FMO DATABASE

FMODB ID: 174QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1945985.802385
FMO2-HF: Nuclear repulsion	1875550.608776
FMO2-HF: Total energy	-70435.193609
FMO2-MP2: Total energy	-70640.361485

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.
-32.282	-39.152	31.156	-12.881	-11.404	0.13

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 : -0.833 / q_NPA : -0.889

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	-0.008	-0.011	3.063	2.002	4.321	0.155	-1.220	-1.255	0.001
4	A	4	LEU	0	-0.012	-0.006	4.971	-1.983	-1.983	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.766	-0.904	7.310	19.833	19.833	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.054	-0.035	11.068	0.726	0.726	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.121	-0.067	13.390	-1.251	-1.251	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.011	0.020	9.829	-0.307	-0.307	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.057	-0.028	10.190	0.934	0.934	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.015	0.001	6.837	0.616	0.616	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.008	0.005	8.233	-2.705	-2.705	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.882	-0.943	10.109	19.129	19.129	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.025	0.001	12.869	-0.775	-0.775	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.052	-0.017	14.808	-0.759	-0.759	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.851	0.914	16.005	-17.692	-17.692	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.813	-0.857	17.411	13.453	13.453	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.058	0.024	13.467	0.205	0.205	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.013	0.011	17.755	-0.817	-0.817	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.019	0.016	13.823	0.814	0.814	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.016	17.104	-0.985	-0.985	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.005	-0.004	17.563	0.924	0.924	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.017	0.001	15.911	-0.495	-0.495	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.014	0.000	15.807	-0.548	-0.548	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.044	0.034	19.300	0.050	0.050	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.009	0.008	21.677	-0.249	-0.249	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.006	-0.014	23.013	-0.443	-0.443	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.032	0.008	25.343	-0.427	-0.427	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.048	-0.016	24.904	-0.313	-0.313	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.019	23.879	0.256	0.256	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.011	-0.001	21.411	0.615	0.615	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.023	-0.005	18.787	-0.430	-0.430	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.023	-0.034	22.873	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.012	0.025	25.836	0.133	0.133	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.014	-0.015	28.198	-0.348	-0.348	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.873	0.928	31.031	-7.904	-7.904	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.097	0.063	32.929	0.197	0.197	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.660	0.792	30.544	-9.902	-9.902	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.003	0.008	35.497	-0.342	-0.342	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.816	-0.906	37.943	7.352	7.352	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.049	-0.014	37.731	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.037	0.003	33.081	-0.106	-0.106	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.028	0.026	30.000	-0.198	-0.198	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.033	-0.021	30.037	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.738	-0.824	28.252	10.121	10.121	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.023	0.015	22.328	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.056	-0.022	25.712	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.016	0.020	22.459	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.022	-0.017	24.709	-0.571	-0.571	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.018	-0.007	26.213	0.348	0.348	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.008	0.029	28.572	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.749	-0.895	23.432	12.824	12.824	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.034	-0.011	25.339	0.272	0.272	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.013	0.003	27.344	0.082	0.082	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.898	0.943	21.714	-12.628	-12.628	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.004	0.013	22.817	0.480	0.480	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.040	-0.007	24.592	-0.287	-0.287	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.906	0.952	21.645	-11.603	-11.603	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	-0.003	16.690	-0.507	-0.507	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.832	0.903	17.576	-13.457	-13.457	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.034	0.011	12.993	-0.060	-0.060	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.039	0.020	14.924	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.028	0.016	10.796	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.020	-0.011	10.441	-1.802	-1.802	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.049	-0.026	10.372	-0.794	-0.794	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.068	-0.030	14.219	-0.255	-0.255	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.009	0.002	9.979	-0.680	-0.680	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.019	-0.004	12.648	-0.261	-0.261	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.011	0.008	6.928	-0.626	-0.626	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.004	0.012	8.838	0.090	0.090	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.002	0.003	3.810	5.106	5.466	0.002	-0.100	-0.262	0.000
71	A	71	GLU	-1	-0.768	-0.856	2.781	50.571	52.637	0.240	-0.892	-1.413	-0.002
72	A	72	ALA	0	-0.013	-0.003	4.066	1.122	1.315	-0.001	-0.054	-0.139	0.000
73	A	73	VAL	0	-0.055	-0.021	5.337	-1.594	-1.594	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.809	-0.904	7.947	18.411	18.411	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.022	-0.022	10.120	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.006	0.009	13.251	-0.964	-0.964	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.063	0.026	15.534	0.639	0.639	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.882	0.942	17.911	-13.123	-13.123	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.042	0.017	21.165	0.299	0.299	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.071	-0.060	22.418	-0.229	-0.229	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.064	-0.043	24.873	-0.335	-0.335	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.911	-0.932	28.439	9.314	9.314	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.009	-0.015	30.289	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.015	0.001	33.075	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.068	-0.020	34.400	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.826	-0.922	30.306	9.345	9.345	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.000	-0.001	26.275	0.137	0.137	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.015	-0.017	25.300	0.059	0.059	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.038	-0.029	20.779	0.399	0.399	0.000	0.000	0.000	0.000
90	A	91	TRP	0	0.011	-0.010	18.012	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.911	0.960	21.427	-10.257	-10.257	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.013	0.026	21.029	-0.358	-0.358	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.786	-0.879	23.753	9.566	9.566	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.071	-0.054	27.410	0.460	0.460	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.017	0.014	29.918	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.742	-0.862	30.866	8.506	8.506	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.027	-0.003	33.423	0.070	0.070	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.089	-0.041	35.884	-0.139	-0.139	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.818	0.887	33.437	-8.551	-8.551	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.003	0.019	32.924	0.161	0.161	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.814	0.898	28.380	-9.890	-9.890	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.050	0.025	25.500	-0.320	-0.320	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.003	-0.005	25.496	0.360	0.360	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.003	0.006	21.157	0.059	0.059	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.024	-0.023	24.298	-0.300	-0.300	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.034	-0.022	24.755	0.418	0.418	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.098	0.038	26.596	-0.211	-0.211	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.090	-0.028	24.173	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.005	-0.016	24.012	-0.188	-0.188	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.837	-0.920	20.158	13.608	13.608	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.015	0.009	19.408	-0.396	-0.396	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.029	-0.035	20.453	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.014	0.036	17.245	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.051	0.018	19.289	-0.178	-0.178	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.001	-0.017	21.249	0.063	0.063	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.010	-0.005	24.056	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.015	0.001	21.441	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.000	0.015	19.598	0.470	0.470	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.859	0.914	20.033	-10.518	-10.518	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.004	-0.008	20.512	-0.236	-0.236	0.000	0.000	0.000	0.000
121	A	122	TRP	0	-0.073	-0.003	14.918	0.637	0.637	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.023	-0.014	14.638	-0.563	-0.563	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.886	0.955	9.647	-21.284	-21.284	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.010	-0.004	9.099	-1.353	-1.353	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.845	-0.947	7.038	29.181	29.181	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.758	0.841	1.680	-94.707	-101.815	17.694	-6.006	-4.579	0.075
127	A	128	VAL	0	0.000	0.003	8.268	-1.475	-1.475	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.017	-0.006	11.018	-1.766	-1.766	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.023	-0.017	8.526	0.607	0.607	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.938	-0.961	7.240	32.577	32.577	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.042	-0.042	1.783	-26.411	-31.111	13.066	-4.609	-3.756	0.056
132	A	133	GLY	0	0.015	0.006	6.645	-4.054	-4.054	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.049	-0.031	9.011	-3.852	-3.852	0.000	0.000	0.000	0.000
134	A	135	TYR	0	-0.013	0.005	4.827	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.832	-0.916	10.711	18.173	18.173	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.058	-0.036	11.650	1.082	1.082	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.072	0.041	12.403	-1.150	-1.150	0.000	0.000	0.000	0.000
138	A	139	HIS	0	-0.072	-0.039	14.578	-0.351	-0.351	0.000	0.000	0.000	0.000
139	A	140	CYS	0	0.014	-0.013	14.312	0.146	0.146	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.008	0.033	14.428	0.993	0.993	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.009	-0.014	12.820	0.246	0.246	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.002	0.007	14.923	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.083	-0.025	16.892	-1.376	-1.376	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.926	0.944	14.482	-17.443	-17.443	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.003	0.015	19.841	0.020	0.020	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.038	0.024	22.843	0.321	0.321	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.041	-0.031	17.918	-0.195	-0.195	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.010	0.001	21.899	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.019	-0.008	18.640	-0.393	-0.393	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.781	-0.883	15.895	17.924	17.924	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.053	-0.030	17.033	-1.219	-1.219	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.025	0.004	18.465	0.551	0.551	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.033	-0.009	21.194	-0.361	-0.361	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.003	-0.011	24.074	-0.235	-0.235	0.000	0.000	0.000	0.000
155	A	158	TYR	0	-0.010	-0.033	24.362	-0.465	-0.465	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.782	-0.866	29.820	9.619	9.619	0.000	0.000	0.000	0.000
157	A	160	TYR	0	-0.012	-0.016	30.986	-0.416	-0.416	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.914	0.938	31.166	-8.301	-8.301	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.882	0.939	26.573	-11.007	-11.007	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.831	0.912	26.374	-9.159	-9.159	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.017	0.013	20.138	0.065	0.065	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.014	-0.016	23.225	-0.462	-0.462	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.016	0.011	20.206	0.403	0.403	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.017	-0.013	20.550	-0.809	-0.809	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.027	-0.023	21.750	0.378	0.378	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.058	0.039	20.859	0.224	0.224	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.040	-0.021	21.658	0.330	0.330	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.963	-0.975	23.745	10.678	10.678	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.885	0.931	20.803	-13.401	-13.401	0.000	0.000	0.000	0.000
170	A	173	VAL	0	0.068	0.047	15.464	-0.563	-0.563	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.046	-0.026	18.019	-0.317	-0.317	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.049	0.019	14.904	0.874	0.874	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.041	-0.032	13.610	-1.184	-1.184	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.056	0.033	12.943	1.541	1.541	0.000	0.000	0.000	0.000
175	A	178	ILE	0	0.018	-0.002	9.583	-1.557	-1.557	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.009	0.009	13.569	0.318	0.318	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.007	0.010	15.309	-0.667	-0.667	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.016	-0.009	17.668	-0.601	-0.601	0.000	0.000	0.000	0.000
179	A	182	ASN	0	0.010	0.021	20.568	-0.559	-0.559	0.000	0.000	0.000	0.000

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