FMO DATABASE

FMODB ID: 4L32N

Calculation Name: 3UTM-A-Xray372

Preferred Name: Axin-1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UTM

Chain ID: A

ChEMBL ID: CHEMBL4295996

UniProt ID: O35625

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3837386.187666
FMO2-HF: Nuclear repulsion	3713910.215205
FMO2-HF: Total energy	-123475.972461
FMO2-MP2: Total energy	-123832.847049

3D Structure Molmil

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:316:ASP)

Summations of interaction energy for fragment #1(A:316: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.
-201.678	-203.677	29.487	-13.79	-13.697	0.161

Interaction energy analysis for fragmet #1(A:316:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.791 / q_NPA : -0.892

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	318	SER	0	0.058	0.029	2.400	-26.308	-22.630	3.661	-3.003	-4.336	0.033
4	A	319	ALA	0	0.005	-0.002	1.781	-29.085	-32.449	12.683	-4.789	-4.529	0.059
5	A	320	LYS	1	0.903	0.932	1.927	-94.188	-96.501	13.143	-5.998	-4.832	0.069
6	A	321	ALA	0	0.014	0.023	5.474	-7.046	-7.046	0.000	0.000	0.000	0.000
7	A	322	VAL	0	0.012	0.008	6.562	-5.056	-5.056	0.000	0.000	0.000	0.000
8	A	323	LEU	0	-0.005	0.001	6.363	-3.934	-3.934	0.000	0.000	0.000	0.000
9	A	324	THR	0	-0.018	-0.021	9.189	-3.567	-3.567	0.000	0.000	0.000	0.000
10	A	325	GLY	0	-0.014	-0.011	11.144	-2.330	-2.330	0.000	0.000	0.000	0.000
11	A	326	GLU	-1	-0.835	-0.926	12.318	18.570	18.570	0.000	0.000	0.000	0.000
12	A	327	TYR	0	0.009	0.003	11.442	-1.057	-1.057	0.000	0.000	0.000	0.000
13	A	328	LYS	1	0.946	0.975	15.646	-19.729	-19.729	0.000	0.000	0.000	0.000
14	A	329	LYS	1	0.794	0.909	16.383	-19.245	-19.245	0.000	0.000	0.000	0.000
15	A	330	ASP	-1	-0.889	-0.957	18.208	15.642	15.642	0.000	0.000	0.000	0.000
16	A	331	GLU	-1	-0.829	-0.903	19.959	12.287	12.287	0.000	0.000	0.000	0.000
17	A	332	LEU	0	-0.032	-0.012	21.422	-0.790	-0.790	0.000	0.000	0.000	0.000
18	A	333	LEU	0	-0.015	-0.016	21.225	-0.789	-0.789	0.000	0.000	0.000	0.000
19	A	334	GLU	-1	-0.798	-0.893	24.382	10.341	10.341	0.000	0.000	0.000	0.000
20	A	335	ALA	0	-0.022	0.012	25.960	-0.576	-0.576	0.000	0.000	0.000	0.000
21	A	336	ALA	0	0.006	-0.006	27.301	-0.494	-0.494	0.000	0.000	0.000	0.000
22	A	337	ARG	1	0.820	0.903	28.673	-10.794	-10.794	0.000	0.000	0.000	0.000
23	A	338	SER	0	-0.038	-0.031	29.576	-0.515	-0.515	0.000	0.000	0.000	0.000
24	A	339	GLY	0	-0.004	-0.028	31.947	-0.331	-0.331	0.000	0.000	0.000	0.000
25	A	340	ASN	0	-0.035	-0.005	29.794	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	341	GLU	-1	-0.735	-0.878	30.363	9.382	9.382	0.000	0.000	0.000	0.000
27	A	342	GLU	-1	-0.915	-0.952	30.803	9.979	9.979	0.000	0.000	0.000	0.000
28	A	343	LYS	1	0.808	0.892	24.528	-11.947	-11.947	0.000	0.000	0.000	0.000
29	A	344	LEU	0	-0.010	-0.011	26.177	0.516	0.516	0.000	0.000	0.000	0.000
30	A	345	MET	0	-0.002	-0.004	26.250	0.460	0.460	0.000	0.000	0.000	0.000
31	A	346	ALA	0	-0.028	0.007	25.313	0.222	0.222	0.000	0.000	0.000	0.000
32	A	347	LEU	0	-0.053	-0.032	20.715	0.718	0.718	0.000	0.000	0.000	0.000
33	A	348	LEU	0	-0.038	0.002	21.572	0.773	0.773	0.000	0.000	0.000	0.000
34	A	349	THR	0	0.014	0.000	19.761	0.184	0.184	0.000	0.000	0.000	0.000
35	A	350	PRO	0	0.039	-0.010	21.702	0.002	0.002	0.000	0.000	0.000	0.000
36	A	351	LEU	0	-0.013	-0.002	15.432	0.031	0.031	0.000	0.000	0.000	0.000
37	A	352	ASN	0	-0.019	-0.008	18.230	0.106	0.106	0.000	0.000	0.000	0.000
38	A	353	VAL	0	0.052	0.048	19.951	-0.267	-0.267	0.000	0.000	0.000	0.000
39	A	354	ASN	0	-0.012	0.009	22.671	-0.686	-0.686	0.000	0.000	0.000	0.000
40	A	355	CYS	0	-0.066	-0.016	19.184	0.244	0.244	0.000	0.000	0.000	0.000
41	A	356	HIS	1	0.880	0.921	19.837	-14.185	-14.185	0.000	0.000	0.000	0.000
42	A	357	ALA	0	0.058	0.024	19.775	0.810	0.810	0.000	0.000	0.000	0.000
43	A	358	SER	0	0.063	0.032	17.617	0.053	0.053	0.000	0.000	0.000	0.000
44	A	359	ASP	-1	-0.855	-0.908	19.556	14.698	14.698	0.000	0.000	0.000	0.000
45	A	360	GLY	0	-0.002	-0.007	22.544	-0.319	-0.319	0.000	0.000	0.000	0.000
46	A	361	ARG	1	0.843	0.889	26.001	-9.762	-9.762	0.000	0.000	0.000	0.000
47	A	362	LYS	1	0.864	0.949	19.742	-15.271	-15.271	0.000	0.000	0.000	0.000
48	A	363	SER	0	0.002	0.001	24.282	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	364	THR	0	0.044	0.008	24.508	0.469	0.469	0.000	0.000	0.000	0.000
50	A	365	PRO	0	0.073	0.009	23.897	-0.451	-0.451	0.000	0.000	0.000	0.000
51	A	366	LEU	0	0.046	0.031	26.800	-0.422	-0.422	0.000	0.000	0.000	0.000
52	A	367	HIS	0	-0.022	0.009	28.441	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	368	LEU	0	-0.017	-0.002	26.566	-0.389	-0.389	0.000	0.000	0.000	0.000
54	A	369	ALA	0	0.035	0.015	30.741	-0.307	-0.307	0.000	0.000	0.000	0.000
55	A	370	ALA	0	-0.008	-0.003	32.608	-0.345	-0.345	0.000	0.000	0.000	0.000
56	A	371	GLY	0	-0.002	-0.015	34.119	-0.287	-0.287	0.000	0.000	0.000	0.000
57	A	372	TYR	0	-0.031	-0.010	32.419	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	373	ASN	0	-0.006	-0.005	36.042	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	374	ARG	1	0.867	0.965	33.629	-9.122	-9.122	0.000	0.000	0.000	0.000
60	A	375	VAL	0	0.022	0.008	35.795	0.261	0.261	0.000	0.000	0.000	0.000
61	A	376	ARG	1	0.881	0.932	36.051	-8.666	-8.666	0.000	0.000	0.000	0.000
62	A	377	ILE	0	0.039	0.022	30.829	0.133	0.133	0.000	0.000	0.000	0.000
63	A	378	VAL	0	0.010	0.002	32.591	0.255	0.255	0.000	0.000	0.000	0.000
64	A	379	GLN	0	0.004	-0.002	34.164	0.195	0.195	0.000	0.000	0.000	0.000
65	A	380	LEU	0	-0.029	0.002	31.735	0.073	0.073	0.000	0.000	0.000	0.000
66	A	381	LEU	0	0.012	0.002	27.567	0.240	0.240	0.000	0.000	0.000	0.000
67	A	382	LEU	0	-0.020	-0.012	30.327	0.195	0.195	0.000	0.000	0.000	0.000
68	A	383	GLN	0	-0.027	-0.004	32.884	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	384	HIS	0	-0.093	-0.057	28.366	0.019	0.019	0.000	0.000	0.000	0.000
70	A	385	GLY	0	0.022	0.013	27.792	0.505	0.505	0.000	0.000	0.000	0.000
71	A	386	ALA	0	-0.039	-0.020	27.772	0.277	0.277	0.000	0.000	0.000	0.000
72	A	387	ASP	-1	-0.879	-0.945	27.958	10.363	10.363	0.000	0.000	0.000	0.000
73	A	388	VAL	0	-0.015	-0.019	29.658	0.080	0.080	0.000	0.000	0.000	0.000
74	A	389	HIS	0	-0.027	-0.020	32.058	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	390	ALA	0	0.010	0.024	27.395	0.129	0.129	0.000	0.000	0.000	0.000
76	A	391	LYS	1	0.837	0.894	28.521	-9.750	-9.750	0.000	0.000	0.000	0.000
77	A	392	ASP	-1	-0.770	-0.868	27.085	10.894	10.894	0.000	0.000	0.000	0.000
78	A	393	LYS	1	0.950	0.955	24.562	-12.443	-12.443	0.000	0.000	0.000	0.000
79	A	394	GLY	0	-0.012	-0.013	27.416	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	395	GLY	0	0.005	0.011	30.340	-0.371	-0.371	0.000	0.000	0.000	0.000
81	A	396	LEU	0	0.010	0.015	31.982	-0.269	-0.269	0.000	0.000	0.000	0.000
82	A	397	VAL	0	0.025	0.032	31.608	0.396	0.396	0.000	0.000	0.000	0.000
83	A	398	PRO	0	0.033	0.003	31.268	-0.212	-0.212	0.000	0.000	0.000	0.000
84	A	399	LEU	0	0.026	0.017	33.877	-0.148	-0.148	0.000	0.000	0.000	0.000
85	A	400	HIS	0	0.037	0.006	35.902	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	401	ASN	0	-0.011	-0.011	32.781	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	402	ALA	0	0.035	0.018	36.426	-0.114	-0.114	0.000	0.000	0.000	0.000
88	A	403	CYS	0	-0.024	-0.005	38.889	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	404	SER	0	-0.057	-0.048	39.088	-0.195	-0.195	0.000	0.000	0.000	0.000
90	A	405	TYR	0	-0.055	-0.038	37.233	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	406	GLY	0	0.008	0.021	41.694	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	407	HIS	0	-0.023	-0.001	38.958	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	408	TYR	0	-0.003	-0.009	42.611	0.111	0.111	0.000	0.000	0.000	0.000
94	A	409	GLU	-1	-0.857	-0.932	43.031	7.367	7.367	0.000	0.000	0.000	0.000
95	A	410	VAL	0	-0.013	-0.001	37.604	0.100	0.100	0.000	0.000	0.000	0.000
96	A	411	THR	0	-0.012	-0.030	40.064	0.168	0.168	0.000	0.000	0.000	0.000
97	A	412	GLU	-1	-0.839	-0.909	41.813	6.784	6.784	0.000	0.000	0.000	0.000
98	A	413	LEU	0	-0.015	-0.004	38.076	0.027	0.027	0.000	0.000	0.000	0.000
99	A	414	LEU	0	-0.009	-0.017	35.268	0.123	0.123	0.000	0.000	0.000	0.000
100	A	415	LEU	0	0.000	-0.003	38.834	0.099	0.099	0.000	0.000	0.000	0.000
101	A	416	LYS	1	0.900	0.972	40.925	-7.764	-7.764	0.000	0.000	0.000	0.000
102	A	417	HIS	0	-0.077	-0.050	36.933	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	418	GLY	0	0.041	0.023	37.642	0.229	0.229	0.000	0.000	0.000	0.000
104	A	419	ALA	0	-0.039	-0.010	37.700	0.087	0.087	0.000	0.000	0.000	0.000
105	A	420	CYS	0	-0.009	-0.005	37.869	-0.255	-0.255	0.000	0.000	0.000	0.000
106	A	421	VAL	0	0.045	0.018	40.242	0.127	0.127	0.000	0.000	0.000	0.000
107	A	422	ASN	0	0.004	0.002	42.934	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	423	ALA	0	-0.012	0.003	37.288	0.039	0.039	0.000	0.000	0.000	0.000
109	A	424	MET	0	0.022	0.010	38.621	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	425	ASP	-1	-0.863	-0.931	34.934	8.931	8.931	0.000	0.000	0.000	0.000
111	A	426	LEU	0	-0.009	-0.024	30.874	-0.151	-0.151	0.000	0.000	0.000	0.000
112	A	427	TRP	0	-0.063	-0.019	32.954	0.048	0.048	0.000	0.000	0.000	0.000
113	A	428	GLN	0	-0.007	-0.013	38.626	-0.388	-0.388	0.000	0.000	0.000	0.000
114	A	429	PHE	0	0.028	0.015	39.436	-0.271	-0.271	0.000	0.000	0.000	0.000
115	A	430	THR	0	0.036	0.008	39.754	0.197	0.197	0.000	0.000	0.000	0.000
116	A	431	PRO	0	0.003	-0.020	39.665	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	432	LEU	0	0.052	0.023	41.787	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	433	HIS	0	0.014	0.032	43.295	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.810	-0.857	39.605	7.884	7.884	0.000	0.000	0.000	0.000
120	A	435	ALA	0	0.015	0.009	43.062	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	436	ALA	0	0.000	-0.004	45.553	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	437	SER	0	-0.030	-0.018	44.900	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	438	LYS	1	0.824	0.900	40.169	-7.932	-7.932	0.000	0.000	0.000	0.000
124	A	439	ASN	0	0.000	-0.008	46.666	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	440	ARG	1	0.837	0.921	43.067	-7.262	-7.262	0.000	0.000	0.000	0.000
126	A	441	VAL	0	0.030	0.012	48.475	0.039	0.039	0.000	0.000	0.000	0.000
127	A	442	GLU	-1	-0.774	-0.895	50.684	5.988	5.988	0.000	0.000	0.000	0.000
128	A	443	VAL	0	0.018	0.016	44.476	0.019	0.019	0.000	0.000	0.000	0.000
129	A	444	CYS	0	-0.072	-0.025	47.836	0.066	0.066	0.000	0.000	0.000	0.000
130	A	445	SER	0	0.022	-0.019	49.552	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	446	LEU	0	-0.028	0.007	45.711	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	447	LEU	0	0.016	0.000	43.603	0.029	0.029	0.000	0.000	0.000	0.000
133	A	448	LEU	0	-0.017	-0.007	47.638	0.005	0.005	0.000	0.000	0.000	0.000
134	A	449	SER	0	-0.090	-0.043	50.479	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	450	HIS	0	-0.044	-0.028	46.499	0.034	0.034	0.000	0.000	0.000	0.000
136	A	451	GLY	0	-0.001	0.000	47.653	0.119	0.119	0.000	0.000	0.000	0.000
137	A	452	ALA	0	-0.049	-0.025	47.005	0.046	0.046	0.000	0.000	0.000	0.000
138	A	453	ASP	-1	-0.809	-0.898	47.854	6.136	6.136	0.000	0.000	0.000	0.000
139	A	454	PRO	0	-0.035	-0.021	48.806	0.119	0.119	0.000	0.000	0.000	0.000
140	A	455	THR	0	-0.070	-0.070	50.768	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	456	LEU	0	-0.009	0.008	45.675	0.010	0.010	0.000	0.000	0.000	0.000
142	A	457	VAL	0	-0.019	-0.017	47.669	0.034	0.034	0.000	0.000	0.000	0.000
143	A	458	ASN	0	0.007	0.000	43.059	0.031	0.031	0.000	0.000	0.000	0.000
144	A	459	CYS	0	0.009	0.000	41.493	-0.061	-0.061	0.000	0.000	0.000	0.000
145	A	460	HIS	0	-0.068	-0.026	41.801	-0.171	-0.171	0.000	0.000	0.000	0.000
146	A	461	GLY	0	-0.001	0.001	46.179	-0.163	-0.163	0.000	0.000	0.000	0.000
147	A	462	LYS	1	0.897	0.963	47.735	-6.431	-6.431	0.000	0.000	0.000	0.000
148	A	463	SER	0	0.019	0.001	47.758	0.155	0.155	0.000	0.000	0.000	0.000
149	A	464	ALA	0	0.019	-0.005	48.027	0.009	0.009	0.000	0.000	0.000	0.000
150	A	465	VAL	0	0.022	0.001	49.366	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	466	ASP	-1	-0.874	-0.906	51.256	6.013	6.013	0.000	0.000	0.000	0.000
152	A	467	MET	0	-0.068	-0.032	44.978	0.046	0.046	0.000	0.000	0.000	0.000
153	A	468	ALA	0	0.006	0.023	50.249	0.040	0.040	0.000	0.000	0.000	0.000
154	A	469	PRO	0	-0.006	0.004	50.715	-0.121	-0.121	0.000	0.000	0.000	0.000
155	A	470	THR	0	-0.062	-0.042	53.402	-0.067	-0.067	0.000	0.000	0.000	0.000
156	A	471	PRO	0	-0.018	-0.012	56.816	0.044	0.044	0.000	0.000	0.000	0.000
157	A	472	GLU	-1	-0.758	-0.874	59.029	5.465	5.465	0.000	0.000	0.000	0.000
158	A	473	LEU	0	-0.006	0.006	51.473	0.012	0.012	0.000	0.000	0.000	0.000
159	A	474	ARG	1	0.910	0.950	55.409	-5.654	-5.654	0.000	0.000	0.000	0.000
160	A	475	GLU	-1	-0.967	-0.971	56.792	5.112	5.112	0.000	0.000	0.000	0.000
161	A	476	ARG	1	0.795	0.868	55.279	-5.821	-5.821	0.000	0.000	0.000	0.000
162	A	477	LEU	0	0.002	0.002	51.281	0.029	0.029	0.000	0.000	0.000	0.000
163	A	478	THR	0	-0.001	-0.007	55.152	0.022	0.022	0.000	0.000	0.000	0.000
164	A	479	TYR	0	-0.030	-0.013	57.768	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	480	GLU	-1	-0.751	-0.856	55.225	5.800	5.800	0.000	0.000	0.000	0.000
166	A	481	PHE	0	-0.006	0.021	52.493	0.016	0.016	0.000	0.000	0.000	0.000
167	A	482	LYS	1	0.941	0.967	55.684	-5.211	-5.211	0.000	0.000	0.000	0.000
168	A	483	GLY	0	0.017	0.014	59.095	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	484	HIS	0	0.060	0.011	54.468	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	485	SER	0	-0.034	-0.005	55.635	0.034	0.034	0.000	0.000	0.000	0.000
171	A	486	LEU	0	-0.031	-0.006	56.988	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	487	LEU	0	-0.014	-0.007	57.718	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	488	GLN	0	-0.022	-0.019	52.960	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	489	ALA	0	0.016	0.009	56.483	0.004	0.004	0.000	0.000	0.000	0.000
175	A	490	ALA	0	-0.024	-0.012	58.939	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	491	ARG	1	0.858	0.923	54.368	-5.892	-5.892	0.000	0.000	0.000	0.000
177	A	492	GLU	-1	-0.885	-0.923	53.672	6.003	6.003	0.000	0.000	0.000	0.000
178	A	493	ALA	0	-0.034	-0.006	58.167	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	494	ASP	-1	-0.817	-0.902	58.555	5.403	5.403	0.000	0.000	0.000	0.000
180	A	495	LEU	0	0.005	-0.022	61.015	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	496	ALA	0	-0.019	-0.013	62.204	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	497	LYS	1	0.934	0.971	56.307	-5.704	-5.704	0.000	0.000	0.000	0.000
183	A	498	VAL	0	0.027	0.018	61.153	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	499	LYS	1	0.932	0.958	63.537	-4.749	-4.749	0.000	0.000	0.000	0.000
185	A	500	LYS	1	0.963	0.981	59.677	-5.393	-5.393	0.000	0.000	0.000	0.000
186	A	501	THR	0	-0.054	-0.038	60.118	0.024	0.024	0.000	0.000	0.000	0.000
187	A	502	LEU	0	-0.001	0.003	62.895	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	503	ALA	0	-0.033	-0.010	66.072	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	504	LEU	0	-0.059	-0.030	64.832	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	505	GLU	-1	-0.906	-0.932	67.953	4.755	4.755	0.000	0.000	0.000	0.000
191	A	506	ILE	0	0.010	-0.015	70.089	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	507	ILE	0	-0.064	-0.010	73.149	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	508	ASN	0	-0.013	-0.013	75.370	-0.120	-0.120	0.000	0.000	0.000	0.000
194	A	509	PHE	0	0.001	0.004	74.824	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	510	LYS	1	0.836	0.908	76.890	-4.010	-4.010	0.000	0.000	0.000	0.000
196	A	511	GLN	0	0.027	0.013	79.446	0.019	0.019	0.000	0.000	0.000	0.000
197	A	512	PRO	0	0.000	-0.005	78.839	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	513	GLN	0	-0.033	-0.009	81.384	0.022	0.022	0.000	0.000	0.000	0.000
199	A	514	SER	0	0.000	-0.030	85.120	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	515	HIS	0	0.017	0.004	81.279	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	516	GLU	-1	-0.839	-0.885	84.235	3.678	3.678	0.000	0.000	0.000	0.000
202	A	517	THR	0	0.047	0.014	80.788	0.050	0.050	0.000	0.000	0.000	0.000
203	A	518	ALA	0	0.056	0.011	80.154	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	519	LEU	0	0.017	0.015	82.171	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	520	HIS	0	0.047	0.031	84.322	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	521	CYS	0	-0.041	-0.015	84.890	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	522	ALA	0	-0.020	-0.021	84.878	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	523	VAL	0	-0.034	-0.025	86.926	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	524	ALA	0	0.042	0.034	89.962	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	525	SER	0	-0.023	-0.001	89.026	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	526	LEU	0	0.052	0.017	91.179	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	527	HIS	0	-0.003	0.010	89.874	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	528	PRO	0	0.070	0.017	91.071	0.014	0.014	0.000	0.000	0.000	0.000
214	A	529	LYS	1	0.875	0.934	86.798	-3.709	-3.709	0.000	0.000	0.000	0.000
215	A	530	ARG	1	0.865	0.926	87.409	-3.413	-3.413	0.000	0.000	0.000	0.000
216	A	531	LYS	1	0.946	0.979	87.783	-3.611	-3.611	0.000	0.000	0.000	0.000
217	A	532	GLN	0	0.031	0.000	84.886	0.014	0.014	0.000	0.000	0.000	0.000
218	A	533	VAL	0	-0.006	0.001	82.885	0.056	0.056	0.000	0.000	0.000	0.000
219	A	534	ALA	0	0.068	0.028	82.952	0.053	0.053	0.000	0.000	0.000	0.000
220	A	535	GLU	-1	-0.795	-0.910	83.696	3.816	3.816	0.000	0.000	0.000	0.000
221	A	536	LEU	0	-0.069	-0.034	77.200	0.051	0.051	0.000	0.000	0.000	0.000
222	A	537	LEU	0	0.002	0.000	78.953	0.060	0.060	0.000	0.000	0.000	0.000
223	A	538	LEU	0	0.022	0.010	79.029	0.044	0.044	0.000	0.000	0.000	0.000
224	A	539	ARG	1	0.894	0.955	77.773	-4.031	-4.031	0.000	0.000	0.000	0.000
225	A	540	LYS	1	0.896	0.949	72.466	-4.387	-4.387	0.000	0.000	0.000	0.000
226	A	541	GLY	0	0.062	0.040	74.739	0.059	0.059	0.000	0.000	0.000	0.000
227	A	542	ALA	0	-0.034	-0.010	76.561	0.001	0.001	0.000	0.000	0.000	0.000
228	A	543	ASN	0	-0.013	-0.027	79.492	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	544	VAL	0	0.027	0.002	81.240	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	545	ASN	0	-0.045	-0.015	84.479	-0.097	-0.097	0.000	0.000	0.000	0.000
231	A	546	GLU	-1	-0.845	-0.888	81.298	3.975	3.975	0.000	0.000	0.000	0.000
232	A	547	LYS	1	0.823	0.909	84.630	-3.645	-3.645	0.000	0.000	0.000	0.000
233	A	548	ASN	0	-0.002	0.002	85.821	0.038	0.038	0.000	0.000	0.000	0.000
234	A	549	LYS	1	0.982	0.977	87.668	-3.635	-3.635	0.000	0.000	0.000	0.000
235	A	550	ASP	-1	-0.937	-0.955	88.835	3.501	3.501	0.000	0.000	0.000	0.000
236	A	551	PHE	0	-0.045	-0.038	89.339	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	552	MET	0	0.009	0.025	91.219	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	553	THR	0	-0.002	-0.018	89.003	0.050	0.050	0.000	0.000	0.000	0.000
239	A	554	PRO	0	0.024	-0.009	86.604	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	555	LEU	0	0.054	0.029	89.712	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	556	HIS	0	0.005	0.019	92.697	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	557	VAL	0	-0.006	0.005	90.886	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	558	ALA	0	-0.003	-0.002	92.727	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	559	ALA	0	0.023	0.001	94.586	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	560	GLU	-1	-0.749	-0.853	96.424	3.337	3.337	0.000	0.000	0.000	0.000
246	A	561	ARG	1	0.792	0.895	94.989	-3.461	-3.461	0.000	0.000	0.000	0.000
247	A	562	ALA	0	0.039	0.029	98.942	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	563	HIS	0	-0.099	-0.051	93.771	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	564	ASN	0	0.082	0.022	95.394	0.038	0.038	0.000	0.000	0.000	0.000
250	A	565	ASP	-1	-0.804	-0.873	93.115	3.499	3.499	0.000	0.000	0.000	0.000
251	A	566	VAL	0	-0.004	-0.021	89.587	0.036	0.036	0.000	0.000	0.000	0.000
252	A	567	MET	0	-0.024	0.011	91.097	0.034	0.034	0.000	0.000	0.000	0.000
253	A	568	GLU	-1	-0.911	-0.930	92.766	3.515	3.515	0.000	0.000	0.000	0.000
254	A	569	VAL	0	-0.039	-0.019	86.659	0.029	0.029	0.000	0.000	0.000	0.000
255	A	570	LEU	0	-0.012	-0.005	87.465	0.046	0.046	0.000	0.000	0.000	0.000
256	A	571	HIS	0	0.061	0.028	88.863	0.043	0.043	0.000	0.000	0.000	0.000
257	A	572	LYS	1	0.891	0.965	84.208	-3.815	-3.815	0.000	0.000	0.000	0.000
258	A	573	HIS	0	-0.131	-0.068	82.960	0.075	0.075	0.000	0.000	0.000	0.000
259	A	574	GLY	0	0.038	0.025	85.274	0.045	0.045	0.000	0.000	0.000	0.000
260	A	575	ALA	0	-0.050	-0.024	87.615	0.007	0.007	0.000	0.000	0.000	0.000
261	A	576	LYS	1	0.937	0.955	86.498	-3.775	-3.775	0.000	0.000	0.000	0.000
262	A	577	MET	0	0.019	0.017	91.313	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	578	ASN	0	0.038	0.025	94.898	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	579	ALA	0	-0.042	-0.012	91.788	0.001	0.001	0.000	0.000	0.000	0.000
265	A	580	LEU	0	0.011	0.006	93.681	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	581	ASP	-1	-0.745	-0.860	94.013	3.387	3.387	0.000	0.000	0.000	0.000
267	A	582	SER	0	-0.017	-0.017	94.288	-0.025	-0.025	0.000	0.000	0.000	0.000
268	A	583	LEU	0	0.008	0.012	95.822	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	584	GLY	0	0.010	0.004	98.145	-0.041	-0.041	0.000	0.000	0.000	0.000
270	A	585	GLN	0	-0.051	-0.030	98.961	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	586	THR	0	0.060	0.018	97.716	0.047	0.047	0.000	0.000	0.000	0.000
272	A	587	ALA	0	0.018	-0.015	96.040	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	588	LEU	0	0.034	0.019	98.082	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	589	HIS	0	0.034	0.036	101.535	0.001	0.001	0.000	0.000	0.000	0.000
275	A	590	ARG	1	0.801	0.880	97.787	-3.361	-3.361	0.000	0.000	0.000	0.000
276	A	591	ALA	0	0.005	0.001	101.247	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	592	ALA	0	0.004	-0.011	102.806	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	593	LEU	0	-0.017	-0.004	103.967	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	594	ALA	0	-0.040	-0.014	103.752	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	595	GLY	0	-0.011	0.004	105.814	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	596	HIS	0	-0.049	-0.025	102.108	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	597	LEU	0	0.067	0.023	105.218	0.018	0.018	0.000	0.000	0.000	0.000
283	A	598	GLN	0	0.036	0.008	102.849	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	599	THR	0	-0.013	-0.030	99.558	0.010	0.010	0.000	0.000	0.000	0.000
285	A	600	CYS	0	0.020	0.009	101.499	0.025	0.025	0.000	0.000	0.000	0.000
286	A	601	ARG	1	0.959	0.988	103.754	-3.004	-3.004	0.000	0.000	0.000	0.000
287	A	602	LEU	0	-0.052	-0.014	98.820	0.009	0.009	0.000	0.000	0.000	0.000
288	A	603	LEU	0	0.022	0.016	97.220	0.026	0.026	0.000	0.000	0.000	0.000
289	A	604	LEU	0	0.027	0.017	99.950	0.021	0.021	0.000	0.000	0.000	0.000
290	A	605	SER	0	-0.067	-0.033	100.279	0.012	0.012	0.000	0.000	0.000	0.000
291	A	606	TYR	0	-0.034	-0.037	95.939	0.027	0.027	0.000	0.000	0.000	0.000
292	A	607	GLY	0	0.023	0.018	96.827	0.036	0.036	0.000	0.000	0.000	0.000
293	A	608	SER	0	-0.084	-0.057	98.939	0.024	0.024	0.000	0.000	0.000	0.000
294	A	609	ASP	-1	-0.851	-0.911	99.852	3.151	3.151	0.000	0.000	0.000	0.000
295	A	610	PRO	0	-0.010	-0.012	102.095	0.007	0.007	0.000	0.000	0.000	0.000
296	A	611	SER	0	-0.100	-0.065	104.872	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	612	ILE	0	0.002	0.001	99.547	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	613	ILE	0	-0.009	-0.006	103.815	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	614	SER	0	-0.023	-0.003	102.837	0.023	0.023	0.000	0.000	0.000	0.000
300	A	615	LEU	0	0.018	-0.008	99.107	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	616	GLN	0	-0.076	-0.037	103.476	0.008	0.008	0.000	0.000	0.000	0.000
302	A	617	GLY	0	0.004	0.012	106.515	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	618	PHE	0	-0.047	-0.024	107.332	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	619	THR	0	0.039	0.009	106.604	0.032	0.032	0.000	0.000	0.000	0.000
305	A	620	ALA	0	0.040	0.001	105.131	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	621	ALA	0	0.033	0.005	107.053	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	622	GLN	0	0.012	0.020	110.656	0.003	0.003	0.000	0.000	0.000	0.000
308	A	623	MET	0	-0.034	0.000	105.244	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	624	GLY	0	0.026	0.035	110.166	0.008	0.008	0.000	0.000	0.000	0.000
310	A	625	ASN	0	0.007	0.002	111.003	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	626	GLU	-1	-0.866	-0.943	113.764	2.745	2.745	0.000	0.000	0.000	0.000
312	A	627	ALA	0	0.027	0.011	113.169	0.003	0.003	0.000	0.000	0.000	0.000
313	A	628	VAL	0	-0.056	-0.027	108.677	0.018	0.018	0.000	0.000	0.000	0.000
314	A	629	GLN	0	-0.039	-0.036	111.041	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	630	GLN	0	-0.051	-0.015	113.289	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	631	ILE	0	-0.027	-0.016	107.779	0.011	0.011	0.000	0.000	0.000	0.000
317	A	632	LEU	0	-0.018	-0.013	106.598	0.020	0.020	0.000	0.000	0.000	0.000
318	A	633	SER	0	-0.043	-0.002	110.020	0.004	0.004	0.000	0.000	0.000	0.000
319	A	634	GLU	-1	-0.901	-0.926	111.135	2.893	2.893	0.000	0.000	0.000	0.000
320	A	635	SER	0	-0.105	-0.058	106.740	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:316:ASP)