FMO DATABASE

FMODB ID: G6KN1

Calculation Name: 2VID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VID

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC3

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2357240.718378
FMO2-HF: Nuclear repulsion	2280155.288971
FMO2-HF: Total energy	-77085.429407
FMO2-MP2: Total energy	-77316.245615

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:1:GLU)

Summations of interaction energy for fragment #1(A:1:GLU)

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.
-284.71	-304.587	88.87	-37.974	-31.021	0.191

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.769 / q_NPA : -0.833

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	3	ASN	0	-0.024	-0.013	2.563	-17.184	-12.653	2.731	-3.193	-4.069	0.021
4	A	4	VAL	0	0.008	0.017	3.566	1.624	1.711	0.005	0.123	-0.215	0.000
5	A	5	THR	0	-0.006	-0.012	6.899	-4.115	-4.115	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.952	0.976	9.861	-17.286	-17.286	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.014	-0.003	13.010	0.478	0.478	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.852	0.918	11.572	-25.525	-25.525	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.804	-0.909	17.084	13.547	13.547	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.039	-0.024	17.971	0.537	0.537	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.059	-0.037	19.716	-0.487	-0.487	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.053	0.038	18.267	-0.550	-0.550	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.025	0.031	18.427	0.624	0.624	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.005	-0.007	14.514	0.237	0.237	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.021	-0.055	12.344	-0.954	-0.954	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.011	-0.026	18.114	-0.379	-0.379	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.038	0.031	20.161	-0.815	-0.815	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.034	-0.010	16.725	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.021	-0.018	20.149	-0.706	-0.706	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.013	-0.005	21.435	0.635	0.635	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.039	0.018	22.657	-0.702	-0.702	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.873	0.925	23.957	-11.156	-11.156	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.015	-0.040	21.646	0.029	0.029	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.017	0.006	19.415	0.305	0.305	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.006	0.001	16.738	-0.105	-0.105	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.046	0.034	19.452	-0.455	-0.455	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.022	-0.013	18.183	0.476	0.476	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.011	0.005	21.425	-0.522	-0.522	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.015	-0.020	23.120	0.499	0.499	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.023	0.008	25.291	-0.154	-0.154	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.906	0.952	28.739	-8.789	-8.789	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.059	-0.035	31.717	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.006	-0.009	28.218	-0.239	-0.239	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.002	0.001	24.671	0.431	0.431	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.016	0.003	21.090	-0.428	-0.428	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.018	-0.017	21.176	0.460	0.460	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.023	-0.025	17.904	0.187	0.187	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.842	0.933	21.681	-11.551	-11.551	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.742	0.845	18.057	-14.458	-14.458	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.006	-0.006	20.891	-0.138	-0.138	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.013	-0.023	23.802	-0.368	-0.368	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.903	0.957	25.411	-10.956	-10.956	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.037	-0.009	26.008	-0.471	-0.471	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.030	-0.006	25.745	0.028	0.028	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.910	0.949	30.720	-8.777	-8.777	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.030	-0.001	33.961	0.179	0.179	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.006	0.005	36.012	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.854	-0.908	32.099	9.074	9.074	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.943	0.966	32.059	-8.612	-8.612	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.012	0.011	26.927	0.262	0.262	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.022	-0.011	26.317	-0.411	-0.411	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.019	0.014	25.225	0.584	0.584	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.871	0.938	21.743	-13.289	-13.289	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.005	-0.002	22.594	-0.127	-0.127	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.006	-0.019	21.714	0.413	0.413	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.011	-0.003	20.702	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.891	-0.919	23.045	11.865	11.865	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.997	0.974	26.799	-9.878	-9.878	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.008	0.021	27.476	-0.282	-0.282	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.006	0.004	26.190	0.397	0.397	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.013	0.000	26.826	-0.286	-0.286	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.054	0.030	28.184	-0.247	-0.247	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.036	-0.009	29.443	0.462	0.462	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.002	-0.009	29.799	-0.410	-0.410	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.056	0.027	32.379	0.120	0.120	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.033	-0.012	29.731	0.054	0.054	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.886	0.926	33.488	-8.899	-8.899	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.931	0.970	34.062	-8.960	-8.960	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.032	0.021	29.845	0.330	0.330	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.030	-0.018	30.713	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.050	0.040	28.481	0.660	0.660	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.010	0.007	25.614	-0.302	-0.302	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.006	0.003	28.480	0.085	0.085	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.062	0.036	27.834	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.924	0.963	22.025	-12.547	-12.547	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.784	-0.865	21.456	12.449	12.449	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.698	-0.828	19.791	12.664	12.664	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.014	-0.011	20.955	0.564	0.564	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.005	-0.028	23.212	-0.657	-0.657	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.028	0.011	25.485	0.485	0.485	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.008	26.801	-0.384	-0.384	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.010	-0.006	29.247	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.005	-0.009	30.349	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.890	-0.961	33.147	8.142	8.142	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.771	-0.848	35.022	8.956	8.956	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.893	0.957	35.680	-7.614	-7.614	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.006	-0.013	34.275	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.055	-0.032	35.423	-0.299	-0.299	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.941	-0.969	34.331	8.832	8.832	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.922	0.961	34.073	-8.178	-8.178	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.084	0.050	31.602	0.151	0.151	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.046	-0.036	29.331	-0.362	-0.362	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.811	0.896	30.456	-10.317	-10.317	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.015	0.000	33.487	-0.205	-0.205	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.001	-0.024	34.756	0.179	0.179	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.036	0.035	34.957	0.303	0.303	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.098	0.041	27.611	0.277	0.277	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.035	-0.051	30.351	0.644	0.644	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.848	-0.886	30.785	9.554	9.554	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.055	-0.038	29.163	0.256	0.256	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.016	0.011	25.437	0.524	0.524	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.006	0.012	22.357	-0.233	-0.233	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.009	0.001	22.948	0.646	0.646	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.016	0.006	17.208	0.277	0.277	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.902	0.953	20.685	-15.911	-15.911	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.013	-0.020	20.211	0.714	0.714	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.022	0.017	17.321	-0.387	-0.387	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.037	-0.025	19.444	-0.635	-0.635	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.005	-0.004	19.083	-0.801	-0.801	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.043	-0.021	14.044	0.931	0.931	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.859	0.923	13.964	-23.737	-23.737	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.048	0.011	11.829	1.982	1.982	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.008	0.004	9.454	-1.509	-1.509	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.842	-0.901	8.407	28.244	28.244	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.824	0.868	1.676	-139.557	-152.805	33.865	-12.554	-8.063	0.145
116	A	116	ILE	0	-0.039	-0.011	6.278	-6.239	-6.239	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.846	0.921	6.166	-21.994	-21.994	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.001	0.004	7.645	-4.796	-4.796	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.011	-0.004	9.961	0.812	0.812	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.064	0.016	12.566	-1.543	-1.543	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.044	-0.022	14.819	0.450	0.450	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.053	0.049	11.723	-1.292	-1.292	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.063	0.019	12.516	-0.258	-0.258	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.038	-0.049	17.162	-0.202	-0.202	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.095	0.059	17.201	-0.786	-0.786	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.780	0.912	18.768	-15.435	-15.435	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.051	0.018	24.275	-0.530	-0.530	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.857	0.944	23.733	-11.648	-11.648	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.038	0.047	21.640	0.376	0.376	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.021	-0.019	16.780	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.008	0.017	15.136	0.409	0.409	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.012	-0.013	11.079	-0.504	-0.504	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.785	-0.879	8.059	29.284	29.284	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.034	-0.033	6.094	3.786	3.786	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.036	-0.022	1.609	-23.727	-33.066	19.069	-6.567	-3.164	0.063
136	A	136	GLY	0	0.056	0.023	2.576	2.114	5.313	4.773	-4.052	-3.920	0.012
137	A	137	PRO	0	-0.029	0.006	2.856	-12.597	-11.733	0.534	0.477	-1.875	0.010
138	A	138	VAL	0	0.014	-0.002	5.709	-3.328	-3.319	-0.001	0.000	-0.009	0.000
139	A	139	MET	0	-0.060	-0.030	6.885	0.235	0.235	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.029	0.002	9.541	-1.619	-1.619	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.039	-0.027	13.016	0.728	0.728	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.880	-0.930	15.788	13.471	13.471	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.032	18.750	-0.124	-0.124	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.099	-0.100	20.135	0.526	0.526	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.031	-0.005	15.252	0.220	0.220	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.033	-0.009	11.935	0.162	0.162	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.027	0.018	8.986	-0.108	-0.108	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.044	0.014	6.657	0.918	0.918	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.046	0.021	1.790	-8.893	-12.701	11.193	-4.864	-2.522	0.011
150	A	150	ALA	0	0.022	0.009	1.993	7.006	4.894	9.012	-3.348	-3.552	-0.037
151	A	151	HIS	0	-0.026	0.004	3.699	-3.571	-3.253	0.000	-0.033	-0.286	0.000
152	A	152	THR	0	-0.018	0.003	5.623	1.169	1.169	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.772	-0.878	9.179	18.245	18.245	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.055	0.026	12.666	0.132	0.132	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.000	0.015	15.860	-0.381	-0.381	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.009	-0.012	11.770	0.094	0.094	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.010	0.020	14.542	0.222	0.222	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.033	0.017	16.845	-0.448	-0.448	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.030	-0.050	13.506	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.028	0.018	15.114	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.011	0.002	10.065	1.380	1.380	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.033	-0.013	11.581	-1.829	-1.829	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.070	0.016	10.801	3.320	3.320	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.027	0.003	10.666	-0.333	-0.333	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.055	-0.025	11.707	-0.618	-0.618	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.022	-0.021	13.480	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.769	-0.856	15.069	16.138	16.138	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.035	-0.021	15.471	1.591	1.591	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.002	-0.015	12.646	-0.911	-0.911	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.005	15.350	-0.507	-0.507	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.074	-0.012	15.802	0.308	0.308	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.009	-0.012	10.475	-1.037	-1.037	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.071	-0.037	14.057	-1.159	-1.159	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.012	0.013	13.590	-0.923	-0.923	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.000	0.006	9.533	0.910	0.910	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.801	-0.855	9.577	17.638	17.638	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.062	0.031	10.267	0.570	0.570	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.762	0.868	9.055	-18.970	-18.970	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.020	0.004	8.158	-0.244	-0.244	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.867	-0.900	6.511	20.620	20.620	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.766	-0.891	3.875	24.553	25.253	0.000	-0.239	-0.460	-0.001
182	A	182	ASN	0	-0.093	-0.062	1.929	-6.799	-8.001	7.690	-3.827	-2.661	-0.033
183	A	183	ARG	1	0.849	0.944	3.434	-21.869	-21.790	0.000	0.112	-0.191	0.000
184	A	184	ASN	0	0.034	0.011	4.541	4.573	4.618	-0.001	-0.009	-0.034	0.000
185	A	185	ALA	0	-0.020	-0.011	6.940	-1.973	-1.973	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.034	-0.046	8.505	0.713	0.713	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.014	-0.020	11.800	-0.168	-0.168	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.052	-0.017	13.917	-0.510	-0.510	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.040	0.020	16.497	0.641	0.641	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.008	-0.009	18.132	-1.010	-1.010	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.063	0.032	21.395	-0.175	-0.175	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.046	-0.001	23.881	-0.110	-0.110	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.854	-0.911	27.408	9.793	9.793	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.002	0.003	22.601	-0.179	-0.179	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.884	0.945	22.674	-14.035	-14.035	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.903	0.967	26.871	-9.800	-9.800	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.057	0.040	27.818	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.005	-0.013	24.228	-0.135	-0.135	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.001	0.005	28.640	-0.195	-0.195	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.877	-0.945	31.116	9.034	9.034	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.076	-0.054	31.284	-0.513	-0.513	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.002	0.018	28.082	0.036	0.036	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.839	-0.886	32.021	8.444	8.444	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.811	0.899	34.367	-9.159	-9.159	0.000	0.000	0.000	0.000

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