FMO DATABASE

FMODB ID: N1RJQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2126024.484647
FMO2-HF: Nuclear repulsion	2052537.80156
FMO2-HF: Total energy	-73486.683087
FMO2-MP2: Total energy	-73705.50756

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.
-12.684	-7.56	24.51	-11.045	-18.587	0.03

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 : 0.103 / q_NPA : 0.018

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	0.075	-0.008	2.312	-8.133	-1.600	2.149	-3.694	-4.987	0.017
4	A	7	ARG	1	0.961	0.996	3.822	-0.264	0.038	-0.001	-0.032	-0.269	0.000
5	A	8	LYS	1	0.910	0.978	4.450	-0.083	0.010	-0.001	-0.028	-0.064	0.000
6	A	9	GLY	0	0.046	0.021	4.435	0.665	0.757	-0.001	-0.005	-0.086	0.000
7	A	10	SER	0	-0.120	-0.049	4.470	0.641	0.798	-0.001	-0.018	-0.138	0.000
8	A	11	LEU	0	0.042	0.008	2.176	-0.871	-1.515	7.628	-2.216	-4.767	0.003
9	A	12	SER	0	0.059	0.041	2.782	-0.831	0.270	0.515	-0.536	-1.080	-0.001
10	A	13	LYS	1	0.928	0.954	4.277	-1.408	-1.390	0.001	-0.011	-0.008	0.000
11	A	14	VAL	0	0.015	0.033	6.030	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.048	-0.047	6.023	-0.862	-0.862	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.009	-0.002	8.134	0.026	0.026	0.000	0.000	0.000	0.000
14	A	17	CYS	0	-0.035	-0.005	9.995	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.000	-0.020	11.804	0.044	0.044	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.028	0.004	15.086	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.037	-0.022	16.934	0.025	0.025	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.037	0.007	20.118	0.002	0.002	0.000	0.000	0.000	0.000
19	A	22	GLY	0	-0.040	-0.004	23.114	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.053	0.015	25.832	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.945	0.972	29.475	0.053	0.053	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.009	-0.008	31.161	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	26	LYS	1	1.003	1.004	27.863	0.091	0.091	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.910	0.970	31.799	0.068	0.068	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.018	-0.011	33.737	0.002	0.002	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.025	0.006	37.442	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.896	-0.948	39.649	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.893	-0.936	36.246	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.883	0.942	35.234	0.044	0.044	0.000	0.000	0.000	0.000
30	A	33	LEU	0	0.089	0.040	34.257	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.040	0.018	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.043	-0.031	29.718	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.891	-0.946	29.489	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.028	-0.017	29.778	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	38	LYN	0	0.001	0.004	24.939	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.050	0.013	25.792	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.942	0.981	24.778	0.057	0.057	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.930	0.962	24.217	0.061	0.061	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.045	-0.012	20.891	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.043	0.027	20.016	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.885	-0.941	19.376	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.907	0.959	17.988	0.091	0.091	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.034	0.000	15.113	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.024	0.003	14.460	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.914	-0.958	14.662	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.032	-0.014	10.747	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.023	0.029	10.277	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.855	0.940	9.863	0.229	0.229	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.041	-0.042	9.560	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.039	-0.015	4.431	0.082	0.240	-0.001	-0.025	-0.132	0.000
51	A	54	PHE	0	0.010	0.007	5.576	-0.923	-0.923	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.903	0.946	7.972	0.681	0.681	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.918	-0.951	10.106	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.015	-0.011	11.889	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.004	0.009	14.186	0.057	0.057	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.019	0.024	17.231	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.001	0.003	19.351	0.012	0.012	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.009	-0.016	21.816	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.799	0.888	25.351	0.079	0.079	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.888	-0.940	28.621	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.939	0.955	26.186	0.083	0.083	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.833	-0.927	28.356	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.860	0.965	28.470	0.083	0.083	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.040	-0.055	24.681	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	SER	0	0.071	0.045	25.528	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.064	-0.028	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.007	0.006	21.197	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.038	-0.009	22.071	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.002	0.004	19.548	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.017	0.007	18.756	0.014	0.014	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.028	0.002	20.707	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.055	-0.032	19.990	0.008	0.008	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.029	-0.029	23.086	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.844	-0.907	25.717	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.935	-1.001	27.201	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.001	0.024	28.608	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.865	-0.927	31.936	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.877	-0.890	33.000	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.014	-0.015	29.684	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.015	0.008	28.579	0.002	0.002	0.000	0.000	0.000	0.000
81	A	84	SER	0	0.016	-0.009	23.322	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.009	0.021	23.509	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	86	ILE	0	0.055	0.038	24.730	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.014	0.023	23.092	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.018	-0.011	18.366	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.004	0.001	20.794	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.011	-0.017	22.921	0.002	0.002	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.021	-0.003	17.612	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.027	0.007	17.002	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.978	1.005	19.590	0.078	0.078	0.000	0.000	0.000	0.000
91	A	94	HIS	0	-0.023	0.007	19.280	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.001	0.004	16.451	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.934	0.963	16.429	0.147	0.147	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.826	-0.909	10.960	-0.362	-0.362	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.822	-0.925	14.619	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.024	0.012	11.019	0.009	0.009	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.003	0.012	11.100	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	101	PHE	0	0.032	-0.001	7.960	0.020	0.020	0.000	0.000	0.000	0.000
99	A	102	VAL	0	-0.028	-0.010	10.820	0.035	0.035	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.020	-0.005	11.813	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.022	-0.041	14.761	0.022	0.022	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.029	0.008	17.818	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.914	-0.932	19.833	-0.128	-0.128	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.017	0.002	16.586	0.006	0.006	0.000	0.000	0.000	0.000
105	A	108	PRO	0	-0.056	-0.034	18.203	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	109	LEU	0	0.028	0.004	17.076	0.012	0.012	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.014	0.026	12.543	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.993	0.996	10.065	0.181	0.181	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.897	0.942	6.238	-1.366	-1.366	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.860	-0.944	4.919	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.009	-0.003	5.795	-0.418	-0.418	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.021	-0.007	6.241	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.053	-0.034	1.805	1.693	-2.190	14.142	-4.218	-6.041	0.013
114	A	117	TYR	0	0.063	0.047	4.189	-0.337	-0.024	-0.001	-0.055	-0.257	0.000
115	A	118	VAL	0	-0.010	-0.004	6.037	0.343	0.343	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.083	-0.051	2.961	-0.774	-0.122	0.082	-0.195	-0.539	-0.002
117	A	120	GLU	-1	-0.984	-0.980	4.433	0.071	0.303	-0.001	-0.012	-0.219	0.000
118	A	121	ASN	0	-0.052	-0.029	6.142	0.172	0.172	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.048	-0.020	8.413	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	123	LYS	1	0.941	0.969	10.030	-0.072	-0.072	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.938	-0.946	13.437	0.040	0.040	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.002	-0.002	15.714	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	VAL	0	0.036	-0.013	15.228	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.006	0.024	11.996	0.037	0.037	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.045	-0.020	13.148	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.060	0.030	13.456	0.011	0.011	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.825	0.915	14.933	0.130	0.130	0.000	0.000	0.000	0.000
128	A	131	THR	0	0.054	0.048	16.533	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.817	-0.901	18.638	-0.098	-0.098	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.928	0.964	21.364	0.134	0.134	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.003	0.010	19.597	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.041	-0.053	17.220	0.009	0.009	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.007	0.000	17.423	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.032	0.000	17.672	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.045	0.022	12.930	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.040	0.014	11.744	0.011	0.011	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.055	0.007	8.470	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	141	TYR	0	-0.007	-0.037	11.614	0.065	0.065	0.000	0.000	0.000	0.000
139	A	142	SER	0	0.046	0.028	14.330	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.856	0.915	16.246	0.097	0.097	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.923	0.969	18.595	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.027	-0.005	18.427	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.033	-0.015	21.896	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.879	-0.934	23.589	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.904	0.950	25.224	0.030	0.030	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.025	-0.028	21.418	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.915	-0.959	26.032	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	151	GLU	-1	-0.904	-0.951	28.624	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.808	0.879	27.874	0.045	0.045	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.008	0.010	26.753	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.956	0.997	31.024	0.035	0.035	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.837	0.906	33.715	0.031	0.031	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.043	0.038	34.354	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.804	-0.855	31.876	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.052	-0.098	29.681	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.812	0.880	28.333	0.041	0.041	0.000	0.000	0.000	0.000
157	A	160	ILE	0	0.064	0.018	21.877	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	TRP	0	0.004	0.002	24.509	0.004	0.004	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.010	-0.006	26.143	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.014	0.010	22.650	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.014	0.000	19.914	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.925	0.966	23.486	0.052	0.052	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.904	-0.931	26.347	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.020	-0.011	21.649	0.004	0.004	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.032	0.035	22.871	0.008	0.008	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.084	-0.070	18.831	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.028	-0.005	15.675	0.013	0.013	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.841	-0.925	16.395	-0.115	-0.115	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.004	0.002	10.772	0.011	0.011	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.940	-0.974	14.170	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.057	-0.036	11.372	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	175	PRO	0	0.043	0.020	9.458	0.044	0.044	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.812	-0.931	12.710	-0.179	-0.179	0.000	0.000	0.000	0.000
174	A	177	GLU	-1	-0.923	-0.960	12.750	-0.249	-0.249	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.027	-0.024	7.854	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.841	0.956	12.557	0.180	0.180	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.018	0.004	14.066	0.027	0.027	0.000	0.000	0.000	0.000
178	A	181	THR	0	-0.049	-0.038	12.101	0.005	0.005	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.017	-0.017	14.197	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.029	0.011	17.064	0.016	0.016	0.000	0.000	0.000	0.000
181	A	184	ASN	0	0.014	-0.001	20.378	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	MET	0	0.016	0.000	23.080	0.006	0.006	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.104	-0.104	25.672	0.008	0.008	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.059	-0.063	28.816	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	LYS	1	1.096	1.145	31.414	0.054	0.054	0.000	0.000	0.000	0.000

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