FMO DATABASE

FMODB ID: M3K6Z

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1805658.095227
FMO2-HF: Nuclear repulsion	1736798.727242
FMO2-HF: Total energy	-68859.367985
FMO2-MP2: Total energy	-69057.30178

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.
-2.155	3.926	5.031	-3.527	-7.583	0

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 : 0.023 / q_NPA : 0.012

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	-0.074	-0.041	2.912	-2.949	0.800	0.358	-1.936	-2.171	-0.002
4	D	386	VAL	0	-0.063	-0.026	4.753	0.524	0.612	-0.001	-0.010	-0.076	0.000
5	D	387	ARG	1	0.971	0.956	7.733	0.896	0.896	0.000	0.000	0.000	0.000
6	D	388	TYR	0	0.025	-0.064	9.064	0.002	0.002	0.000	0.000	0.000	0.000
7	D	389	ASP	-1	-0.959	-0.964	10.596	-0.246	-0.246	0.000	0.000	0.000	0.000
8	D	390	TYR	0	0.051	0.031	13.702	0.005	0.005	0.000	0.000	0.000	0.000
9	D	391	GLY	0	0.021	0.016	16.161	-0.014	-0.014	0.000	0.000	0.000	0.000
10	D	392	HIS	1	0.751	0.878	9.457	0.357	0.357	0.000	0.000	0.000	0.000
11	D	393	TYR	0	0.049	0.014	11.961	0.009	0.009	0.000	0.000	0.000	0.000
12	D	394	LEU	0	0.005	0.013	11.010	-0.003	-0.003	0.000	0.000	0.000	0.000
13	D	395	ILE	0	-0.031	-0.026	7.955	0.001	0.001	0.000	0.000	0.000	0.000
14	D	396	MET	0	-0.030	-0.005	10.380	0.027	0.027	0.000	0.000	0.000	0.000
15	D	397	LEU	0	-0.021	-0.012	8.157	-0.013	-0.013	0.000	0.000	0.000	0.000
16	D	398	GLY	0	0.063	0.009	11.544	0.044	0.044	0.000	0.000	0.000	0.000
17	D	399	PRO	0	-0.012	0.001	14.554	-0.033	-0.033	0.000	0.000	0.000	0.000
18	D	400	PHE	0	0.031	0.033	17.956	0.000	0.000	0.000	0.000	0.000	0.000
19	D	413	TYR	0	0.058	0.023	19.200	0.004	0.004	0.000	0.000	0.000	0.000
20	D	414	ALA	0	-0.031	-0.031	20.888	-0.002	-0.002	0.000	0.000	0.000	0.000
21	D	415	GLU	-1	-0.860	-0.919	21.506	0.321	0.321	0.000	0.000	0.000	0.000
22	D	416	SER	0	-0.028	-0.022	17.233	0.036	0.036	0.000	0.000	0.000	0.000
23	D	417	SER	0	-0.042	-0.032	16.613	0.076	0.076	0.000	0.000	0.000	0.000
24	D	418	TRP	0	0.018	0.009	17.362	0.050	0.050	0.000	0.000	0.000	0.000
25	D	419	ALA	0	0.027	0.014	16.311	0.049	0.049	0.000	0.000	0.000	0.000
26	D	420	GLN	0	-0.013	-0.001	11.957	0.113	0.113	0.000	0.000	0.000	0.000
27	D	421	ALA	0	0.008	0.001	12.407	0.141	0.141	0.000	0.000	0.000	0.000
28	D	422	ALA	0	0.040	0.028	13.370	0.082	0.082	0.000	0.000	0.000	0.000
29	D	423	VAL	0	0.003	-0.004	9.907	0.098	0.098	0.000	0.000	0.000	0.000
30	D	424	GLN	0	-0.014	-0.024	7.533	0.045	0.045	0.000	0.000	0.000	0.000
31	D	425	THR	0	0.053	0.055	8.403	0.296	0.296	0.000	0.000	0.000	0.000
32	D	426	ALA	0	0.017	-0.006	10.199	0.070	0.070	0.000	0.000	0.000	0.000
33	D	427	LEU	0	-0.049	-0.023	4.466	-0.223	-0.075	-0.001	-0.008	-0.139	0.000
34	D	428	GLU	-1	-0.917	-0.950	6.626	2.070	2.070	0.000	0.000	0.000	0.000
35	D	429	LEU	0	-0.029	-0.010	7.600	-0.340	-0.340	0.000	0.000	0.000	0.000
36	D	430	PHE	0	0.001	-0.018	6.552	-0.297	-0.297	0.000	0.000	0.000	0.000
37	D	431	SER	0	-0.039	-0.020	4.693	-0.197	-0.104	-0.001	-0.005	-0.087	0.000
38	D	432	ALA	0	-0.012	-0.001	6.927	-0.297	-0.297	0.000	0.000	0.000	0.000
39	D	433	LEU	0	-0.115	-0.053	10.327	-0.163	-0.163	0.000	0.000	0.000	0.000
40	D	434	TYR	0	-0.021	-0.040	9.679	-0.104	-0.104	0.000	0.000	0.000	0.000
41	D	435	PRO	0	-0.009	0.033	8.812	-0.060	-0.060	0.000	0.000	0.000	0.000
42	D	436	ALA	0	0.018	-0.006	9.522	-0.131	-0.131	0.000	0.000	0.000	0.000
43	D	437	PRO	0	0.011	0.007	6.744	0.074	0.074	0.000	0.000	0.000	0.000
44	D	438	CYS	0	-0.030	-0.013	7.168	0.008	0.008	0.000	0.000	0.000	0.000
45	D	439	ILE	0	0.032	0.008	2.349	-1.034	0.095	1.087	-0.419	-1.797	0.002
46	D	440	SER	0	-0.077	-0.049	3.790	-0.963	-0.745	0.006	-0.097	-0.127	0.000
47	D	441	GLY	0	0.070	0.055	4.726	0.156	0.231	-0.001	-0.008	-0.066	0.000
48	D	442	TYR	0	0.013	0.005	2.273	-0.668	-0.335	3.583	-1.028	-2.887	0.000
49	D	443	ALA	0	0.019	-0.016	3.945	-0.496	-0.389	0.002	-0.008	-0.101	0.000
50	D	444	ARG	1	0.943	0.984	6.997	-0.461	-0.461	0.000	0.000	0.000	0.000
51	D	445	PRO	0	-0.058	0.012	8.093	-0.024	-0.024	0.000	0.000	0.000	0.000
52	D	446	PRO	0	0.061	0.018	10.899	-0.019	-0.019	0.000	0.000	0.000	0.000
53	D	447	GLY	0	-0.064	-0.019	13.441	0.062	0.062	0.000	0.000	0.000	0.000
54	D	448	PRO	0	-0.025	-0.018	15.050	-0.007	-0.007	0.000	0.000	0.000	0.000
55	D	449	SER	0	0.056	0.002	16.092	-0.021	-0.021	0.000	0.000	0.000	0.000
56	D	450	ALA	0	0.023	0.016	17.362	0.025	0.025	0.000	0.000	0.000	0.000
57	D	451	VAL	0	0.049	0.029	16.402	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	452	ILE	0	-0.012	-0.006	16.432	0.003	0.003	0.000	0.000	0.000	0.000
59	D	453	GLU	-1	-0.917	-0.972	17.287	0.059	0.059	0.000	0.000	0.000	0.000
60	D	454	HIS	0	-0.056	-0.021	11.767	-0.049	-0.049	0.000	0.000	0.000	0.000
61	D	455	LEU	0	-0.014	-0.020	12.344	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	456	GLY	0	0.016	0.022	13.941	-0.034	-0.034	0.000	0.000	0.000	0.000
63	D	457	SER	0	-0.081	-0.032	10.952	-0.044	-0.044	0.000	0.000	0.000	0.000
64	D	458	LEU	0	-0.022	-0.015	7.568	-0.050	-0.050	0.000	0.000	0.000	0.000
65	D	459	VAL	0	-0.021	-0.002	9.812	-0.067	-0.067	0.000	0.000	0.000	0.000
66	D	460	PRO	0	-0.068	-0.025	10.846	-0.009	-0.009	0.000	0.000	0.000	0.000
67	D	461	LYS	1	0.878	0.945	13.799	0.339	0.339	0.000	0.000	0.000	0.000
68	D	462	GLY	0	-0.004	0.009	16.237	0.001	0.001	0.000	0.000	0.000	0.000
69	D	463	GLY	0	0.066	0.034	17.385	0.005	0.005	0.000	0.000	0.000	0.000
70	D	464	LEU	0	-0.044	-0.017	13.326	-0.008	-0.008	0.000	0.000	0.000	0.000
71	D	465	LEU	0	-0.011	0.006	17.573	0.004	0.004	0.000	0.000	0.000	0.000
72	D	466	LEU	0	-0.009	-0.007	17.561	0.005	0.005	0.000	0.000	0.000	0.000
73	D	467	PHE	0	0.028	0.005	20.164	-0.009	-0.009	0.000	0.000	0.000	0.000
74	D	468	LEU	0	0.010	-0.005	22.285	0.013	0.013	0.000	0.000	0.000	0.000
75	D	469	SER	0	-0.069	-0.017	24.569	0.012	0.012	0.000	0.000	0.000	0.000
76	D	470	HIS	0	-0.018	-0.018	19.625	0.022	0.022	0.000	0.000	0.000	0.000
77	D	471	LEU	0	-0.038	-0.011	19.880	0.021	0.021	0.000	0.000	0.000	0.000
78	D	472	PRO	0	0.004	0.006	19.343	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	473	ASP	-1	-0.877	-0.959	21.711	0.165	0.165	0.000	0.000	0.000	0.000
80	D	474	ASP	-1	-0.859	-0.906	24.225	0.152	0.152	0.000	0.000	0.000	0.000
81	D	475	VAL	0	0.002	0.000	23.307	-0.011	-0.011	0.000	0.000	0.000	0.000
82	D	476	LYS	1	0.795	0.903	24.390	-0.144	-0.144	0.000	0.000	0.000	0.000
83	D	477	ASP	-1	-0.875	-0.944	26.836	0.102	0.102	0.000	0.000	0.000	0.000
84	D	478	GLY	0	-0.097	-0.033	29.306	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	479	LEU	0	-0.076	-0.035	27.557	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	480	GLY	0	-0.024	-0.010	31.805	-0.008	-0.008	0.000	0.000	0.000	0.000
87	D	488	THR	0	0.038	0.006	35.780	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	489	GLY	0	0.039	0.016	35.595	-0.001	-0.001	0.000	0.000	0.000	0.000
89	D	490	PRO	0	0.039	-0.007	32.744	0.004	0.004	0.000	0.000	0.000	0.000
90	D	491	GLY	0	0.026	0.026	33.512	0.002	0.002	0.000	0.000	0.000	0.000
91	D	492	MET	0	-0.003	-0.003	29.925	0.002	0.002	0.000	0.000	0.000	0.000
92	D	493	GLN	0	0.029	0.023	28.927	0.003	0.003	0.000	0.000	0.000	0.000
93	D	494	GLN	0	-0.047	-0.024	29.008	0.007	0.007	0.000	0.000	0.000	0.000
94	D	495	PHE	0	0.018	0.019	28.668	0.003	0.003	0.000	0.000	0.000	0.000
95	D	496	VAL	0	0.049	0.022	24.679	0.008	0.008	0.000	0.000	0.000	0.000
96	D	497	SER	0	-0.032	-0.013	25.098	0.007	0.007	0.000	0.000	0.000	0.000
97	D	498	SER	0	-0.057	-0.025	25.807	0.007	0.007	0.000	0.000	0.000	0.000
98	D	499	TYR	0	-0.044	-0.030	24.395	0.000	0.000	0.000	0.000	0.000	0.000
99	D	500	PHE	0	0.009	-0.017	18.774	0.020	0.020	0.000	0.000	0.000	0.000
100	D	501	LEU	0	-0.022	0.009	21.059	0.000	0.000	0.000	0.000	0.000	0.000
101	D	502	ASN	0	-0.038	-0.037	22.041	0.013	0.013	0.000	0.000	0.000	0.000
102	D	503	PRO	0	0.036	0.037	21.912	0.006	0.006	0.000	0.000	0.000	0.000
103	D	504	ALA	0	0.017	0.007	19.391	0.008	0.008	0.000	0.000	0.000	0.000
104	D	505	CYS	0	0.006	0.021	15.037	0.021	0.021	0.000	0.000	0.000	0.000
105	D	506	SER	0	-0.050	-0.030	15.167	0.009	0.009	0.000	0.000	0.000	0.000
106	D	507	ASN	0	-0.023	-0.031	13.127	0.089	0.089	0.000	0.000	0.000	0.000
107	D	508	VAL	0	-0.021	0.001	6.531	0.002	0.002	0.000	0.000	0.000	0.000
108	D	509	PHE	0	0.043	0.024	8.950	-0.023	-0.023	0.000	0.000	0.000	0.000
109	D	510	ILE	0	0.010	-0.006	4.464	-0.040	0.101	-0.001	-0.008	-0.132	0.000
110	D	511	THR	0	0.042	0.033	6.281	-0.122	-0.122	0.000	0.000	0.000	0.000
111	D	512	VAL	0	0.015	0.016	6.588	-0.135	-0.135	0.000	0.000	0.000	0.000
112	D	513	ARG	1	0.920	0.959	8.242	0.533	0.533	0.000	0.000	0.000	0.000
113	D	514	GLN	0	0.099	0.029	10.523	0.003	0.003	0.000	0.000	0.000	0.000
114	D	515	ARG	1	0.868	0.923	13.352	0.217	0.217	0.000	0.000	0.000	0.000
115	D	516	GLY	0	0.036	0.021	15.346	-0.014	-0.014	0.000	0.000	0.000	0.000
116	D	517	GLU	-1	-0.941	-0.971	15.172	-0.280	-0.280	0.000	0.000	0.000	0.000
117	D	518	LYS	1	0.887	0.951	16.868	-0.022	-0.022	0.000	0.000	0.000	0.000
118	D	519	ILE	0	0.084	0.048	13.519	-0.008	-0.008	0.000	0.000	0.000	0.000
119	D	520	ASN	0	0.000	-0.001	16.757	0.056	0.056	0.000	0.000	0.000	0.000
120	D	521	GLY	0	0.009	0.010	19.849	-0.013	-0.013	0.000	0.000	0.000	0.000
121	D	522	ARG	1	0.925	0.971	16.256	-0.177	-0.177	0.000	0.000	0.000	0.000
122	D	523	THR	0	0.012	-0.010	16.375	-0.036	-0.036	0.000	0.000	0.000	0.000
123	D	524	VAL	0	0.074	0.039	10.339	0.035	0.035	0.000	0.000	0.000	0.000
124	D	525	LEU	0	0.081	0.034	12.710	0.070	0.070	0.000	0.000	0.000	0.000
125	D	526	GLN	0	-0.040	-0.009	14.243	0.032	0.032	0.000	0.000	0.000	0.000
126	D	527	ALA	0	-0.025	-0.001	12.991	0.019	0.019	0.000	0.000	0.000	0.000
127	D	528	LEU	0	0.011	0.009	8.647	0.065	0.065	0.000	0.000	0.000	0.000
128	D	529	GLY	0	0.062	0.032	12.313	0.045	0.045	0.000	0.000	0.000	0.000
129	D	530	ARG	1	0.911	0.940	15.778	-0.236	-0.236	0.000	0.000	0.000	0.000
130	D	531	ALA	0	0.010	-0.001	11.966	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	532	CYS	0	0.005	0.013	11.883	0.094	0.094	0.000	0.000	0.000	0.000
132	D	533	ASP	-1	-0.898	-0.943	14.374	0.317	0.317	0.000	0.000	0.000	0.000
133	D	534	MET	0	-0.118	-0.062	16.828	-0.024	-0.024	0.000	0.000	0.000	0.000
134	D	535	ALA	0	-0.010	0.003	13.742	-0.003	-0.003	0.000	0.000	0.000	0.000
135	D	536	GLY	0	-0.049	-0.003	15.715	0.013	0.013	0.000	0.000	0.000	0.000
136	D	537	CYS	0	-0.050	-0.030	13.513	0.051	0.051	0.000	0.000	0.000	0.000
137	D	538	GLN	0	-0.002	0.008	16.077	-0.034	-0.034	0.000	0.000	0.000	0.000
138	D	539	HIS	0	0.009	-0.020	13.006	0.041	0.041	0.000	0.000	0.000	0.000
139	D	540	TYR	0	0.071	0.041	14.631	-0.033	-0.033	0.000	0.000	0.000	0.000
140	D	541	VAL	0	-0.012	-0.019	14.261	0.023	0.023	0.000	0.000	0.000	0.000
141	D	542	LEU	0	0.008	0.018	14.298	-0.027	-0.027	0.000	0.000	0.000	0.000
142	D	543	GLY	0	0.088	0.021	15.980	-0.016	-0.016	0.000	0.000	0.000	0.000
143	D	544	SER	0	-0.015	0.010	15.656	0.005	0.005	0.000	0.000	0.000	0.000
144	D	545	THR	0	-0.029	0.048	12.921	-0.007	-0.007	0.000	0.000	0.000	0.000
145	D	546	VAL	0	0.040	0.006	15.475	-0.020	-0.020	0.000	0.000	0.000	0.000
146	D	547	PRO	0	0.002	-0.030	18.642	-0.008	-0.008	0.000	0.000	0.000	0.000
147	D	548	LEU	0	-0.034	0.003	20.854	-0.004	-0.004	0.000	0.000	0.000	0.000
148	D	549	GLY	0	0.031	0.007	21.560	0.003	0.003	0.000	0.000	0.000	0.000
149	D	550	GLY	0	0.075	0.040	20.375	-0.009	-0.009	0.000	0.000	0.000	0.000
150	D	551	LEU	0	0.034	0.019	18.427	0.003	0.003	0.000	0.000	0.000	0.000
151	D	552	ASN	0	-0.043	-0.031	21.090	-0.002	-0.002	0.000	0.000	0.000	0.000
152	D	553	PHE	0	0.056	0.041	22.039	0.005	0.005	0.000	0.000	0.000	0.000
153	D	554	VAL	0	0.064	0.026	24.112	-0.007	-0.007	0.000	0.000	0.000	0.000
154	D	555	ASN	0	-0.052	-0.043	26.561	0.014	0.014	0.000	0.000	0.000	0.000
155	D	556	ASP	-1	-0.745	-0.913	24.827	0.061	0.061	0.000	0.000	0.000	0.000
156	D	557	LEU	0	-0.043	-0.010	27.821	0.002	0.002	0.000	0.000	0.000	0.000
157	D	558	ALA	0	-0.052	-0.007	29.921	0.002	0.002	0.000	0.000	0.000	0.000
158	D	559	SER	0	-0.023	-0.015	30.782	0.000	0.000	0.000	0.000	0.000	0.000
159	D	560	PRO	0	0.017	0.017	26.333	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	561	VAL	0	0.058	0.033	23.296	-0.007	-0.007	0.000	0.000	0.000	0.000
161	D	562	SER	0	-0.025	-0.008	24.154	0.014	0.014	0.000	0.000	0.000	0.000
162	D	563	THR	0	-0.032	-0.038	18.860	-0.003	-0.003	0.000	0.000	0.000	0.000
163	D	564	ALA	0	-0.036	-0.033	19.153	0.000	0.000	0.000	0.000	0.000	0.000
164	D	565	GLU	-1	-0.909	-0.945	20.895	0.010	0.010	0.000	0.000	0.000	0.000
165	D	566	MET	0	-0.017	0.006	18.708	-0.007	-0.007	0.000	0.000	0.000	0.000
166	D	567	MET	0	-0.156	-0.065	16.187	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	568	ASP	-1	-0.843	-0.906	21.245	-0.029	-0.029	0.000	0.000	0.000	0.000
168	D	569	ASP	-1	-0.920	-0.967	23.961	-0.056	-0.056	0.000	0.000	0.000	0.000
169	D	570	PHE	0	-0.037	-0.044	23.697	0.002	0.002	0.000	0.000	0.000	0.000
170	D	571	SER	0	-0.090	-0.029	27.792	0.004	0.004	0.000	0.000	0.000	0.000
171	D	572	PRO	0	0.014	0.026	25.882	0.004	0.004	0.000	0.000	0.000	0.000
172	D	573	PHE	0	-0.017	-0.017	28.194	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	574	PHE	0	0.011	0.004	26.208	0.003	0.003	0.000	0.000	0.000	0.000
174	D	575	THR	0	0.010	0.003	25.095	0.005	0.005	0.000	0.000	0.000	0.000
175	D	576	VAL	0	-0.077	-0.047	23.370	0.001	0.001	0.000	0.000	0.000	0.000
176	D	577	GLU	-1	-0.919	-0.955	23.126	-0.031	-0.031	0.000	0.000	0.000	0.000
177	D	578	PHE	0	0.021	-0.002	16.423	0.010	0.010	0.000	0.000	0.000	0.000
178	D	579	PRO	0	0.000	0.004	18.956	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	580	PRO	0	-0.017	-0.019	21.045	-0.013	-0.013	0.000	0.000	0.000	0.000
180	D	581	ILE	0	-0.006	0.012	18.097	0.006	0.006	0.000	0.000	0.000	0.000

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