FMO DATABASE

FMODB ID: QY63Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3086963.36699
FMO2-HF: Nuclear repulsion	2982096.434562
FMO2-HF: Total energy	-104866.932428
FMO2-MP2: Total energy	-105167.462086

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.
0.57	2.478	-0.016	-0.748	-1.144	0.002

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 : -0.045 / q_NPA : -0.037

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	-0.022	-0.012	3.827	0.837	2.465	-0.015	-0.726	-0.887	0.002
4	A	0	HIS	1	0.838	0.938	4.456	-5.365	-5.214	-0.001	-0.012	-0.138	0.000
5	A	1	MET	0	-0.025	0.011	8.873	-0.175	-0.175	0.000	0.000	0.000	0.000
6	A	2	PRO	0	-0.020	-0.015	12.522	0.053	0.053	0.000	0.000	0.000	0.000
7	A	3	VAL	0	0.008	0.006	14.909	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	4	PHE	0	0.002	-0.002	17.491	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	5	HIS	0	0.047	0.005	18.804	0.071	0.071	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.007	-0.009	19.750	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	7	ARG	1	0.881	0.915	20.602	-0.468	-0.468	0.000	0.000	0.000	0.000
12	A	8	THR	0	-0.028	-0.024	24.318	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	9	ILE	0	-0.061	-0.019	23.729	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	10	GLU	-1	-0.927	-0.971	20.703	0.546	0.546	0.000	0.000	0.000	0.000
15	A	11	SER	0	-0.017	-0.028	24.608	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	12	ILE	0	-0.033	-0.017	27.612	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	13	LEU	0	0.004	-0.007	25.505	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	14	GLU	-1	-0.884	-0.919	25.923	0.363	0.363	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.015	0.007	27.664	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	16	VAL	0	-0.014	-0.008	31.256	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	17	ALA	0	0.016	-0.004	28.071	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	18	GLN	0	-0.043	-0.013	27.583	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	19	GLN	0	-0.038	-0.014	31.217	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	20	ILE	0	0.006	-0.004	32.293	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	21	SER	0	-0.046	-0.036	30.497	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	22	HIS	0	0.035	0.016	32.445	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.027	-0.015	35.823	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	24	VAL	0	-0.013	-0.018	32.172	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	25	ILE	0	0.020	0.016	32.472	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	26	MET	0	-0.007	0.002	35.942	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	27	HIS	0	-0.016	-0.013	37.737	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.921	-0.966	34.285	0.169	0.169	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.806	-0.891	38.177	0.129	0.129	0.000	0.000	0.000	0.000
34	A	30	GLY	0	-0.036	-0.011	40.570	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	31	GLU	-1	-0.917	-0.924	39.915	0.107	0.107	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.048	-0.020	37.421	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	33	ASP	-1	-0.933	-0.962	40.329	0.118	0.118	0.000	0.000	0.000	0.000
38	A	34	GLY	0	-0.022	-0.005	42.867	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	35	LYS	1	0.744	0.850	42.630	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	36	ALA	0	-0.017	-0.001	46.297	0.001	0.001	0.000	0.000	0.000	0.000
41	A	37	ILE	0	-0.015	-0.008	42.735	0.004	0.004	0.000	0.000	0.000	0.000
42	A	38	PRO	0	-0.019	-0.009	44.350	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.765	-0.865	46.616	0.107	0.107	0.000	0.000	0.000	0.000
44	A	40	LEU	0	0.017	0.000	42.377	0.005	0.005	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.024	-0.046	44.648	0.005	0.005	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.019	-0.010	45.635	0.003	0.003	0.000	0.000	0.000	0.000
47	A	43	PRO	0	0.020	0.020	40.667	0.004	0.004	0.000	0.000	0.000	0.000
48	A	44	VAL	0	0.036	0.021	40.621	0.009	0.009	0.000	0.000	0.000	0.000
49	A	45	ALA	0	0.008	0.014	42.210	0.003	0.003	0.000	0.000	0.000	0.000
50	A	46	ALA	0	-0.036	-0.016	39.947	0.002	0.002	0.000	0.000	0.000	0.000
51	A	47	VAL	0	0.060	0.022	36.742	0.007	0.007	0.000	0.000	0.000	0.000
52	A	48	GLN	0	0.003	-0.010	38.394	0.003	0.003	0.000	0.000	0.000	0.000
53	A	49	ALA	0	-0.031	-0.004	40.560	0.001	0.001	0.000	0.000	0.000	0.000
54	A	50	ALA	0	-0.042	-0.014	35.431	0.002	0.002	0.000	0.000	0.000	0.000
55	A	51	VAL	0	0.036	0.018	35.357	0.009	0.009	0.000	0.000	0.000	0.000
56	A	52	SER	0	-0.025	-0.023	37.439	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	53	ASN	0	-0.009	0.006	38.412	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	54	LEU	0	0.062	0.054	33.039	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	55	VAL	0	-0.001	-0.011	37.050	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	56	ARG	1	0.880	0.937	39.443	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	57	VAL	0	0.016	-0.013	37.712	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.051	0.026	38.082	0.002	0.002	0.000	0.000	0.000	0.000
63	A	59	LYS	1	0.773	0.862	38.672	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	60	GLU	-1	-0.956	-0.974	41.829	0.127	0.127	0.000	0.000	0.000	0.000
65	A	61	THR	0	0.032	0.005	37.064	0.002	0.002	0.000	0.000	0.000	0.000
66	A	62	VAL	0	-0.056	-0.032	40.245	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	63	GLN	0	-0.030	-0.025	42.125	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	64	THR	0	-0.028	0.003	40.681	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	65	THR	0	0.014	0.025	38.212	0.002	0.002	0.000	0.000	0.000	0.000
70	A	66	GLU	-1	-0.941	-0.975	39.568	0.106	0.106	0.000	0.000	0.000	0.000
71	A	67	ASP	-1	-0.791	-0.894	35.345	0.139	0.139	0.000	0.000	0.000	0.000
72	A	68	GLN	0	0.014	-0.017	38.340	0.000	0.000	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.015	0.004	33.386	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	70	LEU	0	0.037	0.036	34.406	0.002	0.002	0.000	0.000	0.000	0.000
75	A	71	LYS	1	0.845	0.922	36.760	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.760	0.851	34.814	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	73	ASP	-1	-0.749	-0.854	34.810	0.136	0.136	0.000	0.000	0.000	0.000
78	A	74	MET	0	0.000	0.023	34.222	0.007	0.007	0.000	0.000	0.000	0.000
79	A	75	PRO	0	-0.005	-0.011	37.581	0.004	0.004	0.000	0.000	0.000	0.000
80	A	76	PRO	0	-0.021	-0.011	37.509	0.000	0.000	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.048	0.028	34.927	0.002	0.002	0.000	0.000	0.000	0.000
82	A	78	PHE	0	0.017	0.005	36.796	0.003	0.003	0.000	0.000	0.000	0.000
83	A	79	ILE	0	0.016	0.012	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	80	LYS	1	0.799	0.906	32.704	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	81	VAL	0	0.041	0.023	35.475	0.000	0.000	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.807	-0.903	37.970	0.125	0.125	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.002	-0.002	41.291	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	84	ALA	0	-0.027	0.007	37.918	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	85	CYS	0	-0.012	0.001	39.918	0.001	0.001	0.000	0.000	0.000	0.000
90	A	86	THR	0	-0.020	-0.009	41.616	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	87	LYS	1	0.809	0.920	41.435	-0.125	-0.125	0.000	0.000	0.000	0.000
92	A	88	LEU	0	0.005	0.005	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	89	VAL	0	-0.004	-0.008	42.515	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	90	GLN	0	-0.045	-0.028	45.903	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.060	0.025	43.910	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	92	ALA	0	0.009	0.016	45.450	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	93	GLN	0	0.014	-0.008	46.882	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	94	MET	0	-0.061	-0.035	48.830	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.009	-0.005	44.769	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	96	GLN	0	-0.102	-0.048	49.278	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	97	SER	0	-0.097	-0.038	51.657	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	98	ASP	-1	-0.835	-0.932	52.590	0.078	0.078	0.000	0.000	0.000	0.000
103	A	99	PRO	0	-0.017	0.003	49.555	0.003	0.003	0.000	0.000	0.000	0.000
104	A	100	TYR	0	-0.013	-0.019	48.307	0.004	0.004	0.000	0.000	0.000	0.000
105	A	101	SER	0	-0.002	0.016	49.104	0.000	0.000	0.000	0.000	0.000	0.000
106	A	102	VAL	0	0.030	-0.007	45.466	0.005	0.005	0.000	0.000	0.000	0.000
107	A	103	PRO	0	0.007	0.004	45.676	0.004	0.004	0.000	0.000	0.000	0.000
108	A	104	ALA	0	0.012	0.015	46.156	0.003	0.003	0.000	0.000	0.000	0.000
109	A	105	ARG	1	0.855	0.904	42.473	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.843	-0.917	41.193	0.115	0.115	0.000	0.000	0.000	0.000
111	A	107	TYR	0	-0.100	-0.069	41.004	0.006	0.006	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.045	0.033	39.579	0.006	0.006	0.000	0.000	0.000	0.000
113	A	109	ILE	0	0.026	0.028	34.260	0.012	0.012	0.000	0.000	0.000	0.000
114	A	110	ASP	-1	-0.787	-0.871	36.183	0.147	0.147	0.000	0.000	0.000	0.000
115	A	111	GLY	0	-0.025	-0.017	37.256	0.006	0.006	0.000	0.000	0.000	0.000
116	A	112	SER	0	-0.005	-0.021	34.686	0.010	0.010	0.000	0.000	0.000	0.000
117	A	113	ARG	1	0.850	0.914	31.783	-0.156	-0.156	0.000	0.000	0.000	0.000
118	A	114	GLY	0	-0.012	-0.012	32.719	0.012	0.012	0.000	0.000	0.000	0.000
119	A	115	ILE	0	0.035	0.011	33.850	0.004	0.004	0.000	0.000	0.000	0.000
120	A	116	LEU	0	0.022	0.028	29.037	0.007	0.007	0.000	0.000	0.000	0.000
121	A	117	SER	0	-0.011	0.006	29.844	0.007	0.007	0.000	0.000	0.000	0.000
122	A	118	GLY	0	0.023	-0.017	30.913	0.005	0.005	0.000	0.000	0.000	0.000
123	A	119	THR	0	-0.005	-0.029	31.083	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	120	SER	0	0.014	0.012	26.683	0.017	0.017	0.000	0.000	0.000	0.000
125	A	121	ASP	-1	-0.812	-0.885	28.815	0.227	0.227	0.000	0.000	0.000	0.000
126	A	122	LEU	0	-0.025	0.001	30.633	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	123	LEU	0	-0.011	-0.008	28.291	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	124	LEU	0	0.033	0.018	24.103	0.007	0.007	0.000	0.000	0.000	0.000
129	A	125	THR	0	-0.008	-0.015	27.830	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	126	PHE	0	-0.045	-0.025	31.105	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.729	-0.833	25.160	0.347	0.347	0.000	0.000	0.000	0.000
132	A	128	GLU	-1	-0.816	-0.900	27.081	0.217	0.217	0.000	0.000	0.000	0.000
133	A	129	ALA	0	-0.065	-0.038	28.463	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	130	GLU	-1	-0.835	-0.886	29.059	0.201	0.201	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.052	0.014	24.876	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	132	ARG	1	0.804	0.896	27.921	-0.192	-0.192	0.000	0.000	0.000	0.000
137	A	133	LYS	1	0.794	0.880	30.438	-0.207	-0.207	0.000	0.000	0.000	0.000
138	A	134	ILE	0	0.018	0.002	27.752	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	135	ILE	0	0.060	0.032	24.742	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	136	ARG	1	0.842	0.913	28.803	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	137	VAL	0	-0.043	-0.018	32.112	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	138	CYS	0	-0.009	-0.002	28.359	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	139	LYS	1	0.973	0.976	27.526	-0.119	-0.119	0.000	0.000	0.000	0.000
144	A	140	GLY	0	0.020	0.027	31.470	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	141	ILE	0	-0.047	-0.027	32.165	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	142	LEU	0	-0.024	-0.012	27.821	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	143	GLU	-1	-0.910	-0.953	32.310	0.041	0.041	0.000	0.000	0.000	0.000
148	A	144	TYR	0	0.012	0.005	35.596	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	145	LEU	0	-0.031	-0.016	31.935	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	146	THR	0	0.017	0.012	35.016	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	147	VAL	0	-0.007	-0.002	36.615	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	148	ALA	0	0.002	0.004	38.419	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	149	GLU	-1	-0.947	-0.983	38.988	0.005	0.005	0.000	0.000	0.000	0.000
154	A	150	VAL	0	-0.041	-0.021	41.394	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	151	VAL	0	-0.083	-0.019	43.858	0.000	0.000	0.000	0.000	0.000	0.000
156	A	152	GLU	-1	-0.814	-0.906	45.669	0.007	0.007	0.000	0.000	0.000	0.000
157	A	153	THR	0	-0.009	-0.002	48.465	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	154	MET	0	-0.032	-0.015	49.429	0.004	0.004	0.000	0.000	0.000	0.000
159	A	155	GLU	-1	-0.914	-0.949	50.460	0.030	0.030	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.708	-0.869	47.807	0.029	0.029	0.000	0.000	0.000	0.000
161	A	157	LEU	0	-0.011	0.012	43.958	0.004	0.004	0.000	0.000	0.000	0.000
162	A	158	VAL	0	-0.032	-0.023	46.098	0.005	0.005	0.000	0.000	0.000	0.000
163	A	159	THR	0	-0.022	-0.018	47.636	0.004	0.004	0.000	0.000	0.000	0.000
164	A	160	TYR	0	-0.049	-0.033	38.384	0.006	0.006	0.000	0.000	0.000	0.000
165	A	161	THR	0	-0.006	-0.034	42.518	0.005	0.005	0.000	0.000	0.000	0.000
166	A	162	LYS	1	0.926	0.965	42.993	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	163	ASN	0	-0.036	-0.008	42.729	0.006	0.006	0.000	0.000	0.000	0.000
168	A	164	LEU	0	0.010	0.002	35.955	0.006	0.006	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.019	0.017	38.245	0.007	0.007	0.000	0.000	0.000	0.000
170	A	166	PRO	0	0.021	-0.001	38.759	0.008	0.008	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.014	0.016	37.600	0.008	0.008	0.000	0.000	0.000	0.000
172	A	168	MET	0	0.042	0.021	32.292	0.013	0.013	0.000	0.000	0.000	0.000
173	A	169	THR	0	-0.039	-0.019	34.122	0.011	0.011	0.000	0.000	0.000	0.000
174	A	170	LYS	1	0.920	0.963	35.289	-0.113	-0.113	0.000	0.000	0.000	0.000
175	A	171	MET	0	0.034	0.030	29.814	0.010	0.010	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.005	-0.011	30.571	0.016	0.016	0.000	0.000	0.000	0.000
177	A	173	LYS	1	0.805	0.883	30.655	-0.160	-0.160	0.000	0.000	0.000	0.000
178	A	174	MET	0	-0.022	-0.011	30.843	0.009	0.009	0.000	0.000	0.000	0.000
179	A	175	ILE	0	0.020	0.012	25.362	0.019	0.019	0.000	0.000	0.000	0.000
180	A	176	ASP	-1	-0.874	-0.921	26.503	0.278	0.278	0.000	0.000	0.000	0.000
181	A	177	GLU	-1	-0.783	-0.883	27.329	0.213	0.213	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.820	0.875	23.879	-0.329	-0.329	0.000	0.000	0.000	0.000
183	A	179	GLN	0	-0.011	-0.011	22.462	0.069	0.069	0.000	0.000	0.000	0.000
184	A	180	GLN	0	-0.079	-0.039	22.756	0.040	0.040	0.000	0.000	0.000	0.000
185	A	181	GLU	-1	-0.809	-0.864	24.541	0.357	0.357	0.000	0.000	0.000	0.000
186	A	182	LEU	0	-0.011	0.001	19.320	0.027	0.027	0.000	0.000	0.000	0.000
187	A	183	THR	0	0.004	-0.003	18.107	0.008	0.008	0.000	0.000	0.000	0.000
188	A	184	HIS	0	-0.001	-0.001	11.029	0.178	0.178	0.000	0.000	0.000	0.000
189	A	185	GLN	0	0.069	0.033	13.847	-0.123	-0.123	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.838	-0.940	10.435	1.157	1.157	0.000	0.000	0.000	0.000
191	A	187	HIS	0	0.026	0.018	13.946	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.880	0.937	16.645	-0.585	-0.585	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.036	-0.013	16.215	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	190	MET	0	-0.025	-0.010	14.253	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	191	LEU	0	0.007	0.013	18.210	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	192	VAL	0	0.004	-0.003	21.516	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	193	ASN	0	-0.022	-0.017	18.666	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	194	SER	0	0.043	0.025	21.500	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	195	MET	0	-0.033	0.003	23.356	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	196	ASN	0	-0.032	-0.018	25.021	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	197	THR	0	0.028	0.009	24.243	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	198	VAL	0	-0.008	-0.014	26.863	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	199	LYS	1	0.888	0.938	29.026	-0.177	-0.177	0.000	0.000	0.000	0.000
204	A	200	GLU	-1	-0.960	-0.972	29.381	0.088	0.088	0.000	0.000	0.000	0.000
205	A	201	LEU	0	-0.007	-0.005	28.228	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	202	LEU	0	0.016	0.012	32.466	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	203	PRO	0	-0.002	-0.012	35.113	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	204	VAL	0	0.021	0.010	34.527	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	205	LEU	0	0.038	0.032	35.277	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	206	ILE	0	0.007	-0.004	37.277	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	207	SER	0	-0.034	-0.010	40.342	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	208	ALA	0	0.013	0.001	38.689	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	209	MET	0	-0.022	-0.004	40.351	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	210	LYS	1	0.966	0.975	42.731	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	211	ILE	0	0.023	0.017	42.739	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	212	PHE	0	0.036	0.038	43.572	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	213	VAL	0	0.032	0.028	45.614	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	THR	0	-0.068	-0.046	48.602	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	215	THR	0	-0.036	-0.040	47.648	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	216	LYS	1	0.816	0.907	48.186	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	217	ASN	0	-0.088	-0.052	50.556	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	218	SER	0	-0.074	-0.015	53.191	0.000	0.000	0.000	0.000	0.000	0.000
223	A	219	LYS	1	0.970	0.979	54.985	0.000	0.000	0.000	0.000	0.000	0.000
224	A	220	ASN	0	-0.051	-0.046	55.398	0.000	0.000	0.000	0.000	0.000	0.000
225	A	221	GLN	0	0.016	0.031	51.310	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	222	GLY	0	0.037	0.023	48.869	0.000	0.000	0.000	0.000	0.000	0.000
227	A	223	ILE	0	0.026	-0.005	46.463	0.002	0.002	0.000	0.000	0.000	0.000
228	A	224	GLU	-1	-0.923	-0.962	43.325	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	225	GLU	-1	-0.913	-0.959	39.862	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	226	ALA	0	-0.021	-0.006	40.429	0.003	0.003	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.000	0.009	39.864	0.004	0.004	0.000	0.000	0.000	0.000
232	A	228	LYS	1	0.906	0.955	32.658	0.015	0.015	0.000	0.000	0.000	0.000
233	A	229	ASN	0	0.013	-0.007	36.229	0.001	0.001	0.000	0.000	0.000	0.000
234	A	230	ARG	1	0.913	0.972	36.242	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	231	ASN	0	0.017	-0.005	35.514	0.008	0.008	0.000	0.000	0.000	0.000
236	A	232	PHE	0	-0.034	0.001	29.122	0.003	0.003	0.000	0.000	0.000	0.000
237	A	233	THR	0	-0.005	-0.004	31.220	0.005	0.005	0.000	0.000	0.000	0.000
238	A	234	VAL	0	0.034	0.010	31.549	0.010	0.010	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.847	-0.920	28.651	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	236	LYS	1	0.936	0.981	26.966	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	237	MET	0	-0.026	-0.005	26.724	0.011	0.011	0.000	0.000	0.000	0.000
242	A	238	SER	0	0.019	-0.008	27.691	0.015	0.015	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.020	0.006	23.433	0.010	0.010	0.000	0.000	0.000	0.000
244	A	240	GLU	-1	-0.817	-0.905	22.828	0.175	0.175	0.000	0.000	0.000	0.000
245	A	241	ILE	0	-0.012	-0.011	23.803	0.025	0.025	0.000	0.000	0.000	0.000
246	A	242	ASN	0	-0.059	-0.051	23.452	0.017	0.017	0.000	0.000	0.000	0.000
247	A	243	GLU	-1	-0.743	-0.823	16.857	0.288	0.288	0.000	0.000	0.000	0.000
248	A	244	ILE	0	-0.025	-0.017	20.138	0.042	0.042	0.000	0.000	0.000	0.000
249	A	245	ILE	0	-0.061	-0.051	22.379	0.023	0.023	0.000	0.000	0.000	0.000
250	A	246	ARG	1	0.826	0.880	14.152	-0.334	-0.334	0.000	0.000	0.000	0.000
251	A	247	VAL	0	0.030	0.014	16.621	0.034	0.034	0.000	0.000	0.000	0.000
252	A	248	LEU	0	-0.066	-0.029	18.699	0.038	0.038	0.000	0.000	0.000	0.000
253	A	249	GLN	0	-0.046	-0.026	20.117	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.049	-0.001	14.242	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	251	THR	0	-0.038	-0.036	17.811	0.050	0.050	0.000	0.000	0.000	0.000
256	A	252	SER	0	0.016	-0.016	17.853	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	253	TRP	0	-0.008	-0.004	14.303	0.066	0.066	0.000	0.000	0.000	0.000
258	A	254	ASP	-1	-0.900	-0.954	13.783	0.580	0.580	0.000	0.000	0.000	0.000
259	A	255	GLU	-1	-0.940	-0.959	15.131	0.330	0.330	0.000	0.000	0.000	0.000
260	A	256	ASP	-1	-0.893	-0.937	9.466	1.890	1.890	0.000	0.000	0.000	0.000
261	A	257	ALA	0	0.024	0.021	10.742	0.322	0.322	0.000	0.000	0.000	0.000
262	A	258	TRP	0	-0.035	-0.027	4.599	0.398	0.527	0.000	-0.010	-0.119	0.000

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