FMO DATABASE

FMODB ID: JQ4R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1820099.92425
FMO2-HF: Nuclear repulsion	1754190.766085
FMO2-HF: Total energy	-65909.158164
FMO2-MP2: Total energy	-66102.770372

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.
-11.305	-10.446	7.942	-4.589	-4.211	-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 : -0.014 / q_NPA : -0.011

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	0.005	0.014	3.195	-2.151	0.347	0.102	-1.434	-1.165	0.001
4	A	2	LYS	1	0.829	0.907	6.015	0.999	0.999	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.010	0.002	9.399	0.065	0.065	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.005	0.002	11.843	0.129	0.129	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.002	-0.020	14.613	0.003	0.003	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.013	0.018	18.656	0.049	0.049	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.007	-0.010	21.844	0.013	0.013	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.036	0.029	25.096	0.013	0.013	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.765	-0.870	28.691	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.012	0.010	31.646	0.004	0.004	0.000	0.000	0.000	0.000
13	A	11	PHE	0	-0.024	-0.006	26.659	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.776	-0.884	28.001	-0.181	-0.181	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.783	-0.884	27.221	-0.219	-0.219	0.000	0.000	0.000	0.000
16	A	14	LEU	0	0.053	0.002	25.922	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.773	-0.915	23.830	-0.297	-0.297	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.013	0.013	21.024	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	17	ILE	0	0.007	-0.013	21.110	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	18	TYR	0	-0.010	-0.003	19.588	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.015	0.008	17.406	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.004	0.003	16.206	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	21	HIS	0	-0.036	-0.020	16.268	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.774	0.860	11.889	0.723	0.723	0.000	0.000	0.000	0.000
25	A	23	ILE	0	0.033	0.010	11.079	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.956	0.981	11.072	0.288	0.288	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.943	-0.954	12.223	-0.505	-0.505	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.851	-0.905	7.818	-0.977	-0.977	0.000	0.000	0.000	0.000
29	A	27	GLY	0	-0.031	-0.007	7.700	-0.160	-0.160	0.000	0.000	0.000	0.000
30	A	28	HIS	0	-0.033	0.008	5.050	0.091	0.091	0.000	0.000	0.000	0.000
31	A	29	GLU	-1	-0.819	-0.868	8.638	-0.269	-0.269	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.067	-0.032	10.817	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	31	TYR	0	-0.029	-0.023	11.910	0.130	0.130	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.015	-0.019	16.505	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.035	0.016	20.049	0.029	0.029	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.008	-0.051	22.010	0.009	0.009	0.000	0.000	0.000	0.000
37	A	35	PHE	0	-0.008	-0.018	25.794	0.005	0.005	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.039	-0.027	28.668	0.012	0.012	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.830	0.895	23.648	0.183	0.183	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.001	0.006	26.850	0.015	0.015	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.804	0.903	27.227	0.154	0.154	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.023	0.004	25.092	0.010	0.010	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.022	-0.040	29.092	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.014	0.019	30.633	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.760	0.848	31.312	0.194	0.194	0.000	0.000	0.000	0.000
46	A	44	HIS	0	-0.110	-0.067	32.356	0.019	0.019	0.000	0.000	0.000	0.000
47	A	45	GLY	0	0.008	0.013	33.999	0.007	0.007	0.000	0.000	0.000	0.000
48	A	46	TYR	0	-0.024	-0.006	29.025	0.001	0.001	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.024	-0.012	29.483	0.001	0.001	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.023	-0.006	23.221	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.034	-0.020	22.816	0.035	0.035	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.020	-0.006	23.353	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.804	-0.894	19.407	-0.329	-0.329	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.030	-0.018	18.687	0.024	0.024	0.000	0.000	0.000	0.000
55	A	53	THR	0	-0.016	-0.038	22.357	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.003	-0.013	23.227	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.846	-0.910	24.353	-0.158	-0.158	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.805	-0.842	22.701	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	57	VAL	0	-0.028	-0.006	18.013	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.812	-0.886	17.509	-0.235	-0.235	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.038	-0.055	16.842	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.828	-0.899	14.241	-0.389	-0.389	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.989	-0.971	12.790	-0.299	-0.299	0.000	0.000	0.000	0.000
64	A	62	PHE	0	-0.034	-0.033	11.201	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.817	-0.906	7.198	-1.458	-1.458	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.005	-0.006	9.345	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.034	-0.016	11.448	0.073	0.073	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.009	0.000	15.114	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.018	-0.010	17.678	0.050	0.050	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.026	0.000	21.247	0.015	0.015	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.035	0.024	23.811	0.017	0.017	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.032	-0.017	27.522	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.833	0.870	30.820	0.152	0.152	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.014	0.018	28.334	0.003	0.003	0.000	0.000	0.000	0.000
75	A	73	PRO	0	0.056	0.019	26.844	0.005	0.005	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.850	-0.897	28.744	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	75	ILE	0	0.001	-0.002	31.265	0.010	0.010	0.000	0.000	0.000	0.000
78	A	76	VAL	0	0.028	0.009	25.375	0.005	0.005	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.849	0.928	28.424	0.174	0.174	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.034	-0.013	29.444	0.009	0.009	0.000	0.000	0.000	0.000
81	A	79	ASN	0	-0.015	0.006	27.955	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	GLU	-1	-0.897	-0.960	28.186	-0.149	-0.149	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.843	0.916	25.254	0.154	0.154	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.048	0.027	23.742	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.031	-0.003	23.506	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	84	MET	0	-0.029	-0.004	23.033	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.033	0.008	18.694	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	86	THR	0	-0.017	-0.030	19.459	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.679	0.816	20.375	0.183	0.183	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.767	0.861	17.628	0.271	0.271	0.000	0.000	0.000	0.000
91	A	89	MET	0	0.007	0.010	13.446	0.013	0.013	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.006	-0.016	16.048	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.829	-0.902	18.495	-0.199	-0.199	0.000	0.000	0.000	0.000
94	A	92	ASP	-1	-0.865	-0.916	14.739	-0.314	-0.314	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.946	-0.979	14.571	-0.455	-0.455	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.822	0.931	11.530	0.455	0.455	0.000	0.000	0.000	0.000
97	A	95	PRO	0	-0.016	-0.002	9.622	0.119	0.119	0.000	0.000	0.000	0.000
98	A	96	VAL	0	0.002	-0.006	12.838	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	97	ALA	0	0.018	0.032	16.142	0.048	0.048	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.013	-0.022	17.797	0.032	0.032	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.029	-0.003	21.587	0.010	0.010	0.000	0.000	0.000	0.000
102	A	100	CYS	0	0.010	0.002	24.530	0.020	0.020	0.000	0.000	0.000	0.000
103	A	101	HIS	0	0.064	0.028	28.366	0.003	0.003	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.048	0.043	24.744	0.009	0.009	0.000	0.000	0.000	0.000
105	A	103	PRO	0	-0.002	-0.020	25.055	0.000	0.000	0.000	0.000	0.000	0.000
106	A	104	GLN	0	0.020	0.003	26.281	0.016	0.016	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.004	-0.003	24.279	0.016	0.016	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.048	0.029	21.290	0.009	0.009	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.022	-0.008	25.375	0.013	0.013	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.058	-0.031	28.863	0.013	0.013	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.009	0.013	24.666	0.012	0.012	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.883	0.943	26.768	0.151	0.151	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.029	0.016	22.805	0.012	0.012	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.005	0.010	24.681	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.947	0.979	26.782	0.127	0.127	0.000	0.000	0.000	0.000
116	A	114	GLY	0	-0.042	-0.019	28.004	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.791	0.901	19.108	0.324	0.324	0.000	0.000	0.000	0.000
118	A	116	ARG	1	0.819	0.871	24.558	0.207	0.207	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.048	0.008	24.019	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.041	-0.035	25.251	0.025	0.025	0.000	0.000	0.000	0.000
121	A	119	SER	0	0.024	0.014	26.422	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.014	0.008	28.494	0.010	0.010	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.004	0.006	31.404	0.003	0.003	0.000	0.000	0.000	0.000
124	A	122	THR	0	-0.052	-0.033	34.226	0.005	0.005	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.014	0.007	29.838	0.004	0.004	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.839	0.905	33.019	0.124	0.124	0.000	0.000	0.000	0.000
127	A	125	ASP	-1	-0.784	-0.864	33.956	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.891	-0.934	33.690	-0.140	-0.140	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.007	-0.010	28.998	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	128	ILE	0	0.003	0.009	31.447	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ASN	0	-0.096	-0.063	33.890	0.009	0.009	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.061	-0.021	30.340	0.004	0.004	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.030	-0.021	30.849	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.009	0.022	28.068	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.836	-0.895	29.063	-0.152	-0.152	0.000	0.000	0.000	0.000
136	A	134	TRP	0	-0.018	-0.028	28.861	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	135	ILE	0	-0.014	-0.012	28.423	0.014	0.014	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.867	-0.917	29.474	-0.178	-0.178	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.003	-0.010	27.242	0.009	0.009	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.790	-0.856	24.306	-0.260	-0.260	0.000	0.000	0.000	0.000
141	A	139	VAL	0	-0.014	-0.002	20.105	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	140	VAL	0	-0.069	-0.008	22.788	0.026	0.026	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.015	0.002	17.249	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.801	-0.892	19.477	-0.234	-0.234	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.034	0.022	17.295	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	144	ASN	0	0.013	0.027	14.600	0.004	0.004	0.000	0.000	0.000	0.000
147	A	145	TRP	0	-0.045	-0.007	15.567	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	146	VAL	0	0.014	0.001	15.703	0.027	0.027	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.020	-0.005	18.705	0.008	0.008	0.000	0.000	0.000	0.000
150	A	148	SER	0	0.023	-0.032	22.192	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.761	0.839	24.575	0.205	0.205	0.000	0.000	0.000	0.000
152	A	150	HIS	0	-0.002	0.001	27.665	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.061	0.009	26.902	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	152	GLY	0	-0.018	0.001	27.022	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.727	-0.840	25.046	-0.231	-0.231	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.049	-0.015	22.400	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	155	TYR	0	-0.035	-0.046	20.831	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.013	0.013	19.900	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	157	TRP	0	0.008	-0.006	19.488	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	158	MET	0	-0.016	-0.002	16.095	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.760	0.875	15.085	0.240	0.240	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.797	-0.882	15.380	-0.426	-0.426	0.000	0.000	0.000	0.000
163	A	161	PHE	0	0.060	0.019	13.430	-0.085	-0.085	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.032	0.016	10.277	-0.126	-0.126	0.000	0.000	0.000	0.000
165	A	163	LYS	1	0.765	0.878	9.210	0.179	0.179	0.000	0.000	0.000	0.000
166	A	164	LEU	0	-0.028	-0.009	9.421	0.031	0.031	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.027	-0.014	7.270	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	166	HIS	0	-0.009	0.004	1.935	-5.616	-7.255	7.840	-3.155	-3.046	-0.031

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