FMO DATABASE

FMODB ID: 89G6Y

Calculation Name: 3L18-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3L18

Chain ID: A

ChEMBL ID:
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UniProt ID: B6YXG0

Base Structure: X-ray

Registration Date: 2023-09-22

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1814131.706515
FMO2-HF: Nuclear repulsion	1748223.427973
FMO2-HF: Total energy	-65908.278543
FMO2-MP2: Total energy	-66101.875019

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:-1:ALA)

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

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.
-11.832	-9.714	6.534	-4.061	-4.592	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.012

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	MET	0	-0.003	0.008	3.743	-1.148	1.026	-0.008	-1.124	-1.042	0.003
4	A	2	LYS	1	0.840	0.908	6.169	1.139	1.139	0.000	0.000	0.000	0.000
5	A	3	VAL	0	-0.004	-0.011	9.629	0.040	0.040	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.005	0.008	11.975	0.134	0.134	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.004	-0.019	14.970	0.002	0.002	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.001	0.008	18.588	0.048	0.048	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.011	-0.007	21.835	0.016	0.016	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.027	0.022	24.994	0.011	0.011	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.808	-0.896	28.511	-0.185	-0.185	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.053	-0.032	31.570	0.002	0.002	0.000	0.000	0.000	0.000
13	A	11	PHE	0	-0.011	0.009	26.951	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.853	-0.925	27.832	-0.186	-0.186	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.777	-0.903	26.887	-0.228	-0.228	0.000	0.000	0.000	0.000
16	A	14	LEU	0	0.043	0.000	25.597	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.771	-0.910	23.550	-0.301	-0.301	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.011	0.013	21.183	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	17	ILE	0	0.009	-0.017	20.953	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	18	TYR	0	0.001	0.000	18.672	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.011	0.009	17.083	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.009	0.009	15.871	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	21	HIS	0	-0.021	-0.018	15.977	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.824	0.913	12.079	0.658	0.658	0.000	0.000	0.000	0.000
25	A	23	ILE	0	0.036	0.005	10.701	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.966	0.986	10.972	0.292	0.292	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-1.002	-0.995	12.341	-0.456	-0.456	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.907	-0.940	7.733	-1.010	-1.010	0.000	0.000	0.000	0.000
29	A	27	GLY	0	-0.046	-0.013	7.618	-0.196	-0.196	0.000	0.000	0.000	0.000
30	A	28	HIS	0	0.009	0.027	4.640	-0.028	0.096	-0.001	-0.019	-0.105	0.000
31	A	29	GLU	-1	-0.891	-0.916	8.839	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.063	-0.026	11.461	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	31	TYR	0	0.028	0.016	12.162	0.083	0.083	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.019	-0.022	16.913	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.051	0.028	20.352	0.033	0.033	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.029	-0.063	22.183	0.009	0.009	0.000	0.000	0.000	0.000
37	A	35	PHE	0	-0.012	-0.011	25.845	0.003	0.003	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.030	-0.018	29.094	0.010	0.010	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.882	0.942	23.854	0.205	0.205	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.006	0.010	27.668	0.013	0.013	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.941	0.971	27.782	0.141	0.141	0.000	0.000	0.000	0.000
42	A	40	ILE	0	0.018	0.024	25.493	0.008	0.008	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.062	-0.043	29.574	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.031	0.031	30.606	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.794	0.871	31.259	0.200	0.200	0.000	0.000	0.000	0.000
46	A	44	HIS	0	-0.074	-0.035	32.322	0.020	0.020	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.010	-0.001	33.746	0.006	0.006	0.000	0.000	0.000	0.000
48	A	46	TYR	0	-0.026	-0.001	28.825	0.004	0.004	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.026	-0.019	29.665	0.000	0.000	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.007	0.002	23.408	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.032	-0.023	24.207	0.029	0.029	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.028	-0.003	23.553	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.865	-0.924	19.645	-0.363	-0.363	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.055	-0.031	18.971	0.022	0.022	0.000	0.000	0.000	0.000
55	A	53	THR	0	-0.019	-0.022	22.762	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.016	-0.013	23.487	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.919	-0.972	24.150	-0.180	-0.180	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.831	-0.896	22.866	-0.209	-0.209	0.000	0.000	0.000	0.000
59	A	57	VAL	0	-0.037	-0.002	18.534	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.798	-0.886	17.870	-0.281	-0.281	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.029	-0.041	16.802	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.912	-0.959	14.693	-0.434	-0.434	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-1.007	-0.994	13.094	-0.379	-0.379	0.000	0.000	0.000	0.000
64	A	62	PHE	0	-0.048	-0.029	11.614	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.801	-0.896	7.313	-1.576	-1.576	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.009	-0.005	9.375	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.033	-0.011	11.454	0.094	0.094	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.003	0.004	15.053	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.018	-0.023	17.497	0.050	0.050	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.004	-0.012	21.035	0.021	0.021	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.042	0.028	23.491	0.017	0.017	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.028	-0.021	27.231	0.002	0.002	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.946	0.947	30.591	0.160	0.160	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.007	0.012	28.275	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	PRO	0	0.060	0.033	26.916	0.004	0.004	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.917	-0.957	28.934	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.025	-0.012	31.285	0.010	0.010	0.000	0.000	0.000	0.000
78	A	76	VAL	0	0.018	0.003	25.426	0.004	0.004	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.888	0.945	28.561	0.188	0.188	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.045	-0.017	29.634	0.009	0.009	0.000	0.000	0.000	0.000
81	A	79	ASN	0	-0.013	0.007	28.022	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	GLU	-1	-0.898	-0.965	28.494	-0.165	-0.165	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.915	0.964	25.720	0.175	0.175	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.046	0.033	23.975	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.020	-0.001	23.509	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	84	MET	0	-0.034	-0.011	23.574	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.031	0.011	18.892	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	86	THR	0	-0.007	-0.015	19.521	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.887	0.952	20.054	0.192	0.192	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.894	0.959	18.074	0.306	0.306	0.000	0.000	0.000	0.000
91	A	89	MET	0	0.004	0.009	13.539	0.012	0.012	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.004	-0.018	15.835	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.992	-1.009	18.024	-0.248	-0.248	0.000	0.000	0.000	0.000
94	A	92	ASP	-1	-0.953	-0.962	14.592	-0.368	-0.368	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.983	-0.994	14.354	-0.512	-0.512	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.856	0.946	11.075	0.600	0.600	0.000	0.000	0.000	0.000
97	A	95	PRO	0	0.002	0.001	9.356	0.155	0.155	0.000	0.000	0.000	0.000
98	A	96	VAL	0	0.007	0.002	12.594	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	97	ALA	0	-0.004	0.006	15.907	0.047	0.047	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.009	0.003	17.686	0.026	0.026	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.039	-0.008	21.445	0.005	0.005	0.000	0.000	0.000	0.000
102	A	100	CYS	0	-0.008	0.002	24.271	0.020	0.020	0.000	0.000	0.000	0.000
103	A	101	HIS	0	0.018	-0.009	28.070	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.037	0.035	24.683	0.006	0.006	0.000	0.000	0.000	0.000
105	A	103	PRO	0	-0.007	-0.026	24.869	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	104	GLN	0	0.012	0.002	26.208	0.004	0.004	0.000	0.000	0.000	0.000
107	A	105	ILE	0	0.007	0.001	24.066	0.016	0.016	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.048	0.023	21.157	0.007	0.007	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.025	-0.007	25.182	0.012	0.012	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.044	-0.018	28.793	0.011	0.011	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.006	0.003	24.468	0.013	0.013	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.845	0.917	26.344	0.161	0.161	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.057	0.033	22.584	0.010	0.010	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.002	0.007	24.239	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.950	0.982	26.599	0.145	0.145	0.000	0.000	0.000	0.000
116	A	114	GLY	0	-0.044	-0.017	27.538	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.809	0.902	19.173	0.344	0.344	0.000	0.000	0.000	0.000
118	A	116	ARG	1	0.949	0.977	24.622	0.224	0.224	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.025	0.002	24.020	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.030	-0.022	25.031	0.029	0.029	0.000	0.000	0.000	0.000
121	A	119	SER	0	0.033	0.015	26.265	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.014	0.012	28.349	0.015	0.015	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.014	0.009	31.236	0.002	0.002	0.000	0.000	0.000	0.000
124	A	122	THR	0	-0.091	-0.055	34.031	0.007	0.007	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.038	0.032	29.836	0.004	0.004	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.915	0.974	33.023	0.129	0.129	0.000	0.000	0.000	0.000
127	A	125	ASP	-1	-0.884	-0.955	34.065	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.916	-0.954	33.831	-0.149	-0.149	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.039	-0.026	29.005	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	128	ILE	0	0.012	0.006	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	129	ASN	0	-0.029	-0.012	33.856	0.006	0.006	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.086	-0.026	30.400	0.004	0.004	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.050	-0.034	30.883	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.005	0.015	27.978	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.927	-0.973	29.195	-0.150	-0.150	0.000	0.000	0.000	0.000
136	A	134	TRP	0	-0.003	-0.031	28.962	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	135	ILE	0	-0.039	-0.018	27.743	0.015	0.015	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.891	-0.937	29.247	-0.179	-0.179	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.014	-0.020	26.847	0.011	0.011	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.838	-0.840	24.287	-0.234	-0.234	0.000	0.000	0.000	0.000
141	A	139	VAL	0	-0.013	0.001	19.592	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	140	VAL	0	-0.057	-0.003	22.373	0.030	0.030	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.013	0.002	16.828	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.820	-0.898	19.443	-0.257	-0.257	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.032	0.016	17.076	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	144	ASN	0	0.015	0.024	14.429	0.011	0.011	0.000	0.000	0.000	0.000
147	A	145	TRP	0	-0.037	-0.013	15.490	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	146	VAL	0	0.024	0.015	15.296	0.044	0.044	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.011	0.007	18.407	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	SER	0	0.021	-0.035	21.888	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.769	0.875	24.091	0.209	0.209	0.000	0.000	0.000	0.000
152	A	150	HIS	0	0.033	0.006	27.220	0.002	0.002	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.057	0.014	26.288	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	152	GLY	0	-0.027	-0.002	26.547	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.719	-0.851	24.452	-0.233	-0.233	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.057	-0.024	22.012	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	155	TYR	0	-0.098	-0.129	20.352	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.026	0.013	19.342	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	157	TRP	0	0.018	-0.001	18.967	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	158	MET	0	0.006	0.007	15.472	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.841	0.943	14.490	0.241	0.241	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.789	-0.902	14.483	-0.444	-0.444	0.000	0.000	0.000	0.000
163	A	161	PHE	0	0.053	0.017	13.204	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.029	0.006	10.040	-0.166	-0.166	0.000	0.000	0.000	0.000
165	A	163	LYS	1	0.789	0.898	8.751	0.161	0.161	0.000	0.000	0.000	0.000
166	A	164	LEU	0	-0.048	-0.027	8.894	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.032	-0.013	7.111	-0.156	-0.156	0.000	0.000	0.000	0.000
168	A	166	HIS	0	0.013	0.019	2.050	-6.462	-6.642	6.543	-2.918	-3.445	-0.033

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