FMO DATABASE

FMODB ID: 7G83K

Calculation Name: 5KDM-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KDM

Chain ID: D

ChEMBL ID:

UniProt ID: Q9UER7

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1805086.895054
FMO2-HF: Nuclear repulsion	1736226.166704
FMO2-HF: Total energy	-68860.72835
FMO2-MP2: Total energy	-69058.55643

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:383:LEU)

Summations of interaction energy for fragment #1(D:383:LEU)

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.
-3.315	3.285	5.088	-3.647	-8.04	-0.008

Interaction energy analysis for fragmet #1(D:383:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.013

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	D	385	THR	0	-0.055	-0.037	2.657	-3.282	0.651	0.701	-2.158	-2.476	-0.006
4	D	386	VAL	0	-0.062	-0.025	4.338	0.399	0.492	-0.001	-0.013	-0.079	0.000
5	D	387	ARG	1	0.974	0.959	7.449	0.863	0.863	0.000	0.000	0.000	0.000
6	D	388	TYR	0	0.107	0.027	8.964	0.014	0.014	0.000	0.000	0.000	0.000
7	D	389	ASP	-1	-0.931	-0.934	10.693	-0.191	-0.191	0.000	0.000	0.000	0.000
8	D	390	TYR	0	0.074	0.029	13.766	-0.002	-0.002	0.000	0.000	0.000	0.000
9	D	391	GLY	0	0.009	0.010	16.350	-0.018	-0.018	0.000	0.000	0.000	0.000
10	D	392	HIS	1	0.733	0.865	9.851	0.237	0.237	0.000	0.000	0.000	0.000
11	D	393	TYR	0	0.065	0.021	12.293	0.002	0.002	0.000	0.000	0.000	0.000
12	D	394	LEU	0	0.007	0.014	11.033	0.014	0.014	0.000	0.000	0.000	0.000
13	D	395	ILE	0	-0.036	-0.029	8.219	-0.015	-0.015	0.000	0.000	0.000	0.000
14	D	396	MET	0	-0.013	0.007	10.513	0.041	0.041	0.000	0.000	0.000	0.000
15	D	397	LEU	0	-0.015	-0.010	8.232	-0.023	-0.023	0.000	0.000	0.000	0.000
16	D	398	GLY	0	0.066	0.008	11.841	0.053	0.053	0.000	0.000	0.000	0.000
17	D	399	PRO	0	-0.008	0.009	14.534	-0.034	-0.034	0.000	0.000	0.000	0.000
18	D	400	PHE	0	-0.004	0.014	17.938	0.007	0.007	0.000	0.000	0.000	0.000
19	D	413	TYR	0	0.060	0.023	18.995	0.002	0.002	0.000	0.000	0.000	0.000
20	D	414	ALA	0	-0.026	-0.031	20.694	0.002	0.002	0.000	0.000	0.000	0.000
21	D	415	GLU	-1	-0.851	-0.914	21.191	0.325	0.325	0.000	0.000	0.000	0.000
22	D	416	SER	0	-0.048	-0.031	16.980	0.038	0.038	0.000	0.000	0.000	0.000
23	D	417	SER	0	-0.027	-0.022	16.293	0.058	0.058	0.000	0.000	0.000	0.000
24	D	418	TRP	0	-0.006	-0.003	17.043	0.047	0.047	0.000	0.000	0.000	0.000
25	D	419	ALA	0	0.031	0.016	15.918	0.046	0.046	0.000	0.000	0.000	0.000
26	D	420	GLN	0	0.004	0.006	11.504	0.131	0.131	0.000	0.000	0.000	0.000
27	D	421	ALA	0	0.017	0.009	12.012	0.138	0.138	0.000	0.000	0.000	0.000
28	D	422	ALA	0	0.040	0.046	13.340	0.071	0.071	0.000	0.000	0.000	0.000
29	D	423	VAL	0	0.002	-0.002	9.522	0.092	0.092	0.000	0.000	0.000	0.000
30	D	424	GLN	0	-0.042	-0.036	7.328	0.062	0.062	0.000	0.000	0.000	0.000
31	D	425	THR	0	0.049	0.031	8.348	0.241	0.241	0.000	0.000	0.000	0.000
32	D	426	ALA	0	0.010	-0.008	10.099	0.043	0.043	0.000	0.000	0.000	0.000
33	D	427	LEU	0	-0.045	-0.022	4.418	-0.248	-0.086	-0.001	-0.010	-0.150	0.000
34	D	428	GLU	-1	-0.905	-0.942	6.612	1.778	1.778	0.000	0.000	0.000	0.000
35	D	429	LEU	0	-0.034	-0.014	7.593	-0.349	-0.349	0.000	0.000	0.000	0.000
36	D	430	PHE	0	0.001	-0.017	6.434	-0.278	-0.278	0.000	0.000	0.000	0.000
37	D	431	SER	0	-0.044	-0.023	4.768	-0.175	-0.089	-0.001	-0.004	-0.080	0.000
38	D	432	ALA	0	-0.009	-0.001	6.933	-0.296	-0.296	0.000	0.000	0.000	0.000
39	D	433	LEU	0	-0.108	-0.043	10.328	-0.140	-0.140	0.000	0.000	0.000	0.000
40	D	434	TYR	0	-0.045	-0.059	9.997	-0.087	-0.087	0.000	0.000	0.000	0.000
41	D	435	PRO	0	-0.003	0.040	8.822	-0.047	-0.047	0.000	0.000	0.000	0.000
42	D	436	ALA	0	0.022	-0.005	9.539	-0.128	-0.128	0.000	0.000	0.000	0.000
43	D	437	PRO	0	0.005	-0.001	6.709	0.122	0.122	0.000	0.000	0.000	0.000
44	D	438	CYS	0	-0.051	-0.022	7.318	0.062	0.062	0.000	0.000	0.000	0.000
45	D	439	ILE	0	0.051	0.022	2.567	-0.808	0.058	1.117	-0.307	-1.675	0.001
46	D	440	SER	0	-0.063	-0.018	3.743	-1.003	-0.741	0.006	-0.118	-0.150	-0.001
47	D	441	GLY	0	0.073	0.031	4.789	0.119	0.185	-0.001	-0.006	-0.059	0.000
48	D	442	TYR	0	0.022	0.006	2.298	-1.278	-0.399	3.269	-1.005	-3.144	-0.002
49	D	443	ALA	0	0.005	-0.009	4.112	-0.450	-0.337	0.000	-0.017	-0.096	0.000
50	D	444	ARG	1	0.864	0.927	6.678	-0.601	-0.601	0.000	0.000	0.000	0.000
51	D	445	PRO	0	-0.022	0.012	7.691	-0.048	-0.048	0.000	0.000	0.000	0.000
52	D	446	PRO	0	0.044	0.016	10.666	-0.023	-0.023	0.000	0.000	0.000	0.000
53	D	447	GLY	0	-0.054	0.001	13.111	0.063	0.063	0.000	0.000	0.000	0.000
54	D	448	PRO	0	-0.038	-0.031	14.845	-0.010	-0.010	0.000	0.000	0.000	0.000
55	D	449	SER	0	0.040	-0.018	15.693	-0.025	-0.025	0.000	0.000	0.000	0.000
56	D	450	ALA	0	0.005	0.006	17.190	0.026	0.026	0.000	0.000	0.000	0.000
57	D	451	VAL	0	0.062	0.028	16.731	0.004	0.004	0.000	0.000	0.000	0.000
58	D	452	ILE	0	0.000	-0.001	16.548	0.010	0.010	0.000	0.000	0.000	0.000
59	D	453	GLU	-1	-0.894	-0.941	16.661	0.127	0.127	0.000	0.000	0.000	0.000
60	D	454	HIS	0	-0.057	-0.020	11.210	-0.050	-0.050	0.000	0.000	0.000	0.000
61	D	455	LEU	0	-0.003	-0.015	12.393	0.012	0.012	0.000	0.000	0.000	0.000
62	D	456	GLY	0	0.008	0.018	14.036	-0.031	-0.031	0.000	0.000	0.000	0.000
63	D	457	SER	0	-0.078	-0.030	11.334	-0.025	-0.025	0.000	0.000	0.000	0.000
64	D	458	LEU	0	-0.032	-0.018	7.815	-0.031	-0.031	0.000	0.000	0.000	0.000
65	D	459	VAL	0	-0.025	-0.004	9.888	-0.051	-0.051	0.000	0.000	0.000	0.000
66	D	460	PRO	0	-0.054	-0.018	10.821	-0.019	-0.019	0.000	0.000	0.000	0.000
67	D	461	LYS	1	0.824	0.901	13.764	0.223	0.223	0.000	0.000	0.000	0.000
68	D	462	GLY	0	-0.035	-0.003	16.335	0.004	0.004	0.000	0.000	0.000	0.000
69	D	463	GLY	0	0.083	0.036	17.545	0.006	0.006	0.000	0.000	0.000	0.000
70	D	464	LEU	0	-0.065	-0.029	13.467	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	465	LEU	0	-0.015	0.010	17.811	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	466	LEU	0	-0.021	-0.009	17.760	0.007	0.007	0.000	0.000	0.000	0.000
73	D	467	PHE	0	0.024	0.007	20.160	-0.011	-0.011	0.000	0.000	0.000	0.000
74	D	468	LEU	0	0.019	0.002	22.358	0.013	0.013	0.000	0.000	0.000	0.000
75	D	469	SER	0	-0.075	-0.063	24.950	0.010	0.010	0.000	0.000	0.000	0.000
76	D	470	HIS	0	-0.028	-0.021	19.748	0.023	0.023	0.000	0.000	0.000	0.000
77	D	471	LEU	0	-0.036	-0.007	20.020	0.024	0.024	0.000	0.000	0.000	0.000
78	D	472	PRO	0	0.022	0.002	19.596	-0.004	-0.004	0.000	0.000	0.000	0.000
79	D	473	ASP	-1	-0.837	-0.928	21.924	0.176	0.176	0.000	0.000	0.000	0.000
80	D	474	ASP	-1	-0.827	-0.899	24.463	0.171	0.171	0.000	0.000	0.000	0.000
81	D	475	VAL	0	-0.004	-0.001	23.291	-0.011	-0.011	0.000	0.000	0.000	0.000
82	D	476	LYS	1	0.770	0.884	24.383	-0.167	-0.167	0.000	0.000	0.000	0.000
83	D	477	ASP	-1	-0.865	-0.943	27.012	0.113	0.113	0.000	0.000	0.000	0.000
84	D	478	GLY	0	-0.104	-0.032	29.503	-0.008	-0.008	0.000	0.000	0.000	0.000
85	D	479	LEU	0	-0.088	-0.040	27.482	-0.007	-0.007	0.000	0.000	0.000	0.000
86	D	480	GLY	0	-0.016	-0.004	31.957	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	488	THR	0	0.031	0.001	35.819	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	489	GLY	0	0.037	0.021	35.626	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	490	PRO	0	0.053	-0.001	32.830	0.005	0.005	0.000	0.000	0.000	0.000
90	D	491	GLY	0	0.016	0.018	33.589	0.002	0.002	0.000	0.000	0.000	0.000
91	D	492	MET	0	0.001	0.001	30.424	0.002	0.002	0.000	0.000	0.000	0.000
92	D	493	GLN	0	0.047	0.034	28.767	0.003	0.003	0.000	0.000	0.000	0.000
93	D	494	GLN	0	-0.043	-0.007	29.090	0.006	0.006	0.000	0.000	0.000	0.000
94	D	495	PHE	0	0.033	0.028	28.993	0.004	0.004	0.000	0.000	0.000	0.000
95	D	496	VAL	0	0.047	0.040	24.759	0.009	0.009	0.000	0.000	0.000	0.000
96	D	497	SER	0	-0.049	-0.031	25.224	0.009	0.009	0.000	0.000	0.000	0.000
97	D	498	SER	0	-0.098	-0.068	25.945	0.009	0.009	0.000	0.000	0.000	0.000
98	D	499	TYR	0	-0.009	-0.023	24.670	0.002	0.002	0.000	0.000	0.000	0.000
99	D	500	PHE	0	-0.015	-0.024	18.390	0.021	0.021	0.000	0.000	0.000	0.000
100	D	501	LEU	0	-0.030	0.009	21.187	0.003	0.003	0.000	0.000	0.000	0.000
101	D	502	ASN	0	-0.040	-0.037	22.014	0.016	0.016	0.000	0.000	0.000	0.000
102	D	503	PRO	0	0.046	0.036	21.888	0.007	0.007	0.000	0.000	0.000	0.000
103	D	504	ALA	0	0.021	0.012	19.171	0.011	0.011	0.000	0.000	0.000	0.000
104	D	505	CYS	0	0.022	0.032	14.807	0.018	0.018	0.000	0.000	0.000	0.000
105	D	506	SER	0	-0.023	-0.014	14.876	0.006	0.006	0.000	0.000	0.000	0.000
106	D	507	ASN	0	-0.024	-0.028	12.930	0.090	0.090	0.000	0.000	0.000	0.000
107	D	508	VAL	0	-0.018	-0.002	6.365	0.025	0.025	0.000	0.000	0.000	0.000
108	D	509	PHE	0	0.049	0.027	9.046	-0.038	-0.038	0.000	0.000	0.000	0.000
109	D	510	ILE	0	0.007	-0.003	4.338	0.012	0.152	-0.001	-0.009	-0.131	0.000
110	D	511	THR	0	0.036	0.027	6.320	-0.157	-0.157	0.000	0.000	0.000	0.000
111	D	512	VAL	0	0.005	0.021	7.109	-0.108	-0.108	0.000	0.000	0.000	0.000
112	D	513	ARG	1	0.950	0.979	8.648	0.445	0.445	0.000	0.000	0.000	0.000
113	D	514	GLN	0	0.099	0.030	10.796	-0.001	-0.001	0.000	0.000	0.000	0.000
114	D	515	ARG	1	0.867	0.924	13.692	0.173	0.173	0.000	0.000	0.000	0.000
115	D	516	GLY	0	0.033	0.020	15.570	-0.017	-0.017	0.000	0.000	0.000	0.000
116	D	517	GLU	-1	-0.934	-0.966	15.722	-0.273	-0.273	0.000	0.000	0.000	0.000
117	D	518	LYS	1	0.865	0.928	16.879	-0.023	-0.023	0.000	0.000	0.000	0.000
118	D	519	ILE	0	0.059	0.040	13.487	-0.006	-0.006	0.000	0.000	0.000	0.000
119	D	520	ASN	0	0.011	-0.001	16.104	0.054	0.054	0.000	0.000	0.000	0.000
120	D	521	GLY	0	0.008	0.015	19.862	-0.011	-0.011	0.000	0.000	0.000	0.000
121	D	522	ARG	1	0.928	0.977	16.370	-0.153	-0.153	0.000	0.000	0.000	0.000
122	D	523	THR	0	0.010	-0.009	16.821	-0.031	-0.031	0.000	0.000	0.000	0.000
123	D	524	VAL	0	0.083	0.045	10.732	0.029	0.029	0.000	0.000	0.000	0.000
124	D	525	LEU	0	0.068	0.023	12.867	0.066	0.066	0.000	0.000	0.000	0.000
125	D	526	GLN	0	-0.030	-0.011	14.495	0.028	0.028	0.000	0.000	0.000	0.000
126	D	527	ALA	0	-0.028	0.000	12.973	0.017	0.017	0.000	0.000	0.000	0.000
127	D	528	LEU	0	0.021	0.012	8.931	0.062	0.062	0.000	0.000	0.000	0.000
128	D	529	GLY	0	0.075	0.040	12.402	0.047	0.047	0.000	0.000	0.000	0.000
129	D	530	ARG	1	0.864	0.902	15.949	-0.219	-0.219	0.000	0.000	0.000	0.000
130	D	531	ALA	0	0.009	0.001	11.948	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	532	CYS	0	-0.022	-0.006	12.413	0.102	0.102	0.000	0.000	0.000	0.000
132	D	533	ASP	-1	-0.895	-0.944	14.272	0.303	0.303	0.000	0.000	0.000	0.000
133	D	534	MET	0	-0.063	-0.018	16.645	-0.023	-0.023	0.000	0.000	0.000	0.000
134	D	535	ALA	0	-0.013	0.004	13.636	-0.007	-0.007	0.000	0.000	0.000	0.000
135	D	536	GLY	0	-0.041	-0.002	15.611	0.014	0.014	0.000	0.000	0.000	0.000
136	D	537	CYS	0	-0.046	-0.031	13.652	0.056	0.056	0.000	0.000	0.000	0.000
137	D	538	GLN	0	-0.003	0.007	16.078	-0.022	-0.022	0.000	0.000	0.000	0.000
138	D	539	HIS	0	0.014	-0.013	13.292	0.040	0.040	0.000	0.000	0.000	0.000
139	D	540	TYR	0	0.033	0.033	14.852	-0.033	-0.033	0.000	0.000	0.000	0.000
140	D	541	VAL	0	-0.023	-0.025	14.291	0.031	0.031	0.000	0.000	0.000	0.000
141	D	542	LEU	0	0.018	0.017	14.661	-0.029	-0.029	0.000	0.000	0.000	0.000
142	D	543	GLY	0	0.090	0.028	15.992	-0.021	-0.021	0.000	0.000	0.000	0.000
143	D	544	SER	0	-0.018	0.002	15.614	0.012	0.012	0.000	0.000	0.000	0.000
144	D	545	THR	0	-0.069	-0.024	12.880	-0.005	-0.005	0.000	0.000	0.000	0.000
145	D	546	VAL	0	0.051	0.010	15.751	-0.022	-0.022	0.000	0.000	0.000	0.000
146	D	547	PRO	0	-0.010	-0.019	18.828	-0.003	-0.003	0.000	0.000	0.000	0.000
147	D	548	LEU	0	-0.029	-0.003	21.023	-0.004	-0.004	0.000	0.000	0.000	0.000
148	D	549	GLY	0	0.031	0.014	21.738	0.005	0.005	0.000	0.000	0.000	0.000
149	D	550	GLY	0	0.072	0.040	20.494	-0.006	-0.006	0.000	0.000	0.000	0.000
150	D	551	LEU	0	0.021	0.011	18.426	0.008	0.008	0.000	0.000	0.000	0.000
151	D	552	ASN	0	-0.048	-0.025	21.281	-0.008	-0.008	0.000	0.000	0.000	0.000
152	D	553	PHE	0	0.074	0.044	22.372	0.008	0.008	0.000	0.000	0.000	0.000
153	D	554	VAL	0	0.054	0.021	24.276	-0.009	-0.009	0.000	0.000	0.000	0.000
154	D	555	ASN	0	-0.044	-0.043	26.548	0.014	0.014	0.000	0.000	0.000	0.000
155	D	556	ASP	-1	-0.732	-0.866	24.681	0.088	0.088	0.000	0.000	0.000	0.000
156	D	557	LEU	0	-0.023	0.003	27.862	0.001	0.001	0.000	0.000	0.000	0.000
157	D	558	ALA	0	-0.055	-0.011	30.005	0.001	0.001	0.000	0.000	0.000	0.000
158	D	559	SER	0	-0.023	-0.014	30.480	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	560	PRO	0	0.021	0.018	26.387	0.000	0.000	0.000	0.000	0.000	0.000
160	D	561	VAL	0	0.032	0.026	23.065	-0.007	-0.007	0.000	0.000	0.000	0.000
161	D	562	SER	0	-0.052	-0.024	24.238	0.014	0.014	0.000	0.000	0.000	0.000
162	D	563	THR	0	-0.007	-0.023	18.888	-0.003	-0.003	0.000	0.000	0.000	0.000
163	D	564	ALA	0	-0.054	-0.043	19.287	0.003	0.003	0.000	0.000	0.000	0.000
164	D	565	GLU	-1	-0.859	-0.921	21.189	0.030	0.030	0.000	0.000	0.000	0.000
165	D	566	MET	0	0.002	0.001	18.679	-0.003	-0.003	0.000	0.000	0.000	0.000
166	D	567	MET	0	-0.147	-0.064	17.471	0.002	0.002	0.000	0.000	0.000	0.000
167	D	568	ASP	-1	-0.859	-0.921	21.569	-0.012	-0.012	0.000	0.000	0.000	0.000
168	D	569	ASP	-1	-0.932	-0.963	24.197	-0.026	-0.026	0.000	0.000	0.000	0.000
169	D	570	PHE	0	-0.059	-0.051	23.722	0.005	0.005	0.000	0.000	0.000	0.000
170	D	571	SER	0	-0.074	-0.018	27.907	0.003	0.003	0.000	0.000	0.000	0.000
171	D	572	PRO	0	0.023	0.024	26.116	0.003	0.003	0.000	0.000	0.000	0.000
172	D	573	PHE	0	-0.035	-0.021	28.392	-0.006	-0.006	0.000	0.000	0.000	0.000
173	D	574	PHE	0	0.008	-0.006	25.803	0.003	0.003	0.000	0.000	0.000	0.000
174	D	575	THR	0	0.019	0.007	25.347	0.005	0.005	0.000	0.000	0.000	0.000
175	D	576	VAL	0	-0.088	-0.057	23.728	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	577	GLU	-1	-0.908	-0.954	23.266	0.010	0.010	0.000	0.000	0.000	0.000
177	D	578	PHE	0	0.022	0.007	16.415	0.011	0.011	0.000	0.000	0.000	0.000
178	D	579	PRO	0	0.008	0.011	18.966	-0.004	-0.004	0.000	0.000	0.000	0.000
179	D	580	PRO	0	-0.013	-0.020	21.003	-0.011	-0.011	0.000	0.000	0.000	0.000
180	D	581	ILE	0	-0.011	0.006	18.138	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:383:LEU)