FMO DATABASE

FMODB ID: YZVK2

Calculation Name: 2WAU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WAU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I639

Base Structure: X-ray

Registration Date: 2023-06-22

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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4034486.381037
FMO2-HF: Nuclear repulsion	3916081.216691
FMO2-HF: Total energy	-118405.164346
FMO2-MP2: Total energy	-118739.117671

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:2350:ASP)

Summations of interaction energy for fragment #1(A:2350:ASP)

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.
-54.702	-51.264	0.238	-1.577	-2.1	0.01

Interaction energy analysis for fragmet #1(A:2350:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.990

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	2352	TRP	0	0.031	0.013	3.835	-4.293	-2.365	-0.025	-0.916	-0.988	0.003
4	A	2353	THR	0	-0.027	-0.009	6.174	-3.097	-3.097	0.000	0.000	0.000	0.000
5	A	2354	ASP	-1	-0.825	-0.920	8.715	21.216	21.216	0.000	0.000	0.000	0.000
6	A	2355	LEU	0	-0.013	0.011	9.510	-1.204	-1.204	0.000	0.000	0.000	0.000
7	A	2356	VAL	0	-0.024	-0.035	12.916	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	2357	LYS	1	0.909	0.960	15.571	-14.185	-14.185	0.000	0.000	0.000	0.000
9	A	2358	ASN	0	0.034	0.005	19.285	0.169	0.169	0.000	0.000	0.000	0.000
10	A	2359	SER	0	0.021	0.025	17.640	-0.527	-0.527	0.000	0.000	0.000	0.000
11	A	2360	SER	0	-0.016	-0.011	19.671	0.117	0.117	0.000	0.000	0.000	0.000
12	A	2361	ASP	-1	-0.912	-0.958	22.690	11.693	11.693	0.000	0.000	0.000	0.000
13	A	2362	ILE	0	-0.027	-0.020	23.949	0.298	0.298	0.000	0.000	0.000	0.000
14	A	2363	ASN	0	-0.011	-0.007	19.251	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	2364	LYS	1	0.984	0.998	19.085	-13.121	-13.121	0.000	0.000	0.000	0.000
16	A	2365	GLY	0	0.004	0.003	17.184	-0.297	-0.297	0.000	0.000	0.000	0.000
17	A	2366	VAL	0	-0.031	-0.006	15.236	0.988	0.988	0.000	0.000	0.000	0.000
18	A	2367	LEU	0	-0.037	-0.008	10.621	0.335	0.335	0.000	0.000	0.000	0.000
19	A	2368	LEU	0	-0.053	-0.027	8.891	-0.615	-0.615	0.000	0.000	0.000	0.000
20	A	2369	PRO	0	0.018	0.009	7.765	3.262	3.262	0.000	0.000	0.000	0.000
21	A	2370	PRO	0	0.037	0.021	3.122	-4.882	-3.525	0.265	-0.645	-0.977	0.007
22	A	2371	ARG	1	0.694	0.806	5.255	-26.594	-26.514	-0.001	-0.003	-0.076	0.000
23	A	2372	ARG	1	0.878	0.944	7.792	-22.141	-22.141	0.000	0.000	0.000	0.000
24	A	2373	LYS	1	0.943	0.971	5.644	-31.607	-31.607	0.000	0.000	0.000	0.000
25	A	2374	ASN	0	-0.060	-0.038	4.096	-3.686	-3.613	-0.001	-0.013	-0.059	0.000
26	A	2375	LEU	0	-0.042	0.014	8.458	-1.588	-1.588	0.000	0.000	0.000	0.000
27	A	2376	PHE	0	-0.022	-0.017	11.985	-0.807	-0.807	0.000	0.000	0.000	0.000
28	A	2377	LEU	0	0.028	0.002	14.235	-0.771	-0.771	0.000	0.000	0.000	0.000
29	A	2378	LYS	1	0.846	0.928	17.574	-13.388	-13.388	0.000	0.000	0.000	0.000
30	A	2379	ILE	0	0.012	0.017	19.257	-0.466	-0.466	0.000	0.000	0.000	0.000
31	A	2380	ASP	-1	-0.801	-0.899	23.018	11.747	11.747	0.000	0.000	0.000	0.000
32	A	2381	GLU	-1	-0.792	-0.901	24.733	10.101	10.101	0.000	0.000	0.000	0.000
33	A	2382	SER	0	-0.003	0.009	27.787	-0.468	-0.468	0.000	0.000	0.000	0.000
34	A	2383	ASP	-1	-0.863	-0.922	26.298	10.327	10.327	0.000	0.000	0.000	0.000
35	A	2384	ILE	0	0.003	-0.002	28.750	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	2385	CYS	0	-0.016	-0.013	30.560	-0.195	-0.195	0.000	0.000	0.000	0.000
37	A	2386	LYS	1	0.857	0.905	28.814	-10.071	-10.071	0.000	0.000	0.000	0.000
38	A	2387	TYR	0	0.042	0.023	25.439	-0.180	-0.180	0.000	0.000	0.000	0.000
39	A	2388	LYS	1	0.892	0.966	31.531	-8.568	-8.568	0.000	0.000	0.000	0.000
40	A	2389	ARG	1	0.887	0.936	34.186	-7.680	-7.680	0.000	0.000	0.000	0.000
41	A	2390	ASP	-1	-0.803	-0.897	34.676	8.249	8.249	0.000	0.000	0.000	0.000
42	A	2391	PRO	0	0.006	-0.013	33.565	0.265	0.265	0.000	0.000	0.000	0.000
43	A	2392	LYS	1	0.830	0.892	32.468	-8.713	-8.713	0.000	0.000	0.000	0.000
44	A	2393	LEU	0	0.018	0.032	30.475	0.239	0.239	0.000	0.000	0.000	0.000
45	A	2394	PHE	0	0.029	-0.001	25.829	0.353	0.353	0.000	0.000	0.000	0.000
46	A	2395	LYS	1	0.871	0.928	27.275	-8.927	-8.927	0.000	0.000	0.000	0.000
47	A	2396	ASP	-1	-0.788	-0.872	27.241	9.871	9.871	0.000	0.000	0.000	0.000
48	A	2397	PHE	0	0.008	0.028	21.398	0.338	0.338	0.000	0.000	0.000	0.000
49	A	2398	ILE	0	0.014	0.021	22.950	0.604	0.604	0.000	0.000	0.000	0.000
50	A	2399	TYR	0	-0.035	-0.043	22.575	0.414	0.414	0.000	0.000	0.000	0.000
51	A	2400	SER	0	0.014	-0.012	23.060	0.467	0.467	0.000	0.000	0.000	0.000
52	A	2401	SER	0	-0.015	-0.008	18.970	0.618	0.618	0.000	0.000	0.000	0.000
53	A	2402	ALA	0	-0.004	-0.010	18.116	0.889	0.889	0.000	0.000	0.000	0.000
54	A	2403	ILE	0	-0.026	-0.010	19.000	0.536	0.536	0.000	0.000	0.000	0.000
55	A	2404	SER	0	0.024	-0.009	17.181	0.370	0.370	0.000	0.000	0.000	0.000
56	A	2405	GLU	-1	-0.783	-0.826	12.691	23.247	23.247	0.000	0.000	0.000	0.000
57	A	2406	VAL	0	-0.032	-0.015	14.341	1.275	1.275	0.000	0.000	0.000	0.000
58	A	2407	GLU	-1	-0.932	-0.972	16.300	14.741	14.741	0.000	0.000	0.000	0.000
59	A	2408	ARG	1	0.789	0.867	8.033	-25.288	-25.288	0.000	0.000	0.000	0.000
60	A	2409	LEU	0	-0.002	-0.010	10.716	1.719	1.719	0.000	0.000	0.000	0.000
61	A	2410	LYS	1	0.862	0.930	12.615	-14.769	-14.769	0.000	0.000	0.000	0.000
62	A	2411	LYS	1	0.924	0.955	12.055	-17.390	-17.390	0.000	0.000	0.000	0.000
63	A	2412	VAL	0	-0.041	-0.001	7.529	0.810	0.810	0.000	0.000	0.000	0.000
64	A	2413	TYR	0	0.003	-0.017	8.470	1.868	1.868	0.000	0.000	0.000	0.000
65	A	2414	GLY	0	-0.012	0.005	11.727	-0.678	-0.678	0.000	0.000	0.000	0.000
66	A	2415	GLU	-1	-0.866	-0.936	15.087	14.699	14.699	0.000	0.000	0.000	0.000
67	A	2416	ALA	0	0.034	0.035	13.954	-0.566	-0.566	0.000	0.000	0.000	0.000
68	A	2417	LYS	1	0.889	0.931	15.796	-13.486	-13.486	0.000	0.000	0.000	0.000
69	A	2418	THR	0	0.075	0.026	17.306	0.115	0.115	0.000	0.000	0.000	0.000
70	A	2419	LYS	1	0.951	0.978	9.542	-28.660	-28.660	0.000	0.000	0.000	0.000
71	A	2420	VAL	0	-0.033	0.005	13.009	1.178	1.178	0.000	0.000	0.000	0.000
72	A	2421	VAL	0	0.041	0.007	14.850	0.020	0.020	0.000	0.000	0.000	0.000
73	A	2422	HIS	0	-0.048	-0.034	13.889	-0.948	-0.948	0.000	0.000	0.000	0.000
74	A	2423	ALA	0	0.003	0.008	11.755	0.171	0.171	0.000	0.000	0.000	0.000
75	A	2424	MET	0	-0.019	-0.003	13.482	-0.514	-0.514	0.000	0.000	0.000	0.000
76	A	2425	LYS	1	0.924	0.970	16.466	-14.421	-14.421	0.000	0.000	0.000	0.000
77	A	2426	TYR	0	-0.023	-0.026	13.316	-0.852	-0.852	0.000	0.000	0.000	0.000
78	A	2427	SER	0	-0.034	-0.062	13.131	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	2428	PHE	0	-0.014	-0.010	15.413	-0.674	-0.674	0.000	0.000	0.000	0.000
80	A	2429	ALA	0	0.022	0.011	18.200	-0.606	-0.606	0.000	0.000	0.000	0.000
81	A	2430	ASP	-1	-0.755	-0.858	14.142	19.004	19.004	0.000	0.000	0.000	0.000
82	A	2431	ILE	0	0.012	0.011	17.573	-0.536	-0.536	0.000	0.000	0.000	0.000
83	A	2432	GLY	0	0.067	0.027	19.722	-0.623	-0.623	0.000	0.000	0.000	0.000
84	A	2433	SER	0	-0.027	-0.011	19.360	-0.551	-0.551	0.000	0.000	0.000	0.000
85	A	2434	ILE	0	-0.037	-0.023	16.426	-0.430	-0.430	0.000	0.000	0.000	0.000
86	A	2435	ILE	0	-0.050	-0.026	20.805	-0.575	-0.575	0.000	0.000	0.000	0.000
87	A	2436	LYS	1	0.816	0.901	24.329	-12.717	-12.717	0.000	0.000	0.000	0.000
88	A	2437	GLY	0	-0.050	-0.025	24.086	-0.443	-0.443	0.000	0.000	0.000	0.000
89	A	2438	ASP	-1	-0.864	-0.919	22.604	12.079	12.079	0.000	0.000	0.000	0.000
90	A	2439	ASP	-1	-0.824	-0.899	16.795	17.691	17.691	0.000	0.000	0.000	0.000
91	A	2440	MET	0	0.023	0.018	16.830	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	2441	MET	0	-0.015	0.023	11.234	0.307	0.307	0.000	0.000	0.000	0.000
93	A	2442	GLU	-1	-0.899	-0.949	15.279	15.378	15.378	0.000	0.000	0.000	0.000
94	A	2443	ASN	0	-0.045	-0.030	16.077	-1.418	-1.418	0.000	0.000	0.000	0.000
95	A	2444	ASN	0	-0.019	-0.031	17.056	-0.549	-0.549	0.000	0.000	0.000	0.000
96	A	2445	SER	0	-0.019	-0.014	18.007	-0.392	-0.392	0.000	0.000	0.000	0.000
97	A	2446	SER	0	0.061	0.038	21.502	-0.642	-0.642	0.000	0.000	0.000	0.000
98	A	2447	ASP	-1	-0.875	-0.951	23.100	11.378	11.378	0.000	0.000	0.000	0.000
99	A	2448	LYS	1	0.833	0.894	23.410	-12.001	-12.001	0.000	0.000	0.000	0.000
100	A	2449	ILE	0	0.057	0.032	22.541	-0.458	-0.458	0.000	0.000	0.000	0.000
101	A	2450	GLY	0	0.028	0.023	26.806	-0.339	-0.339	0.000	0.000	0.000	0.000
102	A	2451	LYS	1	0.864	0.933	29.280	-10.213	-10.213	0.000	0.000	0.000	0.000
103	A	2452	ILE	0	-0.003	0.004	27.553	-0.391	-0.391	0.000	0.000	0.000	0.000
104	A	2453	LEU	0	-0.032	-0.008	28.397	-0.317	-0.317	0.000	0.000	0.000	0.000
105	A	2454	GLY	0	-0.080	-0.047	32.230	-0.194	-0.194	0.000	0.000	0.000	0.000
106	A	2455	ASP	-1	-0.797	-0.901	32.144	8.920	8.920	0.000	0.000	0.000	0.000
107	A	2456	GLY	0	-0.053	-0.028	31.755	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	2457	VAL	0	-0.019	-0.027	32.777	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	2458	GLY	0	0.030	0.032	30.627	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	2459	GLN	0	-0.007	0.023	31.710	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	2460	ASN	0	-0.002	-0.013	28.907	0.147	0.147	0.000	0.000	0.000	0.000
112	A	2461	GLU	-1	-0.846	-0.935	32.033	8.605	8.605	0.000	0.000	0.000	0.000
113	A	2462	LYS	1	0.904	0.963	34.100	-8.076	-8.076	0.000	0.000	0.000	0.000
114	A	2463	ARG	1	0.815	0.882	24.967	-11.224	-11.224	0.000	0.000	0.000	0.000
115	A	2464	LYS	1	0.932	0.980	29.526	-9.476	-9.476	0.000	0.000	0.000	0.000
116	A	2465	LYS	1	0.998	0.994	30.897	-7.940	-7.940	0.000	0.000	0.000	0.000
117	A	2466	TRP	0	0.022	0.005	26.615	0.022	0.022	0.000	0.000	0.000	0.000
118	A	2467	TRP	0	0.006	0.008	23.150	0.049	0.049	0.000	0.000	0.000	0.000
119	A	2468	ASP	-1	-0.899	-0.950	28.704	9.623	9.623	0.000	0.000	0.000	0.000
120	A	2469	MET	0	-0.046	-0.014	31.133	-0.225	-0.225	0.000	0.000	0.000	0.000
121	A	2470	ASN	0	-0.032	-0.023	28.538	-0.204	-0.204	0.000	0.000	0.000	0.000
122	A	2471	LYS	1	0.869	0.958	26.596	-10.469	-10.469	0.000	0.000	0.000	0.000
123	A	2472	TYR	0	-0.015	-0.029	26.744	0.259	0.259	0.000	0.000	0.000	0.000
124	A	2473	HIS	0	0.054	0.023	28.562	0.253	0.253	0.000	0.000	0.000	0.000
125	A	2474	ILE	0	-0.014	-0.001	23.083	0.191	0.191	0.000	0.000	0.000	0.000
126	A	2475	TRP	0	0.027	0.010	20.043	0.698	0.698	0.000	0.000	0.000	0.000
127	A	2476	GLU	-1	-0.801	-0.898	24.851	10.657	10.657	0.000	0.000	0.000	0.000
128	A	2477	SER	0	-0.063	-0.027	24.525	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	2478	MET	0	-0.047	-0.020	17.945	0.065	0.065	0.000	0.000	0.000	0.000
130	A	2479	LEU	0	0.029	0.018	22.225	0.423	0.423	0.000	0.000	0.000	0.000
131	A	2480	SER	0	-0.067	-0.028	24.785	-0.202	-0.202	0.000	0.000	0.000	0.000
132	A	2481	GLY	0	0.013	0.000	21.867	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	2482	TYR	0	-0.045	-0.054	20.132	0.664	0.664	0.000	0.000	0.000	0.000
134	A	2483	LYS	1	0.929	0.966	22.162	-10.285	-10.285	0.000	0.000	0.000	0.000
135	A	2484	HIS	0	-0.030	-0.006	22.796	-0.454	-0.454	0.000	0.000	0.000	0.000
136	A	2485	ALA	0	0.002	0.019	19.716	0.139	0.139	0.000	0.000	0.000	0.000
137	A	2486	TYR	0	-0.006	-0.018	17.144	0.527	0.527	0.000	0.000	0.000	0.000
138	A	2487	GLY	0	0.010	0.030	23.681	-0.285	-0.285	0.000	0.000	0.000	0.000
139	A	2488	ASN	0	-0.012	-0.018	27.249	-0.382	-0.382	0.000	0.000	0.000	0.000
140	A	2489	ILE	0	-0.034	-0.006	26.367	0.323	0.323	0.000	0.000	0.000	0.000
141	A	2490	SER	0	0.019	-0.003	27.246	-0.400	-0.400	0.000	0.000	0.000	0.000
142	A	2491	GLU	-1	-0.922	-0.963	29.883	8.889	8.889	0.000	0.000	0.000	0.000
143	A	2492	ASN	0	-0.007	-0.007	29.222	-0.224	-0.224	0.000	0.000	0.000	0.000
144	A	2493	ASP	-1	-0.845	-0.906	24.547	13.205	13.205	0.000	0.000	0.000	0.000
145	A	2494	ARG	1	0.953	0.976	26.090	-10.101	-10.101	0.000	0.000	0.000	0.000
146	A	2495	LYS	1	0.853	0.926	27.757	-10.635	-10.635	0.000	0.000	0.000	0.000
147	A	2496	MET	0	0.066	0.023	22.344	0.335	0.335	0.000	0.000	0.000	0.000
148	A	2497	LEU	0	-0.046	-0.011	22.530	0.424	0.424	0.000	0.000	0.000	0.000
149	A	2498	ASP	-1	-0.834	-0.902	24.605	10.285	10.285	0.000	0.000	0.000	0.000
150	A	2499	ILE	0	-0.024	-0.020	25.039	0.513	0.513	0.000	0.000	0.000	0.000
151	A	2500	PRO	0	-0.056	-0.006	21.946	-0.187	-0.187	0.000	0.000	0.000	0.000
152	A	2501	ASN	0	-0.008	-0.015	24.415	-0.482	-0.482	0.000	0.000	0.000	0.000
153	A	2502	ASN	0	0.009	-0.014	20.232	0.269	0.269	0.000	0.000	0.000	0.000
154	A	2503	ASP	-1	-0.813	-0.903	22.288	11.646	11.646	0.000	0.000	0.000	0.000
155	A	2504	ASP	-1	-0.879	-0.928	23.865	11.459	11.459	0.000	0.000	0.000	0.000
156	A	2505	GLU	-1	-0.837	-0.890	21.968	14.027	14.027	0.000	0.000	0.000	0.000
157	A	2506	HIS	0	0.045	0.007	22.335	0.741	0.741	0.000	0.000	0.000	0.000
158	A	2507	GLN	0	0.009	-0.027	16.879	0.050	0.050	0.000	0.000	0.000	0.000
159	A	2508	PHE	0	0.012	0.011	16.980	0.915	0.915	0.000	0.000	0.000	0.000
160	A	2509	LEU	0	0.042	0.017	17.069	0.876	0.876	0.000	0.000	0.000	0.000
161	A	2510	ARG	1	0.858	0.947	16.803	-15.047	-15.047	0.000	0.000	0.000	0.000
162	A	2511	TRP	0	0.002	-0.024	13.150	1.336	1.336	0.000	0.000	0.000	0.000
163	A	2512	PHE	0	0.004	0.005	12.709	1.879	1.879	0.000	0.000	0.000	0.000
164	A	2513	GLN	0	0.025	0.011	14.584	0.084	0.084	0.000	0.000	0.000	0.000
165	A	2514	GLU	-1	-0.796	-0.863	9.618	27.894	27.894	0.000	0.000	0.000	0.000
166	A	2515	TRP	0	-0.061	-0.050	9.638	1.578	1.578	0.000	0.000	0.000	0.000
167	A	2516	THR	0	0.010	-0.007	11.047	1.591	1.591	0.000	0.000	0.000	0.000
168	A	2517	GLU	-1	-0.674	-0.792	13.226	20.165	20.165	0.000	0.000	0.000	0.000
169	A	2518	ASN	0	-0.093	-0.058	7.863	1.377	1.377	0.000	0.000	0.000	0.000
170	A	2519	PHE	0	-0.049	-0.017	9.125	2.813	2.813	0.000	0.000	0.000	0.000
171	A	2520	CYS	0	0.003	0.003	10.672	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	2521	THR	0	-0.028	-0.016	10.611	-1.034	-1.034	0.000	0.000	0.000	0.000
173	A	2522	LYS	1	0.809	0.890	5.652	-41.251	-41.251	0.000	0.000	0.000	0.000
174	A	2523	ARG	1	0.903	0.965	9.783	-18.405	-18.405	0.000	0.000	0.000	0.000
175	A	2524	ASN	0	-0.041	-0.038	12.657	-1.687	-1.687	0.000	0.000	0.000	0.000
176	A	2525	GLU	-1	-0.810	-0.877	9.504	32.916	32.916	0.000	0.000	0.000	0.000
177	A	2526	LEU	0	-0.014	-0.021	8.695	-0.651	-0.651	0.000	0.000	0.000	0.000
178	A	2527	TYR	0	-0.091	-0.069	13.119	-0.952	-0.952	0.000	0.000	0.000	0.000
179	A	2528	GLU	-1	-0.854	-0.917	16.113	16.354	16.354	0.000	0.000	0.000	0.000
180	A	2529	ASN	0	-0.069	-0.043	13.675	0.429	0.429	0.000	0.000	0.000	0.000
181	A	2530	MET	0	-0.033	-0.015	17.170	-0.342	-0.342	0.000	0.000	0.000	0.000
182	A	2531	VAL	0	0.051	0.034	18.678	-0.813	-0.813	0.000	0.000	0.000	0.000
183	A	2532	THR	0	-0.082	-0.036	19.994	-0.518	-0.518	0.000	0.000	0.000	0.000
184	A	2533	ALA	0	0.012	0.014	19.764	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	2534	CYS	0	-0.117	-0.047	20.258	0.352	0.352	0.000	0.000	0.000	0.000
186	A	2535	ASN	0	0.065	0.047	24.713	0.199	0.199	0.000	0.000	0.000	0.000
187	A	2536	SER	0	-0.003	-0.021	27.582	-0.392	-0.392	0.000	0.000	0.000	0.000
188	A	2537	ALA	0	-0.063	-0.043	27.323	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	2538	LYS	1	0.994	1.018	29.438	-8.770	-8.770	0.000	0.000	0.000	0.000
190	A	2539	CYS	0	0.006	0.029	24.945	-1.038	-1.038	0.000	0.000	0.000	0.000
191	A	2547	ASP	-1	-0.913	-0.953	27.495	11.330	11.330	0.000	0.000	0.000	0.000
192	A	2548	LYS	1	0.896	0.935	26.977	-10.707	-10.707	0.000	0.000	0.000	0.000
193	A	2549	LYS	1	0.889	0.945	25.963	-11.301	-11.301	0.000	0.000	0.000	0.000
194	A	2550	GLU	-1	-0.810	-0.910	20.978	13.058	13.058	0.000	0.000	0.000	0.000
195	A	2552	THR	0	0.066	0.004	19.707	0.873	0.873	0.000	0.000	0.000	0.000
196	A	2553	GLU	-1	-0.908	-0.946	14.407	21.983	21.983	0.000	0.000	0.000	0.000
197	A	2554	ALA	0	0.112	0.052	15.070	1.465	1.465	0.000	0.000	0.000	0.000
198	A	2555	CYS	0	-0.033	-0.003	15.186	1.220	1.220	0.000	0.000	0.000	0.000
199	A	2556	LYS	1	0.918	0.957	15.153	-15.752	-15.752	0.000	0.000	0.000	0.000
200	A	2557	ASN	0	-0.010	0.003	11.219	2.519	2.519	0.000	0.000	0.000	0.000
201	A	2558	TYR	0	0.030	0.024	11.006	2.624	2.624	0.000	0.000	0.000	0.000
202	A	2559	SER	0	-0.005	-0.010	12.959	0.777	0.777	0.000	0.000	0.000	0.000
203	A	2560	ASN	0	-0.007	-0.010	8.747	-1.017	-1.017	0.000	0.000	0.000	0.000
204	A	2561	PHE	0	0.035	0.019	6.996	1.062	1.062	0.000	0.000	0.000	0.000
205	A	2562	ILE	0	0.033	0.013	9.595	0.750	0.750	0.000	0.000	0.000	0.000
206	A	2563	LEU	0	-0.005	-0.008	12.667	-0.888	-0.888	0.000	0.000	0.000	0.000
207	A	2564	ILE	0	-0.077	-0.035	6.724	-1.290	-1.290	0.000	0.000	0.000	0.000
208	A	2565	LYS	1	0.851	0.916	7.047	-40.154	-40.154	0.000	0.000	0.000	0.000
209	A	2566	LYS	1	0.894	0.964	10.852	-18.811	-18.811	0.000	0.000	0.000	0.000
210	A	2567	LYS	1	0.872	0.938	11.648	-25.511	-25.511	0.000	0.000	0.000	0.000
211	A	2568	GLU	-1	-0.770	-0.866	7.834	37.092	37.092	0.000	0.000	0.000	0.000
212	A	2569	TYR	0	0.046	0.022	12.747	-1.155	-1.155	0.000	0.000	0.000	0.000
213	A	2570	GLN	0	0.004	0.008	15.291	-1.361	-1.361	0.000	0.000	0.000	0.000
214	A	2571	SER	0	-0.016	0.001	15.041	-1.617	-1.617	0.000	0.000	0.000	0.000
215	A	2572	LEU	0	0.027	0.008	12.157	-0.912	-0.912	0.000	0.000	0.000	0.000
216	A	2573	ASN	0	-0.009	-0.019	16.595	-0.722	-0.722	0.000	0.000	0.000	0.000
217	A	2574	SER	0	-0.042	-0.006	19.725	-0.858	-0.858	0.000	0.000	0.000	0.000
218	A	2575	GLN	0	0.007	0.019	19.313	-1.150	-1.150	0.000	0.000	0.000	0.000
219	A	2576	TYR	0	-0.036	-0.024	20.446	-0.519	-0.519	0.000	0.000	0.000	0.000
220	A	2577	ASP	-1	-0.858	-0.942	22.134	12.513	12.513	0.000	0.000	0.000	0.000
221	A	2578	MET	0	-0.085	-0.021	24.209	-0.514	-0.514	0.000	0.000	0.000	0.000
222	A	2579	ASN	0	-0.003	-0.011	24.170	-0.868	-0.868	0.000	0.000	0.000	0.000
223	A	2580	TYR	0	-0.018	-0.029	21.850	-0.346	-0.346	0.000	0.000	0.000	0.000
224	A	2581	LYS	1	0.891	0.968	25.521	-11.488	-11.488	0.000	0.000	0.000	0.000
225	A	2582	GLU	-1	-0.973	-0.979	27.164	9.620	9.620	0.000	0.000	0.000	0.000
226	A	2583	THR	0	-0.019	-0.003	29.511	-0.432	-0.432	0.000	0.000	0.000	0.000
227	A	2584	LYS	1	0.895	0.931	29.468	-10.170	-10.170	0.000	0.000	0.000	0.000
228	A	2585	ALA	0	0.084	0.055	25.690	0.200	0.200	0.000	0.000	0.000	0.000
229	A	2586	GLU	-1	-0.877	-0.951	27.533	11.199	11.199	0.000	0.000	0.000	0.000
230	A	2587	LYS	1	0.890	0.955	30.114	-9.291	-9.291	0.000	0.000	0.000	0.000
231	A	2588	LYS	1	0.902	0.975	27.721	-11.083	-11.083	0.000	0.000	0.000	0.000
232	A	2589	GLU	-1	-0.809	-0.924	26.475	12.557	12.557	0.000	0.000	0.000	0.000
233	A	2590	SER	0	0.004	-0.004	20.987	0.399	0.399	0.000	0.000	0.000	0.000
234	A	2591	PRO	0	-0.007	-0.013	21.665	0.284	0.284	0.000	0.000	0.000	0.000
235	A	2592	GLU	-1	-0.791	-0.886	22.694	11.892	11.892	0.000	0.000	0.000	0.000
236	A	2593	TYR	0	-0.028	-0.010	22.030	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	2594	PHE	0	-0.007	-0.026	19.174	0.007	0.007	0.000	0.000	0.000	0.000
238	A	2595	LYS	1	0.818	0.910	21.798	-11.450	-11.450	0.000	0.000	0.000	0.000
239	A	2596	ASP	-1	-0.879	-0.931	23.909	11.230	11.230	0.000	0.000	0.000	0.000
240	A	2597	LYS	1	0.768	0.888	20.921	-14.544	-14.544	0.000	0.000	0.000	0.000
241	A	2598	CYS	0	-0.104	-0.070	16.512	1.602	1.602	0.000	0.000	0.000	0.000
242	A	2599	ASN	0	-0.037	-0.025	20.298	0.084	0.084	0.000	0.000	0.000	0.000
243	A	2600	GLY	0	0.078	0.042	22.171	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	2601	GLU	-1	-0.927	-0.957	16.545	16.494	16.494	0.000	0.000	0.000	0.000
245	A	2603	SER	0	0.052	0.033	18.410	0.055	0.055	0.000	0.000	0.000	0.000
246	A	2605	LEU	0	0.023	-0.002	16.057	0.208	0.208	0.000	0.000	0.000	0.000
247	A	2606	SER	0	-0.040	-0.058	19.117	-0.439	-0.439	0.000	0.000	0.000	0.000
248	A	2607	GLU	-1	-0.900	-0.943	22.015	13.848	13.848	0.000	0.000	0.000	0.000
249	A	2608	TYR	0	-0.048	-0.033	19.894	-0.124	-0.124	0.000	0.000	0.000	0.000
250	A	2609	PHE	0	-0.077	-0.056	16.631	0.312	0.312	0.000	0.000	0.000	0.000
251	A	2610	LYS	1	0.874	0.964	21.534	-12.157	-12.157	0.000	0.000	0.000	0.000
252	A	2611	ASP	-1	-0.947	-0.962	24.523	11.268	11.268	0.000	0.000	0.000	0.000
253	A	2612	GLU	-1	-0.816	-0.896	25.877	11.093	11.093	0.000	0.000	0.000	0.000
254	A	2613	THR	0	0.019	0.024	22.210	0.488	0.488	0.000	0.000	0.000	0.000
255	A	2614	ARG	1	0.826	0.881	22.065	-12.355	-12.355	0.000	0.000	0.000	0.000
256	A	2615	TRP	0	0.055	0.013	14.059	0.346	0.346	0.000	0.000	0.000	0.000
257	A	2616	LYS	1	0.868	0.920	18.504	-12.104	-12.104	0.000	0.000	0.000	0.000
258	A	2617	ASN	0	0.002	0.015	20.968	-0.086	-0.086	0.000	0.000	0.000	0.000
259	A	2618	PRO	0	0.069	0.029	16.393	-0.269	-0.269	0.000	0.000	0.000	0.000
260	A	2619	TYR	0	-0.012	-0.017	17.771	0.196	0.196	0.000	0.000	0.000	0.000
261	A	2620	GLU	-1	-0.826	-0.910	20.997	11.733	11.733	0.000	0.000	0.000	0.000
262	A	2621	THR	0	-0.102	-0.036	18.973	-0.079	-0.079	0.000	0.000	0.000	0.000
263	A	2622	LEU	0	-0.041	-0.012	19.307	0.586	0.586	0.000	0.000	0.000	0.000
264	A	2623	ASP	-1	-0.805	-0.894	22.485	13.720	13.720	0.000	0.000	0.000	0.000
265	A	2624	ASP	-1	-0.792	-0.884	24.616	11.508	11.508	0.000	0.000	0.000	0.000
266	A	2625	THR	0	-0.055	-0.052	25.814	0.308	0.308	0.000	0.000	0.000	0.000
267	A	2626	GLU	-1	-0.933	-0.954	28.505	10.204	10.204	0.000	0.000	0.000	0.000
268	A	2627	VAL	0	-0.035	-0.031	22.475	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	2628	LYS	1	0.836	0.913	23.965	-12.048	-12.048	0.000	0.000	0.000	0.000
270	A	2629	ASN	0	-0.030	-0.024	25.025	0.092	0.092	0.000	0.000	0.000	0.000
271	A	2630	ASN	0	-0.014	-0.008	24.362	-0.498	-0.498	0.000	0.000	0.000	0.000
272	A	2632	MET	0	-0.064	-0.019	22.524	0.417	0.417	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2350:ASP)