FMO DATABASE

FMODB ID: 22Z7R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1808464.557598
FMO2-HF: Nuclear repulsion	1739602.690539
FMO2-HF: Total energy	-68861.867059
FMO2-MP2: Total energy	-69059.589314

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.
-2.545	3.975	4.379	-3.189	-7.709	-0.006

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 : 0.035 / q_NPA : 0.020

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	-0.063	-0.033	2.837	-2.826	0.863	0.400	-1.925	-2.165	-0.005
4	D	386	VAL	0	-0.092	-0.042	4.410	0.511	0.596	-0.001	-0.012	-0.071	0.000
5	D	387	ARG	1	0.973	0.954	7.688	0.897	0.897	0.000	0.000	0.000	0.000
6	D	388	TYR	0	0.074	0.031	9.539	0.029	0.029	0.000	0.000	0.000	0.000
7	D	389	ASP	-1	-0.879	-0.925	10.675	-0.264	-0.264	0.000	0.000	0.000	0.000
8	D	390	TYR	0	0.057	0.031	13.949	-0.006	-0.006	0.000	0.000	0.000	0.000
9	D	391	GLY	0	0.003	0.009	16.478	-0.016	-0.016	0.000	0.000	0.000	0.000
10	D	392	HIS	1	0.754	0.876	10.594	0.357	0.357	0.000	0.000	0.000	0.000
11	D	393	TYR	0	0.048	0.007	12.732	0.008	0.008	0.000	0.000	0.000	0.000
12	D	394	LEU	0	-0.011	0.000	11.527	-0.021	-0.021	0.000	0.000	0.000	0.000
13	D	395	ILE	0	-0.045	-0.035	7.950	0.002	0.002	0.000	0.000	0.000	0.000
14	D	396	MET	0	-0.011	0.018	10.806	0.009	0.009	0.000	0.000	0.000	0.000
15	D	397	LEU	0	-0.018	-0.010	7.945	-0.014	-0.014	0.000	0.000	0.000	0.000
16	D	398	GLY	0	0.078	0.014	11.918	0.056	0.056	0.000	0.000	0.000	0.000
17	D	399	PRO	0	0.002	0.011	14.606	-0.030	-0.030	0.000	0.000	0.000	0.000
18	D	400	PHE	0	-0.069	-0.034	17.914	0.010	0.010	0.000	0.000	0.000	0.000
19	D	413	TYR	0	0.067	0.032	18.588	0.005	0.005	0.000	0.000	0.000	0.000
20	D	414	ALA	0	-0.016	-0.016	20.208	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	415	GLU	-1	-0.852	-0.920	20.671	0.286	0.286	0.000	0.000	0.000	0.000
22	D	416	SER	0	-0.053	-0.041	16.719	0.036	0.036	0.000	0.000	0.000	0.000
23	D	417	SER	0	-0.014	-0.017	15.881	0.057	0.057	0.000	0.000	0.000	0.000
24	D	418	TRP	0	-0.007	0.002	16.377	0.051	0.051	0.000	0.000	0.000	0.000
25	D	419	ALA	0	0.024	0.012	15.449	0.036	0.036	0.000	0.000	0.000	0.000
26	D	420	GLN	0	-0.010	-0.006	11.027	0.106	0.106	0.000	0.000	0.000	0.000
27	D	421	ALA	0	0.039	0.022	11.340	0.131	0.131	0.000	0.000	0.000	0.000
28	D	422	ALA	0	0.028	0.035	12.707	0.083	0.083	0.000	0.000	0.000	0.000
29	D	423	VAL	0	0.008	-0.015	9.151	0.047	0.047	0.000	0.000	0.000	0.000
30	D	424	GLN	0	-0.044	-0.021	7.318	0.068	0.068	0.000	0.000	0.000	0.000
31	D	425	THR	0	0.038	0.010	8.200	0.194	0.194	0.000	0.000	0.000	0.000
32	D	426	ALA	0	0.000	-0.008	10.393	-0.016	-0.016	0.000	0.000	0.000	0.000
33	D	427	LEU	0	-0.024	-0.010	4.194	-0.295	-0.110	-0.001	-0.013	-0.172	0.000
34	D	428	GLU	-1	-0.927	-0.941	6.429	1.690	1.690	0.000	0.000	0.000	0.000
35	D	429	LEU	0	-0.025	-0.013	7.660	-0.260	-0.260	0.000	0.000	0.000	0.000
36	D	430	PHE	0	-0.008	-0.023	6.579	-0.198	-0.198	0.000	0.000	0.000	0.000
37	D	431	SER	0	-0.033	-0.031	5.301	-0.110	-0.110	0.000	0.000	0.000	0.000
38	D	432	ALA	0	-0.022	-0.004	7.443	-0.205	-0.205	0.000	0.000	0.000	0.000
39	D	433	LEU	0	-0.087	-0.034	10.692	-0.111	-0.111	0.000	0.000	0.000	0.000
40	D	434	TYR	0	-0.071	-0.076	9.854	-0.066	-0.066	0.000	0.000	0.000	0.000
41	D	435	PRO	0	0.027	0.043	9.010	-0.074	-0.074	0.000	0.000	0.000	0.000
42	D	436	ALA	0	0.019	-0.001	9.210	-0.079	-0.079	0.000	0.000	0.000	0.000
43	D	437	PRO	0	0.008	-0.003	6.611	0.037	0.037	0.000	0.000	0.000	0.000
44	D	438	CYS	0	-0.048	-0.020	6.579	0.185	0.185	0.000	0.000	0.000	0.000
45	D	439	ILE	0	0.064	0.046	2.397	-0.719	-0.218	2.172	-0.422	-2.251	0.002
46	D	440	SER	0	-0.025	-0.019	4.604	-0.600	-0.564	-0.001	-0.008	-0.027	0.000
47	D	441	GLY	0	0.050	0.046	4.606	0.023	0.078	-0.001	-0.007	-0.046	0.000
48	D	442	TYR	0	0.018	0.003	2.461	-1.761	-0.004	1.812	-0.774	-2.795	-0.003
49	D	443	ALA	0	0.002	0.011	4.304	-0.314	-0.234	0.000	-0.022	-0.057	0.000
50	D	444	ARG	1	0.850	0.897	7.206	-0.390	-0.390	0.000	0.000	0.000	0.000
51	D	445	PRO	0	-0.014	0.007	7.887	-0.006	-0.006	0.000	0.000	0.000	0.000
52	D	446	PRO	0	0.035	0.008	10.945	-0.027	-0.027	0.000	0.000	0.000	0.000
53	D	447	GLY	0	-0.035	-0.009	13.286	0.057	0.057	0.000	0.000	0.000	0.000
54	D	448	PRO	0	-0.058	-0.037	14.631	-0.010	-0.010	0.000	0.000	0.000	0.000
55	D	449	SER	0	0.040	-0.016	15.156	-0.007	-0.007	0.000	0.000	0.000	0.000
56	D	450	ALA	0	0.043	0.029	17.129	0.023	0.023	0.000	0.000	0.000	0.000
57	D	451	VAL	0	0.036	0.019	16.608	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	452	ILE	0	0.015	0.004	16.544	-0.005	-0.005	0.000	0.000	0.000	0.000
59	D	453	GLU	-1	-0.882	-0.916	16.258	0.067	0.067	0.000	0.000	0.000	0.000
60	D	454	HIS	0	-0.049	-0.018	11.556	-0.025	-0.025	0.000	0.000	0.000	0.000
61	D	455	LEU	0	0.006	-0.004	12.463	-0.020	-0.020	0.000	0.000	0.000	0.000
62	D	456	GLY	0	0.029	0.020	14.036	-0.031	-0.031	0.000	0.000	0.000	0.000
63	D	457	SER	0	-0.087	-0.052	11.471	-0.025	-0.025	0.000	0.000	0.000	0.000
64	D	458	LEU	0	-0.057	-0.023	7.840	-0.053	-0.053	0.000	0.000	0.000	0.000
65	D	459	VAL	0	-0.041	-0.012	10.400	-0.060	-0.060	0.000	0.000	0.000	0.000
66	D	460	PRO	0	-0.028	-0.011	11.045	-0.002	-0.002	0.000	0.000	0.000	0.000
67	D	461	LYS	1	0.803	0.893	13.919	0.291	0.291	0.000	0.000	0.000	0.000
68	D	462	GLY	0	-0.040	-0.016	16.406	-0.004	-0.004	0.000	0.000	0.000	0.000
69	D	463	GLY	0	0.097	0.048	17.981	0.004	0.004	0.000	0.000	0.000	0.000
70	D	464	LEU	0	-0.067	-0.028	13.790	-0.013	-0.013	0.000	0.000	0.000	0.000
71	D	465	LEU	0	-0.001	0.009	17.893	0.007	0.007	0.000	0.000	0.000	0.000
72	D	466	LEU	0	-0.009	-0.005	18.193	0.001	0.001	0.000	0.000	0.000	0.000
73	D	467	PHE	0	0.020	-0.003	20.427	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	468	LEU	0	0.016	0.001	22.424	0.011	0.011	0.000	0.000	0.000	0.000
75	D	469	SER	0	-0.047	-0.053	25.045	0.009	0.009	0.000	0.000	0.000	0.000
76	D	470	HIS	0	-0.022	-0.029	19.547	0.018	0.018	0.000	0.000	0.000	0.000
77	D	471	LEU	0	-0.033	-0.004	19.628	0.015	0.015	0.000	0.000	0.000	0.000
78	D	472	PRO	0	0.016	0.001	19.269	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	473	ASP	-1	-0.812	-0.903	21.588	0.109	0.109	0.000	0.000	0.000	0.000
80	D	474	ASP	-1	-0.792	-0.870	24.310	0.133	0.133	0.000	0.000	0.000	0.000
81	D	475	VAL	0	-0.029	-0.015	23.161	-0.010	-0.010	0.000	0.000	0.000	0.000
82	D	476	LYS	1	0.801	0.905	23.198	-0.106	-0.106	0.000	0.000	0.000	0.000
83	D	477	ASP	-1	-0.858	-0.923	27.332	0.072	0.072	0.000	0.000	0.000	0.000
84	D	478	GLY	0	-0.061	-0.022	29.911	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	479	LEU	0	-0.075	-0.038	27.288	-0.006	-0.006	0.000	0.000	0.000	0.000
86	D	480	GLY	0	-0.098	-0.047	31.744	-0.009	-0.009	0.000	0.000	0.000	0.000
87	D	488	THR	0	0.040	0.004	35.996	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	489	GLY	0	0.053	0.029	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	490	PRO	0	0.038	-0.010	33.145	0.003	0.003	0.000	0.000	0.000	0.000
90	D	491	GLY	0	0.000	0.016	33.839	0.002	0.002	0.000	0.000	0.000	0.000
91	D	492	MET	0	0.011	0.005	30.606	0.002	0.002	0.000	0.000	0.000	0.000
92	D	493	GLN	0	0.025	0.034	28.784	0.003	0.003	0.000	0.000	0.000	0.000
93	D	494	GLN	0	-0.022	0.007	29.154	0.003	0.003	0.000	0.000	0.000	0.000
94	D	495	PHE	0	0.015	0.021	29.086	0.004	0.004	0.000	0.000	0.000	0.000
95	D	496	VAL	0	0.054	0.035	24.892	0.007	0.007	0.000	0.000	0.000	0.000
96	D	497	SER	0	-0.038	-0.036	25.632	0.006	0.006	0.000	0.000	0.000	0.000
97	D	498	SER	0	-0.098	-0.071	26.131	0.007	0.007	0.000	0.000	0.000	0.000
98	D	499	TYR	0	-0.001	-0.004	24.545	0.003	0.003	0.000	0.000	0.000	0.000
99	D	500	PHE	0	0.010	-0.020	18.425	0.016	0.016	0.000	0.000	0.000	0.000
100	D	501	LEU	0	-0.061	0.000	21.150	-0.002	-0.002	0.000	0.000	0.000	0.000
101	D	502	ASN	0	-0.022	-0.031	22.062	0.010	0.010	0.000	0.000	0.000	0.000
102	D	503	PRO	0	0.039	0.027	21.645	0.006	0.006	0.000	0.000	0.000	0.000
103	D	504	ALA	0	0.019	0.020	19.371	0.004	0.004	0.000	0.000	0.000	0.000
104	D	505	CYS	0	0.001	0.019	15.515	0.018	0.018	0.000	0.000	0.000	0.000
105	D	506	SER	0	-0.013	-0.009	14.477	0.007	0.007	0.000	0.000	0.000	0.000
106	D	507	ASN	0	-0.003	-0.011	12.772	0.065	0.065	0.000	0.000	0.000	0.000
107	D	508	VAL	0	-0.030	0.007	6.071	0.031	0.031	0.000	0.000	0.000	0.000
108	D	509	PHE	0	0.057	0.025	8.998	-0.048	-0.048	0.000	0.000	0.000	0.000
109	D	510	ILE	0	0.004	-0.004	4.541	-0.067	0.065	-0.001	-0.006	-0.125	0.000
110	D	511	THR	0	0.041	0.014	6.904	-0.032	-0.032	0.000	0.000	0.000	0.000
111	D	512	VAL	0	-0.019	-0.005	6.994	-0.078	-0.078	0.000	0.000	0.000	0.000
112	D	513	ARG	1	0.932	0.969	8.936	0.539	0.539	0.000	0.000	0.000	0.000
113	D	514	GLN	0	0.060	0.029	10.951	-0.023	-0.023	0.000	0.000	0.000	0.000
114	D	515	ARG	1	0.880	0.924	13.567	0.242	0.242	0.000	0.000	0.000	0.000
115	D	516	GLY	0	0.033	0.023	15.945	-0.016	-0.016	0.000	0.000	0.000	0.000
116	D	517	GLU	-1	-0.928	-0.966	15.126	-0.339	-0.339	0.000	0.000	0.000	0.000
117	D	518	LYS	1	0.876	0.934	16.367	0.026	0.026	0.000	0.000	0.000	0.000
118	D	519	ILE	0	0.051	0.040	13.291	0.001	0.001	0.000	0.000	0.000	0.000
119	D	520	ASN	0	0.017	0.005	16.226	0.041	0.041	0.000	0.000	0.000	0.000
120	D	521	GLY	0	0.026	0.018	19.751	-0.009	-0.009	0.000	0.000	0.000	0.000
121	D	522	ARG	1	0.892	0.959	16.308	-0.084	-0.084	0.000	0.000	0.000	0.000
122	D	523	THR	0	0.011	0.009	16.581	-0.024	-0.024	0.000	0.000	0.000	0.000
123	D	524	VAL	0	0.067	0.032	10.514	0.035	0.035	0.000	0.000	0.000	0.000
124	D	525	LEU	0	0.069	0.030	12.606	0.051	0.051	0.000	0.000	0.000	0.000
125	D	526	GLN	0	-0.011	-0.005	14.228	0.026	0.026	0.000	0.000	0.000	0.000
126	D	527	ALA	0	-0.021	-0.005	12.820	0.022	0.022	0.000	0.000	0.000	0.000
127	D	528	LEU	0	0.033	0.020	8.348	0.047	0.047	0.000	0.000	0.000	0.000
128	D	529	GLY	0	0.079	0.042	11.887	0.056	0.056	0.000	0.000	0.000	0.000
129	D	530	ARG	1	0.854	0.913	15.211	-0.153	-0.153	0.000	0.000	0.000	0.000
130	D	531	ALA	0	0.011	0.003	11.876	0.006	0.006	0.000	0.000	0.000	0.000
131	D	532	CYS	0	-0.021	-0.011	11.900	0.080	0.080	0.000	0.000	0.000	0.000
132	D	533	ASP	-1	-0.893	-0.951	14.082	0.218	0.218	0.000	0.000	0.000	0.000
133	D	534	MET	0	-0.064	-0.030	16.446	-0.020	-0.020	0.000	0.000	0.000	0.000
134	D	535	ALA	0	-0.008	0.017	13.531	0.005	0.005	0.000	0.000	0.000	0.000
135	D	536	GLY	0	-0.029	0.002	15.516	0.021	0.021	0.000	0.000	0.000	0.000
136	D	537	CYS	0	-0.059	-0.026	13.046	0.028	0.028	0.000	0.000	0.000	0.000
137	D	538	GLN	0	0.018	0.006	15.568	-0.019	-0.019	0.000	0.000	0.000	0.000
138	D	539	HIS	0	-0.018	-0.017	13.221	0.023	0.023	0.000	0.000	0.000	0.000
139	D	540	TYR	0	0.009	0.001	14.439	-0.022	-0.022	0.000	0.000	0.000	0.000
140	D	541	VAL	0	-0.025	-0.026	14.180	0.012	0.012	0.000	0.000	0.000	0.000
141	D	542	LEU	0	0.044	0.018	14.721	-0.020	-0.020	0.000	0.000	0.000	0.000
142	D	543	GLY	0	0.069	0.037	16.251	-0.009	-0.009	0.000	0.000	0.000	0.000
143	D	544	SER	0	-0.052	-0.028	15.637	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	545	THR	0	-0.038	-0.011	13.109	0.008	0.008	0.000	0.000	0.000	0.000
145	D	546	VAL	0	0.044	0.003	15.815	-0.018	-0.018	0.000	0.000	0.000	0.000
146	D	547	PRO	0	-0.034	-0.028	19.227	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	548	LEU	0	-0.023	0.005	21.301	-0.002	-0.002	0.000	0.000	0.000	0.000
148	D	549	GLY	0	0.047	0.026	22.335	0.005	0.005	0.000	0.000	0.000	0.000
149	D	550	GLY	0	0.035	0.020	20.411	-0.012	-0.012	0.000	0.000	0.000	0.000
150	D	551	LEU	0	-0.021	-0.013	18.460	-0.002	-0.002	0.000	0.000	0.000	0.000
151	D	552	ASN	0	-0.020	-0.019	21.161	0.004	0.004	0.000	0.000	0.000	0.000
152	D	553	PHE	0	0.069	0.039	22.468	0.005	0.005	0.000	0.000	0.000	0.000
153	D	554	VAL	0	0.065	0.021	24.793	-0.006	-0.006	0.000	0.000	0.000	0.000
154	D	555	ASN	0	-0.027	-0.017	27.090	0.011	0.011	0.000	0.000	0.000	0.000
155	D	556	ASP	-1	-0.736	-0.866	24.824	0.031	0.031	0.000	0.000	0.000	0.000
156	D	557	LEU	0	-0.019	-0.002	27.963	0.003	0.003	0.000	0.000	0.000	0.000
157	D	558	ALA	0	-0.042	-0.006	30.125	0.002	0.002	0.000	0.000	0.000	0.000
158	D	559	SER	0	-0.040	-0.038	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	560	PRO	0	-0.014	0.027	26.238	-0.003	-0.003	0.000	0.000	0.000	0.000
160	D	561	VAL	0	0.020	0.013	23.044	-0.004	-0.004	0.000	0.000	0.000	0.000
161	D	562	SER	0	-0.020	-0.012	24.016	0.011	0.011	0.000	0.000	0.000	0.000
162	D	563	THR	0	-0.001	-0.021	18.592	-0.006	-0.006	0.000	0.000	0.000	0.000
163	D	564	ALA	0	-0.055	-0.025	19.243	-0.007	-0.007	0.000	0.000	0.000	0.000
164	D	565	GLU	-1	-0.833	-0.910	20.891	-0.025	-0.025	0.000	0.000	0.000	0.000
165	D	566	MET	0	0.000	0.008	18.558	-0.005	-0.005	0.000	0.000	0.000	0.000
166	D	567	MET	0	-0.119	-0.050	17.774	-0.005	-0.005	0.000	0.000	0.000	0.000
167	D	568	ASP	-1	-0.856	-0.918	21.387	-0.056	-0.056	0.000	0.000	0.000	0.000
168	D	569	ASP	-1	-0.908	-0.957	24.459	-0.071	-0.071	0.000	0.000	0.000	0.000
169	D	570	PHE	0	-0.076	-0.043	23.474	0.004	0.004	0.000	0.000	0.000	0.000
170	D	571	SER	0	-0.078	-0.032	27.889	0.005	0.005	0.000	0.000	0.000	0.000
171	D	572	PRO	0	0.006	0.016	25.979	0.005	0.005	0.000	0.000	0.000	0.000
172	D	573	PHE	0	-0.034	-0.021	28.270	-0.001	-0.001	0.000	0.000	0.000	0.000
173	D	574	PHE	0	-0.012	-0.018	25.926	0.001	0.001	0.000	0.000	0.000	0.000
174	D	575	THR	0	0.009	0.004	25.243	0.004	0.004	0.000	0.000	0.000	0.000
175	D	576	VAL	0	-0.080	-0.046	24.044	0.005	0.005	0.000	0.000	0.000	0.000
176	D	577	GLU	-1	-0.851	-0.928	23.448	-0.048	-0.048	0.000	0.000	0.000	0.000
177	D	578	PHE	0	0.010	0.011	16.859	0.010	0.010	0.000	0.000	0.000	0.000
178	D	579	PRO	0	-0.011	0.002	19.396	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	580	PRO	0	-0.002	-0.012	21.159	-0.012	-0.012	0.000	0.000	0.000	0.000
180	D	581	ILE	0	-0.006	0.010	18.198	0.007	0.007	0.000	0.000	0.000	0.000

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