FMO DATABASE

FMODB ID: 5N37Z

Calculation Name: 3UTM-A-Xray372

Preferred Name: Axin-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3842891.113809
FMO2-HF: Nuclear repulsion	3719414.628227
FMO2-HF: Total energy	-123476.485582
FMO2-MP2: Total energy	-123833.298625

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: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.
-215.674	-225.499	44.033	-18.179	-16.028	0.183

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 : -0.735 / q_NPA : -0.858

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	0.007	-0.009	1.742	-46.795	-51.318	23.665	-10.435	-8.707	0.102
4	A	319	ALA	0	0.018	-0.004	1.723	-30.401	-35.660	15.377	-5.565	-4.553	0.059
5	A	320	LYS	1	0.890	0.947	2.509	-83.611	-83.654	4.991	-2.179	-2.768	0.022
6	A	321	ALA	0	0.016	0.024	5.878	-7.633	-7.633	0.000	0.000	0.000	0.000
7	A	322	VAL	0	0.013	0.006	6.478	-5.481	-5.481	0.000	0.000	0.000	0.000
8	A	323	LEU	0	0.002	0.005	7.337	-4.377	-4.377	0.000	0.000	0.000	0.000
9	A	324	THR	0	-0.041	-0.031	9.567	-4.068	-4.068	0.000	0.000	0.000	0.000
10	A	325	GLY	0	-0.013	-0.009	11.010	-2.490	-2.490	0.000	0.000	0.000	0.000
11	A	326	GLU	-1	-0.823	-0.918	12.044	18.972	18.972	0.000	0.000	0.000	0.000
12	A	327	TYR	0	-0.008	-0.017	11.935	-1.176	-1.176	0.000	0.000	0.000	0.000
13	A	328	LYS	1	0.949	0.976	15.514	-20.533	-20.533	0.000	0.000	0.000	0.000
14	A	329	LYS	1	0.771	0.897	16.266	-19.685	-19.685	0.000	0.000	0.000	0.000
15	A	330	ASP	-1	-0.788	-0.902	17.951	15.910	15.910	0.000	0.000	0.000	0.000
16	A	331	GLU	-1	-0.835	-0.898	19.743	12.566	12.566	0.000	0.000	0.000	0.000
17	A	332	LEU	0	-0.027	-0.002	21.099	-0.851	-0.851	0.000	0.000	0.000	0.000
18	A	333	LEU	0	-0.015	-0.014	20.684	-0.784	-0.784	0.000	0.000	0.000	0.000
19	A	334	GLU	-1	-0.805	-0.908	23.985	10.527	10.527	0.000	0.000	0.000	0.000
20	A	335	ALA	0	-0.033	0.009	25.506	-0.606	-0.606	0.000	0.000	0.000	0.000
21	A	336	ALA	0	-0.001	-0.004	26.936	-0.514	-0.514	0.000	0.000	0.000	0.000
22	A	337	ARG	1	0.822	0.909	28.361	-11.001	-11.001	0.000	0.000	0.000	0.000
23	A	338	SER	0	-0.013	-0.024	29.321	-0.527	-0.527	0.000	0.000	0.000	0.000
24	A	339	GLY	0	-0.008	-0.025	31.385	-0.394	-0.394	0.000	0.000	0.000	0.000
25	A	340	ASN	0	-0.030	0.002	29.825	-0.225	-0.225	0.000	0.000	0.000	0.000
26	A	341	GLU	-1	-0.724	-0.852	30.126	9.611	9.611	0.000	0.000	0.000	0.000
27	A	342	GLU	-1	-0.903	-0.943	30.580	10.229	10.229	0.000	0.000	0.000	0.000
28	A	343	LYS	1	0.811	0.889	25.294	-12.102	-12.102	0.000	0.000	0.000	0.000
29	A	344	LEU	0	0.002	-0.009	25.841	0.544	0.544	0.000	0.000	0.000	0.000
30	A	345	MET	0	0.016	0.000	26.055	0.523	0.523	0.000	0.000	0.000	0.000
31	A	346	ALA	0	-0.026	0.008	25.452	0.224	0.224	0.000	0.000	0.000	0.000
32	A	347	LEU	0	-0.057	-0.039	20.440	0.829	0.829	0.000	0.000	0.000	0.000
33	A	348	LEU	0	-0.024	0.012	21.670	0.750	0.750	0.000	0.000	0.000	0.000
34	A	349	THR	0	0.009	-0.005	20.006	0.131	0.131	0.000	0.000	0.000	0.000
35	A	350	PRO	0	0.047	-0.004	21.879	0.049	0.049	0.000	0.000	0.000	0.000
36	A	351	LEU	0	-0.013	0.002	15.730	0.055	0.055	0.000	0.000	0.000	0.000
37	A	352	ASN	0	-0.030	-0.014	18.137	0.315	0.315	0.000	0.000	0.000	0.000
38	A	353	VAL	0	0.046	0.035	19.977	-0.312	-0.312	0.000	0.000	0.000	0.000
39	A	354	ASN	0	-0.011	0.006	22.643	-0.783	-0.783	0.000	0.000	0.000	0.000
40	A	355	CYS	0	-0.078	-0.019	19.013	0.252	0.252	0.000	0.000	0.000	0.000
41	A	356	HIS	1	0.870	0.916	19.636	-14.574	-14.574	0.000	0.000	0.000	0.000
42	A	357	ALA	0	0.050	0.019	19.456	0.891	0.891	0.000	0.000	0.000	0.000
43	A	358	SER	0	0.009	-0.001	17.664	0.279	0.279	0.000	0.000	0.000	0.000
44	A	359	ASP	-1	-0.880	-0.926	19.037	15.180	15.180	0.000	0.000	0.000	0.000
45	A	360	GLY	0	0.002	-0.009	22.182	-0.371	-0.371	0.000	0.000	0.000	0.000
46	A	361	ARG	1	0.826	0.876	25.469	-9.934	-9.934	0.000	0.000	0.000	0.000
47	A	362	LYS	1	0.872	0.944	18.932	-16.094	-16.094	0.000	0.000	0.000	0.000
48	A	363	SER	0	0.007	0.003	23.783	0.111	0.111	0.000	0.000	0.000	0.000
49	A	364	THR	0	0.042	0.009	24.265	0.477	0.477	0.000	0.000	0.000	0.000
50	A	365	PRO	0	0.063	0.011	23.685	-0.437	-0.437	0.000	0.000	0.000	0.000
51	A	366	LEU	0	0.058	0.032	26.521	-0.426	-0.426	0.000	0.000	0.000	0.000
52	A	367	HIS	0	-0.032	0.002	28.229	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	368	LEU	0	-0.033	-0.006	26.014	-0.408	-0.408	0.000	0.000	0.000	0.000
54	A	369	ALA	0	0.030	0.013	30.229	-0.332	-0.332	0.000	0.000	0.000	0.000
55	A	370	ALA	0	0.006	0.000	32.202	-0.355	-0.355	0.000	0.000	0.000	0.000
56	A	371	GLY	0	0.003	-0.012	33.641	-0.300	-0.300	0.000	0.000	0.000	0.000
57	A	372	TYR	0	-0.004	0.005	31.922	-0.165	-0.165	0.000	0.000	0.000	0.000
58	A	373	ASN	0	-0.001	0.001	35.765	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	374	ARG	1	0.831	0.932	33.303	-9.332	-9.332	0.000	0.000	0.000	0.000
60	A	375	VAL	0	0.017	0.006	35.538	0.275	0.275	0.000	0.000	0.000	0.000
61	A	376	ARG	1	0.836	0.890	35.923	-8.807	-8.807	0.000	0.000	0.000	0.000
62	A	377	ILE	0	0.031	0.014	30.496	0.136	0.136	0.000	0.000	0.000	0.000
63	A	378	VAL	0	0.009	-0.002	32.513	0.259	0.259	0.000	0.000	0.000	0.000
64	A	379	GLN	0	0.010	0.008	34.205	0.171	0.171	0.000	0.000	0.000	0.000
65	A	380	LEU	0	0.004	0.012	31.530	0.107	0.107	0.000	0.000	0.000	0.000
66	A	381	LEU	0	-0.009	-0.002	27.417	0.282	0.282	0.000	0.000	0.000	0.000
67	A	382	LEU	0	-0.011	-0.007	30.232	0.209	0.209	0.000	0.000	0.000	0.000
68	A	383	GLN	0	-0.041	-0.010	32.862	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	384	HIS	0	-0.068	-0.045	28.367	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	385	GLY	0	0.015	0.014	27.825	0.504	0.504	0.000	0.000	0.000	0.000
71	A	386	ALA	0	-0.044	-0.019	27.686	0.327	0.327	0.000	0.000	0.000	0.000
72	A	387	ASP	-1	-0.855	-0.939	28.046	10.331	10.331	0.000	0.000	0.000	0.000
73	A	388	VAL	0	-0.013	-0.014	29.837	0.096	0.096	0.000	0.000	0.000	0.000
74	A	389	HIS	0	0.001	-0.008	32.176	-0.249	-0.249	0.000	0.000	0.000	0.000
75	A	390	ALA	0	0.015	0.020	27.314	0.100	0.100	0.000	0.000	0.000	0.000
76	A	391	LYS	1	0.869	0.926	28.783	-9.809	-9.809	0.000	0.000	0.000	0.000
77	A	392	ASP	-1	-0.772	-0.860	26.941	11.099	11.099	0.000	0.000	0.000	0.000
78	A	393	LYS	1	0.938	0.962	24.360	-12.678	-12.678	0.000	0.000	0.000	0.000
79	A	394	GLY	0	0.008	-0.003	26.938	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	395	GLY	0	0.007	0.006	30.136	-0.394	-0.394	0.000	0.000	0.000	0.000
81	A	396	LEU	0	-0.017	0.001	31.842	-0.243	-0.243	0.000	0.000	0.000	0.000
82	A	397	VAL	0	0.017	0.025	31.437	0.427	0.427	0.000	0.000	0.000	0.000
83	A	398	PRO	0	0.022	-0.002	31.087	-0.264	-0.264	0.000	0.000	0.000	0.000
84	A	399	LEU	0	0.042	0.031	33.709	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	400	HIS	0	0.026	0.003	35.796	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	401	ASN	0	0.015	-0.003	32.247	-0.183	-0.183	0.000	0.000	0.000	0.000
87	A	402	ALA	0	0.018	0.013	36.155	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	403	CYS	0	-0.013	0.001	38.751	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	404	SER	0	-0.061	-0.050	38.739	-0.213	-0.213	0.000	0.000	0.000	0.000
90	A	405	TYR	0	-0.047	-0.035	36.744	-0.210	-0.210	0.000	0.000	0.000	0.000
91	A	406	GLY	0	0.013	0.020	41.543	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	407	HIS	0	-0.024	0.003	38.333	-0.298	-0.298	0.000	0.000	0.000	0.000
93	A	408	TYR	0	-0.007	-0.022	42.054	0.133	0.133	0.000	0.000	0.000	0.000
94	A	409	GLU	-1	-0.865	-0.933	42.658	7.518	7.518	0.000	0.000	0.000	0.000
95	A	410	VAL	0	-0.020	0.002	37.195	0.118	0.118	0.000	0.000	0.000	0.000
96	A	411	THR	0	-0.013	-0.028	39.595	0.174	0.174	0.000	0.000	0.000	0.000
97	A	412	GLU	-1	-0.824	-0.903	41.431	6.900	6.900	0.000	0.000	0.000	0.000
98	A	413	LEU	0	-0.022	-0.006	37.940	0.013	0.013	0.000	0.000	0.000	0.000
99	A	414	LEU	0	0.001	-0.004	34.951	0.153	0.153	0.000	0.000	0.000	0.000
100	A	415	LEU	0	0.009	0.006	38.679	0.092	0.092	0.000	0.000	0.000	0.000
101	A	416	LYS	1	0.864	0.937	40.638	-7.918	-7.918	0.000	0.000	0.000	0.000
102	A	417	HIS	0	-0.057	-0.036	36.986	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	418	GLY	0	0.028	0.021	37.701	0.219	0.219	0.000	0.000	0.000	0.000
104	A	419	ALA	0	-0.031	-0.006	37.414	0.077	0.077	0.000	0.000	0.000	0.000
105	A	420	CYS	0	-0.022	-0.021	37.465	-0.286	-0.286	0.000	0.000	0.000	0.000
106	A	421	VAL	0	0.025	0.014	39.748	0.108	0.108	0.000	0.000	0.000	0.000
107	A	422	ASN	0	-0.016	-0.005	42.574	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	423	ALA	0	-0.014	-0.004	37.013	0.032	0.032	0.000	0.000	0.000	0.000
109	A	424	MET	0	0.026	0.014	38.816	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	425	ASP	-1	-0.857	-0.936	34.520	9.116	9.116	0.000	0.000	0.000	0.000
111	A	426	LEU	0	-0.015	-0.021	30.445	-0.170	-0.170	0.000	0.000	0.000	0.000
112	A	427	TRP	0	-0.035	-0.006	32.404	0.052	0.052	0.000	0.000	0.000	0.000
113	A	428	GLN	0	-0.035	-0.025	38.062	-0.408	-0.408	0.000	0.000	0.000	0.000
114	A	429	PHE	0	0.025	0.009	38.874	-0.261	-0.261	0.000	0.000	0.000	0.000
115	A	430	THR	0	0.032	0.010	39.330	0.190	0.190	0.000	0.000	0.000	0.000
116	A	431	PRO	0	0.010	-0.019	39.291	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	432	LEU	0	0.056	0.033	41.490	-0.081	-0.081	0.000	0.000	0.000	0.000
118	A	433	HIS	0	0.021	0.034	43.007	0.014	0.014	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.804	-0.845	39.302	8.062	8.062	0.000	0.000	0.000	0.000
120	A	435	ALA	0	0.016	0.006	42.767	-0.069	-0.069	0.000	0.000	0.000	0.000
121	A	436	ALA	0	-0.008	-0.005	45.379	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	437	SER	0	-0.033	-0.032	44.569	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	438	LYS	1	0.807	0.894	39.811	-8.024	-8.024	0.000	0.000	0.000	0.000
124	A	439	ASN	0	0.002	-0.009	46.118	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	440	ARG	1	0.855	0.940	42.896	-7.368	-7.368	0.000	0.000	0.000	0.000
126	A	441	VAL	0	0.030	0.008	47.973	0.047	0.047	0.000	0.000	0.000	0.000
127	A	442	GLU	-1	-0.761	-0.879	50.787	6.066	6.066	0.000	0.000	0.000	0.000
128	A	443	VAL	0	-0.001	0.002	44.190	0.036	0.036	0.000	0.000	0.000	0.000
129	A	444	CYS	0	-0.038	-0.011	47.490	0.087	0.087	0.000	0.000	0.000	0.000
130	A	445	SER	0	0.007	-0.011	49.286	0.008	0.008	0.000	0.000	0.000	0.000
131	A	446	LEU	0	-0.042	0.010	45.126	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	447	LEU	0	0.010	-0.005	43.240	0.045	0.045	0.000	0.000	0.000	0.000
133	A	448	LEU	0	-0.018	-0.015	47.231	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	449	SER	0	-0.051	-0.031	50.605	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	450	HIS	0	-0.056	-0.031	46.354	0.021	0.021	0.000	0.000	0.000	0.000
136	A	451	GLY	0	-0.004	0.004	47.535	0.112	0.112	0.000	0.000	0.000	0.000
137	A	452	ALA	0	-0.047	-0.026	46.708	0.064	0.064	0.000	0.000	0.000	0.000
138	A	453	ASP	-1	-0.809	-0.889	47.811	6.170	6.170	0.000	0.000	0.000	0.000
139	A	454	PRO	0	-0.015	-0.016	48.645	0.127	0.127	0.000	0.000	0.000	0.000
140	A	455	THR	0	-0.065	-0.073	50.690	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	456	LEU	0	0.004	0.008	45.432	0.008	0.008	0.000	0.000	0.000	0.000
142	A	457	VAL	0	-0.019	-0.013	47.344	0.048	0.048	0.000	0.000	0.000	0.000
143	A	458	ASN	0	0.004	0.003	42.582	0.030	0.030	0.000	0.000	0.000	0.000
144	A	459	CYS	0	0.010	-0.008	40.987	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	460	HIS	0	-0.046	-0.008	41.434	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	461	GLY	0	0.025	0.018	45.741	-0.175	-0.175	0.000	0.000	0.000	0.000
147	A	462	LYS	1	0.768	0.879	47.225	-6.532	-6.532	0.000	0.000	0.000	0.000
148	A	463	SER	0	0.024	-0.002	47.405	0.150	0.150	0.000	0.000	0.000	0.000
149	A	464	ALA	0	0.018	-0.002	47.947	0.042	0.042	0.000	0.000	0.000	0.000
150	A	465	VAL	0	0.015	-0.002	49.169	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	466	ASP	-1	-0.850	-0.884	50.607	6.110	6.110	0.000	0.000	0.000	0.000
152	A	467	MET	0	-0.041	-0.014	44.662	0.057	0.057	0.000	0.000	0.000	0.000
153	A	468	ALA	0	0.020	0.024	49.838	0.059	0.059	0.000	0.000	0.000	0.000
154	A	469	PRO	0	0.001	0.020	50.320	-0.137	-0.137	0.000	0.000	0.000	0.000
155	A	470	THR	0	-0.041	-0.036	53.031	-0.079	-0.079	0.000	0.000	0.000	0.000
156	A	471	PRO	0	-0.008	-0.009	56.324	0.045	0.045	0.000	0.000	0.000	0.000
157	A	472	GLU	-1	-0.749	-0.869	58.470	5.552	5.552	0.000	0.000	0.000	0.000
158	A	473	LEU	0	-0.013	0.008	50.977	0.020	0.020	0.000	0.000	0.000	0.000
159	A	474	ARG	1	0.865	0.927	54.846	-5.728	-5.728	0.000	0.000	0.000	0.000
160	A	475	GLU	-1	-0.953	-0.964	56.359	5.171	5.171	0.000	0.000	0.000	0.000
161	A	476	ARG	1	0.786	0.856	54.764	-5.894	-5.894	0.000	0.000	0.000	0.000
162	A	477	LEU	0	0.013	-0.002	50.852	0.034	0.034	0.000	0.000	0.000	0.000
163	A	478	THR	0	-0.021	-0.019	54.814	0.032	0.032	0.000	0.000	0.000	0.000
164	A	479	TYR	0	-0.047	-0.027	57.544	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	480	GLU	-1	-0.747	-0.854	54.958	5.919	5.919	0.000	0.000	0.000	0.000
166	A	481	PHE	0	-0.003	0.017	52.359	0.002	0.002	0.000	0.000	0.000	0.000
167	A	482	LYS	1	0.944	0.970	55.518	-5.227	-5.227	0.000	0.000	0.000	0.000
168	A	483	GLY	0	0.031	0.024	59.043	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	484	HIS	0	0.016	-0.005	54.139	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	485	SER	0	0.023	0.030	55.156	0.016	0.016	0.000	0.000	0.000	0.000
171	A	486	LEU	0	-0.042	-0.017	56.316	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	487	LEU	0	-0.006	-0.015	57.724	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	488	GLN	0	-0.050	-0.028	52.568	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	489	ALA	0	0.031	0.016	56.057	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	490	ALA	0	-0.048	-0.030	58.446	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	491	ARG	1	0.861	0.927	53.659	-6.000	-6.000	0.000	0.000	0.000	0.000
177	A	492	GLU	-1	-0.858	-0.917	53.431	6.073	6.073	0.000	0.000	0.000	0.000
178	A	493	ALA	0	-0.033	-0.002	57.724	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	494	ASP	-1	-0.786	-0.881	58.713	5.394	5.394	0.000	0.000	0.000	0.000
180	A	495	LEU	0	0.006	-0.018	60.907	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	496	ALA	0	-0.031	-0.012	62.139	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	497	LYS	1	0.878	0.932	55.991	-5.754	-5.754	0.000	0.000	0.000	0.000
183	A	498	VAL	0	0.033	0.016	60.774	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	499	LYS	1	0.935	0.966	63.034	-4.786	-4.786	0.000	0.000	0.000	0.000
185	A	500	LYS	1	0.952	0.976	59.342	-5.456	-5.456	0.000	0.000	0.000	0.000
186	A	501	THR	0	-0.048	-0.037	59.540	0.036	0.036	0.000	0.000	0.000	0.000
187	A	502	LEU	0	0.009	0.008	62.463	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	503	ALA	0	-0.034	-0.010	65.730	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	504	LEU	0	-0.049	-0.026	64.427	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	505	GLU	-1	-0.914	-0.948	67.289	4.812	4.812	0.000	0.000	0.000	0.000
191	A	506	ILE	0	0.002	-0.011	69.898	-0.077	-0.077	0.000	0.000	0.000	0.000
192	A	507	ILE	0	-0.058	-0.012	72.855	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	508	ASN	0	-0.029	-0.020	75.022	-0.130	-0.130	0.000	0.000	0.000	0.000
194	A	509	PHE	0	-0.003	0.008	74.729	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	510	LYS	1	0.836	0.899	76.731	-4.046	-4.046	0.000	0.000	0.000	0.000
196	A	511	GLN	0	0.042	0.028	79.387	0.027	0.027	0.000	0.000	0.000	0.000
197	A	512	PRO	0	-0.001	-0.005	78.669	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	513	GLN	0	-0.008	0.003	81.246	0.028	0.028	0.000	0.000	0.000	0.000
199	A	514	SER	0	0.001	-0.036	85.015	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	515	HIS	0	-0.003	-0.006	80.913	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	516	GLU	-1	-0.855	-0.887	84.100	3.702	3.702	0.000	0.000	0.000	0.000
202	A	517	THR	0	0.036	0.001	80.762	0.043	0.043	0.000	0.000	0.000	0.000
203	A	518	ALA	0	0.061	0.025	79.575	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	519	LEU	0	0.015	0.011	81.645	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	520	HIS	0	0.026	0.019	83.845	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	521	CYS	0	-0.019	-0.013	84.413	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	522	ALA	0	-0.029	-0.017	84.431	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	523	VAL	0	-0.030	-0.026	86.474	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	524	ALA	0	0.041	0.029	89.470	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	525	SER	0	-0.026	0.009	88.795	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	526	LEU	0	0.058	0.018	90.935	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	527	HIS	0	0.029	0.026	89.480	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	528	PRO	0	0.054	0.020	91.220	0.017	0.017	0.000	0.000	0.000	0.000
214	A	529	LYS	1	0.863	0.911	86.620	-3.718	-3.718	0.000	0.000	0.000	0.000
215	A	530	ARG	1	0.833	0.908	87.311	-3.444	-3.444	0.000	0.000	0.000	0.000
216	A	531	LYS	1	0.890	0.953	87.386	-3.629	-3.629	0.000	0.000	0.000	0.000
217	A	532	GLN	0	0.041	0.006	84.730	0.010	0.010	0.000	0.000	0.000	0.000
218	A	533	VAL	0	0.007	0.008	82.407	0.057	0.057	0.000	0.000	0.000	0.000
219	A	534	ALA	0	0.070	0.030	82.587	0.055	0.055	0.000	0.000	0.000	0.000
220	A	535	GLU	-1	-0.788	-0.898	83.273	3.868	3.868	0.000	0.000	0.000	0.000
221	A	536	LEU	0	-0.065	-0.022	77.001	0.050	0.050	0.000	0.000	0.000	0.000
222	A	537	LEU	0	0.014	-0.001	78.589	0.059	0.059	0.000	0.000	0.000	0.000
223	A	538	LEU	0	0.012	0.008	78.745	0.046	0.046	0.000	0.000	0.000	0.000
224	A	539	ARG	1	0.873	0.925	77.755	-4.051	-4.051	0.000	0.000	0.000	0.000
225	A	540	LYS	1	0.910	0.960	72.217	-4.423	-4.423	0.000	0.000	0.000	0.000
226	A	541	GLY	0	0.048	0.036	74.524	0.061	0.061	0.000	0.000	0.000	0.000
227	A	542	ALA	0	-0.022	0.000	76.523	0.004	0.004	0.000	0.000	0.000	0.000
228	A	543	ASN	0	-0.003	-0.027	79.195	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	544	VAL	0	0.018	0.000	81.123	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	545	ASN	0	-0.075	-0.036	84.254	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	546	GLU	-1	-0.847	-0.878	81.224	3.990	3.990	0.000	0.000	0.000	0.000
232	A	547	LYS	1	0.806	0.880	84.554	-3.682	-3.682	0.000	0.000	0.000	0.000
233	A	548	ASN	0	-0.031	-0.013	85.364	0.038	0.038	0.000	0.000	0.000	0.000
234	A	549	LYS	1	0.925	0.938	87.359	-3.599	-3.599	0.000	0.000	0.000	0.000
235	A	550	ASP	-1	-0.885	-0.917	88.403	3.542	3.542	0.000	0.000	0.000	0.000
236	A	551	PHE	0	0.015	-0.004	88.844	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	552	MET	0	0.003	0.035	90.996	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	553	THR	0	0.033	-0.006	88.891	0.052	0.052	0.000	0.000	0.000	0.000
239	A	554	PRO	0	0.011	-0.011	86.202	-0.039	-0.039	0.000	0.000	0.000	0.000
240	A	555	LEU	0	0.042	0.019	89.271	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	556	HIS	0	0.008	0.021	92.322	0.000	0.000	0.000	0.000	0.000	0.000
242	A	557	VAL	0	-0.010	0.004	90.688	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	558	ALA	0	0.003	0.007	92.401	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	559	ALA	0	0.027	0.007	94.222	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	560	GLU	-1	-0.740	-0.852	96.224	3.360	3.360	0.000	0.000	0.000	0.000
246	A	561	ARG	1	0.784	0.879	94.849	-3.477	-3.477	0.000	0.000	0.000	0.000
247	A	562	ALA	0	0.051	0.035	98.726	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	563	HIS	0	-0.068	-0.024	93.487	-0.027	-0.027	0.000	0.000	0.000	0.000
249	A	564	ASN	0	0.064	0.012	94.866	0.044	0.044	0.000	0.000	0.000	0.000
250	A	565	ASP	-1	-0.803	-0.872	92.851	3.530	3.530	0.000	0.000	0.000	0.000
251	A	566	VAL	0	-0.007	-0.015	89.204	0.046	0.046	0.000	0.000	0.000	0.000
252	A	567	MET	0	-0.025	0.008	90.799	0.032	0.032	0.000	0.000	0.000	0.000
253	A	568	GLU	-1	-0.861	-0.899	91.713	3.587	3.587	0.000	0.000	0.000	0.000
254	A	569	VAL	0	-0.049	-0.022	86.300	0.027	0.027	0.000	0.000	0.000	0.000
255	A	570	LEU	0	-0.004	-0.003	87.026	0.050	0.050	0.000	0.000	0.000	0.000
256	A	571	HIS	0	0.058	0.025	88.521	0.050	0.050	0.000	0.000	0.000	0.000
257	A	572	LYS	1	0.825	0.916	84.966	-3.825	-3.825	0.000	0.000	0.000	0.000
258	A	573	HIS	0	-0.064	-0.031	83.082	0.070	0.070	0.000	0.000	0.000	0.000
259	A	574	GLY	0	0.039	0.029	84.874	0.045	0.045	0.000	0.000	0.000	0.000
260	A	575	ALA	0	-0.029	-0.011	87.405	0.011	0.011	0.000	0.000	0.000	0.000
261	A	576	LYS	1	0.940	0.958	86.160	-3.814	-3.814	0.000	0.000	0.000	0.000
262	A	577	MET	0	0.014	0.019	91.284	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	578	ASN	0	0.043	0.031	94.930	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	579	ALA	0	-0.036	-0.014	91.573	0.001	0.001	0.000	0.000	0.000	0.000
265	A	580	LEU	0	-0.003	0.003	93.488	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	581	ASP	-1	-0.743	-0.852	93.512	3.413	3.413	0.000	0.000	0.000	0.000
267	A	582	SER	0	-0.035	-0.040	94.150	-0.024	-0.024	0.000	0.000	0.000	0.000
268	A	583	LEU	0	-0.009	0.009	95.667	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	584	GLY	0	0.016	0.008	97.941	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	585	GLN	0	-0.041	-0.032	98.847	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	586	THR	0	0.059	0.013	97.445	0.049	0.049	0.000	0.000	0.000	0.000
272	A	587	ALA	0	0.018	-0.008	95.707	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	588	LEU	0	0.021	0.014	97.718	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	589	HIS	0	0.039	0.040	101.249	0.001	0.001	0.000	0.000	0.000	0.000
275	A	590	ARG	1	0.813	0.888	97.515	-3.381	-3.381	0.000	0.000	0.000	0.000
276	A	591	ALA	0	-0.019	-0.008	100.795	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	592	ALA	0	0.019	-0.010	102.384	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	593	LEU	0	-0.018	-0.003	103.732	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	594	ALA	0	-0.036	-0.012	103.358	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	595	GLY	0	-0.006	0.004	105.431	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	596	HIS	0	-0.026	-0.022	101.816	-0.038	-0.038	0.000	0.000	0.000	0.000
282	A	597	LEU	0	0.046	0.017	104.876	0.024	0.024	0.000	0.000	0.000	0.000
283	A	598	GLN	0	0.041	0.016	102.999	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	599	THR	0	-0.014	-0.030	99.422	0.012	0.012	0.000	0.000	0.000	0.000
285	A	600	CYS	0	0.005	0.002	101.356	0.026	0.026	0.000	0.000	0.000	0.000
286	A	601	ARG	1	0.963	0.985	103.431	-3.014	-3.014	0.000	0.000	0.000	0.000
287	A	602	LEU	0	-0.058	-0.010	98.640	0.013	0.013	0.000	0.000	0.000	0.000
288	A	603	LEU	0	0.031	0.016	96.919	0.027	0.027	0.000	0.000	0.000	0.000
289	A	604	LEU	0	0.030	0.019	99.521	0.023	0.023	0.000	0.000	0.000	0.000
290	A	605	SER	0	-0.071	-0.042	100.032	0.018	0.018	0.000	0.000	0.000	0.000
291	A	606	TYR	0	-0.029	-0.039	95.634	0.029	0.029	0.000	0.000	0.000	0.000
292	A	607	GLY	0	0.010	0.006	96.244	0.041	0.041	0.000	0.000	0.000	0.000
293	A	608	SER	0	-0.089	-0.054	98.572	0.018	0.018	0.000	0.000	0.000	0.000
294	A	609	ASP	-1	-0.820	-0.895	99.653	3.161	3.161	0.000	0.000	0.000	0.000
295	A	610	PRO	0	-0.006	-0.008	102.020	0.009	0.009	0.000	0.000	0.000	0.000
296	A	611	SER	0	-0.096	-0.074	104.910	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	612	ILE	0	0.014	0.006	99.243	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	613	ILE	0	-0.016	-0.011	103.514	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	614	SER	0	-0.014	0.001	102.391	0.023	0.023	0.000	0.000	0.000	0.000
300	A	615	LEU	0	0.000	-0.022	98.682	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	616	GLN	0	-0.055	-0.026	103.236	0.008	0.008	0.000	0.000	0.000	0.000
302	A	617	GLY	0	-0.002	0.014	106.331	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	618	PHE	0	-0.047	-0.029	107.004	-0.029	-0.029	0.000	0.000	0.000	0.000
304	A	619	THR	0	0.032	0.005	106.278	0.034	0.034	0.000	0.000	0.000	0.000
305	A	620	ALA	0	0.021	-0.003	104.843	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	621	ALA	0	0.018	0.002	106.740	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	622	GLN	0	0.011	0.018	110.452	0.002	0.002	0.000	0.000	0.000	0.000
308	A	623	MET	0	-0.016	0.009	104.961	0.000	0.000	0.000	0.000	0.000	0.000
309	A	624	GLY	0	0.052	0.044	109.488	0.013	0.013	0.000	0.000	0.000	0.000
310	A	625	ASN	0	-0.006	0.001	110.365	-0.039	-0.039	0.000	0.000	0.000	0.000
311	A	626	GLU	-1	-0.866	-0.936	113.210	2.766	2.766	0.000	0.000	0.000	0.000
312	A	627	ALA	0	0.042	0.022	113.102	0.003	0.003	0.000	0.000	0.000	0.000
313	A	628	VAL	0	-0.049	-0.022	108.213	0.020	0.020	0.000	0.000	0.000	0.000
314	A	629	GLN	0	-0.041	-0.031	110.535	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	630	GLN	0	-0.046	-0.015	112.876	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	631	ILE	0	-0.018	0.003	107.511	0.009	0.009	0.000	0.000	0.000	0.000
317	A	632	LEU	0	-0.031	-0.019	106.313	0.022	0.022	0.000	0.000	0.000	0.000
318	A	633	SER	0	-0.084	-0.036	109.684	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	634	GLU	-1	-0.880	-0.922	110.881	2.927	2.927	0.000	0.000	0.000	0.000
320	A	635	SER	0	-0.119	-0.071	106.445	0.055	0.055	0.000	0.000	0.000	0.000

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