FMO DATABASE

FMODB ID: 52JLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4027849.387852
FMO2-HF: Nuclear repulsion	3909446.358997
FMO2-HF: Total energy	-118403.028856
FMO2-MP2: Total energy	-118736.88173

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.
-65.639	-62.902	0.628	-1.349	-2.016	0.006

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 : -0.946 / q_NPA : -0.986

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	0.016	0.010	3.835	-5.824	-4.078	-0.024	-0.858	-0.864	0.003
4	A	2353	THR	0	-0.025	-0.008	6.068	-2.751	-2.751	0.000	0.000	0.000	0.000
5	A	2354	ASP	-1	-0.828	-0.923	8.409	20.527	20.527	0.000	0.000	0.000	0.000
6	A	2355	LEU	0	-0.026	0.006	9.110	-1.270	-1.270	0.000	0.000	0.000	0.000
7	A	2356	VAL	0	-0.034	-0.039	12.405	-0.091	-0.091	0.000	0.000	0.000	0.000
8	A	2357	LYS	1	0.925	0.960	14.832	-13.964	-13.964	0.000	0.000	0.000	0.000
9	A	2358	ASN	0	0.027	0.000	18.526	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	2359	SER	0	0.026	0.022	16.951	-0.503	-0.503	0.000	0.000	0.000	0.000
11	A	2360	SER	0	-0.037	-0.019	19.105	0.171	0.171	0.000	0.000	0.000	0.000
12	A	2361	ASP	-1	-0.896	-0.946	22.307	11.609	11.609	0.000	0.000	0.000	0.000
13	A	2362	ILE	0	-0.035	-0.028	23.347	0.294	0.294	0.000	0.000	0.000	0.000
14	A	2363	ASN	0	0.016	0.010	18.487	-0.145	-0.145	0.000	0.000	0.000	0.000
15	A	2364	LYS	1	0.978	0.994	18.456	-12.951	-12.951	0.000	0.000	0.000	0.000
16	A	2365	GLY	0	-0.003	0.006	16.966	-0.290	-0.290	0.000	0.000	0.000	0.000
17	A	2366	VAL	0	-0.031	-0.002	14.474	0.990	0.990	0.000	0.000	0.000	0.000
18	A	2367	LEU	0	-0.038	-0.010	10.284	0.379	0.379	0.000	0.000	0.000	0.000
19	A	2368	LEU	0	-0.045	-0.027	7.468	-0.635	-0.635	0.000	0.000	0.000	0.000
20	A	2369	PRO	0	0.013	0.008	7.384	2.915	2.915	0.000	0.000	0.000	0.000
21	A	2370	PRO	0	0.019	0.012	2.251	-3.318	-2.494	0.654	-0.476	-1.002	0.003
22	A	2371	ARG	1	0.719	0.832	4.265	-25.027	-24.912	-0.001	-0.009	-0.105	0.000
23	A	2372	ARG	1	0.879	0.926	7.174	-20.576	-20.576	0.000	0.000	0.000	0.000
24	A	2373	LYS	1	0.936	0.963	5.025	-30.372	-30.372	0.000	0.000	0.000	0.000
25	A	2374	ASN	0	-0.057	-0.036	4.253	-2.106	-2.054	-0.001	-0.006	-0.045	0.000
26	A	2375	LEU	0	-0.045	0.011	7.963	-1.247	-1.247	0.000	0.000	0.000	0.000
27	A	2376	PHE	0	-0.040	-0.021	11.393	-0.731	-0.731	0.000	0.000	0.000	0.000
28	A	2377	LEU	0	0.032	0.003	13.808	-0.712	-0.712	0.000	0.000	0.000	0.000
29	A	2378	LYS	1	0.917	0.965	16.971	-13.716	-13.716	0.000	0.000	0.000	0.000
30	A	2379	ILE	0	0.007	0.023	18.652	-0.377	-0.377	0.000	0.000	0.000	0.000
31	A	2380	ASP	-1	-0.891	-0.951	22.380	11.493	11.493	0.000	0.000	0.000	0.000
32	A	2381	GLU	-1	-0.870	-0.955	24.156	9.619	9.619	0.000	0.000	0.000	0.000
33	A	2382	SER	0	-0.002	0.014	27.179	-0.476	-0.476	0.000	0.000	0.000	0.000
34	A	2383	ASP	-1	-0.919	-0.981	25.715	10.457	10.457	0.000	0.000	0.000	0.000
35	A	2384	ILE	0	0.023	0.013	28.030	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	2385	CYS	0	-0.017	-0.020	29.869	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	2386	LYS	1	0.940	0.967	28.756	-9.844	-9.844	0.000	0.000	0.000	0.000
38	A	2387	TYR	0	0.040	0.026	25.321	-0.185	-0.185	0.000	0.000	0.000	0.000
39	A	2388	LYS	1	0.935	0.996	30.914	-8.377	-8.377	0.000	0.000	0.000	0.000
40	A	2389	ARG	1	0.888	0.925	33.456	-7.589	-7.589	0.000	0.000	0.000	0.000
41	A	2390	ASP	-1	-0.826	-0.902	34.023	8.118	8.118	0.000	0.000	0.000	0.000
42	A	2391	PRO	0	-0.002	-0.013	32.996	0.274	0.274	0.000	0.000	0.000	0.000
43	A	2392	LYS	1	0.897	0.933	31.854	-8.359	-8.359	0.000	0.000	0.000	0.000
44	A	2393	LEU	0	0.043	0.048	30.014	0.217	0.217	0.000	0.000	0.000	0.000
45	A	2394	PHE	0	0.029	-0.002	25.225	0.326	0.326	0.000	0.000	0.000	0.000
46	A	2395	LYS	1	0.910	0.962	26.723	-8.534	-8.534	0.000	0.000	0.000	0.000
47	A	2396	ASP	-1	-0.816	-0.903	26.767	9.841	9.841	0.000	0.000	0.000	0.000
48	A	2397	PHE	0	-0.017	-0.002	20.735	0.320	0.320	0.000	0.000	0.000	0.000
49	A	2398	ILE	0	0.004	0.012	22.383	0.580	0.580	0.000	0.000	0.000	0.000
50	A	2399	TYR	0	-0.040	-0.043	22.087	0.445	0.445	0.000	0.000	0.000	0.000
51	A	2400	SER	0	0.001	0.003	22.835	0.504	0.504	0.000	0.000	0.000	0.000
52	A	2401	SER	0	0.007	0.002	18.528	0.604	0.604	0.000	0.000	0.000	0.000
53	A	2402	ALA	0	-0.004	-0.008	17.802	0.842	0.842	0.000	0.000	0.000	0.000
54	A	2403	ILE	0	-0.045	-0.016	18.763	0.514	0.514	0.000	0.000	0.000	0.000
55	A	2404	SER	0	0.030	-0.003	17.283	0.380	0.380	0.000	0.000	0.000	0.000
56	A	2405	GLU	-1	-0.778	-0.865	11.944	22.232	22.232	0.000	0.000	0.000	0.000
57	A	2406	VAL	0	-0.040	-0.021	14.307	1.238	1.238	0.000	0.000	0.000	0.000
58	A	2407	GLU	-1	-0.942	-0.975	16.512	14.636	14.636	0.000	0.000	0.000	0.000
59	A	2408	ARG	1	0.801	0.888	7.719	-24.643	-24.643	0.000	0.000	0.000	0.000
60	A	2409	LEU	0	-0.017	-0.014	10.834	1.736	1.736	0.000	0.000	0.000	0.000
61	A	2410	LYS	1	0.900	0.954	12.655	-14.649	-14.649	0.000	0.000	0.000	0.000
62	A	2411	LYS	1	0.922	0.955	12.271	-17.363	-17.363	0.000	0.000	0.000	0.000
63	A	2412	VAL	0	-0.043	-0.002	7.429	0.845	0.845	0.000	0.000	0.000	0.000
64	A	2413	TYR	0	0.001	-0.016	8.180	1.985	1.985	0.000	0.000	0.000	0.000
65	A	2414	GLY	0	-0.014	0.004	11.916	-0.619	-0.619	0.000	0.000	0.000	0.000
66	A	2415	GLU	-1	-0.976	-0.979	15.327	14.860	14.860	0.000	0.000	0.000	0.000
67	A	2416	ALA	0	0.052	0.039	14.117	-0.524	-0.524	0.000	0.000	0.000	0.000
68	A	2417	LYS	1	0.956	0.963	15.883	-13.056	-13.056	0.000	0.000	0.000	0.000
69	A	2418	THR	0	0.067	0.021	17.210	0.124	0.124	0.000	0.000	0.000	0.000
70	A	2419	LYS	1	0.953	0.978	9.666	-28.092	-28.092	0.000	0.000	0.000	0.000
71	A	2420	VAL	0	-0.024	0.010	13.013	1.048	1.048	0.000	0.000	0.000	0.000
72	A	2421	VAL	0	0.049	0.008	14.857	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	2422	HIS	0	-0.061	-0.046	14.170	-0.961	-0.961	0.000	0.000	0.000	0.000
74	A	2423	ALA	0	0.007	0.009	11.737	0.098	0.098	0.000	0.000	0.000	0.000
75	A	2424	MET	0	-0.034	-0.009	13.492	-0.574	-0.574	0.000	0.000	0.000	0.000
76	A	2425	LYS	1	0.981	0.999	16.479	-14.378	-14.378	0.000	0.000	0.000	0.000
77	A	2426	TYR	0	-0.020	-0.010	12.993	-0.909	-0.909	0.000	0.000	0.000	0.000
78	A	2427	SER	0	-0.026	-0.030	12.827	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	2428	PHE	0	-0.006	-0.010	14.899	-0.680	-0.680	0.000	0.000	0.000	0.000
80	A	2429	ALA	0	0.023	0.011	17.884	-0.577	-0.577	0.000	0.000	0.000	0.000
81	A	2430	ASP	-1	-0.760	-0.877	13.254	18.595	18.595	0.000	0.000	0.000	0.000
82	A	2431	ILE	0	0.008	0.009	16.727	-0.513	-0.513	0.000	0.000	0.000	0.000
83	A	2432	GLY	0	0.051	0.026	18.812	-0.608	-0.608	0.000	0.000	0.000	0.000
84	A	2433	SER	0	-0.005	-0.011	18.381	-0.469	-0.469	0.000	0.000	0.000	0.000
85	A	2434	ILE	0	-0.047	-0.022	15.578	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	2435	ILE	0	-0.050	-0.024	19.809	-0.548	-0.548	0.000	0.000	0.000	0.000
87	A	2436	LYS	1	0.832	0.905	23.334	-12.236	-12.236	0.000	0.000	0.000	0.000
88	A	2437	GLY	0	-0.040	-0.022	23.085	-0.406	-0.406	0.000	0.000	0.000	0.000
89	A	2438	ASP	-1	-0.906	-0.939	21.840	11.781	11.781	0.000	0.000	0.000	0.000
90	A	2439	ASP	-1	-0.844	-0.900	16.067	17.108	17.108	0.000	0.000	0.000	0.000
91	A	2440	MET	0	0.025	0.019	16.008	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	2441	MET	0	-0.019	0.020	10.250	0.142	0.142	0.000	0.000	0.000	0.000
93	A	2442	GLU	-1	-0.908	-0.953	14.495	14.665	14.665	0.000	0.000	0.000	0.000
94	A	2443	ASN	0	-0.037	-0.019	15.332	-1.086	-1.086	0.000	0.000	0.000	0.000
95	A	2444	ASN	0	0.015	-0.009	16.120	-0.459	-0.459	0.000	0.000	0.000	0.000
96	A	2445	SER	0	-0.052	-0.032	17.122	-0.464	-0.464	0.000	0.000	0.000	0.000
97	A	2446	SER	0	0.065	0.040	20.643	-0.614	-0.614	0.000	0.000	0.000	0.000
98	A	2447	ASP	-1	-0.875	-0.943	22.174	10.819	10.819	0.000	0.000	0.000	0.000
99	A	2448	LYS	1	0.878	0.939	22.468	-12.163	-12.163	0.000	0.000	0.000	0.000
100	A	2449	ILE	0	0.054	0.031	21.626	-0.436	-0.436	0.000	0.000	0.000	0.000
101	A	2450	GLY	0	0.023	0.018	25.879	-0.328	-0.328	0.000	0.000	0.000	0.000
102	A	2451	LYS	1	0.868	0.926	28.339	-9.883	-9.883	0.000	0.000	0.000	0.000
103	A	2452	ILE	0	-0.007	-0.003	26.600	-0.361	-0.361	0.000	0.000	0.000	0.000
104	A	2453	LEU	0	-0.054	-0.020	27.564	-0.308	-0.308	0.000	0.000	0.000	0.000
105	A	2454	GLY	0	-0.095	-0.052	31.293	-0.191	-0.191	0.000	0.000	0.000	0.000
106	A	2455	ASP	-1	-0.799	-0.910	31.203	8.756	8.756	0.000	0.000	0.000	0.000
107	A	2456	GLY	0	-0.062	-0.034	30.837	-0.165	-0.165	0.000	0.000	0.000	0.000
108	A	2457	VAL	0	-0.016	-0.023	31.853	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	2458	GLY	0	0.033	0.032	29.708	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	2459	GLN	0	-0.005	0.021	30.793	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	2460	ASN	0	-0.005	-0.014	28.191	0.213	0.213	0.000	0.000	0.000	0.000
112	A	2461	GLU	-1	-0.836	-0.937	31.034	8.410	8.410	0.000	0.000	0.000	0.000
113	A	2462	LYS	1	0.907	0.970	33.284	-7.979	-7.979	0.000	0.000	0.000	0.000
114	A	2463	ARG	1	0.822	0.891	24.025	-10.998	-10.998	0.000	0.000	0.000	0.000
115	A	2464	LYS	1	0.943	0.985	28.523	-9.432	-9.432	0.000	0.000	0.000	0.000
116	A	2465	LYS	1	0.994	0.996	29.889	-7.832	-7.832	0.000	0.000	0.000	0.000
117	A	2466	TRP	0	0.009	-0.003	25.699	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	2467	TRP	0	0.060	0.017	22.654	0.029	0.029	0.000	0.000	0.000	0.000
119	A	2468	ASP	-1	-0.923	-0.959	27.765	9.393	9.393	0.000	0.000	0.000	0.000
120	A	2469	MET	0	-0.039	-0.014	30.339	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	2470	ASN	0	-0.047	-0.033	27.906	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	2471	LYS	1	0.915	0.988	25.932	-10.303	-10.303	0.000	0.000	0.000	0.000
123	A	2472	TYR	0	0.035	0.015	26.231	0.315	0.315	0.000	0.000	0.000	0.000
124	A	2473	HIS	0	0.059	0.028	28.144	0.242	0.242	0.000	0.000	0.000	0.000
125	A	2474	ILE	0	-0.003	0.003	22.432	0.188	0.188	0.000	0.000	0.000	0.000
126	A	2475	TRP	0	0.023	0.002	20.028	0.683	0.683	0.000	0.000	0.000	0.000
127	A	2476	GLU	-1	-0.901	-0.951	24.482	10.520	10.520	0.000	0.000	0.000	0.000
128	A	2477	SER	0	-0.056	-0.025	24.193	-0.081	-0.081	0.000	0.000	0.000	0.000
129	A	2478	MET	0	-0.053	-0.022	17.643	0.082	0.082	0.000	0.000	0.000	0.000
130	A	2479	LEU	0	0.037	0.020	22.129	0.419	0.419	0.000	0.000	0.000	0.000
131	A	2480	SER	0	-0.058	-0.023	24.734	-0.166	-0.166	0.000	0.000	0.000	0.000
132	A	2481	GLY	0	0.013	0.004	21.910	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	2482	TYR	0	0.006	-0.006	20.002	0.582	0.582	0.000	0.000	0.000	0.000
134	A	2483	LYS	1	0.931	0.965	22.195	-10.126	-10.126	0.000	0.000	0.000	0.000
135	A	2484	HIS	0	0.001	0.006	22.945	-0.403	-0.403	0.000	0.000	0.000	0.000
136	A	2485	ALA	0	-0.004	0.013	19.993	0.143	0.143	0.000	0.000	0.000	0.000
137	A	2486	TYR	0	-0.053	-0.045	17.181	0.448	0.448	0.000	0.000	0.000	0.000
138	A	2487	GLY	0	0.020	0.032	23.696	-0.273	-0.273	0.000	0.000	0.000	0.000
139	A	2488	ASN	0	-0.009	-0.014	27.369	-0.400	-0.400	0.000	0.000	0.000	0.000
140	A	2489	ILE	0	-0.039	-0.013	26.579	0.333	0.333	0.000	0.000	0.000	0.000
141	A	2490	SER	0	0.006	-0.004	27.721	-0.432	-0.432	0.000	0.000	0.000	0.000
142	A	2491	GLU	-1	-0.894	-0.955	29.887	8.824	8.824	0.000	0.000	0.000	0.000
143	A	2492	ASN	0	-0.021	-0.013	29.417	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	2493	ASP	-1	-0.880	-0.949	24.566	13.080	13.080	0.000	0.000	0.000	0.000
145	A	2494	ARG	1	0.977	0.979	26.095	-9.976	-9.976	0.000	0.000	0.000	0.000
146	A	2495	LYS	1	0.924	0.975	27.764	-10.292	-10.292	0.000	0.000	0.000	0.000
147	A	2496	MET	0	0.027	0.011	21.907	0.275	0.275	0.000	0.000	0.000	0.000
148	A	2497	LEU	0	-0.078	-0.033	22.722	0.392	0.392	0.000	0.000	0.000	0.000
149	A	2498	ASP	-1	-0.875	-0.937	24.613	10.166	10.166	0.000	0.000	0.000	0.000
150	A	2499	ILE	0	-0.044	-0.032	25.050	0.451	0.451	0.000	0.000	0.000	0.000
151	A	2500	PRO	0	-0.040	-0.002	22.068	-0.179	-0.179	0.000	0.000	0.000	0.000
152	A	2501	ASN	0	0.009	0.003	24.427	-0.185	-0.185	0.000	0.000	0.000	0.000
153	A	2502	ASN	0	0.034	0.000	19.783	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	2503	ASP	-1	-0.889	-0.956	22.070	11.722	11.722	0.000	0.000	0.000	0.000
155	A	2504	ASP	-1	-0.905	-0.948	23.472	11.223	11.223	0.000	0.000	0.000	0.000
156	A	2505	GLU	-1	-0.928	-0.942	22.199	13.434	13.434	0.000	0.000	0.000	0.000
157	A	2506	HIS	0	0.023	-0.006	22.006	0.663	0.663	0.000	0.000	0.000	0.000
158	A	2507	GLN	0	0.025	-0.004	16.190	0.127	0.127	0.000	0.000	0.000	0.000
159	A	2508	PHE	0	0.023	0.012	16.765	0.895	0.895	0.000	0.000	0.000	0.000
160	A	2509	LEU	0	0.047	0.016	17.044	0.879	0.879	0.000	0.000	0.000	0.000
161	A	2510	ARG	1	0.907	0.975	16.641	-14.921	-14.921	0.000	0.000	0.000	0.000
162	A	2511	TRP	0	-0.027	-0.027	13.071	1.280	1.280	0.000	0.000	0.000	0.000
163	A	2512	PHE	0	0.003	0.006	12.715	1.803	1.803	0.000	0.000	0.000	0.000
164	A	2513	GLN	0	0.002	0.014	14.585	0.201	0.201	0.000	0.000	0.000	0.000
165	A	2514	GLU	-1	-0.823	-0.886	9.405	27.242	27.242	0.000	0.000	0.000	0.000
166	A	2515	TRP	0	-0.054	-0.043	9.550	1.394	1.394	0.000	0.000	0.000	0.000
167	A	2516	THR	0	0.001	-0.028	10.804	1.670	1.670	0.000	0.000	0.000	0.000
168	A	2517	GLU	-1	-0.677	-0.814	13.125	19.904	19.904	0.000	0.000	0.000	0.000
169	A	2518	ASN	0	-0.037	-0.004	7.554	-0.602	-0.602	0.000	0.000	0.000	0.000
170	A	2519	PHE	0	-0.070	-0.032	8.858	3.071	3.071	0.000	0.000	0.000	0.000
171	A	2520	CYS	0	0.008	0.005	10.341	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	2521	THR	0	-0.026	-0.033	10.476	-1.047	-1.047	0.000	0.000	0.000	0.000
173	A	2522	LYS	1	0.935	0.974	5.396	-50.143	-50.143	0.000	0.000	0.000	0.000
174	A	2523	ARG	1	0.935	0.968	9.630	-18.926	-18.926	0.000	0.000	0.000	0.000
175	A	2524	ASN	0	-0.010	-0.018	12.458	-1.812	-1.812	0.000	0.000	0.000	0.000
176	A	2525	GLU	-1	-0.926	-0.946	9.923	31.119	31.119	0.000	0.000	0.000	0.000
177	A	2526	LEU	0	-0.016	-0.023	8.581	-0.518	-0.518	0.000	0.000	0.000	0.000
178	A	2527	TYR	0	-0.032	-0.023	13.024	-1.025	-1.025	0.000	0.000	0.000	0.000
179	A	2528	GLU	-1	-0.905	-0.943	16.079	16.217	16.217	0.000	0.000	0.000	0.000
180	A	2529	ASN	0	-0.051	-0.040	13.808	0.431	0.431	0.000	0.000	0.000	0.000
181	A	2530	MET	0	-0.035	-0.020	16.996	-0.303	-0.303	0.000	0.000	0.000	0.000
182	A	2531	VAL	0	0.039	0.029	18.483	-0.827	-0.827	0.000	0.000	0.000	0.000
183	A	2532	THR	0	-0.075	-0.028	19.793	-0.533	-0.533	0.000	0.000	0.000	0.000
184	A	2533	ALA	0	0.027	0.020	19.501	0.006	0.006	0.000	0.000	0.000	0.000
185	A	2534	CYS	0	-0.123	-0.052	20.013	0.370	0.370	0.000	0.000	0.000	0.000
186	A	2535	ASN	0	0.084	0.050	24.484	0.356	0.356	0.000	0.000	0.000	0.000
187	A	2536	SER	0	-0.014	-0.026	27.372	-0.401	-0.401	0.000	0.000	0.000	0.000
188	A	2537	ALA	0	-0.076	-0.044	27.170	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	2538	LYS	1	1.000	1.023	29.271	-8.871	-8.871	0.000	0.000	0.000	0.000
190	A	2539	CYS	0	-0.011	0.020	24.946	-1.025	-1.025	0.000	0.000	0.000	0.000
191	A	2547	ASP	-1	-0.900	-0.945	27.460	11.246	11.246	0.000	0.000	0.000	0.000
192	A	2548	LYS	1	0.902	0.940	26.796	-10.915	-10.915	0.000	0.000	0.000	0.000
193	A	2549	LYS	1	0.888	0.937	25.708	-11.223	-11.223	0.000	0.000	0.000	0.000
194	A	2550	GLU	-1	-0.815	-0.909	20.673	13.200	13.200	0.000	0.000	0.000	0.000
195	A	2552	THR	0	0.055	0.005	19.519	0.879	0.879	0.000	0.000	0.000	0.000
196	A	2553	GLU	-1	-0.952	-0.962	15.192	20.596	20.596	0.000	0.000	0.000	0.000
197	A	2554	ALA	0	0.069	0.030	14.865	1.632	1.632	0.000	0.000	0.000	0.000
198	A	2555	CYS	0	-0.043	-0.011	15.056	1.231	1.231	0.000	0.000	0.000	0.000
199	A	2556	LYS	1	0.927	0.956	15.147	-15.936	-15.936	0.000	0.000	0.000	0.000
200	A	2557	ASN	0	0.032	0.017	10.947	2.816	2.816	0.000	0.000	0.000	0.000
201	A	2558	TYR	0	0.033	0.030	10.971	2.654	2.654	0.000	0.000	0.000	0.000
202	A	2559	SER	0	0.002	-0.004	13.012	0.832	0.832	0.000	0.000	0.000	0.000
203	A	2560	ASN	0	0.001	-0.005	8.941	-1.530	-1.530	0.000	0.000	0.000	0.000
204	A	2561	PHE	0	0.022	0.010	6.838	1.373	1.373	0.000	0.000	0.000	0.000
205	A	2562	ILE	0	0.026	0.014	9.714	0.691	0.691	0.000	0.000	0.000	0.000
206	A	2563	LEU	0	-0.009	-0.014	12.876	-0.908	-0.908	0.000	0.000	0.000	0.000
207	A	2564	ILE	0	-0.066	-0.023	7.142	-1.111	-1.111	0.000	0.000	0.000	0.000
208	A	2565	LYS	1	0.847	0.921	6.488	-40.749	-40.749	0.000	0.000	0.000	0.000
209	A	2566	LYS	1	0.884	0.957	11.190	-18.770	-18.770	0.000	0.000	0.000	0.000
210	A	2567	LYS	1	0.889	0.933	12.808	-24.520	-24.520	0.000	0.000	0.000	0.000
211	A	2568	GLU	-1	-0.784	-0.886	8.055	36.577	36.577	0.000	0.000	0.000	0.000
212	A	2569	TYR	0	0.066	0.035	12.894	-1.293	-1.293	0.000	0.000	0.000	0.000
213	A	2570	GLN	0	0.012	0.018	15.295	-1.581	-1.581	0.000	0.000	0.000	0.000
214	A	2571	SER	0	-0.020	0.002	15.011	-1.575	-1.575	0.000	0.000	0.000	0.000
215	A	2572	LEU	0	0.033	0.008	12.287	-0.893	-0.893	0.000	0.000	0.000	0.000
216	A	2573	ASN	0	0.013	-0.022	16.597	-1.016	-1.016	0.000	0.000	0.000	0.000
217	A	2574	SER	0	-0.025	0.006	19.727	-0.976	-0.976	0.000	0.000	0.000	0.000
218	A	2575	GLN	0	0.010	0.005	19.179	-1.056	-1.056	0.000	0.000	0.000	0.000
219	A	2576	TYR	0	-0.059	-0.034	20.441	-0.494	-0.494	0.000	0.000	0.000	0.000
220	A	2577	ASP	-1	-0.891	-0.956	22.137	12.369	12.369	0.000	0.000	0.000	0.000
221	A	2578	MET	0	-0.087	-0.024	24.329	-0.501	-0.501	0.000	0.000	0.000	0.000
222	A	2579	ASN	0	0.022	0.016	23.538	-0.811	-0.811	0.000	0.000	0.000	0.000
223	A	2580	TYR	0	-0.036	-0.040	21.482	-0.403	-0.403	0.000	0.000	0.000	0.000
224	A	2581	LYS	1	0.887	0.960	25.480	-11.256	-11.256	0.000	0.000	0.000	0.000
225	A	2582	GLU	-1	-0.953	-0.970	27.167	9.703	9.703	0.000	0.000	0.000	0.000
226	A	2583	THR	0	-0.036	-0.007	29.464	-0.434	-0.434	0.000	0.000	0.000	0.000
227	A	2584	LYS	1	0.892	0.926	29.435	-10.030	-10.030	0.000	0.000	0.000	0.000
228	A	2585	ALA	0	0.091	0.061	25.770	0.192	0.192	0.000	0.000	0.000	0.000
229	A	2586	GLU	-1	-0.893	-0.965	27.538	11.118	11.118	0.000	0.000	0.000	0.000
230	A	2587	LYS	1	0.904	0.963	30.114	-9.187	-9.187	0.000	0.000	0.000	0.000
231	A	2588	LYS	1	0.937	0.988	27.734	-10.914	-10.914	0.000	0.000	0.000	0.000
232	A	2589	GLU	-1	-0.845	-0.956	26.293	12.265	12.265	0.000	0.000	0.000	0.000
233	A	2590	SER	0	0.006	0.018	20.877	0.379	0.379	0.000	0.000	0.000	0.000
234	A	2591	PRO	0	-0.025	-0.025	21.276	0.278	0.278	0.000	0.000	0.000	0.000
235	A	2592	GLU	-1	-0.947	-0.980	22.304	11.375	11.375	0.000	0.000	0.000	0.000
236	A	2593	TYR	0	-0.013	0.001	22.165	-0.283	-0.283	0.000	0.000	0.000	0.000
237	A	2594	PHE	0	0.003	-0.016	18.807	0.016	0.016	0.000	0.000	0.000	0.000
238	A	2595	LYS	1	0.928	0.969	21.522	-11.349	-11.349	0.000	0.000	0.000	0.000
239	A	2596	ASP	-1	-0.884	-0.931	23.572	11.234	11.234	0.000	0.000	0.000	0.000
240	A	2597	LYS	1	0.899	0.973	21.785	-13.776	-13.776	0.000	0.000	0.000	0.000
241	A	2598	CYS	0	-0.110	-0.069	16.236	1.431	1.431	0.000	0.000	0.000	0.000
242	A	2599	ASN	0	-0.006	-0.012	20.027	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	2600	GLY	0	0.085	0.040	21.924	-0.098	-0.098	0.000	0.000	0.000	0.000
244	A	2601	GLU	-1	-0.943	-0.953	16.304	17.522	17.522	0.000	0.000	0.000	0.000
245	A	2603	SER	0	0.031	0.009	18.097	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	2605	LEU	0	0.029	0.006	15.790	0.182	0.182	0.000	0.000	0.000	0.000
247	A	2606	SER	0	-0.013	-0.041	18.764	-0.464	-0.464	0.000	0.000	0.000	0.000
248	A	2607	GLU	-1	-0.976	-0.993	21.828	13.365	13.365	0.000	0.000	0.000	0.000
249	A	2608	TYR	0	-0.014	0.001	19.676	-0.151	-0.151	0.000	0.000	0.000	0.000
250	A	2609	PHE	0	-0.078	-0.060	16.818	0.292	0.292	0.000	0.000	0.000	0.000
251	A	2610	LYS	1	0.909	0.987	21.397	-11.955	-11.955	0.000	0.000	0.000	0.000
252	A	2611	ASP	-1	-0.954	-0.960	24.231	11.057	11.057	0.000	0.000	0.000	0.000
253	A	2612	GLU	-1	-0.878	-0.940	25.911	10.880	10.880	0.000	0.000	0.000	0.000
254	A	2613	THR	0	0.022	0.025	22.270	0.520	0.520	0.000	0.000	0.000	0.000
255	A	2614	ARG	1	0.903	0.935	22.366	-12.499	-12.499	0.000	0.000	0.000	0.000
256	A	2615	TRP	0	0.046	0.012	14.371	0.423	0.423	0.000	0.000	0.000	0.000
257	A	2616	LYS	1	0.861	0.918	18.745	-12.426	-12.426	0.000	0.000	0.000	0.000
258	A	2617	ASN	0	0.007	0.020	21.227	-0.101	-0.101	0.000	0.000	0.000	0.000
259	A	2618	PRO	0	0.056	0.025	16.523	-0.225	-0.225	0.000	0.000	0.000	0.000
260	A	2619	TYR	0	0.024	0.006	18.484	0.642	0.642	0.000	0.000	0.000	0.000
261	A	2620	GLU	-1	-0.914	-0.967	21.066	11.745	11.745	0.000	0.000	0.000	0.000
262	A	2621	THR	0	-0.109	-0.044	19.135	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	2622	LEU	0	-0.052	-0.016	19.396	0.582	0.582	0.000	0.000	0.000	0.000
264	A	2623	ASP	-1	-0.871	-0.940	22.505	13.369	13.369	0.000	0.000	0.000	0.000
265	A	2624	ASP	-1	-0.805	-0.889	24.570	11.531	11.531	0.000	0.000	0.000	0.000
266	A	2625	THR	0	-0.047	-0.041	25.777	0.258	0.258	0.000	0.000	0.000	0.000
267	A	2626	GLU	-1	-0.945	-0.969	28.441	10.261	10.261	0.000	0.000	0.000	0.000
268	A	2627	VAL	0	-0.048	-0.036	22.325	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	2628	LYS	1	0.926	0.965	23.937	-11.929	-11.929	0.000	0.000	0.000	0.000
270	A	2629	ASN	0	-0.002	-0.014	25.003	0.222	0.222	0.000	0.000	0.000	0.000
271	A	2630	ASN	0	-0.012	-0.003	24.266	-0.533	-0.533	0.000	0.000	0.000	0.000
272	A	2632	MET	0	-0.058	-0.016	22.467	0.462	0.462	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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