FMO DATABASE

FMODB ID: V5Q11

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	OptAll
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	-4047866.339201
FMO2-HF: Nuclear repulsion	3929460.096847
FMO2-HF: Total energy	-118406.242354
FMO2-MP2: Total energy	-118740.237291

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.
-58.668	-55.313	1.247	-1.772	-2.829	0.015

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 : -0.960 / q_NPA : -0.984

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	0.020	0.012	3.890	-6.426	-4.682	-0.011	-0.783	-0.949	0.003
4	A	2353	THR	0	-0.033	-0.017	6.030	-3.435	-3.435	0.000	0.000	0.000	0.000
5	A	2354	ASP	-1	-0.838	-0.932	8.391	21.914	21.914	0.000	0.000	0.000	0.000
6	A	2355	LEU	0	-0.005	0.007	9.456	-1.208	-1.208	0.000	0.000	0.000	0.000
7	A	2356	VAL	0	-0.029	-0.030	12.761	0.123	0.123	0.000	0.000	0.000	0.000
8	A	2357	LYS	1	0.889	0.942	15.602	-13.986	-13.986	0.000	0.000	0.000	0.000
9	A	2358	ASN	0	0.011	0.004	19.348	0.242	0.242	0.000	0.000	0.000	0.000
10	A	2359	SER	0	0.044	0.034	17.274	-0.507	-0.507	0.000	0.000	0.000	0.000
11	A	2360	SER	0	-0.008	-0.004	19.250	0.238	0.238	0.000	0.000	0.000	0.000
12	A	2361	ASP	-1	-0.908	-0.966	22.319	11.993	11.993	0.000	0.000	0.000	0.000
13	A	2362	ILE	0	-0.010	-0.005	23.682	0.305	0.305	0.000	0.000	0.000	0.000
14	A	2363	ASN	0	0.000	-0.001	19.057	-0.098	-0.098	0.000	0.000	0.000	0.000
15	A	2364	LYS	1	0.947	0.982	18.892	-13.105	-13.105	0.000	0.000	0.000	0.000
16	A	2365	GLY	0	0.011	0.011	17.152	-0.462	-0.462	0.000	0.000	0.000	0.000
17	A	2366	VAL	0	-0.033	-0.016	14.769	1.094	1.094	0.000	0.000	0.000	0.000
18	A	2367	LEU	0	-0.047	-0.010	10.282	0.212	0.212	0.000	0.000	0.000	0.000
19	A	2368	LEU	0	-0.033	-0.007	8.781	-0.438	-0.438	0.000	0.000	0.000	0.000
20	A	2369	PRO	0	0.007	0.009	7.393	3.403	3.403	0.000	0.000	0.000	0.000
21	A	2370	PRO	0	0.008	0.013	2.773	-5.762	-4.325	1.260	-0.966	-1.731	0.012
22	A	2371	ARG	1	0.734	0.840	4.816	-26.820	-26.697	-0.001	-0.018	-0.104	0.000
23	A	2372	ARG	1	0.889	0.939	7.885	-21.897	-21.897	0.000	0.000	0.000	0.000
24	A	2373	LYS	1	0.935	0.965	5.107	-31.958	-31.958	0.000	0.000	0.000	0.000
25	A	2374	ASN	0	-0.061	-0.041	4.570	-3.909	-3.858	-0.001	-0.005	-0.045	0.000
26	A	2375	LEU	0	-0.043	0.015	8.696	-1.490	-1.490	0.000	0.000	0.000	0.000
27	A	2376	PHE	0	-0.013	-0.021	12.021	-0.876	-0.876	0.000	0.000	0.000	0.000
28	A	2377	LEU	0	0.036	0.006	14.315	-0.652	-0.652	0.000	0.000	0.000	0.000
29	A	2378	LYS	1	0.842	0.927	17.738	-13.306	-13.306	0.000	0.000	0.000	0.000
30	A	2379	ILE	0	0.028	0.021	19.355	-0.532	-0.532	0.000	0.000	0.000	0.000
31	A	2380	ASP	-1	-0.804	-0.878	23.027	11.560	11.560	0.000	0.000	0.000	0.000
32	A	2381	GLU	-1	-0.768	-0.884	25.045	10.080	10.080	0.000	0.000	0.000	0.000
33	A	2382	SER	0	-0.017	-0.024	27.872	-0.454	-0.454	0.000	0.000	0.000	0.000
34	A	2383	ASP	-1	-0.857	-0.918	26.236	10.385	10.385	0.000	0.000	0.000	0.000
35	A	2384	ILE	0	-0.034	-0.013	28.591	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	2385	CYS	0	-0.006	-0.005	30.805	-0.213	-0.213	0.000	0.000	0.000	0.000
37	A	2386	LYS	1	0.871	0.922	29.178	-9.969	-9.969	0.000	0.000	0.000	0.000
38	A	2387	TYR	0	0.040	0.009	25.585	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	2388	LYS	1	0.888	0.963	31.343	-8.575	-8.575	0.000	0.000	0.000	0.000
40	A	2389	ARG	1	0.875	0.927	34.085	-7.762	-7.762	0.000	0.000	0.000	0.000
41	A	2390	ASP	-1	-0.804	-0.891	34.724	8.218	8.218	0.000	0.000	0.000	0.000
42	A	2391	PRO	0	0.019	-0.006	33.311	0.271	0.271	0.000	0.000	0.000	0.000
43	A	2392	LYS	1	0.802	0.881	32.431	-8.685	-8.685	0.000	0.000	0.000	0.000
44	A	2393	LEU	0	0.020	0.022	30.424	0.273	0.273	0.000	0.000	0.000	0.000
45	A	2394	PHE	0	0.010	-0.003	25.788	0.368	0.368	0.000	0.000	0.000	0.000
46	A	2395	LYS	1	0.868	0.930	27.431	-8.980	-8.980	0.000	0.000	0.000	0.000
47	A	2396	ASP	-1	-0.769	-0.856	27.339	9.778	9.778	0.000	0.000	0.000	0.000
48	A	2397	PHE	0	0.008	0.025	21.740	0.386	0.386	0.000	0.000	0.000	0.000
49	A	2398	ILE	0	0.015	0.020	22.867	0.600	0.600	0.000	0.000	0.000	0.000
50	A	2399	TYR	0	-0.030	-0.043	22.569	0.366	0.366	0.000	0.000	0.000	0.000
51	A	2400	SER	0	0.002	-0.017	23.196	0.443	0.443	0.000	0.000	0.000	0.000
52	A	2401	SER	0	-0.008	-0.005	19.061	0.617	0.617	0.000	0.000	0.000	0.000
53	A	2402	ALA	0	-0.006	-0.007	18.346	0.844	0.844	0.000	0.000	0.000	0.000
54	A	2403	ILE	0	-0.013	-0.005	19.207	0.453	0.453	0.000	0.000	0.000	0.000
55	A	2404	SER	0	0.008	-0.013	17.279	0.427	0.427	0.000	0.000	0.000	0.000
56	A	2405	GLU	-1	-0.788	-0.838	12.682	22.722	22.722	0.000	0.000	0.000	0.000
57	A	2406	VAL	0	-0.027	-0.004	14.375	1.187	1.187	0.000	0.000	0.000	0.000
58	A	2407	GLU	-1	-0.911	-0.961	16.136	14.643	14.643	0.000	0.000	0.000	0.000
59	A	2408	ARG	1	0.772	0.855	7.942	-24.533	-24.533	0.000	0.000	0.000	0.000
60	A	2409	LEU	0	0.007	-0.005	10.530	1.674	1.674	0.000	0.000	0.000	0.000
61	A	2410	LYS	1	0.861	0.932	12.507	-14.812	-14.812	0.000	0.000	0.000	0.000
62	A	2411	LYS	1	0.896	0.938	12.387	-17.027	-17.027	0.000	0.000	0.000	0.000
63	A	2412	VAL	0	-0.038	-0.003	7.417	0.647	0.647	0.000	0.000	0.000	0.000
64	A	2413	TYR	0	0.015	-0.007	8.692	2.215	2.215	0.000	0.000	0.000	0.000
65	A	2414	GLY	0	-0.003	0.008	12.236	-0.941	-0.941	0.000	0.000	0.000	0.000
66	A	2415	GLU	-1	-0.810	-0.896	15.369	14.430	14.430	0.000	0.000	0.000	0.000
67	A	2416	ALA	0	0.034	0.036	13.885	-0.769	-0.769	0.000	0.000	0.000	0.000
68	A	2417	LYS	1	0.830	0.891	15.736	-13.283	-13.283	0.000	0.000	0.000	0.000
69	A	2418	THR	0	0.060	0.022	17.422	0.172	0.172	0.000	0.000	0.000	0.000
70	A	2419	LYS	1	0.908	0.961	9.975	-28.033	-28.033	0.000	0.000	0.000	0.000
71	A	2420	VAL	0	-0.021	0.000	13.157	0.824	0.824	0.000	0.000	0.000	0.000
72	A	2421	VAL	0	0.038	0.004	14.866	0.045	0.045	0.000	0.000	0.000	0.000
73	A	2422	HIS	0	-0.049	-0.031	13.575	-1.076	-1.076	0.000	0.000	0.000	0.000
74	A	2423	ALA	0	0.000	0.002	11.618	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	2424	MET	0	-0.035	-0.016	13.367	-0.532	-0.532	0.000	0.000	0.000	0.000
76	A	2425	LYS	1	0.904	0.968	16.496	-14.512	-14.512	0.000	0.000	0.000	0.000
77	A	2426	TYR	0	-0.010	-0.026	12.982	-0.923	-0.923	0.000	0.000	0.000	0.000
78	A	2427	SER	0	-0.022	-0.055	12.922	0.054	0.054	0.000	0.000	0.000	0.000
79	A	2428	PHE	0	-0.006	0.005	15.323	-0.661	-0.661	0.000	0.000	0.000	0.000
80	A	2429	ALA	0	0.031	0.021	18.316	-0.630	-0.630	0.000	0.000	0.000	0.000
81	A	2430	ASP	-1	-0.747	-0.830	14.095	19.126	19.126	0.000	0.000	0.000	0.000
82	A	2431	ILE	0	0.004	0.000	17.522	-0.561	-0.561	0.000	0.000	0.000	0.000
83	A	2432	GLY	0	0.064	0.005	19.491	-0.607	-0.607	0.000	0.000	0.000	0.000
84	A	2433	SER	0	-0.039	-0.028	19.190	-0.539	-0.539	0.000	0.000	0.000	0.000
85	A	2434	ILE	0	-0.043	-0.023	16.397	-0.459	-0.459	0.000	0.000	0.000	0.000
86	A	2435	ILE	0	-0.039	-0.018	20.781	-0.611	-0.611	0.000	0.000	0.000	0.000
87	A	2436	LYS	1	0.823	0.908	24.238	-12.750	-12.750	0.000	0.000	0.000	0.000
88	A	2437	GLY	0	-0.039	-0.030	23.974	-0.536	-0.536	0.000	0.000	0.000	0.000
89	A	2438	ASP	-1	-0.824	-0.917	22.448	12.339	12.339	0.000	0.000	0.000	0.000
90	A	2439	ASP	-1	-0.793	-0.853	16.379	17.930	17.930	0.000	0.000	0.000	0.000
91	A	2440	MET	0	0.017	0.006	16.620	-0.121	-0.121	0.000	0.000	0.000	0.000
92	A	2441	MET	0	-0.013	0.017	10.927	0.181	0.181	0.000	0.000	0.000	0.000
93	A	2442	GLU	-1	-0.920	-0.961	15.234	16.022	16.022	0.000	0.000	0.000	0.000
94	A	2443	ASN	0	-0.033	-0.028	15.840	-1.543	-1.543	0.000	0.000	0.000	0.000
95	A	2444	ASN	0	-0.016	-0.017	16.871	-0.736	-0.736	0.000	0.000	0.000	0.000
96	A	2445	SER	0	-0.016	-0.008	17.880	-0.527	-0.527	0.000	0.000	0.000	0.000
97	A	2446	SER	0	0.038	0.031	21.187	-0.811	-0.811	0.000	0.000	0.000	0.000
98	A	2447	ASP	-1	-0.820	-0.918	22.928	11.773	11.773	0.000	0.000	0.000	0.000
99	A	2448	LYS	1	0.810	0.889	23.284	-12.050	-12.050	0.000	0.000	0.000	0.000
100	A	2449	ILE	0	0.047	0.023	22.442	-0.481	-0.481	0.000	0.000	0.000	0.000
101	A	2450	GLY	0	0.032	0.021	26.643	-0.351	-0.351	0.000	0.000	0.000	0.000
102	A	2451	LYS	1	0.842	0.918	28.971	-10.283	-10.283	0.000	0.000	0.000	0.000
103	A	2452	ILE	0	-0.025	-0.006	27.529	-0.398	-0.398	0.000	0.000	0.000	0.000
104	A	2453	LEU	0	0.006	0.000	28.154	-0.339	-0.339	0.000	0.000	0.000	0.000
105	A	2454	GLY	0	-0.050	-0.028	31.989	-0.227	-0.227	0.000	0.000	0.000	0.000
106	A	2455	ASP	-1	-0.797	-0.883	31.986	8.957	8.957	0.000	0.000	0.000	0.000
107	A	2456	GLY	0	-0.011	-0.015	32.308	-0.202	-0.202	0.000	0.000	0.000	0.000
108	A	2457	VAL	0	-0.027	-0.033	32.938	0.098	0.098	0.000	0.000	0.000	0.000
109	A	2458	GLY	0	0.048	0.044	30.401	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	2459	GLN	0	-0.038	0.005	31.489	0.129	0.129	0.000	0.000	0.000	0.000
111	A	2460	ASN	0	0.031	-0.013	28.589	0.059	0.059	0.000	0.000	0.000	0.000
112	A	2461	GLU	-1	-0.804	-0.887	31.719	8.739	8.739	0.000	0.000	0.000	0.000
113	A	2462	LYS	1	0.883	0.944	33.742	-8.071	-8.071	0.000	0.000	0.000	0.000
114	A	2463	ARG	1	0.825	0.903	24.747	-11.287	-11.287	0.000	0.000	0.000	0.000
115	A	2464	LYS	1	0.875	0.950	29.436	-9.203	-9.203	0.000	0.000	0.000	0.000
116	A	2465	LYS	1	0.900	0.942	30.470	-8.188	-8.188	0.000	0.000	0.000	0.000
117	A	2466	TRP	0	0.016	-0.002	26.771	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	2467	TRP	0	-0.005	0.000	23.368	0.053	0.053	0.000	0.000	0.000	0.000
119	A	2468	ASP	-1	-0.853	-0.929	28.626	9.832	9.832	0.000	0.000	0.000	0.000
120	A	2469	MET	0	-0.044	-0.017	30.866	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	2470	ASN	0	-0.039	-0.027	28.220	-0.164	-0.164	0.000	0.000	0.000	0.000
122	A	2471	LYS	1	0.843	0.941	26.604	-10.539	-10.539	0.000	0.000	0.000	0.000
123	A	2472	TYR	0	-0.002	-0.026	26.727	0.259	0.259	0.000	0.000	0.000	0.000
124	A	2473	HIS	0	0.040	0.019	28.302	0.277	0.277	0.000	0.000	0.000	0.000
125	A	2474	ILE	0	0.004	0.017	22.885	0.185	0.185	0.000	0.000	0.000	0.000
126	A	2475	TRP	0	0.016	0.006	20.037	0.650	0.650	0.000	0.000	0.000	0.000
127	A	2476	GLU	-1	-0.736	-0.846	24.709	10.649	10.649	0.000	0.000	0.000	0.000
128	A	2477	SER	0	-0.056	-0.018	24.522	-0.121	-0.121	0.000	0.000	0.000	0.000
129	A	2478	MET	0	-0.044	-0.016	17.659	0.128	0.128	0.000	0.000	0.000	0.000
130	A	2479	LEU	0	0.010	0.005	22.042	0.337	0.337	0.000	0.000	0.000	0.000
131	A	2480	SER	0	-0.075	-0.040	24.466	-0.226	-0.226	0.000	0.000	0.000	0.000
132	A	2481	GLY	0	0.022	0.006	21.724	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	2482	TYR	0	-0.049	-0.057	20.185	0.580	0.580	0.000	0.000	0.000	0.000
134	A	2483	LYS	1	0.932	0.966	22.142	-10.175	-10.175	0.000	0.000	0.000	0.000
135	A	2484	HIS	0	-0.048	-0.015	22.534	-0.465	-0.465	0.000	0.000	0.000	0.000
136	A	2485	ALA	0	0.014	0.013	19.523	0.031	0.031	0.000	0.000	0.000	0.000
137	A	2486	TYR	0	-0.015	-0.022	17.489	0.738	0.738	0.000	0.000	0.000	0.000
138	A	2487	GLY	0	0.012	0.036	23.682	-0.293	-0.293	0.000	0.000	0.000	0.000
139	A	2488	ASN	0	-0.028	-0.039	27.316	-0.485	-0.485	0.000	0.000	0.000	0.000
140	A	2489	ILE	0	-0.033	0.003	26.000	0.368	0.368	0.000	0.000	0.000	0.000
141	A	2490	SER	0	0.003	-0.010	26.912	-0.399	-0.399	0.000	0.000	0.000	0.000
142	A	2491	GLU	-1	-0.938	-0.967	29.540	8.973	8.973	0.000	0.000	0.000	0.000
143	A	2492	ASN	0	0.026	0.003	28.917	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	2493	ASP	-1	-0.819	-0.887	24.238	13.084	13.084	0.000	0.000	0.000	0.000
145	A	2494	ARG	1	0.894	0.929	25.880	-10.078	-10.078	0.000	0.000	0.000	0.000
146	A	2495	LYS	1	0.823	0.897	27.460	-10.794	-10.794	0.000	0.000	0.000	0.000
147	A	2496	MET	0	0.047	0.023	22.276	0.321	0.321	0.000	0.000	0.000	0.000
148	A	2497	LEU	0	-0.016	-0.011	22.318	0.365	0.365	0.000	0.000	0.000	0.000
149	A	2498	ASP	-1	-0.779	-0.864	24.123	10.445	10.445	0.000	0.000	0.000	0.000
150	A	2499	ILE	0	-0.025	-0.028	24.674	0.578	0.578	0.000	0.000	0.000	0.000
151	A	2500	PRO	0	-0.053	-0.007	21.643	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	2501	ASN	0	-0.028	-0.021	23.934	-0.394	-0.394	0.000	0.000	0.000	0.000
153	A	2502	ASN	0	0.009	-0.009	20.323	0.324	0.324	0.000	0.000	0.000	0.000
154	A	2503	ASP	-1	-0.814	-0.895	21.789	11.952	11.952	0.000	0.000	0.000	0.000
155	A	2504	ASP	-1	-0.863	-0.919	23.464	11.673	11.673	0.000	0.000	0.000	0.000
156	A	2505	GLU	-1	-0.828	-0.902	20.912	14.578	14.578	0.000	0.000	0.000	0.000
157	A	2506	HIS	0	0.037	0.006	21.765	0.766	0.766	0.000	0.000	0.000	0.000
158	A	2507	GLN	0	0.016	-0.020	16.466	0.129	0.129	0.000	0.000	0.000	0.000
159	A	2508	PHE	0	0.009	0.012	16.540	0.958	0.958	0.000	0.000	0.000	0.000
160	A	2509	LEU	0	0.009	0.009	16.588	0.843	0.843	0.000	0.000	0.000	0.000
161	A	2510	ARG	1	0.856	0.934	16.370	-15.216	-15.216	0.000	0.000	0.000	0.000
162	A	2511	TRP	0	0.002	-0.028	12.434	1.357	1.357	0.000	0.000	0.000	0.000
163	A	2512	PHE	0	0.012	0.007	12.216	1.931	1.931	0.000	0.000	0.000	0.000
164	A	2513	GLN	0	0.028	0.016	14.393	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	2514	GLU	-1	-0.820	-0.880	9.451	28.155	28.155	0.000	0.000	0.000	0.000
166	A	2515	TRP	0	-0.070	-0.055	9.216	1.862	1.862	0.000	0.000	0.000	0.000
167	A	2516	THR	0	0.012	-0.005	10.596	1.701	1.701	0.000	0.000	0.000	0.000
168	A	2517	GLU	-1	-0.676	-0.796	12.871	20.468	20.468	0.000	0.000	0.000	0.000
169	A	2518	ASN	0	-0.084	-0.040	7.809	0.987	0.987	0.000	0.000	0.000	0.000
170	A	2519	PHE	0	-0.032	-0.004	9.116	2.685	2.685	0.000	0.000	0.000	0.000
171	A	2520	CYS	0	0.025	0.005	10.439	-0.086	-0.086	0.000	0.000	0.000	0.000
172	A	2521	THR	0	-0.037	-0.030	10.272	-0.799	-0.799	0.000	0.000	0.000	0.000
173	A	2522	LYS	1	0.801	0.884	5.490	-42.061	-42.061	0.000	0.000	0.000	0.000
174	A	2523	ARG	1	0.860	0.920	9.622	-18.160	-18.160	0.000	0.000	0.000	0.000
175	A	2524	ASN	0	-0.028	-0.025	12.686	-1.527	-1.527	0.000	0.000	0.000	0.000
176	A	2525	GLU	-1	-0.799	-0.874	9.147	33.430	33.430	0.000	0.000	0.000	0.000
177	A	2526	LEU	0	-0.007	-0.010	8.882	-1.019	-1.019	0.000	0.000	0.000	0.000
178	A	2527	TYR	0	-0.058	-0.047	12.922	-1.080	-1.080	0.000	0.000	0.000	0.000
179	A	2528	GLU	-1	-0.842	-0.916	16.370	16.482	16.482	0.000	0.000	0.000	0.000
180	A	2529	ASN	0	-0.076	-0.035	14.223	-0.915	-0.915	0.000	0.000	0.000	0.000
181	A	2530	MET	0	-0.019	-0.014	16.697	-0.568	-0.568	0.000	0.000	0.000	0.000
182	A	2531	VAL	0	0.010	0.011	18.407	-0.841	-0.841	0.000	0.000	0.000	0.000
183	A	2532	THR	0	-0.067	-0.057	19.458	-0.586	-0.586	0.000	0.000	0.000	0.000
184	A	2533	ALA	0	-0.020	0.012	19.544	-0.481	-0.481	0.000	0.000	0.000	0.000
185	A	2534	CYS	0	-0.119	-0.057	20.565	0.321	0.321	0.000	0.000	0.000	0.000
186	A	2535	ASN	0	0.092	0.045	24.721	0.053	0.053	0.000	0.000	0.000	0.000
187	A	2536	SER	0	-0.025	-0.023	27.310	-0.490	-0.490	0.000	0.000	0.000	0.000
188	A	2537	ALA	0	-0.086	-0.051	26.845	-0.103	-0.103	0.000	0.000	0.000	0.000
189	A	2538	LYS	1	0.998	1.019	28.968	-8.903	-8.903	0.000	0.000	0.000	0.000
190	A	2539	CYS	0	-0.010	0.018	24.815	-1.005	-1.005	0.000	0.000	0.000	0.000
191	A	2547	ASP	-1	-0.898	-0.949	26.955	11.525	11.525	0.000	0.000	0.000	0.000
192	A	2548	LYS	1	0.874	0.922	27.101	-10.774	-10.774	0.000	0.000	0.000	0.000
193	A	2549	LYS	1	0.903	0.960	26.271	-11.328	-11.328	0.000	0.000	0.000	0.000
194	A	2550	GLU	-1	-0.813	-0.910	21.492	13.016	13.016	0.000	0.000	0.000	0.000
195	A	2552	THR	0	0.067	0.012	20.076	0.847	0.847	0.000	0.000	0.000	0.000
196	A	2553	GLU	-1	-0.887	-0.933	14.666	22.178	22.178	0.000	0.000	0.000	0.000
197	A	2554	ALA	0	0.106	0.047	15.286	1.332	1.332	0.000	0.000	0.000	0.000
198	A	2555	CYS	0	-0.040	-0.010	15.337	1.237	1.237	0.000	0.000	0.000	0.000
199	A	2556	LYS	1	0.914	0.971	15.039	-15.952	-15.952	0.000	0.000	0.000	0.000
200	A	2557	ASN	0	-0.036	-0.016	11.069	3.065	3.065	0.000	0.000	0.000	0.000
201	A	2558	TYR	0	0.034	0.012	11.015	2.689	2.689	0.000	0.000	0.000	0.000
202	A	2559	SER	0	-0.003	-0.004	12.753	0.841	0.841	0.000	0.000	0.000	0.000
203	A	2560	ASN	0	-0.010	-0.012	8.599	-0.587	-0.587	0.000	0.000	0.000	0.000
204	A	2561	PHE	0	0.026	0.017	6.940	1.853	1.853	0.000	0.000	0.000	0.000
205	A	2562	ILE	0	0.028	0.016	9.289	0.986	0.986	0.000	0.000	0.000	0.000
206	A	2563	LEU	0	-0.009	-0.013	12.333	-0.462	-0.462	0.000	0.000	0.000	0.000
207	A	2564	ILE	0	-0.042	-0.030	6.107	-1.480	-1.480	0.000	0.000	0.000	0.000
208	A	2565	LYS	1	0.867	0.933	6.400	-43.293	-43.293	0.000	0.000	0.000	0.000
209	A	2566	LYS	1	0.920	0.967	9.946	-19.637	-19.637	0.000	0.000	0.000	0.000
210	A	2567	LYS	1	0.834	0.934	10.640	-27.721	-27.721	0.000	0.000	0.000	0.000
211	A	2568	GLU	-1	-0.774	-0.875	7.160	39.898	39.898	0.000	0.000	0.000	0.000
212	A	2569	TYR	0	0.043	0.023	12.000	-1.385	-1.385	0.000	0.000	0.000	0.000
213	A	2570	GLN	0	-0.010	-0.004	14.659	-1.332	-1.332	0.000	0.000	0.000	0.000
214	A	2571	SER	0	-0.017	-0.003	14.558	-1.680	-1.680	0.000	0.000	0.000	0.000
215	A	2572	LEU	0	0.033	0.019	11.767	-1.031	-1.031	0.000	0.000	0.000	0.000
216	A	2573	ASN	0	0.009	0.004	16.273	-0.972	-0.972	0.000	0.000	0.000	0.000
217	A	2574	SER	0	-0.040	-0.023	19.424	-0.928	-0.928	0.000	0.000	0.000	0.000
218	A	2575	GLN	0	-0.018	0.007	18.927	-1.099	-1.099	0.000	0.000	0.000	0.000
219	A	2576	TYR	0	-0.033	-0.033	20.034	-0.443	-0.443	0.000	0.000	0.000	0.000
220	A	2577	ASP	-1	-0.818	-0.913	21.693	12.624	12.624	0.000	0.000	0.000	0.000
221	A	2578	MET	0	-0.068	-0.016	23.479	-0.535	-0.535	0.000	0.000	0.000	0.000
222	A	2579	ASN	0	0.012	0.003	23.993	-0.880	-0.880	0.000	0.000	0.000	0.000
223	A	2580	TYR	0	-0.007	-0.011	21.483	-0.406	-0.406	0.000	0.000	0.000	0.000
224	A	2581	LYS	1	0.785	0.888	25.255	-12.598	-12.598	0.000	0.000	0.000	0.000
225	A	2582	GLU	-1	-0.947	-0.970	26.800	9.688	9.688	0.000	0.000	0.000	0.000
226	A	2583	THR	0	-0.043	-0.016	28.895	-0.471	-0.471	0.000	0.000	0.000	0.000
227	A	2584	LYS	1	0.913	0.939	28.736	-10.396	-10.396	0.000	0.000	0.000	0.000
228	A	2585	ALA	0	0.023	0.030	24.804	0.017	0.017	0.000	0.000	0.000	0.000
229	A	2586	GLU	-1	-0.881	-0.959	26.730	11.502	11.502	0.000	0.000	0.000	0.000
230	A	2587	LYS	1	0.905	0.969	29.360	-9.566	-9.566	0.000	0.000	0.000	0.000
231	A	2588	LYS	1	0.835	0.932	26.850	-11.389	-11.389	0.000	0.000	0.000	0.000
232	A	2589	GLU	-1	-0.764	-0.880	26.240	12.867	12.867	0.000	0.000	0.000	0.000
233	A	2590	SER	0	-0.007	-0.016	20.821	0.419	0.419	0.000	0.000	0.000	0.000
234	A	2591	PRO	0	-0.015	-0.023	21.147	0.317	0.317	0.000	0.000	0.000	0.000
235	A	2592	GLU	-1	-0.750	-0.853	22.214	12.392	12.392	0.000	0.000	0.000	0.000
236	A	2593	TYR	0	-0.017	-0.003	21.298	-0.086	-0.086	0.000	0.000	0.000	0.000
237	A	2594	PHE	0	0.006	-0.020	18.343	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	2595	LYS	1	0.797	0.887	20.963	-12.041	-12.041	0.000	0.000	0.000	0.000
239	A	2596	ASP	-1	-0.833	-0.898	23.264	11.223	11.223	0.000	0.000	0.000	0.000
240	A	2597	LYS	1	0.749	0.868	20.300	-14.804	-14.804	0.000	0.000	0.000	0.000
241	A	2598	CYS	0	-0.106	-0.062	16.284	2.049	2.049	0.000	0.000	0.000	0.000
242	A	2599	ASN	0	-0.007	0.004	19.935	0.189	0.189	0.000	0.000	0.000	0.000
243	A	2600	GLY	0	0.067	0.041	21.685	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	2601	GLU	-1	-0.902	-0.959	16.216	16.549	16.549	0.000	0.000	0.000	0.000
245	A	2603	SER	0	-0.007	-0.010	18.433	0.037	0.037	0.000	0.000	0.000	0.000
246	A	2605	LEU	0	0.015	0.001	15.676	0.123	0.123	0.000	0.000	0.000	0.000
247	A	2606	SER	0	-0.042	-0.053	18.749	-0.533	-0.533	0.000	0.000	0.000	0.000
248	A	2607	GLU	-1	-0.857	-0.898	21.426	14.405	14.405	0.000	0.000	0.000	0.000
249	A	2608	TYR	0	-0.035	-0.033	19.119	-0.206	-0.206	0.000	0.000	0.000	0.000
250	A	2609	PHE	0	-0.081	-0.060	16.104	0.465	0.465	0.000	0.000	0.000	0.000
251	A	2610	LYS	1	0.862	0.940	21.319	-12.335	-12.335	0.000	0.000	0.000	0.000
252	A	2611	ASP	-1	-0.935	-0.946	24.261	11.524	11.524	0.000	0.000	0.000	0.000
253	A	2612	GLU	-1	-0.791	-0.877	25.702	11.412	11.412	0.000	0.000	0.000	0.000
254	A	2613	THR	0	-0.009	0.008	21.675	0.457	0.457	0.000	0.000	0.000	0.000
255	A	2614	ARG	1	0.836	0.870	21.397	-12.394	-12.394	0.000	0.000	0.000	0.000
256	A	2615	TRP	0	0.076	0.035	13.389	0.458	0.458	0.000	0.000	0.000	0.000
257	A	2616	LYS	1	0.863	0.922	17.708	-12.233	-12.233	0.000	0.000	0.000	0.000
258	A	2617	ASN	0	-0.016	0.000	20.266	-0.149	-0.149	0.000	0.000	0.000	0.000
259	A	2618	PRO	0	0.066	0.035	16.047	-0.375	-0.375	0.000	0.000	0.000	0.000
260	A	2619	TYR	0	-0.008	-0.014	17.673	0.040	0.040	0.000	0.000	0.000	0.000
261	A	2620	GLU	-1	-0.829	-0.913	20.653	11.959	11.959	0.000	0.000	0.000	0.000
262	A	2621	THR	0	-0.100	-0.042	17.972	0.091	0.091	0.000	0.000	0.000	0.000
263	A	2622	LEU	0	-0.044	0.001	18.837	0.553	0.553	0.000	0.000	0.000	0.000
264	A	2623	ASP	-1	-0.761	-0.863	21.861	14.089	14.089	0.000	0.000	0.000	0.000
265	A	2624	ASP	-1	-0.798	-0.882	24.019	11.733	11.733	0.000	0.000	0.000	0.000
266	A	2625	THR	0	-0.030	-0.049	25.471	0.324	0.324	0.000	0.000	0.000	0.000
267	A	2626	GLU	-1	-0.914	-0.936	28.043	10.385	10.385	0.000	0.000	0.000	0.000
268	A	2627	VAL	0	-0.016	-0.032	22.077	0.041	0.041	0.000	0.000	0.000	0.000
269	A	2628	LYS	1	0.810	0.903	23.534	-12.402	-12.402	0.000	0.000	0.000	0.000
270	A	2629	ASN	0	-0.052	-0.029	24.578	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	2630	ASN	0	-0.006	-0.001	24.488	-0.462	-0.462	0.000	0.000	0.000	0.000
272	A	2632	MET	0	-0.066	-0.021	22.226	0.581	0.581	0.000	0.000	0.000	0.000

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