VAL	0	0.022	0.013	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	310	ASN	0	0.044	0.025	41.046	0.002	0.002	0.000	0.000	0.000	0.000
23	A	311	ASP	-1	-0.888	-0.949	44.139	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	312	THR	0	-0.056	-0.017	45.658	0.000	0.000	0.000	0.000	0.000	0.000
25	A	313	ALA	0	-0.019	-0.028	43.143	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	314	ALA	0	0.036	0.025	39.898	0.001	0.001	0.000	0.000	0.000	0.000
27	A	315	VAL	0	-0.012	-0.011	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	316	ALA	0	-0.008	-0.004	33.232	0.000	0.000	0.000	0.000	0.000	0.000
29	A	317	TYR	0	0.020	-0.013	30.272	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	318	ASP	-1	-0.825	-0.929	26.110	-0.186	-0.186	0.000	0.000	0.000	0.000
31	A	319	PRO	0	-0.027	-0.025	25.773	0.000	0.000	0.000	0.000	0.000	0.000
32	A	320	MET	0	-0.077	-0.039	21.450	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	321	GLU	-1	-0.915	-0.938	23.897	-0.223	-0.223	0.000	0.000	0.000	0.000
34	A	322	ASN	0	-0.074	-0.030	26.623	0.015	0.015	0.000	0.000	0.000	0.000
35	A	323	GLU	-1	-0.849	-0.888	29.578	-0.142	-0.142	0.000	0.000	0.000	0.000
36	A	324	CYS	0	-0.067	-0.040	31.828	0.001	0.001	0.000	0.000	0.000	0.000
37	A	325	TYR	0	-0.076	-0.065	31.394	0.004	0.004	0.000	0.000	0.000	0.000
38	A	326	LEU	0	-0.005	-0.003	36.493	0.003	0.003	0.000	0.000	0.000	0.000
39	A	327	THR	0	-0.035	-0.028	36.194	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	328	ALA	0	0.062	0.027	39.225	0.001	0.001	0.000	0.000	0.000	0.000
41	A	329	LEU	0	0.002	0.005	42.861	0.000	0.000	0.000	0.000	0.000	0.000
42	A	330	ALA	0	0.001	-0.012	44.805	0.000	0.000	0.000	0.000	0.000	0.000
43	A	331	GLU	-1	-0.893	-0.931	46.932	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	332	GLN	0	-0.026	-0.021	49.359	0.001	0.001	0.000	0.000	0.000	0.000
45	A	333	ILE	0	-0.039	0.000	45.378	0.002	0.002	0.000	0.000	0.000	0.000
46	A	334	PRO	0	-0.055	-0.026	48.758	0.001	0.001	0.000	0.000	0.000	0.000
47	A	335	ARG	1	0.999	0.987	48.251	0.038	0.038	0.000	0.000	0.000	0.000
48	A	336	ASN	0	-0.034	0.001	47.421	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	337	HIS	0	-0.019	0.012	43.455	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	338	SER	0	-0.004	0.003	42.834	0.000	0.000	0.000	0.000	0.000	0.000
51	A	339	SER	0	0.042	0.010	39.342	0.000	0.000	0.000	0.000	0.000	0.000
52	A	340	ILE	0	-0.027	-0.011	37.601	0.001	0.001	0.000	0.000	0.000	0.000
53	A	341	VAL	0	-0.014	-0.009	34.476	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	342	THR	0	-0.067	0.003	35.525	0.001	0.001	0.000	0.000	0.000	0.000
55	A	343	GLN	0	-0.027	-0.017	31.378	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	344	GLN	0	0.083	0.031	32.975	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	345	ASN	0	0.029	-0.003	32.235	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	346	GLN	0	-0.006	-0.003	35.539	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	347	VAL	0	0.053	0.033	37.386	0.001	0.001	0.000	0.000	0.000	0.000
60	A	348	TYR	0	0.012	-0.003	39.746	0.002	0.002	0.000	0.000	0.000	0.000
61	A	349	VAL	0	0.008	0.008	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	350	VAL	0	-0.007	0.004	44.664	0.002	0.002	0.000	0.000	0.000	0.000
63	A	351	GLY	0	0.042	0.014	46.904	0.000	0.000	0.000	0.000	0.000	0.000
64	A	352	GLY	0	0.001	0.008	49.516	0.000	0.000	0.000	0.000	0.000	0.000
65	A	353	LEU	0	-0.018	0.019	52.734	0.001	0.001	0.000	0.000	0.000	0.000
66	A	354	TYR	0	-0.036	-0.026	56.274	0.000	0.000	0.000	0.000	0.000	0.000
67	A	355	VAL	0	0.047	0.053	55.896	0.000	0.000	0.000	0.000	0.000	0.000
68	A	363	PRO	0	0.026	-0.004	62.805	0.000	0.000	0.000	0.000	0.000	0.000
69	A	364	LEU	0	-0.066	-0.027	59.470	0.000	0.000	0.000	0.000	0.000	0.000
70	A	365	GLN	0	-0.011	-0.001	56.739	0.000	0.000	0.000	0.000	0.000	0.000
71	A	366	SER	0	0.070	-0.023	52.063	0.001	0.001	0.000	0.000	0.000	0.000
72	A	367	TYR	0	-0.024	0.000	51.551	0.000	0.000	0.000	0.000	0.000	0.000
73	A	368	PHE	0	-0.020	-0.021	45.820	0.000	0.000	0.000	0.000	0.000	0.000
74	A	369	PHE	0	0.016	0.007	47.028	0.001	0.001	0.000	0.000	0.000	0.000
75	A	370	GLN	0	0.021	0.008	43.361	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	371	LEU	0	-0.002	0.022	39.835	0.001	0.001	0.000	0.000	0.000	0.000
77	A	372	ASP	-1	-0.814	-0.874	42.759	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	373	ASN	0	-0.031	-0.046	38.019	0.000	0.000	0.000	0.000	0.000	0.000
79	A	374	VAL	0	-0.054	-0.022	40.793	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	375	SER	0	-0.016	-0.047	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	376	SER	0	-0.040	-0.010	41.658	0.000	0.000	0.000	0.000	0.000	0.000
82	A	377	GLU	-1	-0.926	-0.946	43.778	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	378	TRP	0	-0.049	-0.029	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	379	VAL	0	0.013	-0.002	47.455	0.003	0.003	0.000	0.000	0.000	0.000
85	A	380	GLY	0	0.001	0.004	49.215	0.000	0.000	0.000	0.000	0.000	0.000
86	A	381	LEU	0	-0.036	-0.015	47.309	0.000	0.000	0.000	0.000	0.000	0.000
87	A	382	PRO	0	-0.013	-0.012	51.720	0.002	0.002	0.000	0.000	0.000	0.000
88	A	383	PRO	0	0.046	0.043	52.495	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	384	LEU	0	0.013	0.019	50.492	0.001	0.001	0.000	0.000	0.000	0.000
90	A	385	PRO	0	-0.036	-0.037	53.282	0.001	0.001	0.000	0.000	0.000	0.000
91	A	386	SER	0	-0.001	0.024	54.276	0.001	0.001	0.000	0.000	0.000	0.000
92	A	387	ALA	0	0.061	0.041	54.665	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	388	ARG	1	0.795	0.884	50.504	0.027	0.027	0.000	0.000	0.000	0.000
94	A	389	CYS	0	-0.024	-0.009	50.267	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	390	LEU	0	-0.001	-0.025	47.132	0.002	0.002	0.000	0.000	0.000	0.000
96	A	391	PHE	0	0.028	0.016	45.657	0.002	0.002	0.000	0.000	0.000	0.000
97	A	392	GLY	0	0.018	0.014	42.913	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	393	LEU	0	-0.004	-0.016	41.439	0.001	0.001	0.000	0.000	0.000	0.000
99	A	394	GLY	0	0.008	0.000	39.263	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	395	GLU	-1	-0.927	-0.995	37.118	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	396	VAL	0	-0.053	-0.022	37.914	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	397	ASP	-1	-0.937	-0.968	38.064	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	398	ASP	-1	-0.887	-0.933	39.245	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	399	LYS	1	0.886	0.954	41.009	0.039	0.039	0.000	0.000	0.000	0.000
105	A	400	ILE	0	0.025	0.019	42.182	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	401	TYR	0	-0.022	-0.011	42.703	0.005	0.005	0.000	0.000	0.000	0.000
107	A	402	VAL	0	0.021	0.012	44.119	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	403	VAL	0	-0.030	-0.026	43.828	0.002	0.002	0.000	0.000	0.000	0.000
109	A	404	ALA	0	0.032	0.017	46.775	0.000	0.000	0.000	0.000	0.000	0.000
110	A	405	GLY	0	0.089	0.052	49.466	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	406	LYS	1	0.901	0.959	50.811	0.021	0.021	0.000	0.000	0.000	0.000
112	A	407	ASP	-1	-0.816	-0.919	53.368	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	408	LEU	0	-0.011	-0.024	53.786	0.001	0.001	0.000	0.000	0.000	0.000
114	A	409	GLN	0	-0.018	0.012	57.337	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	410	THR	0	-0.091	-0.037	59.552	0.001	0.001	0.000	0.000	0.000	0.000
116	A	411	GLU	-1	-0.946	-0.966	58.154	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	412	ALA	0	-0.032	-0.021	57.713	0.000	0.000	0.000	0.000	0.000	0.000
118	A	413	SER	0	-0.017	-0.016	53.299	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	414	LEU	0	-0.034	-0.021	52.717	0.001	0.001	0.000	0.000	0.000	0.000
120	A	415	ASP	-1	-0.849	-0.938	51.190	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	416	SER	0	-0.059	-0.053	51.202	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	417	VAL	0	0.016	0.003	46.843	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	418	LEU	0	0.018	0.023	49.409	0.000	0.000	0.000	0.000	0.000	0.000
124	A	419	CYS	0	-0.020	-0.012	46.840	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	420	TYR	0	0.019	-0.001	46.697	0.002	0.002	0.000	0.000	0.000	0.000
126	A	421	ASP	-1	-0.852	-0.957	46.685	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	422	PRO	0	0.009	-0.006	44.206	0.001	0.001	0.000	0.000	0.000	0.000
128	A	423	VAL	0	-0.035	-0.006	46.361	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	424	ALA	0	-0.019	-0.013	48.753	0.001	0.001	0.000	0.000	0.000	0.000
130	A	425	ALA	0	-0.028	0.008	50.604	0.001	0.001	0.000	0.000	0.000	0.000
131	A	426	LYS	1	0.919	0.945	51.535	0.032	0.032	0.000	0.000	0.000	0.000
132	A	427	TRP	0	0.005	0.000	47.693	0.000	0.000	0.000	0.000	0.000	0.000
133	A	428	SER	0	-0.073	-0.035	51.867	0.002	0.002	0.000	0.000	0.000	0.000
134	A	429	GLU	-1	-0.791	-0.847	51.897	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	430	VAL	0	-0.024	-0.005	47.591	0.001	0.001	0.000	0.000	0.000	0.000
136	A	431	LYS	1	0.918	0.962	49.117	0.013	0.013	0.000	0.000	0.000	0.000
137	A	432	ASN	0	-0.031	-0.018	49.530	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	433	LEU	0	0.007	-0.010	45.134	0.001	0.001	0.000	0.000	0.000	0.000
139	A	434	PRO	0	-0.058	-0.026	47.364	0.001	0.001	0.000	0.000	0.000	0.000
140	A	435	ILE	0	-0.021	0.005	46.786	0.002	0.002	0.000	0.000	0.000	0.000
141	A	436	LYS	1	0.935	0.973	50.715	0.011	0.011	0.000	0.000	0.000	0.000
142	A	437	VAL	0	-0.016	-0.011	46.760	0.001	0.001	0.000	0.000	0.000	0.000
143	A	438	TYR	0	0.082	0.036	48.371	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	439	GLY	0	0.001	-0.002	45.868	0.002	0.002	0.000	0.000	0.000	0.000
145	A	440	HIS	0	0.005	0.012	43.144	0.001	0.001	0.000	0.000	0.000	0.000
146	A	441	ASN	0	-0.006	-0.002	38.395	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	442	VAL	0	-0.045	-0.026	39.232	0.003	0.003	0.000	0.000	0.000	0.000
148	A	443	ILE	0	0.017	0.029	33.068	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	444	SER	0	0.028	-0.002	35.045	0.006	0.006	0.000	0.000	0.000	0.000
150	A	445	HIS	0	0.012	0.002	27.268	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	446	ASN	0	-0.020	-0.011	28.208	0.000	0.000	0.000	0.000	0.000	0.000
152	A	447	GLY	0	0.031	0.013	32.360	0.005	0.005	0.000	0.000	0.000	0.000
153	A	448	MET	0	-0.063	-0.011	35.385	0.005	0.005	0.000	0.000	0.000	0.000
154	A	449	ILE	0	0.015	0.012	36.510	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	450	TYR	0	0.011	0.006	34.019	0.004	0.004	0.000	0.000	0.000	0.000
156	A	451	CYS	0	-0.037	-0.007	38.355	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	452	LEU	0	0.001	-0.010	35.809	0.003	0.003	0.000	0.000	0.000	0.000
158	A	453	GLY	0	0.070	0.047	40.222	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	454	GLY	0	0.005	-0.024	42.357	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	455	LYS	1	0.857	0.919	45.370	0.020	0.020	0.000	0.000	0.000	0.000
161	A	456	THR	0	-0.020	-0.016	48.873	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	457	ASP	-1	-0.911	-0.974	51.158	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	458	ASP	-1	-0.878	-0.920	53.198	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	459	LYS	1	0.911	0.933	53.505	0.008	0.008	0.000	0.000	0.000	0.000
165	A	460	LYS	1	0.944	0.995	50.306	0.001	0.001	0.000	0.000	0.000	0.000
166	A	461	CYS	0	-0.003	0.013	45.377	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	462	THR	0	0.022	0.020	44.941	0.002	0.002	0.000	0.000	0.000	0.000
168	A	463	ASN	0	0.034	-0.009	41.443	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	464	ARG	1	0.855	0.913	41.275	0.005	0.005	0.000	0.000	0.000	0.000
170	A	465	VAL	0	0.030	0.019	37.171	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	466	PHE	0	-0.004	0.002	40.665	0.003	0.003	0.000	0.000	0.000	0.000
172	A	467	ILE	0	-0.029	-0.019	36.861	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	468	TYR	0	0.041	0.013	40.314	0.003	0.003	0.000	0.000	0.000	0.000
174	A	469	ASN	0	0.040	0.020	40.592	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	470	PRO	0	0.097	0.032	40.641	0.002	0.002	0.000	0.000	0.000	0.000
176	A	471	LYS	1	0.938	0.968	38.750	0.038	0.038	0.000	0.000	0.000	0.000
177	A	472	LYS	1	0.778	0.887	42.116	0.015	0.015	0.000	0.000	0.000	0.000
178	A	473	GLY	0	-0.007	0.020	45.541	0.001	0.001	0.000	0.000	0.000	0.000
179	A	474	ASP	-1	-0.872	-0.946	45.130	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	475	TRP	0	0.016	-0.011	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	476	LYS	1	0.889	0.945	42.301	0.009	0.009	0.000	0.000	0.000	0.000
182	A	477	ASP	-1	-0.756	-0.852	42.460	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	478	LEU	0	-0.064	-0.038	36.335	0.002	0.002	0.000	0.000	0.000	0.000
184	A	479	ALA	0	0.011	-0.003	36.631	0.001	0.001	0.000	0.000	0.000	0.000
185	A	480	PRO	0	0.001	0.018	38.015	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	481	MET	0	-0.041	0.011	36.909	0.002	0.002	0.000	0.000	0.000	0.000
187	A	482	LYS	1	0.872	0.922	33.047	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	483	THR	0	-0.030	-0.009	38.221	0.001	0.001	0.000	0.000	0.000	0.000
189	A	484	PRO	0	0.009	-0.004	39.996	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	485	ARG	1	0.803	0.902	35.943	0.014	0.014	0.000	0.000	0.000	0.000
191	A	486	SER	0	-0.030	0.012	42.508	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	487	MET	0	-0.014	-0.018	42.588	0.001	0.001	0.000	0.000	0.000	0.000
193	A	488	PHE	0	0.038	0.032	36.837	0.000	0.000	0.000	0.000	0.000	0.000
194	A	489	GLY	0	0.060	0.057	35.253	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	490	VAL	0	-0.032	-0.034	33.403	0.004	0.004	0.000	0.000	0.000	0.000
196	A	491	ALA	0	0.033	0.023	29.135	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	492	ILE	0	-0.029	-0.005	26.584	0.007	0.007	0.000	0.000	0.000	0.000
198	A	493	HIS	0	-0.030	-0.042	21.315	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	494	LYS	1	0.927	0.957	16.796	0.129	0.129	0.000	0.000	0.000	0.000
200	A	495	GLY	0	-0.014	0.019	22.448	0.008	0.008	0.000	0.000	0.000	0.000
201	A	496	LYS	1	0.852	0.924	23.537	0.028	0.028	0.000	0.000	0.000	0.000
202	A	497	ILE	0	0.024	0.018	27.163	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	498	VAL	0	-0.002	0.004	26.806	0.007	0.007	0.000	0.000	0.000	0.000
204	A	499	ILE	0	-0.017	-0.015	30.051	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	500	ALA	0	0.022	0.001	32.007	0.004	0.004	0.000	0.000	0.000	0.000
206	A	501	GLY	0	0.071	0.038	33.920	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	502	GLY	0	-0.011	-0.010	37.081	0.001	0.001	0.000	0.000	0.000	0.000
208	A	503	VAL	0	-0.063	-0.021	40.577	0.001	0.001	0.000	0.000	0.000	0.000
209	A	504	THR	0	0.017	-0.031	41.678	0.001	0.001	0.000	0.000	0.000	0.000
210	A	505	GLU	-1	-1.010	-1.014	44.840	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	506	ASP	-1	-0.934	-0.966	44.580	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	507	GLY	0	-0.006	0.017	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	508	LEU	0	-0.021	-0.020	42.471	0.000	0.000	0.000	0.000	0.000	0.000
214	A	509	SER	0	0.108	0.066	38.894	0.001	0.001	0.000	0.000	0.000	0.000
215	A	510	ALA	0	0.067	0.039	35.328	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	511	SER	0	0.007	0.011	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	512	VAL	0	0.043	0.025	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	513	GLU	-1	-0.788	-0.880	31.250	0.005	0.005	0.000	0.000	0.000	0.000
219	A	514	ALA	0	0.017	-0.011	27.902	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	515	PHE	0	0.006	0.014	29.808	0.007	0.007	0.000	0.000	0.000	0.000
221	A	516	ASP	-1	-0.866	-0.967	25.284	0.001	0.001	0.000	0.000	0.000	0.000
222	A	517	LEU	0	0.038	0.012	27.775	0.005	0.005	0.000	0.000	0.000	0.000
223	A	518	LYS	1	0.867	0.961	22.505	0.001	0.001	0.000	0.000	0.000	0.000
224	A	519	THR	0	-0.006	0.015	27.278	0.003	0.003	0.000	0.000	0.000	0.000
225	A	520	ASN	0	-0.045	-0.015	29.805	0.008	0.008	0.000	0.000	0.000	0.000
226	A	521	LYS	1	0.959	0.963	30.482	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	522	TRP	0	0.020	0.004	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	523	GLU	-1	-0.981	-1.004	25.334	0.027	0.027	0.000	0.000	0.000	0.000
229	A	524	VAL	0	-0.005	-0.009	29.539	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	525	MET	0	-0.054	-0.016	24.762	0.004	0.004	0.000	0.000	0.000	0.000
231	A	526	THR	0	-0.023	-0.047	25.215	0.005	0.005	0.000	0.000	0.000	0.000
232	A	527	GLU	-1	-0.946	-0.956	27.933	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	528	PHE	0	-0.025	-0.025	30.639	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	529	PRO	0	-0.003	-0.010	30.612	0.004	0.004	0.000	0.000	0.000	0.000
235	A	530	GLN	0	0.045	0.040	33.268	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	531	GLU	-1	-0.925	-0.959	36.665	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	532	ARG	1	0.755	0.821	35.978	0.042	0.042	0.000	0.000	0.000	0.000
238	A	533	SER	0	-0.049	-0.014	39.452	0.000	0.000	0.000	0.000	0.000	0.000
239	A	534	SER	0	-0.013	-0.046	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	535	ILE	0	0.043	0.041	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	536	SER	0	-0.009	0.009	35.550	0.002	0.002	0.000	0.000	0.000	0.000
242	A	537	LEU	0	-0.030	-0.024	30.053	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	538	VAL	0	0.007	0.007	28.625	0.000	0.000	0.000	0.000	0.000	0.000
244	A	539	SER	0	-0.029	-0.003	25.081	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	540	LEU	0	0.020	-0.005	24.800	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	541	ALA	0	0.015	0.017	20.697	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	542	GLY	0	-0.042	-0.021	18.801	0.009	0.009	0.000	0.000	0.000	0.000
248	A	543	SER	0	-0.038	-0.026	19.838	0.013	0.013	0.000	0.000	0.000	0.000
249	A	544	LEU	0	0.019	0.021	21.870	0.004	0.004	0.000	0.000	0.000	0.000
250	A	545	TYR	0	0.036	0.006	23.205	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	546	ALA	0	-0.014	-0.008	27.716	0.007	0.007	0.000	0.000	0.000	0.000
252	A	547	ILE	0	-0.009	-0.015	31.027	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	548	GLY	0	0.059	0.038	34.032	0.004	0.004	0.000	0.000	0.000	0.000
254	A	549	GLY	0	0.019	0.019	36.899	0.002	0.002	0.000	0.000	0.000	0.000
255	A	550	PHE	0	-0.110	-0.067	39.505	0.000	0.000	0.000	0.000	0.000	0.000
256	A	551	ALA	0	-0.007	0.129	42.259	0.002	0.002	0.000	0.000	0.000	0.000
257	A	552	MET	0	0.024	-0.051	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	553	ILE	0	-0.054	-0.104	42.458	0.001	0.001	0.000	0.000	0.000	0.000
259	A	554	GLN	0	0.214	1.154	46.704	0.002	0.002	0.000	0.000	0.000	0.000
260	A	555	LEU	0	-0.143	-0.837	43.091	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	556	GLU	-1	-1.063	-1.168	46.173	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	557	SER	0	-0.037	-0.051	48.871	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	558	LYS	1	0.978	1.000	50.062	0.028	0.028	0.000	0.000	0.000	0.000
264	A	559	GLU	-1	-1.028	-1.047	53.752	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	560	PHE	0	0.173	0.064	47.272	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	561	ALA	0	-0.070	-0.021	49.775	0.001	0.001	0.000	0.000	0.000	0.000
267	A	562	PRO	0	0.179	-0.061	46.647	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	563	THR	0	-0.155	-0.025	45.763	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	564	GLU	-1	-0.795	-0.888	42.285	-0.045	-0.045	0.000	0.000	0.000	0.000
270	A	565	VAL	0	-0.008	0.015	38.396	0.000	0.000	0.000	0.000	0.000	0.000
271	A	566	ASN	0	-0.003	0.006	38.829	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	567	ASP	-1	-0.705	-0.802	34.528	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	568	ILE	0	-0.004	-0.010	29.276	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	569	TRP	0	-0.052	-0.028	28.960	0.000	0.000	0.000	0.000	0.000	0.000
275	A	570	LYS	1	0.920	0.956	19.666	0.152	0.152	0.000	0.000	0.000	0.000
276	A	571	TYR	0	-0.028	-0.001	21.605	0.011	0.011	0.000	0.000	0.000	0.000
277	A	572	GLU	-1	-0.928	-0.971	19.465	-0.148	-0.148	0.000	0.000	0.000	0.000
278	A	573	ASP	-1	-0.846	-0.938	17.419	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	574	ASP	-1	-0.934	-0.960	13.101	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	575	LYS	1	0.894	0.939	16.579	0.067	0.067	0.000	0.000	0.000	0.000
281	A	576	LYS	1	0.916	0.976	19.356	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	577	GLU	-1	-0.863	-0.910	21.974	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	578	TRP	0	-0.026	-0.020	23.920	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	579	ALA	0	0.043	0.024	24.064	0.005	0.005	0.000	0.000	0.000	0.000
285	A	580	GLY	0	0.013	-0.001	26.135	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	581	MET	0	-0.059	-0.037	24.659	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	582	LEU	0	0.019	0.007	28.642	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	583	LYS	1	0.930	0.969	32.103	0.056	0.056	0.000	0.000	0.000	0.000
289	A	584	GLU	-1	-0.947	-0.985	35.325	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	585	ILE	0	0.003	0.018	34.862	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	586	ARG	1	1.000	0.979	37.738	0.064	0.064	0.000	0.000	0.000	0.000
292	A	587	TYR	0	-0.014	-0.024	37.982	0.004	0.004	0.000	0.000	0.000	0.000
293	A	588	ALA	0	0.016	0.012	37.226	0.000	0.000	0.000	0.000	0.000	0.000
294	A	589	SER	0	-0.054	0.000	39.181	0.003	0.003	0.000	0.000	0.000	0.000
295	A	590	GLY	0	0.003	-0.007	42.796	0.000	0.000	0.000	0.000	0.000	0.000
296	A	591	ALA	0	-0.075	-0.027	39.621	0.001	0.001	0.000	0.000	0.000	0.000
297	A	592	SER	0	-0.023	-0.035	39.763	0.000	0.000	0.000	0.000	0.000	0.000
298	A	593	CYS	0	-0.032	-0.026	34.471	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	594	LEU	0	0.014	0.009	33.842	0.002	0.002	0.000	0.000	0.000	0.000
300	A	595	ALA	0	-0.010	0.025	28.599	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	596	THR	0	-0.013	-0.011	30.427	0.003	0.003	0.000	0.000	0.000	0.000
302	A	597	ARG	1	0.906	0.970	27.076	0.120	0.120	0.000	0.000	0.000	0.000
303	A	598	LEU	0	0.038	0.025	29.977	0.007	0.007	0.000	0.000	0.000	0.000
304	A	599	ASN	0	0.004	-0.008	30.875	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	600	LEU	0	0.056	0.011	28.425	0.007	0.007	0.000	0.000	0.000	0.000
306	A	601	PHE	0	-0.022	-0.012	32.924	0.006	0.006	0.000	0.000	0.000	0.000
307	A	602	LYS	1	0.842	0.922	35.954	0.095	0.095	0.000	0.000	0.000	0.000
308	A	603	LEU	0	-0.019	0.013	33.164	0.005	0.005	0.000	0.000	0.000	0.000
309	A	604	SER	0	-0.009	-0.002	37.553	0.002	0.002	0.000	0.000	0.000	0.000
310	A	605	LYS	1	0.947	0.963	37.604	0.104	0.104	0.000	0.000	0.000	0.000
311	A	606	LEU	0	0.002	0.022	37.923	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:289:PRO)