FMO DATABASE

FMODB ID: R92J8

Calculation Name: 1RKE-A-Xray372

Preferred Name: Vinculin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1RKE

Chain ID: A

ChEMBL ID: CHEMBL4295723

UniProt ID: P18206

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	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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3087567.897823
FMO2-HF: Nuclear repulsion	2982703.202745
FMO2-HF: Total energy	-104864.695078
FMO2-MP2: Total energy	-105165.417286

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:-3:HIS)

Summations of interaction energy for fragment #1(A:-3:HIS)

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.
1.343	2.996	-0.021	-0.745	-0.887	0.001

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.038

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	-1	HIS	0	0.003	0.001	3.827	0.826	2.479	-0.021	-0.745	-0.887	0.001
4	A	0	HIS	1	0.850	0.949	5.005	-3.621	-3.621	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.025	0.012	8.873	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	2	PRO	0	-0.025	-0.017	12.522	0.026	0.026	0.000	0.000	0.000	0.000
7	A	3	VAL	0	0.014	0.010	14.909	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	4	PHE	0	0.010	-0.001	17.491	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	5	HIS	0	0.030	-0.005	18.799	0.060	0.060	0.000	0.000	0.000	0.000
10	A	6	THR	0	0.000	-0.006	19.750	0.001	0.001	0.000	0.000	0.000	0.000
11	A	7	ARG	1	0.917	0.926	20.968	-0.415	-0.415	0.000	0.000	0.000	0.000
12	A	8	THR	0	-0.013	-0.033	24.317	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	9	ILE	0	-0.070	-0.028	23.649	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	10	GLU	-1	-0.934	-0.974	20.915	0.429	0.429	0.000	0.000	0.000	0.000
15	A	11	SER	0	-0.022	-0.010	24.608	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	12	ILE	0	-0.015	-0.008	27.615	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	13	LEU	0	-0.008	-0.017	25.392	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	14	GLU	-1	-0.911	-0.935	25.994	0.276	0.276	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.002	-0.003	27.664	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	16	VAL	0	-0.025	-0.006	31.248	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	17	ALA	0	0.021	-0.001	28.004	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	18	GLN	0	-0.001	0.004	27.933	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	19	GLN	0	-0.022	-0.010	31.217	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	20	ILE	0	0.003	-0.001	32.218	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	21	SER	0	-0.053	-0.032	30.486	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	22	HIS	0	0.048	0.022	32.445	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.032	-0.021	35.823	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	24	VAL	0	-0.003	-0.012	32.112	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	25	ILE	0	0.019	0.018	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	26	MET	0	-0.009	0.009	35.859	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	27	HIS	0	-0.051	-0.030	37.707	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.909	-0.956	34.478	0.089	0.089	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.878	-0.944	38.093	0.083	0.083	0.000	0.000	0.000	0.000
34	A	30	GLY	0	-0.052	-0.018	40.482	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	31	GLU	-1	-0.973	-0.981	39.992	0.058	0.058	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.037	-0.011	37.427	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	33	ASP	-1	-0.926	-0.958	40.412	0.063	0.063	0.000	0.000	0.000	0.000
38	A	34	GLY	0	-0.022	-0.003	42.782	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	35	LYS	1	0.829	0.904	42.704	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	36	ALA	0	-0.011	0.002	46.210	0.001	0.001	0.000	0.000	0.000	0.000
41	A	37	ILE	0	-0.023	-0.015	43.026	0.003	0.003	0.000	0.000	0.000	0.000
42	A	38	PRO	0	-0.029	-0.016	44.356	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.760	-0.885	46.616	0.072	0.072	0.000	0.000	0.000	0.000
44	A	40	LEU	0	0.010	-0.009	42.329	0.004	0.004	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.011	-0.014	44.648	0.004	0.004	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.018	-0.012	45.394	0.002	0.002	0.000	0.000	0.000	0.000
47	A	43	PRO	0	0.024	0.013	40.816	0.004	0.004	0.000	0.000	0.000	0.000
48	A	44	VAL	0	0.044	0.029	40.621	0.007	0.007	0.000	0.000	0.000	0.000
49	A	45	ALA	0	0.009	0.017	42.210	0.003	0.003	0.000	0.000	0.000	0.000
50	A	46	ALA	0	-0.038	-0.021	39.823	0.003	0.003	0.000	0.000	0.000	0.000
51	A	47	VAL	0	0.059	0.025	36.783	0.006	0.006	0.000	0.000	0.000	0.000
52	A	48	GLN	0	-0.024	-0.023	38.394	0.002	0.002	0.000	0.000	0.000	0.000
53	A	49	ALA	0	-0.043	-0.023	40.560	0.002	0.002	0.000	0.000	0.000	0.000
54	A	50	ALA	0	-0.032	-0.007	35.415	0.002	0.002	0.000	0.000	0.000	0.000
55	A	51	VAL	0	0.042	0.022	35.591	0.008	0.008	0.000	0.000	0.000	0.000
56	A	52	SER	0	-0.014	-0.011	37.439	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	53	ASN	0	-0.014	-0.002	38.223	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	54	LEU	0	0.057	0.050	33.222	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	55	VAL	0	0.009	-0.002	37.050	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	56	ARG	1	0.889	0.946	39.443	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	57	VAL	0	0.000	-0.020	38.066	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.061	0.000	38.105	0.003	0.003	0.000	0.000	0.000	0.000
63	A	59	LYS	1	0.840	0.902	38.672	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	60	GLU	-1	-0.971	-0.973	41.851	0.105	0.105	0.000	0.000	0.000	0.000
65	A	61	THR	0	0.051	0.020	37.294	0.003	0.003	0.000	0.000	0.000	0.000
66	A	62	VAL	0	-0.062	-0.036	40.434	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	63	GLN	0	-0.021	-0.023	42.202	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	64	THR	0	-0.019	0.004	40.670	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	65	THR	0	0.026	0.041	38.179	0.003	0.003	0.000	0.000	0.000	0.000
70	A	66	GLU	-1	-0.926	-0.989	40.168	0.095	0.095	0.000	0.000	0.000	0.000
71	A	67	ASP	-1	-0.812	-0.888	35.322	0.117	0.117	0.000	0.000	0.000	0.000
72	A	68	GLN	0	0.014	-0.025	38.569	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.009	0.009	33.653	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	70	LEU	0	0.029	0.015	34.502	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	LYS	1	0.823	0.916	36.834	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.801	0.917	35.209	-0.093	-0.093	0.000	0.000	0.000	0.000
77	A	73	ASP	-1	-0.813	-0.928	34.695	0.099	0.099	0.000	0.000	0.000	0.000
78	A	74	MET	0	-0.016	0.026	34.392	0.003	0.003	0.000	0.000	0.000	0.000
79	A	75	PRO	0	-0.022	-0.032	37.652	0.002	0.002	0.000	0.000	0.000	0.000
80	A	76	PRO	0	-0.004	-0.003	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.055	0.036	35.009	0.000	0.000	0.000	0.000	0.000	0.000
82	A	78	PHE	0	0.015	0.008	36.837	0.002	0.002	0.000	0.000	0.000	0.000
83	A	79	ILE	0	0.021	0.013	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	80	LYS	1	0.839	0.961	32.422	-0.132	-0.132	0.000	0.000	0.000	0.000
85	A	81	VAL	0	0.031	0.019	35.523	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.879	-0.954	37.970	0.089	0.089	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.016	-0.015	41.210	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	84	ALA	0	-0.029	0.006	37.968	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	85	CYS	0	0.016	0.012	39.658	0.000	0.000	0.000	0.000	0.000	0.000
90	A	86	THR	0	-0.031	0.000	41.616	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	87	LYS	1	0.836	0.932	41.104	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	88	LEU	0	0.005	0.006	38.139	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	89	VAL	0	0.004	-0.002	42.515	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	90	GLN	0	-0.052	-0.023	45.903	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.069	0.029	43.934	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	92	ALA	0	0.004	0.016	45.525	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	93	GLN	0	0.012	-0.009	46.882	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	94	MET	0	-0.087	-0.033	48.721	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.008	-0.007	44.701	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	96	GLN	0	-0.081	-0.040	49.278	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	97	SER	0	-0.106	-0.036	51.657	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	98	ASP	-1	-0.852	-0.938	52.448	0.044	0.044	0.000	0.000	0.000	0.000
103	A	99	PRO	0	-0.022	-0.003	49.530	0.001	0.001	0.000	0.000	0.000	0.000
104	A	100	TYR	0	-0.031	-0.026	48.237	0.002	0.002	0.000	0.000	0.000	0.000
105	A	101	SER	0	-0.003	0.010	49.025	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	102	VAL	0	0.043	0.000	45.344	0.003	0.003	0.000	0.000	0.000	0.000
107	A	103	PRO	0	0.011	0.003	45.662	0.003	0.003	0.000	0.000	0.000	0.000
108	A	104	ALA	0	0.023	0.006	46.156	0.002	0.002	0.000	0.000	0.000	0.000
109	A	105	ARG	1	0.927	0.971	42.120	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.851	-0.918	41.193	0.064	0.064	0.000	0.000	0.000	0.000
111	A	107	TYR	0	-0.057	-0.050	41.004	0.004	0.004	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.005	0.017	39.454	0.005	0.005	0.000	0.000	0.000	0.000
113	A	109	ILE	0	0.018	0.008	34.228	0.009	0.009	0.000	0.000	0.000	0.000
114	A	110	ASP	-1	-0.843	-0.923	36.183	0.086	0.086	0.000	0.000	0.000	0.000
115	A	111	GLY	0	-0.023	-0.020	37.256	0.005	0.005	0.000	0.000	0.000	0.000
116	A	112	SER	0	0.004	-0.001	34.673	0.009	0.009	0.000	0.000	0.000	0.000
117	A	113	ARG	1	0.903	0.961	31.678	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	114	GLY	0	-0.018	-0.018	32.719	0.009	0.009	0.000	0.000	0.000	0.000
119	A	115	ILE	0	0.052	0.014	33.921	0.004	0.004	0.000	0.000	0.000	0.000
120	A	116	LEU	0	0.020	0.026	28.943	0.008	0.008	0.000	0.000	0.000	0.000
121	A	117	SER	0	0.008	0.006	29.847	0.008	0.008	0.000	0.000	0.000	0.000
122	A	118	GLY	0	-0.015	-0.039	30.913	0.004	0.004	0.000	0.000	0.000	0.000
123	A	119	THR	0	0.008	-0.018	31.052	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	120	SER	0	0.011	0.006	26.567	0.015	0.015	0.000	0.000	0.000	0.000
125	A	121	ASP	-1	-0.853	-0.922	28.815	0.162	0.162	0.000	0.000	0.000	0.000
126	A	122	LEU	0	-0.019	-0.006	30.653	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	123	LEU	0	-0.034	-0.018	28.008	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	124	LEU	0	0.033	0.020	24.318	0.011	0.011	0.000	0.000	0.000	0.000
129	A	125	THR	0	0.005	0.000	27.887	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	126	PHE	0	-0.067	-0.005	31.178	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.728	-0.839	25.111	0.295	0.295	0.000	0.000	0.000	0.000
132	A	128	GLU	-1	-0.890	-0.942	26.778	0.190	0.190	0.000	0.000	0.000	0.000
133	A	129	ALA	0	-0.072	-0.039	28.540	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	130	GLU	-1	-0.819	-0.896	28.931	0.179	0.179	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.029	0.002	25.233	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	132	ARG	1	0.827	0.905	28.168	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	133	LYS	1	0.804	0.905	30.998	-0.188	-0.188	0.000	0.000	0.000	0.000
138	A	134	ILE	0	0.016	0.000	28.251	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	135	ILE	0	0.068	0.036	25.658	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	136	ARG	1	0.909	0.954	29.394	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	137	VAL	0	-0.022	-0.007	32.687	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	138	CYS	0	-0.017	-0.003	28.922	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	139	LYS	1	0.975	0.979	28.804	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	140	GLY	0	0.013	0.023	31.960	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	141	ILE	0	-0.049	-0.028	32.494	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	142	LEU	0	-0.019	-0.011	28.251	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	143	GLU	-1	-0.897	-0.945	32.696	0.059	0.059	0.000	0.000	0.000	0.000
148	A	144	TYR	0	0.024	0.006	35.992	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	145	LEU	0	-0.024	-0.007	32.163	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	146	THR	0	0.002	0.003	35.618	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	147	VAL	0	0.004	0.010	36.910	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	148	ALA	0	-0.016	-0.010	38.677	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	149	GLU	-1	-1.014	-1.014	39.660	0.037	0.037	0.000	0.000	0.000	0.000
154	A	150	VAL	0	0.008	0.009	41.592	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	151	VAL	0	-0.086	-0.014	43.775	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	152	GLU	-1	-0.887	-0.964	45.856	0.034	0.034	0.000	0.000	0.000	0.000
157	A	153	THR	0	-0.030	0.025	48.648	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	154	MET	0	-0.028	-0.027	49.019	0.004	0.004	0.000	0.000	0.000	0.000
159	A	155	GLU	-1	-0.892	-0.947	50.701	0.044	0.044	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.779	-0.900	48.352	0.046	0.046	0.000	0.000	0.000	0.000
161	A	157	LEU	0	-0.016	-0.007	44.282	0.004	0.004	0.000	0.000	0.000	0.000
162	A	158	VAL	0	-0.025	-0.024	46.375	0.005	0.005	0.000	0.000	0.000	0.000
163	A	159	THR	0	-0.022	-0.026	47.876	0.003	0.003	0.000	0.000	0.000	0.000
164	A	160	TYR	0	-0.036	-0.030	38.734	0.006	0.006	0.000	0.000	0.000	0.000
165	A	161	THR	0	-0.021	-0.032	42.830	0.006	0.006	0.000	0.000	0.000	0.000
166	A	162	LYS	1	0.901	0.951	43.334	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	163	ASN	0	-0.018	0.002	43.170	0.003	0.003	0.000	0.000	0.000	0.000
168	A	164	LEU	0	-0.007	-0.005	36.339	0.005	0.005	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.028	0.018	38.626	0.007	0.007	0.000	0.000	0.000	0.000
170	A	166	PRO	0	0.019	0.003	39.082	0.008	0.008	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.012	0.022	38.054	0.007	0.007	0.000	0.000	0.000	0.000
172	A	168	MET	0	0.048	0.022	32.604	0.012	0.012	0.000	0.000	0.000	0.000
173	A	169	THR	0	-0.042	-0.025	34.406	0.011	0.011	0.000	0.000	0.000	0.000
174	A	170	LYS	1	0.923	0.964	35.521	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	171	MET	0	0.046	0.032	30.469	0.009	0.009	0.000	0.000	0.000	0.000
176	A	172	ALA	0	-0.011	-0.015	30.783	0.015	0.015	0.000	0.000	0.000	0.000
177	A	173	LYS	1	0.883	0.939	30.776	-0.153	-0.153	0.000	0.000	0.000	0.000
178	A	174	MET	0	-0.033	-0.012	31.129	0.007	0.007	0.000	0.000	0.000	0.000
179	A	175	ILE	0	0.019	0.009	25.648	0.014	0.014	0.000	0.000	0.000	0.000
180	A	176	ASP	-1	-0.932	-0.958	26.503	0.272	0.272	0.000	0.000	0.000	0.000
181	A	177	GLU	-1	-0.814	-0.915	27.329	0.205	0.205	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.830	0.896	23.346	-0.299	-0.299	0.000	0.000	0.000	0.000
183	A	179	GLN	0	-0.001	-0.003	22.543	0.059	0.059	0.000	0.000	0.000	0.000
184	A	180	GLN	0	-0.059	-0.033	22.756	0.028	0.028	0.000	0.000	0.000	0.000
185	A	181	GLU	-1	-0.826	-0.856	24.541	0.293	0.293	0.000	0.000	0.000	0.000
186	A	182	LEU	0	-0.028	-0.011	19.272	0.018	0.018	0.000	0.000	0.000	0.000
187	A	183	THR	0	-0.007	-0.010	18.139	0.018	0.018	0.000	0.000	0.000	0.000
188	A	184	HIS	0	0.007	0.004	11.028	0.123	0.123	0.000	0.000	0.000	0.000
189	A	185	GLN	0	0.101	0.050	13.844	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.834	-0.938	10.087	1.175	1.175	0.000	0.000	0.000	0.000
191	A	187	HIS	0	0.013	0.007	13.946	0.008	0.008	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.848	0.921	16.688	-0.547	-0.547	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.033	-0.008	15.990	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	190	MET	0	-0.017	-0.008	14.119	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	191	LEU	0	0.008	0.013	18.370	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	192	VAL	0	0.006	0.000	21.638	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	193	ASN	0	-0.021	-0.018	18.854	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	194	SER	0	0.050	0.038	21.721	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	195	MET	0	-0.015	0.004	23.585	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	196	ASN	0	-0.044	-0.023	24.935	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	197	THR	0	0.033	0.016	24.360	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	198	VAL	0	-0.014	-0.015	27.130	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	199	LYS	1	0.882	0.934	29.299	-0.205	-0.205	0.000	0.000	0.000	0.000
204	A	200	GLU	-1	-0.947	-0.968	29.421	0.159	0.159	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.005	0.000	28.432	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	202	LEU	0	0.017	0.017	32.637	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	203	PRO	0	-0.001	-0.014	35.308	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	204	VAL	0	0.025	0.015	34.477	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	205	LEU	0	0.034	0.025	35.649	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	206	ILE	0	0.009	0.002	37.438	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	207	SER	0	-0.048	-0.017	40.407	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	208	ALA	0	0.018	0.002	38.749	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	209	MET	0	-0.030	-0.012	40.513	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	210	LYS	1	0.963	0.972	42.873	-0.061	-0.061	0.000	0.000	0.000	0.000
215	A	211	ILE	0	0.015	0.010	42.789	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	212	PHE	0	0.051	0.031	43.698	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	213	VAL	0	0.020	0.021	45.693	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	214	THR	0	-0.078	-0.048	48.721	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	215	THR	0	-0.059	-0.050	47.629	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	216	LYS	1	0.897	0.968	48.357	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	217	ASN	0	-0.039	-0.014	50.618	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	218	SER	0	-0.056	-0.007	53.192	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	219	LYS	1	0.964	0.976	55.009	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	220	ASN	0	-0.059	-0.051	55.380	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	221	GLN	0	0.026	0.041	51.258	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	222	GLY	0	0.033	0.019	48.793	0.000	0.000	0.000	0.000	0.000	0.000
227	A	223	ILE	0	0.031	-0.007	46.132	0.003	0.003	0.000	0.000	0.000	0.000
228	A	224	GLU	-1	-0.914	-0.962	43.490	0.016	0.016	0.000	0.000	0.000	0.000
229	A	225	GLU	-1	-0.906	-0.948	39.612	0.037	0.037	0.000	0.000	0.000	0.000
230	A	226	ALA	0	-0.014	-0.004	40.403	0.004	0.004	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.002	0.008	40.068	0.005	0.005	0.000	0.000	0.000	0.000
232	A	228	LYS	1	0.943	0.970	33.564	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	229	ASN	0	0.048	0.007	36.248	0.005	0.005	0.000	0.000	0.000	0.000
234	A	230	ARG	1	0.937	0.992	36.292	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	231	ASN	0	0.015	-0.010	35.535	0.009	0.009	0.000	0.000	0.000	0.000
236	A	232	PHE	0	-0.001	0.005	28.959	0.005	0.005	0.000	0.000	0.000	0.000
237	A	233	THR	0	-0.004	0.004	31.303	0.009	0.009	0.000	0.000	0.000	0.000
238	A	234	VAL	0	0.034	0.007	31.708	0.010	0.010	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.940	-0.959	28.323	0.063	0.063	0.000	0.000	0.000	0.000
240	A	236	LYS	1	0.929	0.975	27.100	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	237	MET	0	-0.034	-0.012	26.920	0.012	0.012	0.000	0.000	0.000	0.000
242	A	238	SER	0	0.018	-0.007	27.974	0.012	0.012	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.023	-0.003	23.571	0.007	0.007	0.000	0.000	0.000	0.000
244	A	240	GLU	-1	-0.827	-0.920	22.963	0.267	0.267	0.000	0.000	0.000	0.000
245	A	241	ILE	0	-0.019	-0.012	24.164	0.020	0.020	0.000	0.000	0.000	0.000
246	A	242	ASN	0	-0.022	-0.031	23.747	0.010	0.010	0.000	0.000	0.000	0.000
247	A	243	GLU	-1	-0.777	-0.863	17.238	0.362	0.362	0.000	0.000	0.000	0.000
248	A	244	ILE	0	-0.035	-0.023	20.599	0.035	0.035	0.000	0.000	0.000	0.000
249	A	245	ILE	0	-0.071	-0.052	22.916	0.014	0.014	0.000	0.000	0.000	0.000
250	A	246	ARG	1	0.868	0.926	14.628	-0.411	-0.411	0.000	0.000	0.000	0.000
251	A	247	VAL	0	0.008	0.008	17.507	0.023	0.023	0.000	0.000	0.000	0.000
252	A	248	LEU	0	-0.061	-0.030	19.278	0.021	0.021	0.000	0.000	0.000	0.000
253	A	249	GLN	0	-0.039	-0.029	20.918	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.038	0.007	14.774	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	251	THR	0	-0.080	-0.051	18.146	0.043	0.043	0.000	0.000	0.000	0.000
256	A	252	SER	0	0.068	0.038	17.918	-0.024	-0.024	0.000	0.000	0.000	0.000
257	A	253	TRP	0	0.023	0.005	14.515	0.036	0.036	0.000	0.000	0.000	0.000
258	A	254	ASP	-1	-0.900	-0.955	13.844	0.362	0.362	0.000	0.000	0.000	0.000
259	A	255	GLU	-1	-1.001	-1.007	15.261	0.239	0.239	0.000	0.000	0.000	0.000
260	A	256	ASP	-1	-0.879	-0.942	9.662	1.492	1.492	0.000	0.000	0.000	0.000
261	A	257	ALA	0	0.011	0.011	10.805	0.254	0.254	0.000	0.000	0.000	0.000
262	A	258	TRP	0	-0.045	-0.031	4.975	0.439	0.439	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)