FMO DATABASE

FMODB ID: NNZ7Q

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	OptHSide
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	-1817120.193692
FMO2-HF: Nuclear repulsion	1751211.204942
FMO2-HF: Total energy	-65908.98875
FMO2-MP2: Total energy	-66102.683018

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.
-11.562	-9.219	6.44	-4.132	-4.65	-0.029

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	0.011	0.019	3.806	-1.250	0.995	-0.012	-1.159	-1.073	0.004
4	A	2	LYS	1	0.826	0.899	6.277	1.059	1.059	0.000	0.000	0.000	0.000
5	A	3	VAL	0	-0.005	-0.011	9.694	0.040	0.040	0.000	0.000	0.000	0.000
6	A	4	LEU	0	-0.006	0.005	12.087	0.126	0.126	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.003	-0.018	14.897	0.003	0.003	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.010	0.013	18.701	0.046	0.046	0.000	0.000	0.000	0.000
9	A	7	SER	0	0.005	-0.011	21.944	0.015	0.015	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.038	0.030	25.106	0.011	0.011	0.000	0.000	0.000	0.000
11	A	9	ASP	-1	-0.805	-0.903	28.623	-0.182	-0.182	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.001	-0.001	31.685	0.002	0.002	0.000	0.000	0.000	0.000
13	A	11	PHE	0	-0.007	0.007	26.843	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.780	-0.878	27.891	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	13	ASP	-1	-0.767	-0.887	26.984	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	14	LEU	0	0.038	-0.003	25.678	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.778	-0.916	23.647	-0.296	-0.296	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.013	0.013	21.379	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	17	ILE	0	0.005	-0.017	21.042	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	18	TYR	0	-0.003	-0.001	19.132	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	19	PRO	0	0.019	0.011	17.176	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.016	0.006	15.954	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	21	HIS	0	-0.020	-0.019	16.045	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.770	0.858	11.778	0.693	0.693	0.000	0.000	0.000	0.000
25	A	23	ILE	0	0.029	0.005	10.829	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	24	LYS	1	0.962	0.983	11.031	0.293	0.293	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.951	-0.952	12.367	-0.474	-0.474	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.873	-0.916	7.777	-1.026	-1.026	0.000	0.000	0.000	0.000
29	A	27	GLY	0	-0.041	-0.012	7.627	-0.222	-0.222	0.000	0.000	0.000	0.000
30	A	28	HIS	0	0.003	0.021	4.730	0.065	0.195	-0.001	-0.021	-0.107	0.000
31	A	29	GLU	-1	-0.841	-0.875	8.839	-0.310	-0.310	0.000	0.000	0.000	0.000
32	A	30	VAL	0	-0.057	-0.027	11.519	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	31	TYR	0	-0.023	-0.022	12.203	0.117	0.117	0.000	0.000	0.000	0.000
34	A	32	VAL	0	-0.013	-0.019	16.978	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.051	0.029	20.420	0.032	0.032	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.024	-0.062	22.270	0.008	0.008	0.000	0.000	0.000	0.000
37	A	35	PHE	0	-0.016	-0.013	25.950	0.004	0.004	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.036	-0.027	29.158	0.011	0.011	0.000	0.000	0.000	0.000
39	A	37	ARG	1	0.848	0.907	24.114	0.196	0.196	0.000	0.000	0.000	0.000
40	A	38	GLY	0	0.014	0.017	27.735	0.013	0.013	0.000	0.000	0.000	0.000
41	A	39	LYS	1	0.875	0.946	27.843	0.154	0.154	0.000	0.000	0.000	0.000
42	A	40	ILE	0	-0.012	0.010	25.532	0.010	0.010	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.050	-0.048	29.579	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.031	0.031	30.685	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.747	0.836	31.349	0.194	0.194	0.000	0.000	0.000	0.000
46	A	44	HIS	0	-0.104	-0.060	32.007	0.020	0.020	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.004	0.003	33.806	0.006	0.006	0.000	0.000	0.000	0.000
48	A	46	TYR	0	-0.025	-0.001	28.889	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	SER	0	-0.024	-0.022	29.665	0.000	0.000	0.000	0.000	0.000	0.000
50	A	48	VAL	0	-0.002	0.004	23.447	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.028	-0.014	24.128	0.031	0.031	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.023	-0.003	23.616	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	51	ASP	-1	-0.857	-0.922	19.786	-0.346	-0.346	0.000	0.000	0.000	0.000
54	A	52	LEU	0	-0.054	-0.035	19.018	0.022	0.022	0.000	0.000	0.000	0.000
55	A	53	THR	0	-0.019	-0.039	22.820	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.003	-0.018	23.559	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.840	-0.913	24.218	-0.170	-0.170	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.788	-0.831	22.926	-0.195	-0.195	0.000	0.000	0.000	0.000
59	A	57	VAL	0	-0.036	-0.002	18.529	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.808	-0.890	17.931	-0.251	-0.251	0.000	0.000	0.000	0.000
61	A	59	PRO	0	-0.016	-0.031	16.853	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.856	-0.905	14.738	-0.392	-0.392	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.990	-0.982	13.128	-0.344	-0.344	0.000	0.000	0.000	0.000
64	A	62	PHE	0	-0.046	-0.029	11.679	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.799	-0.894	7.428	-1.482	-1.482	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.005	-0.007	9.460	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.046	-0.017	11.555	0.088	0.088	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.003	0.009	15.167	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.016	-0.023	17.609	0.049	0.049	0.000	0.000	0.000	0.000
70	A	68	PRO	0	0.008	-0.008	21.034	0.021	0.021	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.044	0.028	23.606	0.017	0.017	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.023	-0.015	27.346	0.001	0.001	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.895	0.921	30.707	0.156	0.156	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.007	0.013	28.398	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	PRO	0	0.056	0.026	27.035	0.005	0.005	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.874	-0.934	29.042	-0.153	-0.153	0.000	0.000	0.000	0.000
77	A	75	ILE	0	-0.004	-0.006	31.280	0.009	0.009	0.000	0.000	0.000	0.000
78	A	76	VAL	0	0.019	0.005	25.537	0.005	0.005	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.848	0.923	28.659	0.180	0.180	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.055	-0.022	29.732	0.009	0.009	0.000	0.000	0.000	0.000
81	A	79	ASN	0	-0.021	0.004	28.258	0.002	0.002	0.000	0.000	0.000	0.000
82	A	80	GLU	-1	-0.888	-0.958	28.584	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.850	0.911	25.743	0.161	0.161	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.036	0.027	24.065	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.024	-0.001	23.599	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	84	MET	0	-0.029	-0.004	23.565	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.043	0.010	18.991	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	86	THR	0	-0.019	-0.023	19.599	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.721	0.851	20.133	0.187	0.187	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.758	0.853	18.030	0.294	0.294	0.000	0.000	0.000	0.000
91	A	89	MET	0	-0.006	0.007	13.545	0.012	0.012	0.000	0.000	0.000	0.000
92	A	90	PHE	0	0.003	-0.017	15.900	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.837	-0.913	18.082	-0.221	-0.221	0.000	0.000	0.000	0.000
94	A	92	ASP	-1	-0.879	-0.920	14.628	-0.341	-0.341	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.975	-0.991	14.390	-0.478	-0.478	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.837	0.939	11.441	0.534	0.534	0.000	0.000	0.000	0.000
97	A	95	PRO	0	0.005	0.005	9.444	0.142	0.142	0.000	0.000	0.000	0.000
98	A	96	VAL	0	0.000	-0.005	12.679	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	97	ALA	0	0.001	0.015	16.002	0.045	0.045	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.007	-0.001	17.774	0.026	0.026	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.036	-0.007	21.550	0.004	0.004	0.000	0.000	0.000	0.000
102	A	100	CYS	0	0.009	0.013	24.211	0.019	0.019	0.000	0.000	0.000	0.000
103	A	101	HIS	0	0.045	0.003	28.017	0.001	0.001	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.036	0.033	24.792	0.007	0.007	0.000	0.000	0.000	0.000
105	A	103	PRO	0	-0.006	-0.024	24.982	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	104	GLN	0	-0.016	-0.003	26.308	0.013	0.013	0.000	0.000	0.000	0.000
107	A	105	ILE	0	0.006	-0.002	24.252	0.016	0.016	0.000	0.000	0.000	0.000
108	A	106	LEU	0	0.049	0.027	21.224	0.008	0.008	0.000	0.000	0.000	0.000
109	A	107	ILE	0	-0.021	-0.010	25.272	0.012	0.012	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.038	-0.017	28.918	0.013	0.013	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.001	0.008	24.521	0.012	0.012	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.858	0.923	26.415	0.153	0.153	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.038	0.023	22.627	0.010	0.010	0.000	0.000	0.000	0.000
114	A	112	LEU	0	0.007	0.012	24.448	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.952	0.982	26.671	0.134	0.134	0.000	0.000	0.000	0.000
116	A	114	GLY	0	-0.045	-0.018	27.593	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.797	0.901	19.187	0.330	0.330	0.000	0.000	0.000	0.000
118	A	116	ARG	1	0.845	0.907	24.586	0.204	0.204	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.034	0.011	23.964	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	118	THR	0	-0.036	-0.032	24.870	0.027	0.027	0.000	0.000	0.000	0.000
121	A	119	SER	0	0.031	0.015	26.189	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.006	0.005	28.268	0.012	0.012	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.018	0.010	31.150	0.003	0.003	0.000	0.000	0.000	0.000
124	A	122	THR	0	-0.053	-0.031	33.949	0.005	0.005	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.006	0.010	29.950	0.004	0.004	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.845	0.912	32.974	0.124	0.124	0.000	0.000	0.000	0.000
127	A	125	ASP	-1	-0.812	-0.891	34.022	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	126	ASP	-1	-0.884	-0.933	33.808	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.025	-0.022	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	128	ILE	0	0.010	0.006	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ASN	0	-0.082	-0.044	33.936	0.008	0.008	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.065	-0.015	30.517	0.004	0.004	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.047	-0.032	30.955	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	132	ALA	0	0.003	0.017	28.066	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	GLU	-1	-0.837	-0.907	29.187	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	134	TRP	0	-0.006	-0.034	28.905	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	135	ILE	0	-0.027	-0.014	27.851	0.014	0.014	0.000	0.000	0.000	0.000
138	A	136	ASP	-1	-0.874	-0.912	29.173	-0.176	-0.176	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.007	-0.017	26.771	0.010	0.010	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.791	-0.868	24.055	-0.249	-0.249	0.000	0.000	0.000	0.000
141	A	139	VAL	0	-0.014	0.004	19.626	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	140	VAL	0	-0.054	-0.003	22.307	0.028	0.028	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.018	0.005	16.726	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.813	-0.900	19.380	-0.240	-0.240	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.033	0.014	17.044	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	144	ASN	0	0.020	0.025	14.477	0.010	0.010	0.000	0.000	0.000	0.000
147	A	145	TRP	0	-0.047	-0.015	15.556	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	146	VAL	0	0.026	0.016	15.287	0.041	0.041	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.014	0.003	18.333	0.005	0.005	0.000	0.000	0.000	0.000
150	A	148	SER	0	0.012	-0.044	21.809	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.752	0.848	24.028	0.204	0.204	0.000	0.000	0.000	0.000
152	A	150	HIS	0	0.031	0.015	27.296	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.061	0.010	26.385	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	152	GLY	0	-0.028	-0.002	26.634	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.733	-0.849	24.544	-0.227	-0.227	0.000	0.000	0.000	0.000
156	A	154	LEU	0	-0.051	-0.016	22.156	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	155	TYR	0	-0.048	-0.061	20.437	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.026	0.012	19.419	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	157	TRP	0	0.018	-0.001	19.058	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	158	MET	0	0.001	0.005	15.546	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.784	0.913	14.577	0.229	0.229	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.791	-0.886	14.563	-0.436	-0.436	0.000	0.000	0.000	0.000
163	A	161	PHE	0	0.053	0.016	13.385	-0.088	-0.088	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.013	0.003	10.082	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	163	LYS	1	0.769	0.882	8.845	0.158	0.158	0.000	0.000	0.000	0.000
166	A	164	LEU	0	-0.046	-0.029	8.829	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.038	-0.015	7.022	-0.139	-0.139	0.000	0.000	0.000	0.000
168	A	166	HIS	0	0.010	0.017	2.036	-6.396	-6.428	6.453	-2.952	-3.470	-0.033

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