FMO DATABASE

FMODB ID: LJ579

Calculation Name: 1MJS-A-Xray372

Preferred Name: Mothers against decapentaplegic homolog 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MJS

Chain ID: A

ChEMBL ID: CHEMBL1293258

UniProt ID: P84022

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:

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	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1970317.480823
FMO2-HF: Nuclear repulsion	1896441.688711
FMO2-HF: Total energy	-73875.792112
FMO2-MP2: Total energy	-74085.52555

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:228:PRO)

Summations of interaction energy for fragment #1(A:228:PRO)

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.
-8.044	-1.187	7.021	-3.77	-10.109	-0.032

Interaction energy analysis for fragmet #1(A:228:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.011

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	230	PHE	0	0.037	0.010	3.257	-0.505	1.285	0.005	-0.797	-0.997	0.001
4	A	231	TRP	0	0.008	-0.001	2.179	-2.846	-0.966	2.372	-1.925	-2.328	-0.009
5	A	232	CYS	0	-0.065	-0.030	3.139	1.221	0.765	-0.006	0.807	-0.345	0.000
6	A	233	SER	0	0.037	0.041	5.925	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	234	ILE	0	-0.025	-0.026	8.827	0.087	0.087	0.000	0.000	0.000	0.000
8	A	235	SER	0	0.004	0.010	12.285	0.029	0.029	0.000	0.000	0.000	0.000
9	A	236	TYR	0	-0.007	-0.037	15.771	0.004	0.004	0.000	0.000	0.000	0.000
10	A	237	TYR	0	0.010	0.007	17.565	0.016	0.016	0.000	0.000	0.000	0.000
11	A	238	GLU	-1	-0.723	-0.816	22.577	-0.157	-0.157	0.000	0.000	0.000	0.000
12	A	239	LEU	0	0.006	0.003	26.279	0.011	0.011	0.000	0.000	0.000	0.000
13	A	240	ASN	0	0.015	0.012	26.442	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	241	GLN	0	0.016	0.034	26.367	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	242	ARG	1	0.846	0.906	16.747	0.247	0.247	0.000	0.000	0.000	0.000
16	A	243	VAL	0	-0.062	-0.039	22.150	0.010	0.010	0.000	0.000	0.000	0.000
17	A	244	GLY	0	0.049	0.020	21.166	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	245	GLU	-1	-0.890	-0.939	17.469	-0.249	-0.249	0.000	0.000	0.000	0.000
19	A	246	THR	0	-0.072	-0.035	12.092	0.023	0.023	0.000	0.000	0.000	0.000
20	A	247	PHE	0	-0.006	0.011	11.265	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	248	HIS	0	0.047	0.008	8.209	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	249	ALA	0	0.024	0.010	7.212	0.047	0.047	0.000	0.000	0.000	0.000
23	A	250	SER	0	-0.004	0.000	6.201	-0.499	-0.499	0.000	0.000	0.000	0.000
24	A	251	GLN	0	0.017	0.025	7.705	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	252	PRO	0	0.001	0.009	7.861	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	253	SER	0	-0.036	-0.031	8.795	0.161	0.161	0.000	0.000	0.000	0.000
27	A	254	MET	0	0.009	0.021	11.634	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	255	THR	0	-0.032	-0.034	14.173	0.021	0.021	0.000	0.000	0.000	0.000
29	A	256	VAL	0	-0.013	-0.001	15.399	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	257	ASP	-1	-0.773	-0.870	17.954	-0.272	-0.272	0.000	0.000	0.000	0.000
31	A	258	GLY	0	0.061	0.013	21.681	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	259	PHE	0	-0.015	0.002	23.954	0.020	0.020	0.000	0.000	0.000	0.000
33	A	260	THR	0	-0.034	-0.017	25.138	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	261	ASP	-1	-0.775	-0.880	24.084	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	262	PRO	0	-0.024	-0.009	22.934	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	263	SER	0	0.050	0.020	17.690	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	264	ASN	0	0.001	0.000	17.163	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	265	SER	0	0.047	0.010	12.669	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	266	GLU	-1	-0.839	-0.913	12.669	-0.565	-0.565	0.000	0.000	0.000	0.000
40	A	267	ARG	1	0.721	0.866	15.160	0.309	0.309	0.000	0.000	0.000	0.000
41	A	268	PHE	0	0.031	0.009	15.230	0.003	0.003	0.000	0.000	0.000	0.000
42	A	269	CYS	0	-0.033	-0.027	17.256	0.015	0.015	0.000	0.000	0.000	0.000
43	A	270	LEU	0	0.022	0.002	18.991	0.016	0.016	0.000	0.000	0.000	0.000
44	A	271	GLY	0	0.016	0.019	22.337	0.020	0.020	0.000	0.000	0.000	0.000
45	A	272	LEU	0	-0.024	-0.023	24.392	0.016	0.016	0.000	0.000	0.000	0.000
46	A	273	LEU	0	-0.035	0.013	20.570	0.011	0.011	0.000	0.000	0.000	0.000
47	A	274	SER	0	0.017	0.018	25.211	0.006	0.006	0.000	0.000	0.000	0.000
48	A	275	ASN	0	0.008	-0.029	27.231	0.001	0.001	0.000	0.000	0.000	0.000
49	A	276	VAL	0	0.014	0.011	29.524	0.003	0.003	0.000	0.000	0.000	0.000
50	A	277	ASN	0	-0.016	-0.003	31.758	0.003	0.003	0.000	0.000	0.000	0.000
51	A	278	ARG	1	0.798	0.896	27.499	0.144	0.144	0.000	0.000	0.000	0.000
52	A	279	ASN	0	0.045	0.019	32.474	0.005	0.005	0.000	0.000	0.000	0.000
53	A	280	ALA	0	0.081	0.022	34.180	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	281	ALA	0	0.021	0.023	34.373	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	282	VAL	0	-0.015	0.009	28.747	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	283	GLU	-1	-0.805	-0.888	30.662	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	284	LEU	0	-0.005	0.000	32.362	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	285	THR	0	-0.014	-0.020	28.061	0.000	0.000	0.000	0.000	0.000	0.000
59	A	286	ARG	1	0.878	0.914	25.349	0.165	0.165	0.000	0.000	0.000	0.000
60	A	287	ARG	1	0.784	0.871	28.509	0.105	0.105	0.000	0.000	0.000	0.000
61	A	288	HIS	0	-0.020	-0.001	30.353	0.007	0.007	0.000	0.000	0.000	0.000
62	A	289	ILE	0	-0.034	-0.002	23.625	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	290	GLY	0	0.057	0.028	26.011	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	291	ARG	1	0.929	0.936	24.740	0.184	0.184	0.000	0.000	0.000	0.000
65	A	292	GLY	0	-0.010	0.006	22.196	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	293	VAL	0	-0.049	-0.025	17.583	0.017	0.017	0.000	0.000	0.000	0.000
67	A	294	ARG	1	0.824	0.915	15.646	0.409	0.409	0.000	0.000	0.000	0.000
68	A	295	LEU	0	-0.009	-0.006	12.285	0.027	0.027	0.000	0.000	0.000	0.000
69	A	296	TYR	0	-0.031	-0.049	11.757	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	297	TYR	0	0.000	0.009	2.791	-1.078	0.168	0.324	-0.489	-1.082	-0.003
71	A	298	ILE	0	0.036	0.006	8.698	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	299	GLY	0	0.023	0.016	9.193	0.057	0.057	0.000	0.000	0.000	0.000
73	A	300	GLY	0	0.001	0.006	5.691	0.118	0.118	0.000	0.000	0.000	0.000
74	A	301	GLU	-1	-0.840	-0.908	6.732	-0.192	-0.192	0.000	0.000	0.000	0.000
75	A	302	VAL	0	-0.016	-0.010	8.079	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	303	PHE	0	-0.022	-0.019	10.589	0.093	0.093	0.000	0.000	0.000	0.000
77	A	304	ALA	0	0.006	0.004	13.965	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	305	GLU	-1	-0.823	-0.899	16.637	-0.239	-0.239	0.000	0.000	0.000	0.000
79	A	306	CYS	0	-0.028	0.009	19.914	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	307	LEU	0	-0.012	0.003	20.860	0.021	0.021	0.000	0.000	0.000	0.000
81	A	308	SER	0	-0.017	0.009	24.077	0.018	0.018	0.000	0.000	0.000	0.000
82	A	309	ASP	-1	-0.855	-0.921	26.678	-0.139	-0.139	0.000	0.000	0.000	0.000
83	A	310	SER	0	-0.033	-0.032	28.979	0.012	0.012	0.000	0.000	0.000	0.000
84	A	311	ALA	0	-0.059	-0.039	27.182	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	312	ILE	0	0.041	0.023	20.471	0.001	0.001	0.000	0.000	0.000	0.000
86	A	313	PHE	0	-0.037	-0.016	23.286	0.017	0.017	0.000	0.000	0.000	0.000
87	A	314	VAL	0	0.031	0.014	17.516	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	315	GLN	0	-0.009	-0.008	19.401	0.015	0.015	0.000	0.000	0.000	0.000
89	A	316	SER	0	0.057	0.013	14.896	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	317	PRO	0	0.029	0.011	16.063	0.014	0.014	0.000	0.000	0.000	0.000
91	A	318	ASN	0	0.008	0.000	13.805	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	319	CYS	0	-0.004	0.002	16.329	0.007	0.007	0.000	0.000	0.000	0.000
93	A	320	ASN	0	-0.041	-0.023	18.020	0.006	0.006	0.000	0.000	0.000	0.000
94	A	321	GLN	0	0.007	0.032	18.824	0.009	0.009	0.000	0.000	0.000	0.000
95	A	322	ARG	1	0.969	0.999	20.040	0.066	0.066	0.000	0.000	0.000	0.000
96	A	323	TYR	0	-0.020	-0.035	21.322	0.001	0.001	0.000	0.000	0.000	0.000
97	A	324	GLY	0	0.005	0.021	25.257	0.004	0.004	0.000	0.000	0.000	0.000
98	A	325	TRP	0	-0.044	-0.028	23.312	0.001	0.001	0.000	0.000	0.000	0.000
99	A	326	HIS	0	-0.010	-0.015	23.094	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	327	PRO	0	-0.029	-0.003	22.681	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	328	ALA	0	0.014	-0.006	23.207	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	329	THR	0	0.009	0.021	23.678	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	330	VAL	0	-0.006	-0.002	23.056	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	331	CYS	0	0.012	0.018	21.430	0.010	0.010	0.000	0.000	0.000	0.000
105	A	332	LYS	1	0.941	0.972	23.011	0.102	0.102	0.000	0.000	0.000	0.000
106	A	333	ILE	0	-0.008	-0.001	19.760	0.004	0.004	0.000	0.000	0.000	0.000
107	A	334	PRO	0	-0.008	-0.017	24.379	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	335	PRO	0	0.061	0.003	26.221	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	336	GLY	0	-0.013	0.007	25.981	0.010	0.010	0.000	0.000	0.000	0.000
110	A	337	CYS	0	-0.053	-0.001	24.893	0.003	0.003	0.000	0.000	0.000	0.000
111	A	338	ASN	0	-0.025	-0.028	19.560	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	339	LEU	0	0.027	0.012	18.510	0.022	0.022	0.000	0.000	0.000	0.000
113	A	340	LYS	1	0.831	0.902	14.346	0.141	0.141	0.000	0.000	0.000	0.000
114	A	341	ILE	0	-0.003	0.002	12.917	0.025	0.025	0.000	0.000	0.000	0.000
115	A	342	PHE	0	0.023	0.018	8.270	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	343	ASN	0	0.010	0.004	12.074	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	344	ASN	0	0.080	0.011	8.611	0.048	0.048	0.000	0.000	0.000	0.000
118	A	345	GLN	0	-0.003	0.008	11.038	0.047	0.047	0.000	0.000	0.000	0.000
119	A	346	GLU	-1	-0.886	-0.960	14.344	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	347	PHE	0	0.027	0.009	9.855	0.011	0.011	0.000	0.000	0.000	0.000
121	A	348	ALA	0	0.031	0.015	12.393	0.035	0.035	0.000	0.000	0.000	0.000
122	A	349	ALA	0	-0.016	0.001	13.632	0.027	0.027	0.000	0.000	0.000	0.000
123	A	350	LEU	0	0.005	-0.003	16.413	0.009	0.009	0.000	0.000	0.000	0.000
124	A	351	LEU	0	0.014	0.024	11.496	0.004	0.004	0.000	0.000	0.000	0.000
125	A	352	ALA	0	-0.016	-0.016	15.629	0.017	0.017	0.000	0.000	0.000	0.000
126	A	353	GLN	0	-0.020	0.000	17.550	0.009	0.009	0.000	0.000	0.000	0.000
127	A	354	SER	0	0.011	-0.017	17.781	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	355	VAL	0	0.002	-0.007	17.215	0.002	0.002	0.000	0.000	0.000	0.000
129	A	356	ASN	0	-0.057	-0.034	19.777	0.008	0.008	0.000	0.000	0.000	0.000
130	A	357	GLN	0	-0.051	-0.020	22.484	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	358	GLY	0	0.033	0.026	22.352	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	359	PHE	0	0.030	0.001	18.236	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	360	GLU	-1	-0.809	-0.911	19.249	0.054	0.054	0.000	0.000	0.000	0.000
134	A	361	ALA	0	-0.033	-0.008	20.456	-0.017	-0.017	0.000	0.000	0.000	0.000
135	A	362	VAL	0	0.030	0.000	14.823	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	363	TYR	0	0.011	0.014	15.417	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	364	GLN	0	0.009	0.018	16.120	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	365	LEU	0	0.005	0.007	13.510	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	366	THR	0	0.003	-0.016	12.275	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	367	ARG	1	0.861	0.926	13.353	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	368	MET	0	-0.042	-0.017	13.677	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	369	CYS	0	-0.077	-0.009	9.342	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	370	THR	0	-0.019	0.002	10.501	-0.096	-0.096	0.000	0.000	0.000	0.000
144	A	371	ILE	0	-0.027	-0.012	12.109	0.038	0.038	0.000	0.000	0.000	0.000
145	A	372	ARG	1	0.832	0.904	14.867	0.160	0.160	0.000	0.000	0.000	0.000
146	A	373	MET	0	-0.019	-0.009	16.378	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	374	SER	0	-0.022	-0.021	19.515	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	375	PHE	0	0.080	0.034	19.861	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	376	VAL	0	0.008	0.020	25.015	0.011	0.011	0.000	0.000	0.000	0.000
150	A	377	LYS	1	0.853	0.920	27.830	0.123	0.123	0.000	0.000	0.000	0.000
151	A	378	GLY	0	0.053	0.054	26.709	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	379	TRP	0	-0.047	-0.025	21.377	0.007	0.007	0.000	0.000	0.000	0.000
153	A	387	THR	0	0.067	0.031	27.412	0.001	0.001	0.000	0.000	0.000	0.000
154	A	388	VAL	0	-0.007	-0.006	21.742	0.001	0.001	0.000	0.000	0.000	0.000
155	A	389	THR	0	-0.003	-0.006	25.088	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	390	SER	0	-0.057	-0.026	26.714	0.004	0.004	0.000	0.000	0.000	0.000
157	A	391	THR	0	-0.018	-0.010	25.301	0.004	0.004	0.000	0.000	0.000	0.000
158	A	392	PRO	0	-0.023	-0.037	27.259	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	393	CYS	0	-0.020	0.000	24.823	0.002	0.002	0.000	0.000	0.000	0.000
160	A	394	TRP	0	-0.039	-0.036	19.492	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	395	ILE	0	0.019	0.004	15.813	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	396	GLU	-1	-0.794	-0.883	14.593	-0.205	-0.205	0.000	0.000	0.000	0.000
163	A	397	LEU	0	0.000	0.000	10.912	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	398	HIS	0	0.013	0.000	9.259	0.030	0.030	0.000	0.000	0.000	0.000
165	A	399	LEU	0	0.016	0.003	6.571	-0.211	-0.211	0.000	0.000	0.000	0.000
166	A	400	ASN	0	0.029	0.003	2.965	0.155	0.628	0.177	-0.175	-0.474	0.000
167	A	401	GLY	0	0.010	0.012	2.353	-1.553	-0.388	2.186	-1.634	-1.717	0.002
168	A	402	PRO	0	0.000	-0.010	2.814	2.782	0.679	0.213	2.297	-0.408	-0.001
169	A	403	LEU	0	0.047	0.021	6.334	0.196	0.196	0.000	0.000	0.000	0.000
170	A	404	GLN	0	0.031	0.007	2.535	-5.048	-2.186	1.750	-1.854	-2.758	-0.022
171	A	405	TRP	0	-0.059	-0.016	6.164	0.235	0.235	0.000	0.000	0.000	0.000
172	A	406	LEU	0	0.019	-0.008	7.557	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	407	ASP	-1	-0.922	-0.942	9.174	0.646	0.646	0.000	0.000	0.000	0.000
174	A	408	LYS	1	0.943	0.970	9.143	-0.894	-0.894	0.000	0.000	0.000	0.000
175	A	409	VAL	0	-0.035	-0.021	11.040	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	410	LEU	0	0.001	-0.014	13.495	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	411	THR	0	-0.002	-0.005	13.694	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	412	GLN	0	-0.042	-0.024	14.057	0.051	0.051	0.000	0.000	0.000	0.000
179	A	413	MET	0	-0.073	-0.004	17.028	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	414	GLY	0	0.017	0.011	19.312	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	415	SER	0	-0.013	-0.009	21.187	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	416	PRO	0	0.030	0.020	24.529	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	417	SER	0	-0.088	-0.033	26.709	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:228:PRO)