FMO DATABASE

FMODB ID: K23Y3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3833175.1121
FMO2-HF: Nuclear repulsion	3709700.525683
FMO2-HF: Total energy	-123474.586417
FMO2-MP2: Total energy	-123831.395139

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.
-156.389	-145.37	5.774	-7.742	-9.05	0.096

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 : -0.852 / q_NPA : -0.946

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	0.050	0.023	2.560	-22.877	-18.152	1.870	-3.009	-3.585	0.034
4	A	319	ALA	0	0.023	0.018	2.192	-26.240	-22.335	3.399	-3.456	-3.848	0.050
5	A	320	LYS	1	0.961	0.981	2.911	-59.893	-57.504	0.505	-1.277	-1.617	0.012
6	A	321	ALA	0	0.009	0.025	5.438	-6.180	-6.180	0.000	0.000	0.000	0.000
7	A	322	VAL	0	0.011	0.010	6.963	-4.391	-4.391	0.000	0.000	0.000	0.000
8	A	323	LEU	0	0.000	0.003	6.591	-3.640	-3.640	0.000	0.000	0.000	0.000
9	A	324	THR	0	-0.025	-0.027	9.118	-3.242	-3.242	0.000	0.000	0.000	0.000
10	A	325	GLY	0	-0.012	-0.011	11.431	-2.186	-2.186	0.000	0.000	0.000	0.000
11	A	326	GLU	-1	-0.884	-0.958	12.417	19.677	19.677	0.000	0.000	0.000	0.000
12	A	327	TYR	0	0.024	0.017	11.778	-1.000	-1.000	0.000	0.000	0.000	0.000
13	A	328	LYS	1	0.938	0.970	15.616	-19.056	-19.056	0.000	0.000	0.000	0.000
14	A	329	LYS	1	0.829	0.922	16.697	-18.857	-18.857	0.000	0.000	0.000	0.000
15	A	330	ASP	-1	-0.904	-0.956	18.204	15.376	15.376	0.000	0.000	0.000	0.000
16	A	331	GLU	-1	-0.928	-0.974	19.920	12.569	12.569	0.000	0.000	0.000	0.000
17	A	332	LEU	0	-0.045	-0.022	21.568	-0.773	-0.773	0.000	0.000	0.000	0.000
18	A	333	LEU	0	-0.029	-0.021	21.433	-0.743	-0.743	0.000	0.000	0.000	0.000
19	A	334	GLU	-1	-0.855	-0.930	24.333	10.330	10.330	0.000	0.000	0.000	0.000
20	A	335	ALA	0	-0.025	0.003	25.928	-0.555	-0.555	0.000	0.000	0.000	0.000
21	A	336	ALA	0	-0.001	-0.005	27.499	-0.480	-0.480	0.000	0.000	0.000	0.000
22	A	337	ARG	1	0.894	0.949	28.775	-10.535	-10.535	0.000	0.000	0.000	0.000
23	A	338	SER	0	-0.048	-0.037	29.560	-0.496	-0.496	0.000	0.000	0.000	0.000
24	A	339	GLY	0	-0.010	-0.026	32.017	-0.323	-0.323	0.000	0.000	0.000	0.000
25	A	340	ASN	0	-0.024	-0.002	29.722	-0.279	-0.279	0.000	0.000	0.000	0.000
26	A	341	GLU	-1	-0.810	-0.936	30.350	9.256	9.256	0.000	0.000	0.000	0.000
27	A	342	GLU	-1	-0.915	-0.951	30.903	9.785	9.785	0.000	0.000	0.000	0.000
28	A	343	LYS	1	0.902	0.959	23.795	-11.956	-11.956	0.000	0.000	0.000	0.000
29	A	344	LEU	0	-0.001	-0.007	26.165	0.503	0.503	0.000	0.000	0.000	0.000
30	A	345	MET	0	0.007	-0.003	26.660	0.468	0.468	0.000	0.000	0.000	0.000
31	A	346	ALA	0	-0.028	0.008	25.203	0.214	0.214	0.000	0.000	0.000	0.000
32	A	347	LEU	0	-0.065	-0.036	20.744	0.686	0.686	0.000	0.000	0.000	0.000
33	A	348	LEU	0	-0.023	0.014	21.974	0.748	0.748	0.000	0.000	0.000	0.000
34	A	349	THR	0	0.013	0.005	20.063	0.137	0.137	0.000	0.000	0.000	0.000
35	A	350	PRO	0	0.045	-0.007	21.917	0.010	0.010	0.000	0.000	0.000	0.000
36	A	351	LEU	0	-0.014	-0.005	15.584	0.046	0.046	0.000	0.000	0.000	0.000
37	A	352	ASN	0	-0.037	-0.019	18.531	0.028	0.028	0.000	0.000	0.000	0.000
38	A	353	VAL	0	0.060	0.042	20.285	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	354	ASN	0	-0.006	0.012	22.969	-0.725	-0.725	0.000	0.000	0.000	0.000
40	A	355	CYS	0	-0.060	-0.008	19.482	0.282	0.282	0.000	0.000	0.000	0.000
41	A	356	HIS	1	0.890	0.926	20.130	-14.120	-14.120	0.000	0.000	0.000	0.000
42	A	357	ALA	0	0.052	0.020	20.082	0.820	0.820	0.000	0.000	0.000	0.000
43	A	358	SER	0	0.048	0.018	16.841	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	359	ASP	-1	-0.874	-0.926	19.549	14.550	14.550	0.000	0.000	0.000	0.000
45	A	360	GLY	0	-0.013	-0.012	22.512	-0.332	-0.332	0.000	0.000	0.000	0.000
46	A	361	ARG	1	0.900	0.940	26.041	-9.609	-9.609	0.000	0.000	0.000	0.000
47	A	362	LYS	1	0.925	0.993	20.664	-14.710	-14.710	0.000	0.000	0.000	0.000
48	A	363	SER	0	0.001	-0.002	24.548	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	364	THR	0	0.039	0.008	24.819	0.455	0.455	0.000	0.000	0.000	0.000
50	A	365	PRO	0	0.080	0.012	24.215	-0.443	-0.443	0.000	0.000	0.000	0.000
51	A	366	LEU	0	0.046	0.034	27.152	-0.408	-0.408	0.000	0.000	0.000	0.000
52	A	367	HIS	0	-0.035	-0.002	28.998	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	368	LEU	0	-0.032	-0.013	26.699	-0.395	-0.395	0.000	0.000	0.000	0.000
54	A	369	ALA	0	0.048	0.021	31.043	-0.300	-0.300	0.000	0.000	0.000	0.000
55	A	370	ALA	0	-0.002	0.001	32.977	-0.335	-0.335	0.000	0.000	0.000	0.000
56	A	371	GLY	0	-0.018	-0.023	34.458	-0.281	-0.281	0.000	0.000	0.000	0.000
57	A	372	TYR	0	-0.063	-0.032	32.210	-0.234	-0.234	0.000	0.000	0.000	0.000
58	A	373	ASN	0	-0.005	-0.006	36.169	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	374	ARG	1	0.884	0.977	33.660	-9.002	-9.002	0.000	0.000	0.000	0.000
60	A	375	VAL	0	0.045	0.017	36.176	0.261	0.261	0.000	0.000	0.000	0.000
61	A	376	ARG	1	0.950	0.975	36.462	-8.456	-8.456	0.000	0.000	0.000	0.000
62	A	377	ILE	0	0.024	0.020	31.199	0.129	0.129	0.000	0.000	0.000	0.000
63	A	378	VAL	0	0.010	0.002	32.962	0.250	0.250	0.000	0.000	0.000	0.000
64	A	379	GLN	0	-0.007	-0.002	34.508	0.166	0.166	0.000	0.000	0.000	0.000
65	A	380	LEU	0	-0.026	0.003	32.206	0.059	0.059	0.000	0.000	0.000	0.000
66	A	381	LEU	0	0.008	-0.003	27.966	0.233	0.233	0.000	0.000	0.000	0.000
67	A	382	LEU	0	-0.023	-0.011	30.651	0.203	0.203	0.000	0.000	0.000	0.000
68	A	383	GLN	0	-0.020	-0.002	33.187	0.088	0.088	0.000	0.000	0.000	0.000
69	A	384	HIS	0	-0.083	-0.042	28.638	0.052	0.052	0.000	0.000	0.000	0.000
70	A	385	GLY	0	0.019	0.008	28.103	0.491	0.491	0.000	0.000	0.000	0.000
71	A	386	ALA	0	-0.049	-0.018	28.059	0.274	0.274	0.000	0.000	0.000	0.000
72	A	387	ASP	-1	-0.885	-0.948	28.193	10.339	10.339	0.000	0.000	0.000	0.000
73	A	388	VAL	0	-0.012	-0.020	29.911	0.078	0.078	0.000	0.000	0.000	0.000
74	A	389	HIS	0	-0.029	-0.015	32.290	-0.160	-0.160	0.000	0.000	0.000	0.000
75	A	390	ALA	0	0.001	0.013	27.657	0.134	0.134	0.000	0.000	0.000	0.000
76	A	391	LYS	1	0.965	0.974	28.727	-9.837	-9.837	0.000	0.000	0.000	0.000
77	A	392	ASP	-1	-0.785	-0.901	27.315	10.902	10.902	0.000	0.000	0.000	0.000
78	A	393	LYS	1	0.923	0.943	23.705	-12.843	-12.843	0.000	0.000	0.000	0.000
79	A	394	GLY	0	-0.038	-0.022	27.610	-0.089	-0.089	0.000	0.000	0.000	0.000
80	A	395	GLY	0	0.010	0.001	30.545	-0.358	-0.358	0.000	0.000	0.000	0.000
81	A	396	LEU	0	-0.023	-0.006	32.168	-0.259	-0.259	0.000	0.000	0.000	0.000
82	A	397	VAL	0	0.019	0.033	31.843	0.398	0.398	0.000	0.000	0.000	0.000
83	A	398	PRO	0	0.036	0.005	31.591	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	399	LEU	0	0.029	0.017	34.165	-0.151	-0.151	0.000	0.000	0.000	0.000
85	A	400	HIS	0	0.035	0.005	36.115	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	401	ASN	0	0.012	-0.002	32.816	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	402	ALA	0	0.024	0.013	36.731	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	403	CYS	0	-0.020	0.001	39.210	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	404	SER	0	-0.012	-0.023	39.402	-0.195	-0.195	0.000	0.000	0.000	0.000
90	A	405	TYR	0	-0.066	-0.046	37.193	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	406	GLY	0	0.007	0.019	41.896	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	407	HIS	0	-0.012	0.008	39.280	-0.256	-0.256	0.000	0.000	0.000	0.000
93	A	408	TYR	0	0.044	0.021	42.948	0.122	0.122	0.000	0.000	0.000	0.000
94	A	409	GLU	-1	-0.855	-0.933	43.542	7.306	7.306	0.000	0.000	0.000	0.000
95	A	410	VAL	0	-0.004	0.003	38.002	0.098	0.098	0.000	0.000	0.000	0.000
96	A	411	THR	0	-0.015	-0.027	40.389	0.169	0.169	0.000	0.000	0.000	0.000
97	A	412	GLU	-1	-0.909	-0.944	42.129	6.761	6.761	0.000	0.000	0.000	0.000
98	A	413	LEU	0	-0.024	-0.014	38.366	0.020	0.020	0.000	0.000	0.000	0.000
99	A	414	LEU	0	-0.019	-0.027	35.677	0.117	0.117	0.000	0.000	0.000	0.000
100	A	415	LEU	0	0.001	-0.001	39.132	0.100	0.100	0.000	0.000	0.000	0.000
101	A	416	LYS	1	0.950	0.995	42.134	-7.535	-7.535	0.000	0.000	0.000	0.000
102	A	417	HIS	0	-0.094	-0.052	36.743	0.044	0.044	0.000	0.000	0.000	0.000
103	A	418	GLY	0	0.033	0.020	37.896	0.226	0.226	0.000	0.000	0.000	0.000
104	A	419	ALA	0	-0.028	-0.005	37.941	0.092	0.092	0.000	0.000	0.000	0.000
105	A	420	CYS	0	-0.021	-0.019	38.417	-0.235	-0.235	0.000	0.000	0.000	0.000
106	A	421	VAL	0	0.057	0.028	40.460	0.127	0.127	0.000	0.000	0.000	0.000
107	A	422	ASN	0	0.004	0.005	43.151	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	423	ALA	0	-0.020	-0.002	37.467	0.039	0.039	0.000	0.000	0.000	0.000
109	A	424	MET	0	0.006	-0.001	38.764	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	425	ASP	-1	-0.866	-0.916	35.112	8.814	8.814	0.000	0.000	0.000	0.000
111	A	426	LEU	0	-0.029	-0.040	31.051	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	427	TRP	0	-0.075	-0.027	33.204	0.052	0.052	0.000	0.000	0.000	0.000
113	A	428	GLN	0	0.003	-0.008	38.776	-0.448	-0.448	0.000	0.000	0.000	0.000
114	A	429	PHE	0	0.033	0.015	39.652	-0.285	-0.285	0.000	0.000	0.000	0.000
115	A	430	THR	0	0.030	0.001	39.958	0.178	0.178	0.000	0.000	0.000	0.000
116	A	431	PRO	0	0.007	-0.020	39.847	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	432	LEU	0	0.055	0.025	42.039	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	433	HIS	0	0.002	0.028	43.497	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	434	GLU	-1	-0.876	-0.912	39.897	7.865	7.865	0.000	0.000	0.000	0.000
120	A	435	ALA	0	0.004	0.001	43.327	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	436	ALA	0	-0.001	-0.004	45.839	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	437	SER	0	-0.026	-0.008	45.076	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	438	LYS	1	0.860	0.935	39.944	-7.907	-7.907	0.000	0.000	0.000	0.000
124	A	439	ASN	0	-0.011	-0.012	46.808	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	440	ARG	1	0.839	0.926	43.178	-7.206	-7.206	0.000	0.000	0.000	0.000
126	A	441	VAL	0	0.037	0.013	48.781	0.037	0.037	0.000	0.000	0.000	0.000
127	A	442	GLU	-1	-0.829	-0.928	50.555	5.956	5.956	0.000	0.000	0.000	0.000
128	A	443	VAL	0	0.017	0.010	44.832	0.019	0.019	0.000	0.000	0.000	0.000
129	A	444	CYS	0	-0.075	-0.025	48.146	0.064	0.064	0.000	0.000	0.000	0.000
130	A	445	SER	0	0.014	-0.015	49.839	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	446	LEU	0	-0.028	0.003	46.211	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	447	LEU	0	0.019	-0.007	43.920	0.032	0.032	0.000	0.000	0.000	0.000
133	A	448	LEU	0	-0.024	-0.012	47.909	0.006	0.006	0.000	0.000	0.000	0.000
134	A	449	SER	0	-0.089	-0.043	50.743	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	450	HIS	0	-0.028	-0.014	46.718	0.036	0.036	0.000	0.000	0.000	0.000
136	A	451	GLY	0	-0.002	-0.003	47.887	0.121	0.121	0.000	0.000	0.000	0.000
137	A	452	ALA	0	-0.050	-0.023	47.326	0.049	0.049	0.000	0.000	0.000	0.000
138	A	453	ASP	-1	-0.816	-0.907	48.067	6.143	6.143	0.000	0.000	0.000	0.000
139	A	454	PRO	0	-0.034	-0.021	49.011	0.120	0.120	0.000	0.000	0.000	0.000
140	A	455	THR	0	-0.078	-0.067	50.985	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	456	LEU	0	-0.008	0.008	45.807	0.012	0.012	0.000	0.000	0.000	0.000
142	A	457	VAL	0	-0.020	-0.015	47.728	0.031	0.031	0.000	0.000	0.000	0.000
143	A	458	ASN	0	0.021	0.013	43.221	0.029	0.029	0.000	0.000	0.000	0.000
144	A	459	CYS	0	0.010	-0.002	41.667	-0.051	-0.051	0.000	0.000	0.000	0.000
145	A	460	HIS	0	-0.091	-0.040	41.869	-0.185	-0.185	0.000	0.000	0.000	0.000
146	A	461	GLY	0	0.000	0.001	46.329	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	462	LYS	1	0.909	0.965	47.907	-6.463	-6.463	0.000	0.000	0.000	0.000
148	A	463	SER	0	0.025	0.029	47.943	0.156	0.156	0.000	0.000	0.000	0.000
149	A	464	ALA	0	0.022	-0.003	48.295	0.010	0.010	0.000	0.000	0.000	0.000
150	A	465	VAL	0	0.008	-0.006	49.592	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	466	ASP	-1	-0.866	-0.924	51.404	6.018	6.018	0.000	0.000	0.000	0.000
152	A	467	MET	0	-0.076	-0.035	45.084	0.037	0.037	0.000	0.000	0.000	0.000
153	A	468	ALA	0	0.000	0.020	50.485	0.039	0.039	0.000	0.000	0.000	0.000
154	A	469	PRO	0	-0.007	-0.002	50.925	-0.117	-0.117	0.000	0.000	0.000	0.000
155	A	470	THR	0	-0.008	0.004	53.539	-0.076	-0.076	0.000	0.000	0.000	0.000
156	A	471	PRO	0	-0.015	-0.016	56.992	0.047	0.047	0.000	0.000	0.000	0.000
157	A	472	GLU	-1	-0.814	-0.914	59.302	5.379	5.379	0.000	0.000	0.000	0.000
158	A	473	LEU	0	-0.017	-0.001	51.753	0.011	0.011	0.000	0.000	0.000	0.000
159	A	474	ARG	1	0.938	0.969	55.698	-5.614	-5.614	0.000	0.000	0.000	0.000
160	A	475	GLU	-1	-0.971	-0.973	57.047	5.094	5.094	0.000	0.000	0.000	0.000
161	A	476	ARG	1	0.881	0.938	55.892	-5.751	-5.751	0.000	0.000	0.000	0.000
162	A	477	LEU	0	0.005	0.005	51.806	0.027	0.027	0.000	0.000	0.000	0.000
163	A	478	THR	0	0.001	-0.007	55.406	0.021	0.021	0.000	0.000	0.000	0.000
164	A	479	TYR	0	-0.033	-0.014	58.003	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	480	GLU	-1	-0.786	-0.895	55.533	5.754	5.754	0.000	0.000	0.000	0.000
166	A	481	PHE	0	0.031	0.040	52.813	0.013	0.013	0.000	0.000	0.000	0.000
167	A	482	LYS	1	0.941	1.000	55.917	-5.232	-5.232	0.000	0.000	0.000	0.000
168	A	483	GLY	0	0.030	0.022	59.318	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	484	HIS	0	0.056	0.013	54.723	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	485	SER	0	-0.085	-0.073	56.307	0.058	0.058	0.000	0.000	0.000	0.000
171	A	486	LEU	0	-0.028	-0.005	57.198	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	487	LEU	0	-0.023	-0.014	57.856	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	488	GLN	0	-0.005	-0.006	53.416	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	489	ALA	0	0.008	0.004	56.693	0.004	0.004	0.000	0.000	0.000	0.000
175	A	490	ALA	0	-0.022	-0.011	59.128	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	491	ARG	1	0.850	0.920	55.308	-5.847	-5.847	0.000	0.000	0.000	0.000
177	A	492	GLU	-1	-0.889	-0.929	54.029	5.959	5.959	0.000	0.000	0.000	0.000
178	A	493	ALA	0	-0.030	-0.003	58.346	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	494	ASP	-1	-0.833	-0.907	58.516	5.406	5.406	0.000	0.000	0.000	0.000
180	A	495	LEU	0	0.014	-0.020	61.174	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	496	ALA	0	-0.023	-0.013	62.381	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	497	LYS	1	0.968	0.988	56.422	-5.695	-5.695	0.000	0.000	0.000	0.000
183	A	498	VAL	0	0.035	0.017	61.314	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	499	LYS	1	0.941	0.959	63.718	-4.762	-4.762	0.000	0.000	0.000	0.000
185	A	500	LYS	1	0.954	0.979	59.776	-5.392	-5.392	0.000	0.000	0.000	0.000
186	A	501	THR	0	-0.093	-0.051	60.088	0.007	0.007	0.000	0.000	0.000	0.000
187	A	502	LEU	0	0.036	0.021	63.084	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	503	ALA	0	-0.036	-0.011	66.262	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	504	LEU	0	-0.055	-0.027	65.188	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	505	GLU	-1	-0.913	-0.937	67.977	4.759	4.759	0.000	0.000	0.000	0.000
191	A	506	ILE	0	0.012	-0.012	70.300	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	507	ILE	0	-0.055	-0.006	73.365	-0.072	-0.072	0.000	0.000	0.000	0.000
193	A	508	ASN	0	-0.002	-0.006	75.578	-0.121	-0.121	0.000	0.000	0.000	0.000
194	A	509	PHE	0	-0.006	0.002	74.950	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	510	LYS	1	0.887	0.950	77.089	-4.018	-4.018	0.000	0.000	0.000	0.000
196	A	511	GLN	0	0.039	0.017	79.631	0.011	0.011	0.000	0.000	0.000	0.000
197	A	512	PRO	0	-0.001	-0.004	79.133	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	513	GLN	0	-0.041	-0.015	81.556	0.028	0.028	0.000	0.000	0.000	0.000
199	A	514	SER	0	0.041	0.011	85.287	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	515	HIS	0	0.020	0.009	81.759	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	516	GLU	-1	-0.869	-0.933	84.412	3.673	3.673	0.000	0.000	0.000	0.000
202	A	517	THR	0	0.038	0.021	81.094	0.048	0.048	0.000	0.000	0.000	0.000
203	A	518	ALA	0	0.062	0.012	80.403	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	519	LEU	0	0.018	0.016	82.397	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	520	HIS	0	0.029	0.007	84.549	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	521	CYS	0	-0.028	-0.006	85.175	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	522	ALA	0	-0.024	-0.022	85.149	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	523	VAL	0	-0.036	-0.023	87.169	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	524	ALA	0	0.046	0.038	90.195	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	525	SER	0	-0.023	0.002	89.256	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	526	LEU	0	0.059	0.024	91.427	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	527	HIS	0	-0.002	0.010	90.150	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	528	PRO	0	0.068	0.021	91.139	0.013	0.013	0.000	0.000	0.000	0.000
214	A	529	LYS	1	0.914	0.959	87.054	-3.688	-3.688	0.000	0.000	0.000	0.000
215	A	530	ARG	1	0.903	0.956	87.683	-3.406	-3.406	0.000	0.000	0.000	0.000
216	A	531	LYS	1	1.006	1.014	88.044	-3.582	-3.582	0.000	0.000	0.000	0.000
217	A	532	GLN	0	-0.001	-0.024	85.131	0.034	0.034	0.000	0.000	0.000	0.000
218	A	533	VAL	0	-0.008	0.003	83.150	0.054	0.054	0.000	0.000	0.000	0.000
219	A	534	ALA	0	0.063	0.023	83.210	0.052	0.052	0.000	0.000	0.000	0.000
220	A	535	GLU	-1	-0.926	-0.966	83.946	3.812	3.812	0.000	0.000	0.000	0.000
221	A	536	LEU	0	-0.074	-0.034	77.418	0.053	0.053	0.000	0.000	0.000	0.000
222	A	537	LEU	0	-0.011	-0.009	79.216	0.061	0.061	0.000	0.000	0.000	0.000
223	A	538	LEU	0	0.020	0.011	79.269	0.045	0.045	0.000	0.000	0.000	0.000
224	A	539	ARG	1	0.944	0.973	77.947	-4.040	-4.040	0.000	0.000	0.000	0.000
225	A	540	LYS	1	0.882	0.944	72.761	-4.367	-4.367	0.000	0.000	0.000	0.000
226	A	541	GLY	0	0.056	0.037	74.975	0.059	0.059	0.000	0.000	0.000	0.000
227	A	542	ALA	0	-0.034	-0.012	76.788	0.002	0.002	0.000	0.000	0.000	0.000
228	A	543	ASN	0	-0.015	-0.017	79.714	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	544	VAL	0	0.035	0.008	81.446	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	545	ASN	0	-0.034	-0.009	84.677	-0.101	-0.101	0.000	0.000	0.000	0.000
231	A	546	GLU	-1	-0.902	-0.945	81.323	3.991	3.991	0.000	0.000	0.000	0.000
232	A	547	LYS	1	0.931	0.965	84.819	-3.713	-3.713	0.000	0.000	0.000	0.000
233	A	548	ASN	0	0.015	0.011	85.997	0.036	0.036	0.000	0.000	0.000	0.000
234	A	549	LYS	1	0.951	0.959	87.847	-3.647	-3.647	0.000	0.000	0.000	0.000
235	A	550	ASP	-1	-0.920	-0.945	88.999	3.493	3.493	0.000	0.000	0.000	0.000
236	A	551	PHE	0	-0.054	-0.051	89.786	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	552	MET	0	-0.014	0.007	91.387	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	553	THR	0	-0.013	-0.007	89.199	0.051	0.051	0.000	0.000	0.000	0.000
239	A	554	PRO	0	0.030	-0.005	86.717	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	555	LEU	0	0.059	0.031	89.924	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	556	HIS	0	-0.005	0.006	92.911	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	557	VAL	0	-0.007	0.005	91.089	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	558	ALA	0	-0.003	-0.010	92.986	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	559	ALA	0	0.006	-0.004	94.814	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	560	GLU	-1	-0.825	-0.922	96.735	3.326	3.326	0.000	0.000	0.000	0.000
246	A	561	ARG	1	0.832	0.925	95.042	-3.454	-3.454	0.000	0.000	0.000	0.000
247	A	562	ALA	0	0.039	0.032	99.173	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	563	HIS	0	-0.107	-0.058	94.066	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	564	ASN	0	0.078	0.011	95.639	0.041	0.041	0.000	0.000	0.000	0.000
250	A	565	ASP	-1	-0.835	-0.896	93.755	3.490	3.490	0.000	0.000	0.000	0.000
251	A	566	VAL	0	-0.032	-0.049	89.921	0.037	0.037	0.000	0.000	0.000	0.000
252	A	567	MET	0	0.007	0.017	91.340	0.031	0.031	0.000	0.000	0.000	0.000
253	A	568	GLU	-1	-0.912	-0.929	92.828	3.483	3.483	0.000	0.000	0.000	0.000
254	A	569	VAL	0	-0.053	-0.015	86.967	0.029	0.029	0.000	0.000	0.000	0.000
255	A	570	LEU	0	-0.005	-0.008	87.869	0.046	0.046	0.000	0.000	0.000	0.000
256	A	571	HIS	0	0.067	0.029	89.089	0.040	0.040	0.000	0.000	0.000	0.000
257	A	572	LYS	1	0.912	0.970	85.275	-3.770	-3.770	0.000	0.000	0.000	0.000
258	A	573	HIS	0	-0.099	-0.059	82.686	0.077	0.077	0.000	0.000	0.000	0.000
259	A	574	GLY	0	0.033	0.026	85.494	0.044	0.044	0.000	0.000	0.000	0.000
260	A	575	ALA	0	-0.039	-0.020	87.830	0.007	0.007	0.000	0.000	0.000	0.000
261	A	576	LYS	1	0.914	0.948	86.633	-3.771	-3.771	0.000	0.000	0.000	0.000
262	A	577	MET	0	0.017	0.014	91.508	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	578	ASN	0	0.051	0.032	95.103	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	579	ALA	0	-0.061	-0.023	91.934	0.003	0.003	0.000	0.000	0.000	0.000
265	A	580	LEU	0	-0.004	-0.006	93.859	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	581	ASP	-1	-0.759	-0.856	94.178	3.376	3.376	0.000	0.000	0.000	0.000
267	A	582	SER	0	-0.035	-0.030	94.459	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	583	LEU	0	0.010	0.015	95.977	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	584	GLY	0	0.019	0.007	98.301	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	585	GLN	0	-0.058	-0.028	99.124	-0.067	-0.067	0.000	0.000	0.000	0.000
271	A	586	THR	0	0.064	0.031	97.898	0.045	0.045	0.000	0.000	0.000	0.000
272	A	587	ALA	0	0.021	-0.017	96.282	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	588	LEU	0	0.028	0.016	98.283	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	589	HIS	0	0.032	0.021	101.738	0.000	0.000	0.000	0.000	0.000	0.000
275	A	590	ARG	1	0.835	0.913	97.727	-3.358	-3.358	0.000	0.000	0.000	0.000
276	A	591	ALA	0	0.004	0.002	101.518	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	592	ALA	0	-0.001	-0.011	103.021	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	593	LEU	0	-0.012	-0.003	104.079	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	594	ALA	0	-0.044	-0.014	103.986	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	595	GLY	0	-0.004	0.010	106.029	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	596	HIS	0	-0.034	-0.013	102.341	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	597	LEU	0	0.053	0.014	105.447	0.018	0.018	0.000	0.000	0.000	0.000
283	A	598	GLN	0	0.026	0.005	102.695	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	599	THR	0	-0.016	-0.030	99.757	0.010	0.010	0.000	0.000	0.000	0.000
285	A	600	CYS	0	0.025	0.013	101.728	0.024	0.024	0.000	0.000	0.000	0.000
286	A	601	ARG	1	0.974	0.998	103.977	-3.002	-3.002	0.000	0.000	0.000	0.000
287	A	602	LEU	0	-0.050	-0.015	99.101	0.009	0.009	0.000	0.000	0.000	0.000
288	A	603	LEU	0	0.018	0.012	97.474	0.026	0.026	0.000	0.000	0.000	0.000
289	A	604	LEU	0	0.028	0.014	100.166	0.020	0.020	0.000	0.000	0.000	0.000
290	A	605	SER	0	-0.070	-0.029	100.471	0.012	0.012	0.000	0.000	0.000	0.000
291	A	606	TYR	0	-0.023	-0.029	96.166	0.027	0.027	0.000	0.000	0.000	0.000
292	A	607	GLY	0	0.015	0.015	97.040	0.036	0.036	0.000	0.000	0.000	0.000
293	A	608	SER	0	-0.093	-0.059	99.137	0.025	0.025	0.000	0.000	0.000	0.000
294	A	609	ASP	-1	-0.844	-0.922	100.052	3.145	3.145	0.000	0.000	0.000	0.000
295	A	610	PRO	0	-0.012	-0.012	102.283	0.006	0.006	0.000	0.000	0.000	0.000
296	A	611	SER	0	-0.098	-0.058	105.192	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	612	ILE	0	0.006	0.004	99.749	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	613	ILE	0	-0.016	-0.007	103.984	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	614	SER	0	-0.028	-0.005	102.996	0.023	0.023	0.000	0.000	0.000	0.000
300	A	615	LEU	0	0.028	-0.007	99.642	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	616	GLN	0	-0.087	-0.041	103.622	0.012	0.012	0.000	0.000	0.000	0.000
302	A	617	GLY	0	0.005	0.010	106.666	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	618	PHE	0	-0.020	-0.007	107.497	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	619	THR	0	0.037	0.026	106.774	0.032	0.032	0.000	0.000	0.000	0.000
305	A	620	ALA	0	0.048	0.002	105.362	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	621	ALA	0	0.030	0.005	107.243	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	622	GLN	0	-0.006	0.002	110.840	0.004	0.004	0.000	0.000	0.000	0.000
308	A	623	MET	0	-0.039	0.002	105.551	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	624	GLY	0	0.025	0.032	110.356	0.008	0.008	0.000	0.000	0.000	0.000
310	A	625	ASN	0	0.012	0.012	111.207	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	626	GLU	-1	-0.864	-0.945	113.977	2.740	2.740	0.000	0.000	0.000	0.000
312	A	627	ALA	0	0.017	0.005	113.374	0.003	0.003	0.000	0.000	0.000	0.000
313	A	628	VAL	0	-0.044	-0.026	109.010	0.017	0.017	0.000	0.000	0.000	0.000
314	A	629	GLN	0	-0.044	-0.042	111.256	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	630	GLN	0	-0.016	0.014	113.499	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	631	ILE	0	-0.033	-0.020	107.966	0.011	0.011	0.000	0.000	0.000	0.000
317	A	632	LEU	0	-0.032	-0.031	106.706	0.020	0.020	0.000	0.000	0.000	0.000
318	A	633	SER	0	-0.059	-0.006	110.230	0.001	0.001	0.000	0.000	0.000	0.000
319	A	634	GLU	-1	-0.933	-0.958	111.422	2.888	2.888	0.000	0.000	0.000	0.000
320	A	635	SER	0	-0.080	-0.033	106.957	0.023	0.023	0.000	0.000	0.000	0.000

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