FMO DATABASE

FMODB ID: V5R41

Calculation Name: 3ZC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZC8

Chain ID: A

ChEMBL ID:

UniProt ID: D2YW43

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945376.430505
FMO2-HF: Nuclear repulsion	1874942.022751
FMO2-HF: Total energy	-70434.407753
FMO2-MP2: Total energy	-70639.542701

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:ASP)

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

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.
10.076	17.625	6.814	-6.531	-7.832	0.046

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.892 / q_NPA : -0.938

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	3	LEU	0	-0.011	-0.008	3.263	0.178	2.589	0.076	-1.242	-1.244	0.004
4	A	4	LEU	0	-0.017	-0.017	5.005	-1.594	-1.594	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.803	-0.919	7.438	19.771	19.771	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.058	-0.046	11.201	0.561	0.561	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.090	-0.049	13.419	-1.011	-1.011	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.006	0.013	9.835	-0.288	-0.288	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.040	-0.012	10.142	1.424	1.424	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.010	0.001	6.906	0.651	0.651	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.002	0.006	8.373	-2.628	-2.628	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.931	-0.987	10.109	19.528	19.528	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.025	0.002	12.869	-0.797	-0.797	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.067	-0.030	14.808	-0.715	-0.715	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.854	0.921	15.965	-17.125	-17.125	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.828	-0.864	17.617	13.457	13.457	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.045	0.024	13.628	0.239	0.239	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.010	-0.002	17.975	-0.767	-0.767	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.006	0.010	13.828	0.785	0.785	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	-0.012	17.241	-0.956	-0.956	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.004	-0.016	17.631	0.886	0.886	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.004	0.011	16.116	-0.464	-0.464	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.012	0.002	15.951	-0.500	-0.500	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.027	0.022	19.202	0.072	0.072	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.002	0.002	21.605	-0.216	-0.216	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.003	-0.013	22.919	-0.429	-0.429	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.030	0.005	25.235	-0.405	-0.405	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.050	-0.016	24.818	-0.295	-0.295	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.022	23.961	0.234	0.234	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.012	-0.001	21.384	0.602	0.602	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.021	-0.007	18.471	-0.435	-0.435	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.018	-0.035	22.757	-0.197	-0.197	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.002	0.020	25.726	0.146	0.146	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.020	-0.019	28.108	-0.389	-0.389	0.000	0.000	0.000	0.000
35	A	35	ARG	1	1.013	1.016	30.952	-8.014	-8.014	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.127	0.069	32.889	0.197	0.197	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.644	0.800	30.457	-9.887	-9.887	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.002	-0.003	35.469	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.891	-0.955	37.927	7.301	7.301	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.088	-0.037	37.724	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.056	-0.006	33.065	-0.104	-0.104	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.049	0.038	30.025	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.039	-0.027	29.945	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.738	-0.848	28.202	10.187	10.187	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.019	0.012	22.264	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.066	-0.024	25.649	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.051	0.040	22.522	-0.161	-0.161	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.039	-0.025	24.611	-0.555	-0.555	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.011	-0.011	26.093	0.327	0.327	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.019	0.032	28.504	0.037	0.037	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.826	-0.920	23.734	12.495	12.495	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.042	-0.028	25.535	0.240	0.240	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.020	0.001	27.540	0.094	0.094	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.984	0.988	22.180	-12.175	-12.175	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.002	0.012	22.956	0.474	0.474	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.040	-0.001	24.553	-0.294	-0.294	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.926	0.967	21.811	-11.377	-11.377	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.001	16.842	-0.491	-0.491	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.957	0.988	17.632	-13.429	-13.429	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.017	0.005	13.014	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.051	0.028	14.948	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.028	0.014	10.817	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.017	-0.011	10.640	-1.836	-1.836	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.049	-0.025	10.487	-0.858	-0.858	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.064	-0.026	14.254	-0.117	-0.117	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.011	0.003	10.007	-0.658	-0.658	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.001	-0.011	12.681	-0.582	-0.582	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.008	0.020	6.971	-0.759	-0.759	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	0.003	8.838	0.306	0.306	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.007	-0.002	3.800	5.740	6.194	0.008	-0.145	-0.317	0.000
71	A	71	GLU	-1	-0.784	-0.883	2.828	47.857	50.287	0.330	-1.106	-1.654	-0.005
72	A	72	ALA	0	-0.001	-0.003	4.077	1.794	1.990	-0.001	-0.049	-0.147	0.000
73	A	73	VAL	0	-0.053	-0.018	5.400	-1.621	-1.621	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.795	-0.892	7.969	18.536	18.536	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.017	-0.017	10.107	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.020	0.018	13.273	-0.982	-0.982	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.068	0.029	15.578	0.650	0.650	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.969	0.995	17.927	-12.744	-12.744	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.037	0.020	21.067	0.273	0.273	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.112	-0.112	22.509	-0.247	-0.247	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.068	-0.046	24.877	-0.349	-0.349	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.915	-0.936	28.381	9.285	9.285	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.001	-0.013	30.247	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.018	0.001	32.987	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.052	-0.011	34.415	0.060	0.060	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.849	-0.933	30.269	9.335	9.335	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.006	-0.002	26.209	0.138	0.138	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.011	-0.015	25.435	0.087	0.087	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.030	-0.023	20.834	0.377	0.377	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.000	-0.013	17.727	-0.230	-0.230	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.931	0.966	21.443	-10.315	-10.315	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.007	0.014	21.067	-0.368	-0.368	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.819	-0.892	23.763	9.677	9.677	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.072	-0.055	27.419	0.449	0.449	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.003	0.004	29.797	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.736	-0.860	30.871	8.524	8.524	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.026	-0.009	33.439	0.077	0.077	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.095	-0.036	35.926	-0.140	-0.140	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.823	0.899	33.518	-8.582	-8.582	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.014	0.016	32.959	0.156	0.156	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.918	0.955	28.177	-10.131	-10.131	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.056	0.030	25.497	-0.302	-0.302	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.014	-0.014	25.516	0.335	0.335	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.003	0.009	21.210	0.069	0.069	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.001	-0.006	24.287	-0.302	-0.302	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.049	-0.041	24.767	0.433	0.433	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.079	0.031	26.610	-0.206	-0.206	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.084	-0.024	24.194	-0.173	-0.173	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.011	-0.021	23.970	-0.214	-0.214	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.929	-0.972	20.023	14.040	14.040	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.003	0.000	19.436	-0.415	-0.415	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.021	-0.026	20.482	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.014	0.036	17.274	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.047	0.016	19.317	-0.170	-0.170	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.001	-0.018	21.275	0.052	0.052	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.022	-0.015	24.079	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.023	0.001	21.541	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.002	0.017	19.595	0.467	0.467	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.914	0.947	20.050	-10.761	-10.761	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.018	-0.001	20.531	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.075	-0.003	15.004	0.606	0.606	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.026	-0.015	14.650	-0.600	-0.600	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.889	0.954	9.640	-22.074	-22.074	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.013	-0.004	9.009	-1.492	-1.492	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.830	-0.931	7.056	29.438	29.438	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.765	0.875	1.957	-84.507	-83.784	6.073	-3.483	-3.313	0.052
127	A	128	VAL	0	0.002	0.001	8.230	-1.291	-1.291	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.006	-0.003	11.170	-1.654	-1.654	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.004	-0.011	8.565	0.656	0.656	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.940	-0.947	7.394	31.068	31.068	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.008	-0.020	2.827	6.544	7.879	0.328	-0.506	-1.157	-0.005
132	A	133	GLY	0	0.018	0.009	6.834	-3.420	-3.420	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.047	-0.028	9.149	-3.450	-3.450	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.002	0.011	5.149	0.115	0.115	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.864	-0.923	10.621	18.752	18.752	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.052	-0.031	11.623	1.106	1.106	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.076	0.044	12.213	-1.253	-1.253	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.084	-0.050	14.588	-0.379	-0.379	0.000	0.000	0.000	0.000
139	A	140	CYS	0	0.019	-0.010	14.274	0.104	0.104	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.003	0.030	14.437	1.046	1.046	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.023	-0.028	12.916	0.373	0.373	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.012	-0.006	14.941	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.069	-0.023	16.916	-1.428	-1.428	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.938	0.958	14.475	-18.094	-18.094	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.011	0.010	19.859	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.041	0.026	22.857	0.336	0.336	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.044	-0.037	17.968	-0.210	-0.210	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.015	-0.003	21.904	-0.087	-0.087	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.026	-0.013	18.636	-0.463	-0.463	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.759	-0.867	15.572	18.553	18.553	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.053	-0.033	17.046	-1.241	-1.241	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.013	-0.003	18.451	0.510	0.510	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.027	-0.005	21.173	-0.341	-0.341	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.008	-0.004	24.028	-0.312	-0.312	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.008	-0.029	24.515	-0.382	-0.382	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.859	-0.924	29.769	9.502	9.502	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.025	-0.025	30.960	-0.428	-0.428	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.904	0.934	31.117	-8.277	-8.277	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.877	0.938	26.404	-10.879	-10.879	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.821	0.918	26.306	-9.155	-9.155	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.032	0.017	20.163	0.048	0.048	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.011	-0.017	23.203	-0.458	-0.458	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.012	0.016	20.262	0.375	0.375	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.029	-0.020	20.563	-0.848	-0.848	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.024	-0.023	21.801	0.399	0.399	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.042	0.030	20.911	0.242	0.242	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.028	-0.016	21.701	0.335	0.335	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.964	-0.973	23.733	10.582	10.582	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.888	0.933	20.802	-13.312	-13.312	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.073	0.047	15.562	-0.515	-0.515	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.030	-0.021	18.317	-0.325	-0.325	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.047	0.018	14.826	0.866	0.866	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.039	-0.030	13.550	-1.167	-1.167	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.055	0.033	13.110	1.426	1.426	0.000	0.000	0.000	0.000
175	A	178	ILE	0	0.021	0.003	9.917	-1.416	-1.416	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.019	0.011	13.784	0.249	0.249	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.003	-0.004	15.523	-0.573	-0.573	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.003	0.003	17.830	-0.559	-0.559	0.000	0.000	0.000	0.000
179	A	182	ASN	0	0.031	0.035	20.692	-0.664	-0.664	0.000	0.000	0.000	0.000

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