FMO DATABASE

FMODB ID: 3Q27L

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1969242.223637
FMO2-HF: Nuclear repulsion	1895366.675294
FMO2-HF: Total energy	-73875.548343
FMO2-MP2: Total energy	-74085.299888

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.
-7.083	-0.391	4.315	-2.677	-8.331	-0.022

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 : 0.007 / 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	A	230	PHE	0	0.051	0.016	3.171	-0.670	0.884	0.022	-0.627	-0.950	0.002
4	A	231	TRP	0	0.016	-0.009	2.722	-3.138	-0.773	0.791	-1.233	-1.923	-0.009
5	A	232	CYS	0	-0.034	-0.017	3.547	0.720	0.775	0.010	0.193	-0.258	0.000
6	A	233	SER	0	0.035	0.041	6.570	-0.105	-0.105	0.000	0.000	0.000	0.000
7	A	234	ILE	0	-0.033	-0.034	9.327	0.109	0.109	0.000	0.000	0.000	0.000
8	A	235	SER	0	0.013	0.021	12.848	0.025	0.025	0.000	0.000	0.000	0.000
9	A	236	TYR	0	-0.009	-0.036	16.076	0.015	0.015	0.000	0.000	0.000	0.000
10	A	237	TYR	0	0.014	-0.001	17.836	0.013	0.013	0.000	0.000	0.000	0.000
11	A	238	GLU	-1	-0.708	-0.816	22.651	-0.185	-0.185	0.000	0.000	0.000	0.000
12	A	239	LEU	0	0.008	0.008	26.344	0.011	0.011	0.000	0.000	0.000	0.000
13	A	240	ASN	0	0.001	0.005	26.225	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	241	GLN	0	0.013	0.013	26.433	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	242	ARG	1	0.850	0.927	16.850	0.319	0.319	0.000	0.000	0.000	0.000
16	A	243	VAL	0	-0.043	-0.032	22.198	0.013	0.013	0.000	0.000	0.000	0.000
17	A	244	GLY	0	0.043	0.021	21.278	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	245	GLU	-1	-0.907	-0.948	17.516	-0.316	-0.316	0.000	0.000	0.000	0.000
19	A	246	THR	0	-0.071	-0.036	12.143	0.022	0.022	0.000	0.000	0.000	0.000
20	A	247	PHE	0	-0.013	0.009	11.856	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	248	HIS	0	0.045	0.016	8.602	-0.177	-0.177	0.000	0.000	0.000	0.000
22	A	249	ALA	0	0.020	0.007	7.945	0.069	0.069	0.000	0.000	0.000	0.000
23	A	250	SER	0	0.008	-0.006	6.667	-0.516	-0.516	0.000	0.000	0.000	0.000
24	A	251	GLN	0	0.030	0.028	7.973	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	252	PRO	0	0.005	0.013	7.899	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	253	SER	0	0.000	0.003	8.881	0.141	0.141	0.000	0.000	0.000	0.000
27	A	254	MET	0	-0.005	0.017	11.280	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	255	THR	0	0.007	0.007	13.933	0.028	0.028	0.000	0.000	0.000	0.000
29	A	256	VAL	0	-0.014	0.008	15.777	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	257	ASP	-1	-0.803	-0.897	18.273	-0.285	-0.285	0.000	0.000	0.000	0.000
31	A	258	GLY	0	0.031	0.001	22.018	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	259	PHE	0	-0.018	-0.006	24.305	0.023	0.023	0.000	0.000	0.000	0.000
33	A	260	THR	0	-0.035	-0.027	25.354	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	261	ASP	-1	-0.796	-0.876	24.350	-0.219	-0.219	0.000	0.000	0.000	0.000
35	A	262	PRO	0	-0.007	-0.002	23.048	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	263	SER	0	0.050	0.019	17.826	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	264	ASN	0	0.010	-0.001	17.626	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	265	SER	0	0.039	0.005	12.948	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	266	GLU	-1	-0.953	-0.977	12.928	-0.595	-0.595	0.000	0.000	0.000	0.000
40	A	267	ARG	1	0.746	0.876	15.186	0.347	0.347	0.000	0.000	0.000	0.000
41	A	268	PHE	0	0.037	0.017	15.554	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	269	CYS	0	-0.056	-0.041	17.571	0.017	0.017	0.000	0.000	0.000	0.000
43	A	270	LEU	0	0.004	-0.014	19.557	0.009	0.009	0.000	0.000	0.000	0.000
44	A	271	GLY	0	0.016	0.013	22.973	0.021	0.021	0.000	0.000	0.000	0.000
45	A	272	LEU	0	-0.014	-0.012	24.676	0.016	0.016	0.000	0.000	0.000	0.000
46	A	273	LEU	0	-0.034	0.008	21.051	0.013	0.013	0.000	0.000	0.000	0.000
47	A	274	SER	0	0.020	0.020	25.647	0.009	0.009	0.000	0.000	0.000	0.000
48	A	275	ASN	0	-0.005	-0.035	27.698	0.000	0.000	0.000	0.000	0.000	0.000
49	A	276	VAL	0	0.040	0.021	29.884	0.005	0.005	0.000	0.000	0.000	0.000
50	A	277	ASN	0	-0.029	-0.006	32.089	0.004	0.004	0.000	0.000	0.000	0.000
51	A	278	ARG	1	0.806	0.901	27.809	0.171	0.171	0.000	0.000	0.000	0.000
52	A	279	ASN	0	0.040	0.025	32.911	0.005	0.005	0.000	0.000	0.000	0.000
53	A	280	ALA	0	0.104	0.026	34.594	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	281	ALA	0	0.005	0.009	34.713	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	282	VAL	0	-0.003	-0.001	28.992	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	283	GLU	-1	-0.848	-0.916	30.851	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	284	LEU	0	-0.044	-0.012	32.862	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	285	THR	0	-0.025	-0.029	28.541	0.000	0.000	0.000	0.000	0.000	0.000
59	A	286	ARG	1	0.870	0.920	25.751	0.195	0.195	0.000	0.000	0.000	0.000
60	A	287	ARG	1	0.823	0.909	28.975	0.122	0.122	0.000	0.000	0.000	0.000
61	A	288	HIS	0	-0.034	-0.017	30.658	0.007	0.007	0.000	0.000	0.000	0.000
62	A	289	ILE	0	-0.028	0.013	23.963	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	290	GLY	0	0.056	0.033	26.127	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	291	ARG	1	0.948	0.947	24.054	0.190	0.190	0.000	0.000	0.000	0.000
65	A	292	GLY	0	0.006	0.016	22.101	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	293	VAL	0	-0.020	-0.010	17.341	0.021	0.021	0.000	0.000	0.000	0.000
67	A	294	ARG	1	0.932	0.975	15.774	0.399	0.399	0.000	0.000	0.000	0.000
68	A	295	LEU	0	-0.043	-0.027	12.120	0.031	0.031	0.000	0.000	0.000	0.000
69	A	296	TYR	0	-0.036	-0.061	11.827	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	297	TYR	0	0.007	0.013	2.793	-0.586	0.328	0.078	-0.278	-0.714	-0.001
71	A	298	ILE	0	0.018	-0.012	8.778	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	299	GLY	0	0.036	0.025	8.450	0.069	0.069	0.000	0.000	0.000	0.000
73	A	300	GLY	0	-0.023	-0.010	6.225	0.128	0.128	0.000	0.000	0.000	0.000
74	A	301	GLU	-1	-0.822	-0.898	7.172	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	302	VAL	0	0.003	0.003	8.351	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	303	PHE	0	-0.009	-0.011	10.904	0.095	0.095	0.000	0.000	0.000	0.000
77	A	304	ALA	0	0.011	0.008	14.079	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	305	GLU	-1	-0.832	-0.903	16.641	-0.225	-0.225	0.000	0.000	0.000	0.000
79	A	306	CYS	0	-0.044	0.000	19.710	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	307	LEU	0	-0.039	-0.014	20.657	0.021	0.021	0.000	0.000	0.000	0.000
81	A	308	SER	0	-0.036	-0.014	23.895	0.019	0.019	0.000	0.000	0.000	0.000
82	A	309	ASP	-1	-0.869	-0.937	26.253	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	310	SER	0	-0.006	-0.006	28.509	0.015	0.015	0.000	0.000	0.000	0.000
84	A	311	ALA	0	-0.043	-0.035	26.874	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	312	ILE	0	0.018	0.009	20.213	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	313	PHE	0	-0.057	-0.025	23.369	0.017	0.017	0.000	0.000	0.000	0.000
87	A	314	VAL	0	0.046	0.016	17.337	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	315	GLN	0	-0.003	-0.002	19.326	0.016	0.016	0.000	0.000	0.000	0.000
89	A	316	SER	0	0.026	-0.010	15.010	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	317	PRO	0	0.041	0.021	15.985	0.019	0.019	0.000	0.000	0.000	0.000
91	A	318	ASN	0	0.016	0.015	14.075	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	319	CYS	0	0.017	0.011	16.052	0.015	0.015	0.000	0.000	0.000	0.000
93	A	320	ASN	0	-0.042	-0.029	18.001	0.010	0.010	0.000	0.000	0.000	0.000
94	A	321	GLN	0	-0.010	0.038	18.594	0.009	0.009	0.000	0.000	0.000	0.000
95	A	322	ARG	1	0.972	0.999	20.320	0.037	0.037	0.000	0.000	0.000	0.000
96	A	323	TYR	0	-0.042	-0.055	21.447	0.003	0.003	0.000	0.000	0.000	0.000
97	A	324	GLY	0	0.017	0.037	25.637	0.002	0.002	0.000	0.000	0.000	0.000
98	A	325	TRP	0	-0.054	-0.042	23.656	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	326	HIS	0	-0.005	-0.014	23.205	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	327	PRO	0	-0.032	0.000	22.698	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	328	ALA	0	0.016	-0.004	22.756	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	329	THR	0	0.010	0.015	23.743	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	330	VAL	0	-0.001	-0.003	22.895	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	331	CYS	0	-0.004	0.011	21.666	0.013	0.013	0.000	0.000	0.000	0.000
105	A	332	LYS	1	0.958	0.979	23.381	0.103	0.103	0.000	0.000	0.000	0.000
106	A	333	ILE	0	0.001	0.005	19.713	0.008	0.008	0.000	0.000	0.000	0.000
107	A	334	PRO	0	-0.015	-0.025	24.306	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	335	PRO	0	0.045	0.001	26.137	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	336	GLY	0	-0.005	0.008	25.834	0.012	0.012	0.000	0.000	0.000	0.000
110	A	337	CYS	0	-0.056	0.001	24.784	0.007	0.007	0.000	0.000	0.000	0.000
111	A	338	ASN	0	-0.010	-0.021	19.640	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	339	LEU	0	0.022	0.011	18.894	0.024	0.024	0.000	0.000	0.000	0.000
113	A	340	LYS	1	0.818	0.906	14.294	0.078	0.078	0.000	0.000	0.000	0.000
114	A	341	ILE	0	-0.013	-0.016	12.891	0.026	0.026	0.000	0.000	0.000	0.000
115	A	342	PHE	0	0.027	0.018	8.758	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	343	ASN	0	0.026	0.005	12.087	0.007	0.007	0.000	0.000	0.000	0.000
117	A	344	ASN	0	0.083	0.016	8.420	0.011	0.011	0.000	0.000	0.000	0.000
118	A	345	GLN	0	-0.015	0.002	11.276	0.051	0.051	0.000	0.000	0.000	0.000
119	A	346	GLU	-1	-0.881	-0.961	14.595	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	347	PHE	0	0.030	0.009	9.785	0.008	0.008	0.000	0.000	0.000	0.000
121	A	348	ALA	0	0.018	0.010	12.459	0.028	0.028	0.000	0.000	0.000	0.000
122	A	349	ALA	0	-0.018	-0.002	13.727	0.019	0.019	0.000	0.000	0.000	0.000
123	A	350	LEU	0	0.004	-0.004	16.371	0.001	0.001	0.000	0.000	0.000	0.000
124	A	351	LEU	0	0.011	0.025	11.830	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	352	ALA	0	-0.020	-0.014	15.853	0.009	0.009	0.000	0.000	0.000	0.000
126	A	353	GLN	0	-0.029	-0.009	17.802	0.000	0.000	0.000	0.000	0.000	0.000
127	A	354	SER	0	0.031	-0.012	18.179	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	355	VAL	0	-0.006	-0.005	17.391	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	356	ASN	0	-0.062	-0.030	20.024	0.004	0.004	0.000	0.000	0.000	0.000
130	A	357	GLN	0	-0.050	-0.025	22.880	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	358	GLY	0	0.027	0.030	22.861	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	359	PHE	0	0.026	-0.004	18.113	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	360	GLU	-1	-0.857	-0.940	19.604	0.028	0.028	0.000	0.000	0.000	0.000
134	A	361	ALA	0	-0.023	-0.009	20.613	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	362	VAL	0	0.026	0.008	15.438	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	363	TYR	0	0.038	0.024	15.365	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	364	GLN	0	0.012	0.030	16.421	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	365	LEU	0	0.023	0.009	13.826	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	366	THR	0	-0.014	-0.026	12.433	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	367	ARG	1	0.906	0.955	13.215	0.006	0.006	0.000	0.000	0.000	0.000
141	A	368	MET	0	-0.094	-0.033	13.459	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	369	CYS	0	-0.067	-0.010	9.181	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	370	THR	0	0.003	0.014	10.457	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	371	ILE	0	-0.031	-0.010	12.065	0.051	0.051	0.000	0.000	0.000	0.000
145	A	372	ARG	1	0.833	0.913	14.796	0.183	0.183	0.000	0.000	0.000	0.000
146	A	373	MET	0	-0.011	-0.011	16.384	0.004	0.004	0.000	0.000	0.000	0.000
147	A	374	SER	0	-0.007	-0.017	19.610	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	375	PHE	0	0.051	0.013	20.004	0.005	0.005	0.000	0.000	0.000	0.000
149	A	376	VAL	0	0.021	0.028	25.074	0.013	0.013	0.000	0.000	0.000	0.000
150	A	377	LYS	1	0.898	0.950	28.269	0.135	0.135	0.000	0.000	0.000	0.000
151	A	378	GLY	0	0.053	0.047	26.822	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	379	TRP	0	-0.049	-0.025	21.226	0.006	0.006	0.000	0.000	0.000	0.000
153	A	387	THR	0	0.057	0.024	27.334	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	388	VAL	0	0.017	0.002	22.062	0.002	0.002	0.000	0.000	0.000	0.000
155	A	389	THR	0	0.001	-0.005	25.362	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	390	SER	0	-0.061	-0.017	26.879	0.004	0.004	0.000	0.000	0.000	0.000
157	A	391	THR	0	-0.013	0.007	25.250	0.006	0.006	0.000	0.000	0.000	0.000
158	A	392	PRO	0	-0.001	-0.030	27.551	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	393	CYS	0	-0.009	0.011	24.914	0.001	0.001	0.000	0.000	0.000	0.000
160	A	394	TRP	0	-0.014	-0.024	19.687	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	395	ILE	0	0.001	0.003	16.167	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	396	GLU	-1	-0.800	-0.883	14.976	-0.259	-0.259	0.000	0.000	0.000	0.000
163	A	397	LEU	0	-0.014	-0.008	11.084	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	398	HIS	0	-0.028	-0.025	9.487	0.051	0.051	0.000	0.000	0.000	0.000
165	A	399	LEU	0	0.009	-0.003	6.347	-0.226	-0.226	0.000	0.000	0.000	0.000
166	A	400	ASN	0	0.037	-0.006	3.082	0.258	0.730	0.098	-0.134	-0.436	0.000
167	A	401	GLY	0	-0.006	0.015	2.418	-1.835	-0.362	1.676	-1.589	-1.560	0.001
168	A	402	PRO	0	0.005	-0.015	2.759	2.512	0.516	0.227	2.161	-0.393	0.000
169	A	403	LEU	0	0.061	0.030	6.381	0.175	0.175	0.000	0.000	0.000	0.000
170	A	404	GLN	0	0.014	0.009	2.506	-3.091	-1.236	1.413	-1.170	-2.097	-0.015
171	A	405	TRP	0	-0.056	-0.015	5.953	0.258	0.258	0.000	0.000	0.000	0.000
172	A	406	LEU	0	0.035	-0.004	7.722	0.003	0.003	0.000	0.000	0.000	0.000
173	A	407	ASP	-1	-0.929	-0.947	9.004	0.419	0.419	0.000	0.000	0.000	0.000
174	A	408	LYS	1	0.933	0.967	9.329	-0.880	-0.880	0.000	0.000	0.000	0.000
175	A	409	VAL	0	-0.040	-0.028	11.259	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	410	LEU	0	0.009	-0.008	13.742	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	411	THR	0	-0.004	-0.002	13.552	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	412	GLN	0	-0.046	-0.027	14.329	0.058	0.058	0.000	0.000	0.000	0.000
179	A	413	MET	0	-0.090	-0.014	17.412	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	414	GLY	0	0.020	0.026	19.786	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	415	SER	0	-0.015	-0.019	21.493	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	416	PRO	0	0.032	0.016	25.217	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	417	SER	0	-0.073	-0.024	27.247	-0.017	-0.017	0.000	0.000	0.000	0.000

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