FMO DATABASE

FMODB ID: Y96J2

Calculation Name: 4ZWS-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4ZWS

Chain ID: D

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-656740.632946
FMO2-HF: Nuclear repulsion	617712.983735
FMO2-HF: Total energy	-39027.649211
FMO2-MP2: Total energy	-39140.382097

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(D:2:ARG)

Summations of interaction energy for fragment #1(D:2:ARG)

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.
-11.398	-8.045	1.309	-1.287	-3.375	-0.005

Interaction energy analysis for fragmet #1(D:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.180 / q_NPA : 0.026

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].
4	D	3	LEU	0	-0.093	0.112	4.480	0.033	0.301	0.000	-0.135	-0.134	0.000
5	D	4	GLU	0	0.040	-0.145	3.869	-0.603	0.481	0.000	-0.587	-0.497	0.002
6	D	4	GLU	-1	-0.848	-0.764	4.164	-4.064	-3.840	0.000	-0.048	-0.175	0.000
7	D	5	ASP	0	0.085	-0.094	3.573	1.840	1.987	-0.001	-0.005	-0.141	0.000
8	D	5	ASP	-1	-0.918	-0.806	3.440	-9.140	-9.499	0.129	0.813	-0.583	-0.004
9	D	6	LEU	0	0.024	-0.106	4.438	1.011	1.181	-0.002	-0.053	-0.115	0.000
10	D	6	LEU	0	-0.068	0.076	3.590	-0.033	0.189	0.001	-0.061	-0.162	0.000
11	D	7	GLN	0	0.098	-0.092	6.031	0.565	0.565	0.000	0.000	0.000	0.000
12	D	7	GLN	0	-0.083	0.105	7.925	-0.247	-0.247	0.000	0.000	0.000	0.000
13	D	8	GLU	0	0.123	-0.095	8.325	0.436	0.436	0.000	0.000	0.000	0.000
14	D	8	GLU	-1	-0.876	-0.763	8.857	-1.130	-1.130	0.000	0.000	0.000	0.000
15	D	9	GLU	0	0.087	-0.108	8.688	0.242	0.242	0.000	0.000	0.000	0.000
16	D	9	GLU	-1	-0.869	-0.774	8.258	-0.398	-0.398	0.000	0.000	0.000	0.000
17	D	10	LEU	0	0.104	-0.106	9.982	0.148	0.148	0.000	0.000	0.000	0.000
18	D	10	LEU	0	-0.073	0.120	10.808	0.018	0.018	0.000	0.000	0.000	0.000
19	D	11	LYS	0	0.093	-0.119	11.934	0.136	0.136	0.000	0.000	0.000	0.000
20	D	11	LYS	1	0.695	1.004	13.088	0.836	0.836	0.000	0.000	0.000	0.000
21	D	12	LYS	0	0.101	-0.079	13.424	0.094	0.094	0.000	0.000	0.000	0.000
22	D	12	LYS	1	0.711	0.978	13.440	0.427	0.427	0.000	0.000	0.000	0.000
23	D	13	ASP	0	0.026	-0.115	14.289	0.024	0.024	0.000	0.000	0.000	0.000
24	D	13	ASP	-1	-0.833	-0.759	13.502	-0.215	-0.215	0.000	0.000	0.000	0.000
25	D	14	VAL	0	0.050	-0.105	15.768	0.047	0.047	0.000	0.000	0.000	0.000
26	D	14	VAL	0	-0.067	0.107	15.821	0.008	0.008	0.000	0.000	0.000	0.000
27	D	15	PHE	0	0.124	-0.066	18.027	0.039	0.039	0.000	0.000	0.000	0.000
28	D	15	PHE	0	-0.060	0.100	19.706	-0.008	-0.008	0.000	0.000	0.000	0.000
29	D	16	ILE	0	0.022	-0.101	20.556	0.008	0.008	0.000	0.000	0.000	0.000
30	D	16	ILE	0	-0.080	0.098	22.837	0.004	0.004	0.000	0.000	0.000	0.000
31	D	17	ASP	0	0.188	-0.092	23.843	0.000	0.000	0.000	0.000	0.000	0.000
32	D	17	ASP	-1	-0.868	-0.741	24.819	-0.166	-0.166	0.000	0.000	0.000	0.000
33	D	18	SER	0	0.031	-0.094	26.038	0.014	0.014	0.000	0.000	0.000	0.000
34	D	18	SER	0	-0.015	0.084	29.409	0.005	0.005	0.000	0.000	0.000	0.000
35	D	19	THR	0	-0.006	-0.070	29.449	0.016	0.016	0.000	0.000	0.000	0.000
36	D	19	THR	0	-0.060	0.040	29.399	-0.003	-0.003	0.000	0.000	0.000	0.000
37	D	20	LYS	0	0.023	-0.095	28.433	0.007	0.007	0.000	0.000	0.000	0.000
38	D	20	LYS	1	0.795	0.994	27.146	0.158	0.158	0.000	0.000	0.000	0.000
39	D	21	LEU	0	0.190	-0.072	28.360	0.001	0.001	0.000	0.000	0.000	0.000
40	D	21	LEU	0	-0.084	0.119	27.952	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	22	GLN	0	0.082	-0.120	28.747	0.008	0.008	0.000	0.000	0.000	0.000
42	D	22	GLN	0	-0.054	0.103	31.926	0.000	0.000	0.000	0.000	0.000	0.000
43	D	23	TYR	0	0.083	-0.067	27.695	0.015	0.015	0.000	0.000	0.000	0.000
44	D	23	TYR	0	-0.091	0.081	22.194	-0.007	-0.007	0.000	0.000	0.000	0.000
45	D	24	GLU	0	0.087	-0.121	24.388	0.009	0.009	0.000	0.000	0.000	0.000
46	D	24	GLU	-1	-0.868	-0.760	22.884	-0.140	-0.140	0.000	0.000	0.000	0.000
47	D	25	ALA	0	0.145	-0.087	24.175	0.005	0.005	0.000	0.000	0.000	0.000
48	D	25	ALA	0	-0.068	0.113	28.174	0.001	0.001	0.000	0.000	0.000	0.000
49	D	26	ALA	0	0.082	-0.104	25.444	0.018	0.018	0.000	0.000	0.000	0.000
50	D	26	ALA	0	-0.087	0.107	26.857	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	27	ASN	0	0.066	-0.109	22.419	0.023	0.023	0.000	0.000	0.000	0.000
52	D	27	ASN	0	-0.148	0.073	20.326	0.006	0.006	0.000	0.000	0.000	0.000
53	D	28	ASN	0	0.121	-0.075	20.738	0.004	0.004	0.000	0.000	0.000	0.000
54	D	28	ASN	0	-0.071	0.088	21.788	-0.021	-0.021	0.000	0.000	0.000	0.000
55	D	29	VAL	0	0.030	-0.124	20.447	0.026	0.026	0.000	0.000	0.000	0.000
56	D	29	VAL	0	-0.053	0.114	22.883	0.002	0.002	0.000	0.000	0.000	0.000
57	D	30	MET	0	0.082	-0.105	19.730	0.049	0.049	0.000	0.000	0.000	0.000
58	D	30	MET	0	-0.063	0.112	19.232	0.004	0.004	0.000	0.000	0.000	0.000
59	D	31	LEU	0	0.051	-0.115	16.264	0.032	0.032	0.000	0.000	0.000	0.000
60	D	31	LEU	0	-0.080	0.117	15.964	0.000	0.000	0.000	0.000	0.000	0.000
61	D	32	TYR	0	0.186	-0.071	15.631	0.047	0.047	0.000	0.000	0.000	0.000
62	D	32	TYR	0	-0.094	0.101	19.224	0.001	0.001	0.000	0.000	0.000	0.000
63	D	33	SER	0	0.043	-0.080	16.629	0.079	0.079	0.000	0.000	0.000	0.000
64	D	33	SER	0	-0.045	0.070	18.496	0.010	0.010	0.000	0.000	0.000	0.000
65	D	34	LYS	0	0.078	-0.089	14.069	0.094	0.094	0.000	0.000	0.000	0.000
66	D	34	LYS	1	0.692	0.981	11.478	0.173	0.173	0.000	0.000	0.000	0.000
67	D	35	TRP	0	0.057	-0.123	11.702	0.116	0.116	0.000	0.000	0.000	0.000
68	D	35	TRP	0	-0.103	0.101	8.028	0.115	0.115	0.000	0.000	0.000	0.000
69	D	36	LEU	0	0.139	-0.094	12.624	0.200	0.200	0.000	0.000	0.000	0.000
70	D	36	LEU	0	-0.096	0.109	16.680	-0.010	-0.010	0.000	0.000	0.000	0.000
71	D	37	ASN	0	0.094	-0.085	13.827	0.113	0.113	0.000	0.000	0.000	0.000
72	D	37	ASN	0	-0.141	0.058	13.602	0.008	0.008	0.000	0.000	0.000	0.000
73	D	38	LYS	0	0.057	-0.093	9.405	0.082	0.082	0.000	0.000	0.000	0.000
74	D	38	LYS	1	0.768	1.005	6.739	-0.132	-0.132	0.000	0.000	0.000	0.000
75	D	39	HIS	0	0.184	-0.046	10.137	0.390	0.390	0.000	0.000	0.000	0.000
76	D	39	HIS	0	-0.066	0.109	12.780	-0.080	-0.080	0.000	0.000	0.000	0.000
77	D	40	SER	0	0.016	-0.096	12.094	0.117	0.117	0.000	0.000	0.000	0.000
78	D	40	SER	0	-0.058	0.060	14.831	-0.017	-0.017	0.000	0.000	0.000	0.000
79	D	41	SER	0	0.004	-0.105	11.074	-0.057	-0.057	0.000	0.000	0.000	0.000
80	D	41	SER	0	-0.061	0.058	10.247	-0.041	-0.041	0.000	0.000	0.000	0.000
81	D	42	ILE	0	0.092	-0.085	9.657	-0.041	-0.041	0.000	0.000	0.000	0.000
82	D	42	ILE	0	-0.068	0.125	7.032	0.081	0.081	0.000	0.000	0.000	0.000
83	D	43	LYS	0	0.104	-0.098	10.343	0.037	0.037	0.000	0.000	0.000	0.000
84	D	43	LYS	1	0.795	1.032	14.263	-0.802	-0.802	0.000	0.000	0.000	0.000
85	D	44	LYS	0	0.110	-0.065	14.020	-0.086	-0.086	0.000	0.000	0.000	0.000
86	D	44	LYS	1	0.838	1.060	14.044	-0.695	-0.695	0.000	0.000	0.000	0.000
87	D	45	GLU	0	0.028	-0.126	10.942	-0.263	-0.263	0.000	0.000	0.000	0.000
88	D	45	GLU	-1	-0.872	-0.753	9.601	1.221	1.221	0.000	0.000	0.000	0.000
89	D	46	MET	0	0.085	-0.108	12.462	-0.071	-0.071	0.000	0.000	0.000	0.000
90	D	46	MET	0	-0.087	0.111	11.604	0.036	0.036	0.000	0.000	0.000	0.000
91	D	47	LEU	0	0.107	-0.087	13.737	-0.098	-0.098	0.000	0.000	0.000	0.000
92	D	47	LEU	0	-0.101	0.104	17.301	-0.013	-0.013	0.000	0.000	0.000	0.000
93	D	48	ARG	0	0.083	-0.089	15.833	-0.115	-0.115	0.000	0.000	0.000	0.000
94	D	48	ARG	1	0.724	0.954	12.811	-0.922	-0.922	0.000	0.000	0.000	0.000
95	D	49	ILE	0	0.103	-0.084	14.937	-0.137	-0.137	0.000	0.000	0.000	0.000
96	D	49	ILE	0	-0.068	0.106	11.611	0.025	0.025	0.000	0.000	0.000	0.000
97	D	50	GLU	0	0.075	-0.123	16.161	-0.073	-0.073	0.000	0.000	0.000	0.000
98	D	50	GLU	-1	-0.905	-0.791	17.767	0.650	0.650	0.000	0.000	0.000	0.000
99	D	51	ALA	0	0.087	-0.107	19.163	-0.070	-0.070	0.000	0.000	0.000	0.000
100	D	51	ALA	0	-0.098	0.096	20.213	-0.003	-0.003	0.000	0.000	0.000	0.000
101	D	52	GLN	0	0.039	-0.102	19.236	-0.066	-0.066	0.000	0.000	0.000	0.000
102	D	52	GLN	0	-0.093	0.079	16.796	0.066	0.066	0.000	0.000	0.000	0.000
103	D	53	LYS	0	0.155	-0.063	19.834	-0.053	-0.053	0.000	0.000	0.000	0.000
104	D	53	LYS	1	0.708	0.979	19.589	-0.584	-0.584	0.000	0.000	0.000	0.000
105	D	54	LYS	0	-0.017	-0.096	21.281	-0.035	-0.035	0.000	0.000	0.000	0.000
106	D	54	LYS	1	0.836	1.031	23.429	-0.410	-0.410	0.000	0.000	0.000	0.000
107	D	55	VAL	0	0.104	-0.097	23.961	-0.025	-0.025	0.000	0.000	0.000	0.000
108	D	55	VAL	0	-0.079	0.103	23.873	0.000	0.000	0.000	0.000	0.000	0.000
109	D	56	ALA	0	-0.116	-0.152	25.684	-0.035	-0.035	0.000	0.000	0.000	0.000
110	D	56	ALA	0	0.053	0.045	26.103	0.003	0.003	0.000	0.000	0.000	0.000
111	D	96	VAL	0	0.121	0.025	18.610	0.006	0.006	0.000	0.000	0.000	0.000
112	D	96	VAL	0	-0.077	0.079	17.830	-0.010	-0.010	0.000	0.000	0.000	0.000
113	D	97	ASP	0	0.051	-0.115	14.765	-0.020	-0.020	0.000	0.000	0.000	0.000
114	D	97	ASP	-1	-0.861	-0.762	13.094	1.020	1.020	0.000	0.000	0.000	0.000
115	D	98	THR	0	-0.037	-0.104	12.486	-0.052	-0.052	0.000	0.000	0.000	0.000
116	D	98	THR	0	-0.022	0.083	10.694	-0.069	-0.069	0.000	0.000	0.000	0.000
117	D	99	SER	0	0.080	-0.111	9.559	0.224	0.224	0.000	0.000	0.000	0.000
118	D	99	SER	0	-0.064	0.055	10.319	0.042	0.042	0.000	0.000	0.000	0.000
119	D	100	LEU	0	0.103	-0.089	9.864	0.534	0.534	0.000	0.000	0.000	0.000
120	D	100	LEU	0	-0.096	0.107	13.608	-0.019	-0.019	0.000	0.000	0.000	0.000
121	D	101	GLN	0	0.035	-0.117	12.000	0.153	0.153	0.000	0.000	0.000	0.000
122	D	101	GLN	0	-0.038	0.109	12.237	0.061	0.061	0.000	0.000	0.000	0.000
123	D	102	TYR	0	0.132	-0.070	7.497	-0.209	-0.209	0.000	0.000	0.000	0.000
124	D	102	TYR	0	-0.059	0.112	2.691	-0.583	0.355	1.122	-0.922	-1.139	-0.005
125	D	103	TRP	0	0.014	-0.141	7.567	0.738	0.738	0.000	0.000	0.000	0.000
126	D	103	TRP	0	-0.043	0.096	6.325	0.514	0.514	0.000	0.000	0.000	0.000
127	D	104	GLY	0	0.086	-0.068	8.714	-0.040	-0.040	0.000	0.000	0.000	0.000
128	D	105	ILE	0	0.124	0.018	9.006	-0.156	-0.156	0.000	0.000	0.000	0.000
129	D	105	ILE	0	-0.096	0.100	8.086	-0.035	-0.035	0.000	0.000	0.000	0.000
130	D	106	LEU	0	0.067	-0.098	6.336	-0.765	-0.765	0.000	0.000	0.000	0.000
131	D	106	LEU	0	-0.088	0.096	3.533	-0.643	0.016	0.060	-0.289	-0.429	0.002
132	D	107	LEU	0	0.109	-0.082	7.428	-0.344	-0.344	0.000	0.000	0.000	0.000
133	D	107	LEU	0	-0.075	0.097	11.146	-0.033	-0.033	0.000	0.000	0.000	0.000
134	D	108	ASP	0	0.078	-0.117	10.739	-0.213	-0.213	0.000	0.000	0.000	0.000
135	D	108	ASP	-1	-0.980	-0.816	12.420	0.895	0.895	0.000	0.000	0.000	0.000
136	D	109	PHE	0	0.102	-0.082	9.511	-0.264	-0.264	0.000	0.000	0.000	0.000
137	D	109	PHE	0	-0.093	0.091	8.365	-0.053	-0.053	0.000	0.000	0.000	0.000
138	D	110	CYS	0	0.101	-0.119	10.013	-0.298	-0.298	0.000	0.000	0.000	0.000
139	D	110	CYS	0	-0.167	0.076	8.261	-0.007	-0.007	0.000	0.000	0.000	0.000
140	D	111	SER	0	-0.019	-0.102	10.944	-0.164	-0.164	0.000	0.000	0.000	0.000
141	D	111	SER	0	-0.043	0.059	14.032	-0.027	-0.027	0.000	0.000	0.000	0.000
142	D	112	GLY	0	0.008	-0.089	14.011	-0.102	-0.102	0.000	0.000	0.000	0.000
143	D	113	ALA	0	0.121	-0.002	12.465	-0.127	-0.127	0.000	0.000	0.000	0.000
144	D	113	ALA	0	-0.059	0.101	11.681	0.012	0.012	0.000	0.000	0.000	0.000
145	D	114	LEU	0	0.024	-0.116	13.834	-0.098	-0.098	0.000	0.000	0.000	0.000
146	D	114	LEU	0	-0.116	0.086	14.707	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	115	ASP	0	0.070	-0.123	16.374	-0.055	-0.055	0.000	0.000	0.000	0.000
148	D	115	ASP	-1	-0.971	-0.828	18.589	0.204	0.204	0.000	0.000	0.000	0.000
149	D	116	ALA	0	0.123	-0.105	17.301	-0.031	-0.031	0.000	0.000	0.000	0.000
150	D	116	ALA	0	-0.076	0.120	16.400	-0.008	-0.008	0.000	0.000	0.000	0.000
151	D	117	ILE	0	0.095	-0.090	17.572	-0.052	-0.052	0.000	0.000	0.000	0.000
152	D	117	ILE	0	-0.137	0.094	14.740	0.000	0.000	0.000	0.000	0.000	0.000
153	D	118	LYS	0	0.059	-0.081	18.854	-0.028	-0.028	0.000	0.000	0.000	0.000
154	D	118	LYS	1	0.844	1.043	21.026	-0.200	-0.200	0.000	0.000	0.000	0.000
155	D	119	SER	0	0.061	-0.077	21.639	-0.013	-0.013	0.000	0.000	0.000	0.000
156	D	119	SER	0	-0.040	0.081	21.804	-0.006	-0.006	0.000	0.000	0.000	0.000
157	D	120	ARG	0	0.069	-0.114	21.342	-0.011	-0.011	0.000	0.000	0.000	0.000
158	D	120	ARG	1	0.676	0.979	19.480	0.100	0.100	0.000	0.000	0.000	0.000
159	D	121	GLY	0	0.019	-0.100	22.645	-0.014	-0.014	0.000	0.000	0.000	0.000
160	D	122	PHE	0	0.064	0.001	24.824	-0.010	-0.010	0.000	0.000	0.000	0.000
161	D	122	PHE	0	-0.096	0.082	25.796	0.004	0.004	0.000	0.000	0.000	0.000
162	D	123	ALA	0	0.138	-0.091	26.077	0.000	0.000	0.000	0.000	0.000	0.000
163	D	123	ALA	0	-0.076	0.116	25.445	-0.003	-0.003	0.000	0.000	0.000	0.000
164	D	124	ILE	0	0.076	-0.089	26.569	-0.010	-0.010	0.000	0.000	0.000	0.000
165	D	124	ILE	0	-0.125	0.082	24.135	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	125	LYS	0	0.094	-0.078	28.078	-0.009	-0.009	0.000	0.000	0.000	0.000
167	D	125	LYS	1	0.719	0.972	30.299	-0.011	-0.011	0.000	0.000	0.000	0.000
168	D	126	HIS	0	0.072	-0.100	30.618	-0.003	-0.003	0.000	0.000	0.000	0.000
169	D	126	HIS	0	-0.064	0.083	29.708	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	127	ILE	0	0.158	-0.062	30.869	0.001	0.001	0.000	0.000	0.000	0.000
171	D	127	ILE	0	-0.103	0.082	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
172	D	128	GLN	0	0.074	-0.088	32.222	-0.006	-0.006	0.000	0.000	0.000	0.000
173	D	128	GLN	0	-0.082	0.083	33.001	-0.006	-0.006	0.000	0.000	0.000	0.000
174	D	129	ASP	0	0.106	-0.096	34.331	-0.003	-0.003	0.000	0.000	0.000	0.000
175	D	129	ASP	-1	-0.930	-0.799	35.656	0.007	0.007	0.000	0.000	0.000	0.000
176	D	130	MET	0	0.117	-0.092	35.565	0.003	0.003	0.000	0.000	0.000	0.000
177	D	130	MET	0	-0.124	0.081	33.331	-0.003	-0.003	0.000	0.000	0.000	0.000
178	D	131	ARG	0	0.082	-0.085	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	131	ARG	1	0.727	0.992	31.962	0.065	0.065	0.000	0.000	0.000	0.000
180	D	132	ALA	0	0.089	-0.070	37.931	-0.003	-0.003	0.000	0.000	0.000	0.000
181	D	132	ALA	0	-0.108	0.078	39.551	0.001	0.001	0.000	0.000	0.000	0.000
182	D	133	PHE	0	0.099	-0.059	40.077	0.001	0.001	0.000	0.000	0.000	0.000
183	D	133	PHE	0	-0.156	0.050	40.351	0.002	0.002	0.000	0.000	0.000	0.000
184	D	134	GLU	0	0.025	-0.103	40.867	0.003	0.003	0.000	0.000	0.000	0.000
185	D	134	GLU	-1	-1.034	-0.878	39.753	-0.036	-0.036	0.000	0.000	0.000	0.000
186	D	135	ALA	0	0.070	-0.112	42.418	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	135	ALA	0	-0.089	0.094	43.090	0.000	0.000	0.000	0.000	0.000	0.000
188	D	136	GLY	0	-0.041	-0.116	44.783	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ARG)