FMO DATABASE

FMODB ID: G6NM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1946195.386075
FMO2-HF: Nuclear repulsion	1875759.908718
FMO2-HF: Total energy	-70435.477356
FMO2-MP2: Total energy	-70640.636389

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.
-33.263	-41.643	32.055	-12.778	-10.9	0.125

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 : -0.816 / q_NPA : -0.882

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	-0.023	-0.013	3.151	2.650	4.737	0.099	-1.088	-1.099	0.000
4	A	4	LEU	0	-0.013	-0.009	5.222	-1.994	-1.994	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.727	-0.889	7.470	19.430	19.430	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.048	-0.023	11.180	0.906	0.906	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.116	-0.072	13.656	-1.030	-1.030	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.016	0.021	10.476	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.091	-0.042	10.193	1.403	1.403	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.015	0.004	6.827	1.007	1.007	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.005	0.009	8.430	-2.762	-2.762	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.807	-0.896	10.385	19.091	19.091	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.024	0.004	13.201	-0.816	-0.816	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.042	-0.015	15.201	-0.898	-0.898	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.820	0.886	15.855	-17.914	-17.914	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.795	-0.844	17.521	13.544	13.544	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.030	0.013	13.952	0.336	0.336	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.011	0.011	17.586	-0.766	-0.766	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.007	0.020	13.483	0.729	0.729	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.023	16.777	-1.151	-1.151	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.020	-0.017	17.329	0.945	0.945	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.014	0.003	15.476	-0.383	-0.383	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.008	0.002	15.805	-0.566	-0.566	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.079	0.061	19.160	0.061	0.061	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.022	-0.014	21.104	-0.655	-0.655	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.004	-0.001	22.745	-0.401	-0.401	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.018	25.242	-0.434	-0.434	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.013	-0.007	25.108	-0.281	-0.281	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.031	23.180	0.384	0.384	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.000	0.014	21.117	0.682	0.682	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.036	-0.009	18.570	-0.539	-0.539	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.023	-0.041	22.609	-0.286	-0.286	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.001	0.016	25.641	0.190	0.190	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.013	-0.012	28.258	-0.365	-0.365	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.832	0.888	31.377	-7.853	-7.853	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.089	0.056	32.916	0.170	0.170	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.651	0.771	30.409	-9.931	-9.931	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.037	0.008	35.148	-0.352	-0.352	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.806	-0.893	37.799	7.320	7.320	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.027	0.002	37.720	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.022	0.005	33.488	-0.085	-0.085	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.029	0.028	30.028	-0.189	-0.189	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.043	-0.017	30.013	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.714	-0.806	28.259	10.184	10.184	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.011	0.005	22.179	-0.121	-0.121	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.044	-0.016	25.613	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.003	0.000	22.183	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.028	-0.018	24.703	-0.542	-0.542	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.025	-0.005	26.172	0.335	0.335	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.017	0.017	28.505	0.033	0.033	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.741	-0.894	23.106	12.968	12.968	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.018	-0.008	25.041	0.242	0.242	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.000	0.009	27.258	0.147	0.147	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.865	0.916	21.870	-12.687	-12.687	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.006	0.023	22.580	0.477	0.477	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.042	-0.005	24.620	-0.251	-0.251	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.895	0.950	21.448	-11.759	-11.759	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.002	16.551	-0.568	-0.568	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.801	0.883	17.426	-13.607	-13.607	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.038	0.008	13.633	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.028	0.015	15.418	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.039	0.026	11.047	-0.185	-0.185	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.002	-0.015	10.618	-1.616	-1.616	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.028	-0.015	10.052	-0.996	-0.996	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.056	-0.032	14.227	-0.335	-0.335	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.012	-0.002	10.252	-0.480	-0.480	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.013	-0.008	12.847	0.112	0.112	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.024	0.007	7.455	-0.664	-0.664	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.016	0.000	9.006	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.011	0.002	4.236	5.463	5.649	-0.001	-0.048	-0.138	0.000
71	A	71	GLU	-1	-0.741	-0.846	2.826	50.707	52.426	0.239	-0.690	-1.268	-0.002
72	A	72	ALA	0	-0.014	-0.005	4.474	0.531	0.644	-0.001	-0.014	-0.099	0.000
73	A	73	VAL	0	-0.058	-0.021	5.451	-2.422	-2.422	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.840	-0.918	8.035	18.145	18.145	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.020	10.299	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.007	0.009	13.453	-0.807	-0.807	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.048	0.018	15.563	0.795	0.795	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.861	0.924	18.109	-13.355	-13.355	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.039	0.018	20.877	0.344	0.344	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.075	-0.049	22.210	-0.227	-0.227	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.067	-0.044	24.510	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.895	-0.927	28.146	9.332	9.332	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.007	-0.025	30.140	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.029	0.009	32.888	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.058	-0.019	34.909	-0.113	-0.113	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.828	-0.918	30.686	9.348	9.348	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.016	-0.003	26.780	0.128	0.128	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.007	-0.020	25.261	0.073	0.073	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.034	-0.021	21.328	0.437	0.437	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.004	-0.012	17.860	-0.256	-0.256	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.875	0.928	21.853	-10.153	-10.153	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.015	0.020	21.376	-0.272	-0.272	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.778	-0.871	24.029	9.471	9.471	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.049	-0.033	27.446	0.513	0.513	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.012	0.014	30.051	0.045	0.045	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.728	-0.849	31.066	8.555	8.555	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.018	-0.004	33.315	0.031	0.031	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.083	-0.043	35.882	-0.147	-0.147	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.826	0.890	33.273	-8.570	-8.570	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.017	0.026	32.925	0.140	0.140	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.806	0.889	27.964	-10.066	-10.066	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.053	0.020	25.426	-0.326	-0.326	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.004	0.002	25.219	0.412	0.412	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.004	0.016	21.044	0.079	0.079	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.015	-0.023	24.236	-0.315	-0.315	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.030	-0.019	25.166	0.330	0.330	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.074	0.029	27.053	-0.179	-0.179	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.058	-0.006	24.456	-0.174	-0.174	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.027	-0.037	24.335	-0.252	-0.252	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.811	-0.895	20.403	13.416	13.416	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.028	0.019	19.622	-0.379	-0.379	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.030	-0.034	20.657	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.006	0.032	17.635	-0.184	-0.184	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.060	0.023	19.621	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.004	-0.018	21.599	0.024	0.024	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.016	-0.004	24.306	0.069	0.069	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.017	0.001	21.742	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.011	0.005	19.470	0.386	0.386	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.853	0.901	20.239	-10.442	-10.442	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.004	0.000	20.984	-0.237	-0.237	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.078	-0.007	15.192	0.668	0.668	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.022	-0.013	15.088	-0.603	-0.603	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.864	0.951	10.016	-21.194	-21.194	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.002	0.000	9.358	-1.490	-1.490	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.852	-0.949	7.070	27.986	27.986	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.768	0.838	1.689	-92.559	-99.730	17.711	-5.981	-4.560	0.070
127	A	128	VAL	0	-0.021	-0.002	8.388	-1.152	-1.152	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.023	-0.022	10.467	-2.441	-2.441	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.041	-0.035	8.575	0.809	0.809	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.893	-0.912	6.722	36.102	36.102	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.036	-0.039	1.733	-27.572	-32.959	14.009	-4.956	-3.665	0.057
132	A	133	GLY	0	0.002	0.000	6.269	-4.646	-4.646	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.052	-0.035	8.795	-4.181	-4.181	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.005	0.010	4.506	-0.194	-0.121	-0.001	-0.001	-0.071	0.000
135	A	136	GLU	-1	-0.852	-0.922	10.584	18.138	18.138	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.040	-0.036	11.741	1.139	1.139	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.038	0.018	12.316	-1.140	-1.140	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.061	-0.048	14.530	-0.305	-0.305	0.000	0.000	0.000	0.000
139	A	140	CYS	0	0.019	0.000	14.421	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.013	0.036	14.260	1.112	1.112	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.017	-0.024	12.958	0.326	0.326	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.014	0.019	15.065	-0.110	-0.110	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.064	-0.011	17.068	-1.359	-1.359	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.908	0.938	14.246	-17.419	-17.419	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.007	0.012	19.554	0.010	0.010	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.030	0.017	23.098	0.303	0.303	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.053	-0.032	17.987	-0.171	-0.171	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.006	0.004	21.987	-0.133	-0.133	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.024	-0.022	18.420	-0.210	-0.210	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.745	-0.868	16.056	16.231	16.231	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.032	-0.015	17.042	-1.208	-1.208	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.025	0.003	18.550	0.553	0.553	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.036	-0.008	21.312	-0.415	-0.415	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.007	-0.019	24.180	-0.262	-0.262	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.014	-0.039	24.668	-0.447	-0.447	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.755	-0.844	29.842	9.733	9.733	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.028	-0.021	30.870	-0.417	-0.417	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.916	0.951	31.468	-8.390	-8.390	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.849	0.914	26.372	-11.098	-11.098	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.832	0.906	26.435	-9.190	-9.190	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.012	0.016	19.993	0.111	0.111	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.016	-0.015	23.207	-0.470	-0.470	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.016	0.006	20.158	0.475	0.475	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.050	-0.022	20.461	-0.826	-0.826	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.004	-0.008	21.976	0.181	0.181	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.076	0.046	20.234	-0.242	-0.242	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.079	-0.036	20.982	0.128	0.128	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.951	-0.968	23.036	10.792	10.792	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.871	0.925	20.811	-13.374	-13.374	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.077	0.047	15.103	-0.527	-0.527	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.034	-0.019	18.195	-0.291	-0.291	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.044	0.027	14.798	0.826	0.826	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.029	-0.026	13.573	-1.342	-1.342	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.050	0.030	12.750	1.604	1.604	0.000	0.000	0.000	0.000
175	A	178	ILE	0	0.023	0.002	9.394	-1.561	-1.561	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.022	0.012	13.391	0.409	0.409	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.001	-0.001	15.236	-0.692	-0.692	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.023	-0.017	17.564	-0.626	-0.626	0.000	0.000	0.000	0.000
179	A	182	ASN	0	0.013	0.022	20.478	-0.579	-0.579	0.000	0.000	0.000	0.000

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