FMO DATABASE

FMODB ID: K9563

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3092005.812913
FMO2-HF: Nuclear repulsion	2987137.936379
FMO2-HF: Total energy	-104867.876533
FMO2-MP2: Total energy	-105168.26102

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.
0.156	2.253	-0.006	-0.863	-1.229	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 : -0.034 / q_NPA : -0.030

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	-0.016	0.004	3.876	1.244	2.798	-0.015	-0.726	-0.814	0.001
4	A	0	HIS	1	0.812	0.907	4.327	-6.654	-6.491	-0.001	-0.013	-0.149	0.000
5	A	1	MET	0	-0.015	0.008	8.544	-0.270	-0.270	0.000	0.000	0.000	0.000
6	A	2	PRO	0	-0.025	-0.022	12.345	0.041	0.041	0.000	0.000	0.000	0.000
7	A	3	VAL	0	-0.006	0.002	14.900	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	4	PHE	0	-0.004	0.001	17.303	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	5	HIS	0	0.068	0.030	18.217	0.070	0.070	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.027	-0.027	19.249	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	7	ARG	1	0.892	0.924	20.592	-0.492	-0.492	0.000	0.000	0.000	0.000
12	A	8	THR	0	-0.040	-0.024	24.389	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	9	ILE	0	-0.044	-0.015	23.177	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	10	GLU	-1	-0.893	-0.963	20.340	0.631	0.631	0.000	0.000	0.000	0.000
15	A	11	SER	0	-0.038	-0.039	24.087	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	12	ILE	0	-0.023	-0.008	27.139	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	13	LEU	0	-0.006	-0.012	24.764	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	14	GLU	-1	-0.891	-0.926	25.637	0.431	0.431	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.024	0.016	27.361	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	16	VAL	0	-0.012	0.003	30.944	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	17	ALA	0	0.023	0.000	27.714	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	18	GLN	0	-0.046	-0.024	27.169	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	19	GLN	0	-0.057	-0.034	30.805	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	20	ILE	0	0.007	-0.006	32.018	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	21	SER	0	-0.048	-0.029	30.455	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	22	HIS	0	0.030	0.013	32.291	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.021	-0.008	35.878	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.003	-0.006	31.918	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	25	ILE	0	0.019	0.016	32.527	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	26	MET	0	-0.005	-0.008	35.724	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	27	HIS	0	-0.021	-0.008	37.239	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.914	-0.960	33.820	0.250	0.250	0.000	0.000	0.000	0.000
33	A	29	GLU	-1	-0.839	-0.909	37.594	0.174	0.174	0.000	0.000	0.000	0.000
34	A	30	GLY	0	-0.016	-0.009	40.275	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	31	GLU	-1	-0.919	-0.935	39.169	0.161	0.161	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.068	-0.032	37.167	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	33	ASP	-1	-0.931	-0.967	40.085	0.173	0.173	0.000	0.000	0.000	0.000
38	A	34	GLY	0	-0.039	-0.005	42.816	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	35	LYS	1	0.778	0.864	42.581	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	36	ALA	0	-0.012	-0.004	45.816	0.002	0.002	0.000	0.000	0.000	0.000
41	A	37	ILE	0	-0.018	-0.007	42.642	0.004	0.004	0.000	0.000	0.000	0.000
42	A	38	PRO	0	-0.022	-0.011	44.269	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	39	ASP	-1	-0.771	-0.867	46.284	0.140	0.140	0.000	0.000	0.000	0.000
44	A	40	LEU	0	0.030	0.014	41.915	0.005	0.005	0.000	0.000	0.000	0.000
45	A	41	THR	0	-0.030	-0.044	44.190	0.006	0.006	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.024	-0.007	45.305	0.003	0.003	0.000	0.000	0.000	0.000
47	A	43	PRO	0	0.019	0.008	40.106	0.004	0.004	0.000	0.000	0.000	0.000
48	A	44	VAL	0	0.019	0.015	40.313	0.011	0.011	0.000	0.000	0.000	0.000
49	A	45	ALA	0	0.016	0.012	41.616	0.004	0.004	0.000	0.000	0.000	0.000
50	A	46	ALA	0	-0.032	-0.006	39.832	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	VAL	0	0.058	0.024	36.291	0.008	0.008	0.000	0.000	0.000	0.000
52	A	48	GLN	0	0.012	-0.007	38.082	0.003	0.003	0.000	0.000	0.000	0.000
53	A	49	ALA	0	-0.025	0.007	40.442	0.000	0.000	0.000	0.000	0.000	0.000
54	A	50	ALA	0	-0.032	-0.012	35.386	0.001	0.001	0.000	0.000	0.000	0.000
55	A	51	VAL	0	0.038	0.026	34.813	0.006	0.006	0.000	0.000	0.000	0.000
56	A	52	SER	0	-0.019	-0.042	36.900	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	53	ASN	0	-0.044	-0.013	38.372	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	54	LEU	0	0.055	0.045	32.573	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	55	VAL	0	0.003	-0.003	36.691	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	56	ARG	1	0.847	0.936	39.064	-0.169	-0.169	0.000	0.000	0.000	0.000
61	A	57	VAL	0	0.079	0.035	37.199	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	58	GLY	0	0.045	0.027	37.842	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	59	LYS	1	0.767	0.858	38.488	-0.164	-0.164	0.000	0.000	0.000	0.000
64	A	60	GLU	-1	-0.910	-0.961	41.727	0.146	0.146	0.000	0.000	0.000	0.000
65	A	61	THR	0	-0.011	-0.019	36.608	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	62	VAL	0	-0.034	-0.023	39.861	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	63	GLN	0	-0.083	-0.047	41.604	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	64	THR	0	-0.015	0.007	40.918	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	65	THR	0	0.015	0.014	37.936	0.003	0.003	0.000	0.000	0.000	0.000
70	A	66	GLU	-1	-0.922	-0.965	38.800	0.113	0.113	0.000	0.000	0.000	0.000
71	A	67	ASP	-1	-0.773	-0.866	34.920	0.162	0.162	0.000	0.000	0.000	0.000
72	A	68	GLN	0	0.006	-0.022	37.797	0.003	0.003	0.000	0.000	0.000	0.000
73	A	69	ILE	0	-0.025	0.006	33.001	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	70	LEU	0	0.048	0.027	34.180	0.003	0.003	0.000	0.000	0.000	0.000
75	A	71	LYS	1	0.800	0.899	36.197	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.780	0.865	34.292	-0.160	-0.160	0.000	0.000	0.000	0.000
77	A	73	ASP	-1	-0.754	-0.850	34.328	0.176	0.176	0.000	0.000	0.000	0.000
78	A	74	MET	0	0.004	0.015	33.913	0.010	0.010	0.000	0.000	0.000	0.000
79	A	75	PRO	0	-0.015	-0.014	37.002	0.003	0.003	0.000	0.000	0.000	0.000
80	A	76	PRO	0	-0.003	-0.007	36.874	0.000	0.000	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.046	0.039	34.484	0.003	0.003	0.000	0.000	0.000	0.000
82	A	78	PHE	0	-0.014	-0.011	36.165	0.003	0.003	0.000	0.000	0.000	0.000
83	A	79	ILE	0	0.022	0.017	39.135	0.001	0.001	0.000	0.000	0.000	0.000
84	A	80	LYS	1	0.803	0.895	32.048	-0.266	-0.266	0.000	0.000	0.000	0.000
85	A	81	VAL	0	0.048	0.030	35.327	0.001	0.001	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.774	-0.873	37.771	0.157	0.157	0.000	0.000	0.000	0.000
87	A	83	ASN	0	-0.040	-0.017	41.059	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	84	ALA	0	-0.019	0.014	37.532	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	85	CYS	0	-0.029	-0.020	39.524	0.000	0.000	0.000	0.000	0.000	0.000
90	A	86	THR	0	-0.008	-0.014	41.378	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	87	LYS	1	0.771	0.897	41.062	-0.173	-0.173	0.000	0.000	0.000	0.000
92	A	88	LEU	0	0.038	0.024	37.911	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	89	VAL	0	-0.021	-0.005	42.410	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	90	GLN	0	-0.029	-0.030	45.880	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	91	ALA	0	0.032	0.013	43.538	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	92	ALA	0	0.016	0.010	45.152	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	93	GLN	0	0.014	0.005	46.563	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	94	MET	0	-0.043	-0.017	48.580	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	95	LEU	0	0.012	0.000	44.345	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	96	GLN	0	-0.116	-0.066	48.813	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	97	SER	0	-0.082	-0.038	51.226	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	98	ASP	-1	-0.820	-0.909	51.991	0.113	0.113	0.000	0.000	0.000	0.000
103	A	99	PRO	0	0.006	0.012	49.070	0.004	0.004	0.000	0.000	0.000	0.000
104	A	100	TYR	0	0.002	0.004	47.890	0.005	0.005	0.000	0.000	0.000	0.000
105	A	101	SER	0	-0.048	-0.038	48.456	0.001	0.001	0.000	0.000	0.000	0.000
106	A	102	VAL	0	0.000	0.005	44.916	0.006	0.006	0.000	0.000	0.000	0.000
107	A	103	PRO	0	0.026	0.013	45.144	0.007	0.007	0.000	0.000	0.000	0.000
108	A	104	ALA	0	-0.009	0.003	45.521	0.004	0.004	0.000	0.000	0.000	0.000
109	A	105	ARG	1	0.853	0.909	42.012	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.861	-0.936	40.935	0.169	0.169	0.000	0.000	0.000	0.000
111	A	107	TYR	0	-0.075	-0.058	40.526	0.010	0.010	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.047	0.037	39.158	0.007	0.007	0.000	0.000	0.000	0.000
113	A	109	ILE	0	0.021	0.027	33.809	0.015	0.015	0.000	0.000	0.000	0.000
114	A	110	ASP	-1	-0.781	-0.868	35.831	0.208	0.208	0.000	0.000	0.000	0.000
115	A	111	GLY	0	-0.013	-0.009	36.765	0.008	0.008	0.000	0.000	0.000	0.000
116	A	112	SER	0	-0.007	-0.024	34.143	0.010	0.010	0.000	0.000	0.000	0.000
117	A	113	ARG	1	0.848	0.913	31.533	-0.222	-0.222	0.000	0.000	0.000	0.000
118	A	114	GLY	0	-0.012	-0.010	32.306	0.014	0.014	0.000	0.000	0.000	0.000
119	A	115	ILE	0	0.022	0.001	33.441	0.003	0.003	0.000	0.000	0.000	0.000
120	A	116	LEU	0	0.017	0.031	28.618	0.008	0.008	0.000	0.000	0.000	0.000
121	A	117	SER	0	-0.009	0.008	29.398	0.010	0.010	0.000	0.000	0.000	0.000
122	A	118	GLY	0	0.021	-0.003	30.462	0.004	0.004	0.000	0.000	0.000	0.000
123	A	119	THR	0	-0.008	-0.033	30.605	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	120	SER	0	0.045	0.026	26.120	0.018	0.018	0.000	0.000	0.000	0.000
125	A	121	ASP	-1	-0.821	-0.892	28.185	0.294	0.294	0.000	0.000	0.000	0.000
126	A	122	LEU	0	-0.022	-0.003	30.277	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	123	LEU	0	-0.028	-0.012	27.876	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	124	LEU	0	0.034	0.018	23.678	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	125	THR	0	-0.025	-0.027	27.603	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	126	PHE	0	-0.020	-0.013	30.766	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.747	-0.823	24.692	0.399	0.399	0.000	0.000	0.000	0.000
132	A	128	GLU	-1	-0.788	-0.877	26.590	0.258	0.258	0.000	0.000	0.000	0.000
133	A	129	ALA	0	-0.032	-0.021	27.870	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	130	GLU	-1	-0.830	-0.893	28.518	0.208	0.208	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.032	0.012	24.514	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	132	ARG	1	0.774	0.851	27.490	-0.231	-0.231	0.000	0.000	0.000	0.000
137	A	133	LYS	1	0.791	0.881	30.213	-0.219	-0.219	0.000	0.000	0.000	0.000
138	A	134	ILE	0	0.020	0.003	27.484	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	135	ILE	0	0.054	0.028	24.579	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	136	ARG	1	0.841	0.915	28.717	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	137	VAL	0	-0.028	-0.010	32.323	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	138	CYS	0	-0.018	-0.012	28.190	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	139	LYS	1	0.979	0.984	26.728	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	140	GLY	0	0.010	0.021	31.361	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	141	ILE	0	-0.049	-0.034	32.161	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	142	LEU	0	-0.012	-0.001	27.707	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	143	GLU	-1	-0.856	-0.908	32.274	0.012	0.012	0.000	0.000	0.000	0.000
148	A	144	TYR	0	-0.016	-0.017	35.563	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	145	LEU	0	-0.005	0.005	31.692	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	146	THR	0	0.000	-0.007	35.187	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	147	VAL	0	-0.043	-0.017	36.448	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	148	ALA	0	0.004	-0.002	38.028	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	149	GLU	-1	-0.912	-0.958	38.831	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	150	VAL	0	-0.030	-0.009	40.935	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	151	VAL	0	-0.075	-0.019	43.473	0.001	0.001	0.000	0.000	0.000	0.000
156	A	152	GLU	-1	-0.803	-0.887	45.448	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	153	THR	0	-0.011	-0.021	48.377	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	154	MET	0	0.006	-0.005	49.488	0.003	0.003	0.000	0.000	0.000	0.000
159	A	155	GLU	-1	-0.934	-0.956	50.449	0.010	0.010	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.715	-0.859	48.074	0.005	0.005	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.046	0.033	44.153	0.003	0.003	0.000	0.000	0.000	0.000
162	A	158	VAL	0	-0.035	-0.014	45.925	0.004	0.004	0.000	0.000	0.000	0.000
163	A	159	THR	0	-0.048	-0.039	47.334	0.005	0.005	0.000	0.000	0.000	0.000
164	A	160	TYR	0	-0.047	-0.041	38.197	0.005	0.005	0.000	0.000	0.000	0.000
165	A	161	THR	0	-0.011	-0.030	42.558	0.004	0.004	0.000	0.000	0.000	0.000
166	A	162	LYS	1	0.894	0.943	42.903	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	163	ASN	0	-0.017	-0.001	42.623	0.007	0.007	0.000	0.000	0.000	0.000
168	A	164	LEU	0	0.034	0.020	35.901	0.007	0.007	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.021	0.023	38.144	0.006	0.006	0.000	0.000	0.000	0.000
170	A	166	PRO	0	0.015	0.004	38.622	0.008	0.008	0.000	0.000	0.000	0.000
171	A	167	GLY	0	0.018	0.018	37.675	0.009	0.009	0.000	0.000	0.000	0.000
172	A	168	MET	0	0.037	0.012	32.380	0.013	0.013	0.000	0.000	0.000	0.000
173	A	169	THR	0	-0.046	-0.022	33.947	0.010	0.010	0.000	0.000	0.000	0.000
174	A	170	LYS	1	0.920	0.963	35.239	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	171	MET	0	0.016	0.010	29.589	0.012	0.012	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.008	-0.018	30.497	0.016	0.016	0.000	0.000	0.000	0.000
177	A	173	LYS	1	0.781	0.876	30.698	-0.150	-0.150	0.000	0.000	0.000	0.000
178	A	174	MET	0	-0.006	0.000	30.716	0.012	0.012	0.000	0.000	0.000	0.000
179	A	175	ILE	0	0.020	0.008	25.256	0.020	0.020	0.000	0.000	0.000	0.000
180	A	176	ASP	-1	-0.863	-0.913	26.346	0.249	0.249	0.000	0.000	0.000	0.000
181	A	177	GLU	-1	-0.792	-0.886	27.269	0.206	0.206	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.835	0.897	23.918	-0.350	-0.350	0.000	0.000	0.000	0.000
183	A	179	GLN	0	-0.013	-0.014	22.419	0.075	0.075	0.000	0.000	0.000	0.000
184	A	180	GLN	0	-0.074	-0.053	22.725	0.047	0.047	0.000	0.000	0.000	0.000
185	A	181	GLU	-1	-0.793	-0.847	24.743	0.399	0.399	0.000	0.000	0.000	0.000
186	A	182	LEU	0	-0.013	-0.004	19.344	0.031	0.031	0.000	0.000	0.000	0.000
187	A	183	THR	0	-0.044	-0.034	18.052	0.008	0.008	0.000	0.000	0.000	0.000
188	A	184	HIS	0	-0.010	-0.010	10.656	0.196	0.196	0.000	0.000	0.000	0.000
189	A	185	GLN	0	0.075	0.043	14.064	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.860	-0.948	10.476	1.016	1.016	0.000	0.000	0.000	0.000
191	A	187	HIS	0	0.039	0.018	13.989	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	188	ARG	1	0.878	0.936	16.719	-0.558	-0.558	0.000	0.000	0.000	0.000
193	A	189	VAL	0	-0.033	-0.010	16.183	-0.076	-0.076	0.000	0.000	0.000	0.000
194	A	190	MET	0	-0.024	-0.004	14.546	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	191	LEU	0	0.026	0.019	18.361	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.008	-0.007	21.711	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	193	ASN	0	-0.014	-0.007	18.778	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	194	SER	0	0.048	0.022	21.433	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	195	MET	0	-0.032	0.007	23.288	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	196	ASN	0	-0.042	-0.040	25.606	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	197	THR	0	-0.008	-0.002	24.341	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	198	VAL	0	-0.002	-0.015	26.901	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	199	LYS	1	0.898	0.947	29.161	-0.119	-0.119	0.000	0.000	0.000	0.000
204	A	200	GLU	-1	-0.883	-0.939	29.240	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	201	LEU	0	0.012	-0.005	28.509	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	202	LEU	0	0.027	0.025	32.758	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	203	PRO	0	-0.021	-0.016	35.311	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	204	VAL	0	0.006	0.004	34.600	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	205	LEU	0	0.042	0.027	35.440	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	206	ILE	0	0.007	-0.001	37.461	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	207	SER	0	-0.043	-0.010	40.389	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	208	ALA	0	0.038	0.014	38.903	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	209	MET	0	-0.017	-0.003	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	210	LYS	1	0.981	0.989	42.661	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	211	ILE	0	-0.004	0.015	42.555	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	212	PHE	0	0.020	0.023	43.354	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	213	VAL	0	0.022	0.020	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	214	THR	0	-0.063	-0.050	48.341	0.001	0.001	0.000	0.000	0.000	0.000
219	A	215	THR	0	-0.050	-0.034	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	216	LYS	1	0.833	0.899	48.023	0.023	0.023	0.000	0.000	0.000	0.000
221	A	217	ASN	0	-0.086	-0.038	50.620	0.001	0.001	0.000	0.000	0.000	0.000
222	A	218	SER	0	-0.059	-0.025	53.109	0.001	0.001	0.000	0.000	0.000	0.000
223	A	219	LYS	1	0.962	0.966	54.524	0.022	0.022	0.000	0.000	0.000	0.000
224	A	220	ASN	0	-0.050	-0.047	55.770	0.001	0.001	0.000	0.000	0.000	0.000
225	A	221	GLN	0	0.010	0.035	51.232	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	222	GLY	0	0.028	0.024	49.016	0.000	0.000	0.000	0.000	0.000	0.000
227	A	223	ILE	0	0.021	-0.007	46.497	0.001	0.001	0.000	0.000	0.000	0.000
228	A	224	GLU	-1	-0.939	-0.961	43.134	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	225	GLU	-1	-0.863	-0.925	39.820	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	226	ALA	0	0.006	0.005	40.226	0.001	0.001	0.000	0.000	0.000	0.000
231	A	227	LEU	0	-0.003	0.007	39.874	0.003	0.003	0.000	0.000	0.000	0.000
232	A	228	LYS	1	0.864	0.920	32.706	0.084	0.084	0.000	0.000	0.000	0.000
233	A	229	ASN	0	-0.016	-0.029	36.115	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	230	ARG	1	0.870	0.937	36.158	0.030	0.030	0.000	0.000	0.000	0.000
235	A	231	ASN	0	0.013	-0.013	35.578	0.008	0.008	0.000	0.000	0.000	0.000
236	A	232	PHE	0	-0.034	-0.006	29.097	0.000	0.000	0.000	0.000	0.000	0.000
237	A	233	THR	0	-0.026	-0.004	31.321	0.000	0.000	0.000	0.000	0.000	0.000
238	A	234	VAL	0	0.029	0.009	31.721	0.007	0.007	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.837	-0.887	28.817	-0.081	-0.081	0.000	0.000	0.000	0.000
240	A	236	LYS	1	0.884	0.946	26.948	0.038	0.038	0.000	0.000	0.000	0.000
241	A	237	MET	0	-0.027	-0.008	26.847	0.008	0.008	0.000	0.000	0.000	0.000
242	A	238	SER	0	0.006	-0.014	28.032	0.018	0.018	0.000	0.000	0.000	0.000
243	A	239	ALA	0	-0.017	0.006	23.306	0.010	0.010	0.000	0.000	0.000	0.000
244	A	240	GLU	-1	-0.829	-0.908	22.945	0.042	0.042	0.000	0.000	0.000	0.000
245	A	241	ILE	0	0.003	-0.007	23.736	0.029	0.029	0.000	0.000	0.000	0.000
246	A	242	ASN	0	-0.057	-0.042	23.499	0.030	0.030	0.000	0.000	0.000	0.000
247	A	243	GLU	-1	-0.753	-0.829	16.756	0.165	0.165	0.000	0.000	0.000	0.000
248	A	244	ILE	0	-0.023	-0.019	20.131	0.048	0.048	0.000	0.000	0.000	0.000
249	A	245	ILE	0	-0.045	-0.036	22.236	0.034	0.034	0.000	0.000	0.000	0.000
250	A	246	ARG	1	0.836	0.886	13.902	-0.237	-0.237	0.000	0.000	0.000	0.000
251	A	247	VAL	0	0.003	-0.008	16.653	0.053	0.053	0.000	0.000	0.000	0.000
252	A	248	LEU	0	-0.056	-0.034	18.722	0.055	0.055	0.000	0.000	0.000	0.000
253	A	249	GLN	0	-0.044	-0.023	20.267	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.037	0.010	14.209	0.011	0.011	0.000	0.000	0.000	0.000
255	A	251	THR	0	-0.043	-0.039	17.606	0.056	0.056	0.000	0.000	0.000	0.000
256	A	252	SER	0	0.031	-0.012	17.683	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	253	TRP	0	-0.010	-0.007	13.651	0.106	0.106	0.000	0.000	0.000	0.000
258	A	254	ASP	-1	-0.912	-0.962	13.418	0.850	0.850	0.000	0.000	0.000	0.000
259	A	255	GLU	-1	-0.937	-0.952	14.602	0.412	0.412	0.000	0.000	0.000	0.000
260	A	256	ASP	-1	-0.867	-0.916	9.149	2.262	2.262	0.000	0.000	0.000	0.000
261	A	257	ALA	0	0.055	0.044	10.074	0.455	0.455	0.000	0.000	0.000	0.000
262	A	258	TRP	0	-0.049	-0.029	3.836	0.055	0.435	0.010	-0.124	-0.266	0.001

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