FMO DATABASE

FMODB ID: 3Q28L

Calculation Name: 2E8B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E8B

Chain ID: A

ChEMBL ID:

UniProt ID: O67413

Base Structure: X-ray

Registration Date: 2023-06-21

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2135769.95732
FMO2-HF: Nuclear repulsion	2062281.563879
FMO2-HF: Total energy	-73488.393441
FMO2-MP2: Total energy	-73707.238792

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-18.337	-6.661	10.431	-7.189	-14.917	0.025

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.131 / q_NPA : 0.048

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	6	TRP	0	0.062	0.014	2.504	-5.376	-0.866	1.288	-2.116	-3.682	0.004
4	A	7	ARG	1	0.931	0.974	3.947	0.488	0.851	-0.001	-0.046	-0.316	0.000
5	A	8	LYS	1	0.878	0.957	4.401	-0.558	-0.341	-0.001	-0.033	-0.182	0.000
6	A	9	GLY	0	0.099	0.064	3.819	0.527	0.727	-0.001	-0.037	-0.163	0.000
7	A	10	SER	0	-0.093	-0.048	3.962	0.544	0.855	0.000	-0.093	-0.218	0.000
8	A	11	LEU	0	0.035	-0.004	2.320	-1.125	-0.023	3.431	-1.305	-3.228	-0.001
9	A	12	SER	0	0.034	0.025	2.739	-0.454	0.654	0.511	-0.546	-1.072	0.000
10	A	13	LYS	1	0.834	0.898	4.217	-2.214	-2.172	0.000	-0.008	-0.034	0.000
11	A	14	VAL	0	0.036	0.054	5.889	-0.166	-0.166	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.058	-0.061	5.846	-0.556	-0.556	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.062	-0.044	7.703	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	17	CYS	0	0.001	0.007	10.074	0.067	0.067	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.016	-0.023	11.908	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.017	0.001	15.204	0.012	0.012	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.021	-0.011	17.217	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.020	0.002	20.427	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.024	0.001	23.283	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.057	0.019	26.136	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.812	0.881	29.760	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.042	-0.050	31.796	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.937	0.970	26.079	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.765	0.888	31.887	0.009	0.009	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.052	0.013	33.846	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.055	0.023	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.887	-0.944	39.430	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.825	-0.909	36.157	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.783	0.890	35.157	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.075	0.034	34.103	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.032	0.014	33.707	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.026	-0.031	29.852	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.791	-0.858	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.028	-0.013	29.642	0.002	0.002	0.000	0.000	0.000	0.000
35	A	38	LYN	0	0.030	0.028	24.754	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.034	0.012	25.734	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.933	0.970	24.631	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.865	0.903	24.185	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.070	-0.010	20.677	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.022	0.009	20.020	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.806	-0.874	19.261	0.011	0.011	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.930	0.940	17.900	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.046	-0.002	15.456	0.023	0.023	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.001	-0.010	14.407	0.017	0.017	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.899	-0.945	14.393	0.035	0.035	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.042	-0.029	11.012	0.034	0.034	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.043	0.026	10.128	0.099	0.099	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.822	0.924	9.706	0.075	0.075	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.029	-0.039	9.373	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.030	-0.003	4.233	-0.031	0.112	-0.001	-0.018	-0.124	0.000
51	A	54	PHE	0	0.033	0.004	5.758	-0.723	-0.723	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.859	0.941	7.493	0.320	0.320	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.855	-0.907	9.737	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.023	-0.024	11.489	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	58	TYR	0	-0.032	-0.025	13.805	0.006	0.006	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.010	0.012	17.107	0.010	0.010	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.013	-0.003	19.326	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.002	-0.004	21.871	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.767	0.876	25.479	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.880	-0.941	28.454	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.900	0.949	25.997	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.769	-0.874	28.094	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.793	0.917	28.559	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.023	-0.044	24.638	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.024	-0.007	25.270	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.049	-0.020	24.925	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.019	-0.004	21.292	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.024	-0.002	21.641	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.030	0.021	19.376	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.004	0.003	18.265	0.003	0.003	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.012	0.008	20.329	0.002	0.002	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.030	-0.014	20.070	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.021	-0.015	23.033	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.812	-0.898	25.693	0.017	0.017	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.797	-0.903	27.170	0.014	0.014	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.002	0.024	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.753	-0.866	32.002	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.834	-0.890	33.155	0.010	0.010	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.026	-0.031	29.475	0.001	0.001	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.023	0.024	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.013	-0.015	24.050	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.014	0.020	23.956	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.058	0.043	24.929	0.004	0.004	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.019	0.029	23.342	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.009	-0.012	18.983	0.001	0.001	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.031	-0.038	20.813	0.004	0.004	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.013	-0.019	22.876	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.032	-0.015	17.509	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.010	0.003	16.882	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.860	0.926	19.545	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.017	0.007	18.892	0.001	0.001	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.015	0.017	16.239	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.896	0.943	15.259	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.765	-0.845	10.209	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.747	-0.849	14.293	0.138	0.138	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.023	-0.021	11.475	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.017	0.015	11.058	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	PHE	0	0.044	0.004	8.710	0.026	0.026	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.028	-0.013	11.283	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.013	0.000	12.306	0.008	0.008	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.010	-0.030	15.581	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.027	0.015	18.300	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.854	-0.908	20.419	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.018	0.012	16.898	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	108	PRO	0	-0.026	-0.022	18.700	0.007	0.007	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.012	0.012	17.522	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.007	0.030	13.030	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.921	0.939	10.177	0.113	0.113	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.891	0.945	5.908	-1.203	-1.203	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.807	-0.902	5.558	0.370	0.370	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.027	0.001	6.093	-0.367	-0.367	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.020	-0.007	6.778	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.071	-0.035	2.204	-2.731	-0.605	5.189	-2.520	-4.796	0.025
114	A	117	TYR	0	0.061	0.033	4.600	-0.638	-0.372	-0.001	-0.020	-0.245	0.000
115	A	118	VAL	0	-0.005	-0.002	5.914	0.203	0.203	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.074	-0.041	3.841	-0.197	0.034	0.000	-0.030	-0.200	0.000
117	A	120	GLU	-1	-1.001	-0.989	3.467	-4.466	-3.409	0.017	-0.417	-0.657	-0.003
118	A	121	ASN	0	-0.025	-0.023	5.572	0.178	0.178	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.044	-0.009	8.786	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.887	0.939	10.751	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.783	-0.846	14.103	0.190	0.190	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.012	0.011	16.243	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.039	-0.008	16.142	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.008	0.017	12.752	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.030	-0.012	14.056	0.022	0.022	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.044	0.034	13.332	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.791	0.892	14.749	0.057	0.057	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.032	0.017	16.407	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.775	-0.872	18.863	-0.075	-0.075	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.848	0.948	21.032	0.030	0.030	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.010	0.008	19.403	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.023	-0.034	17.210	0.019	0.019	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.009	-0.001	17.863	0.012	0.012	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.029	0.003	18.512	0.011	0.011	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.025	-0.001	13.170	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.032	0.014	12.895	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.046	0.003	9.194	0.009	0.009	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.012	-0.032	12.390	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.028	-0.003	14.899	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.817	0.888	16.646	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.794	0.873	17.571	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.019	-0.004	19.183	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.020	-0.004	22.263	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.892	-0.936	23.729	0.040	0.040	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.855	0.902	25.561	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.024	-0.019	21.735	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.852	-0.910	26.316	0.025	0.025	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.869	-0.911	29.014	0.028	0.028	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.812	0.872	28.784	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.009	-0.009	27.123	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.947	0.979	31.342	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.824	0.899	34.004	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.040	0.037	34.725	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.801	-0.850	32.591	0.016	0.016	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.056	-0.070	30.037	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.830	0.884	28.827	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.068	0.023	22.574	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.005	-0.010	25.201	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.025	-0.003	27.088	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.035	0.014	23.044	0.001	0.001	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.003	-0.011	20.735	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.916	0.962	24.154	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.864	-0.887	27.296	0.037	0.037	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.013	-0.011	22.238	0.001	0.001	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.021	0.031	23.441	0.008	0.008	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.110	-0.092	19.682	0.009	0.009	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.017	-0.007	15.960	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.761	-0.875	16.438	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.006	0.000	10.583	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.915	-0.960	13.898	-0.162	-0.162	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.055	-0.022	11.105	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	175	PRO	0	0.073	0.028	9.680	0.045	0.045	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.786	-0.890	12.944	-0.137	-0.137	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.930	-0.964	12.930	-0.310	-0.310	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.041	-0.031	8.268	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.778	0.890	12.938	0.194	0.194	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.021	0.009	13.795	0.047	0.047	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.053	-0.038	12.620	0.030	0.030	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.013	-0.009	13.940	0.030	0.030	0.000	0.000	0.000	0.000
180	A	183	LEU	0	0.001	0.014	17.541	0.009	0.009	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.007	-0.024	20.849	0.005	0.005	0.000	0.000	0.000	0.000
182	A	185	MET	0	0.010	0.010	23.667	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.010	-0.014	26.390	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.006	0.019	28.818	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.966	1.000	31.671	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)