FMO DATABASE

FMODB ID: G8Z91

Calculation Name: 1MJS-A-Xray547

Preferred Name: Mothers against decapentaplegic homolog 3

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MJS

Chain ID: A

ChEMBL ID: CHEMBL1293258

UniProt ID: P84022

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2125247.168592
FMO2-HF: Nuclear repulsion	2048468.916352
FMO2-HF: Total energy	-76778.25224
FMO2-MP2: Total energy	-76996.933136

3D Structure Molmil

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.
-83.435	-73.48	9.561	-7.137	-12.381	-0.081

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 : 1 / q_Mulliken : 0.842 / q_NPA : 0.908

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	0.069	0.032	3.273	5.555	7.279	0.007	-0.768	-0.964	-0.001
4	A	231	TRP	0	-0.009	-0.014	2.329	-12.729	-10.264	2.765	-2.275	-2.955	-0.021
5	A	232	CYS	0	-0.030	-0.015	3.259	2.566	2.383	0.006	0.568	-0.391	-0.001
70	A	297	TYR	0	0.002	0.012	3.085	-5.329	-3.820	0.157	-0.590	-1.076	-0.004
173	A	400	ASN	0	0.024	-0.007	2.873	3.174	3.736	0.372	-0.343	-0.591	-0.001
174	A	401	GLY	0	-0.041	-0.019	2.440	-8.973	-7.020	1.659	-1.482	-2.130	-0.009
175	A	402	PRO	0	0.012	0.005	2.852	4.408	3.092	0.289	1.401	-0.375	-0.002
177	A	404	GLN	0	0.015	-0.002	2.277	-16.748	-13.507	4.306	-3.648	-3.899	-0.042
6	A	233	SER	0	0.031	0.037	6.056	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	234	ILE	0	-0.022	-0.023	8.816	0.841	0.841	0.000	0.000	0.000	0.000
8	A	235	SER	0	-0.008	0.005	12.362	0.760	0.760	0.000	0.000	0.000	0.000
9	A	236	TYR	0	-0.009	-0.039	15.767	0.128	0.128	0.000	0.000	0.000	0.000
10	A	237	TYR	0	0.023	0.009	17.667	0.277	0.277	0.000	0.000	0.000	0.000
11	A	238	GLU	-1	-0.727	-0.830	22.476	-10.928	-10.928	0.000	0.000	0.000	0.000
12	A	239	LEU	0	0.022	0.012	26.188	0.321	0.321	0.000	0.000	0.000	0.000
13	A	240	ASN	0	-0.005	0.003	26.154	-0.319	-0.319	0.000	0.000	0.000	0.000
14	A	241	GLN	0	0.010	0.026	25.977	-0.432	-0.432	0.000	0.000	0.000	0.000
15	A	242	ARG	1	0.856	0.924	16.551	15.605	15.605	0.000	0.000	0.000	0.000
16	A	243	VAL	0	-0.068	-0.040	22.174	0.402	0.402	0.000	0.000	0.000	0.000
17	A	244	GLY	0	0.040	0.016	21.111	-0.449	-0.449	0.000	0.000	0.000	0.000
18	A	245	GLU	-1	-0.900	-0.948	17.461	-15.332	-15.332	0.000	0.000	0.000	0.000
19	A	246	THR	0	-0.060	-0.029	12.058	0.548	0.548	0.000	0.000	0.000	0.000
20	A	247	PHE	0	0.008	0.024	11.279	-0.532	-0.532	0.000	0.000	0.000	0.000
21	A	248	HIS	0	0.033	0.001	8.088	-3.050	-3.050	0.000	0.000	0.000	0.000
22	A	249	ALA	0	0.033	0.018	7.308	1.133	1.133	0.000	0.000	0.000	0.000
23	A	250	SER	0	-0.003	-0.004	6.108	-5.024	-5.024	0.000	0.000	0.000	0.000
24	A	251	GLN	0	-0.036	-0.010	7.549	-3.768	-3.768	0.000	0.000	0.000	0.000
25	A	252	PRO	0	0.007	0.009	7.764	-0.803	-0.803	0.000	0.000	0.000	0.000
26	A	253	SER	0	-0.025	-0.022	8.726	1.603	1.603	0.000	0.000	0.000	0.000
27	A	254	MET	0	-0.032	0.006	11.541	-0.618	-0.618	0.000	0.000	0.000	0.000
28	A	255	THR	0	-0.020	-0.021	13.938	0.114	0.114	0.000	0.000	0.000	0.000
29	A	256	VAL	0	-0.008	0.005	15.472	-0.639	-0.639	0.000	0.000	0.000	0.000
30	A	257	ASP	-1	-0.783	-0.884	17.990	-13.411	-13.411	0.000	0.000	0.000	0.000
31	A	258	GLY	0	0.079	0.018	21.722	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	259	PHE	0	-0.016	0.005	24.124	0.600	0.600	0.000	0.000	0.000	0.000
33	A	260	THR	0	-0.045	-0.028	25.077	-0.269	-0.269	0.000	0.000	0.000	0.000
34	A	261	ASP	-1	-0.828	-0.908	23.848	-11.541	-11.541	0.000	0.000	0.000	0.000
35	A	262	PRO	0	-0.037	-0.015	22.854	-0.338	-0.338	0.000	0.000	0.000	0.000
36	A	263	SER	0	0.065	0.023	17.600	-0.309	-0.309	0.000	0.000	0.000	0.000
37	A	264	ASN	0	-0.005	-0.004	17.143	-0.441	-0.441	0.000	0.000	0.000	0.000
38	A	265	SER	0	0.057	0.017	12.523	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	266	GLU	-1	-0.895	-0.942	12.517	-20.417	-20.417	0.000	0.000	0.000	0.000
40	A	267	ARG	1	0.779	0.898	14.978	14.221	14.221	0.000	0.000	0.000	0.000
41	A	268	PHE	0	0.031	0.008	15.214	0.058	0.058	0.000	0.000	0.000	0.000
42	A	269	CYS	0	-0.042	-0.029	17.224	0.247	0.247	0.000	0.000	0.000	0.000
43	A	270	LEU	0	0.022	0.003	19.113	0.242	0.242	0.000	0.000	0.000	0.000
44	A	271	GLY	0	0.017	0.019	22.507	0.469	0.469	0.000	0.000	0.000	0.000
45	A	272	LEU	0	-0.037	-0.032	24.472	0.479	0.479	0.000	0.000	0.000	0.000
46	A	273	LEU	0	-0.030	0.014	20.634	0.232	0.232	0.000	0.000	0.000	0.000
47	A	274	SER	0	0.007	0.010	25.280	0.224	0.224	0.000	0.000	0.000	0.000
48	A	275	ASN	0	0.021	-0.023	27.265	-0.131	-0.131	0.000	0.000	0.000	0.000
49	A	276	VAL	0	0.008	0.009	29.539	0.208	0.208	0.000	0.000	0.000	0.000
50	A	277	ASN	0	-0.024	-0.008	31.808	0.161	0.161	0.000	0.000	0.000	0.000
51	A	278	ARG	1	0.789	0.898	27.510	10.391	10.391	0.000	0.000	0.000	0.000
52	A	279	ASN	0	0.061	0.023	32.490	0.288	0.288	0.000	0.000	0.000	0.000
53	A	280	ALA	0	0.097	0.030	34.050	-0.218	-0.218	0.000	0.000	0.000	0.000
54	A	281	ALA	0	0.016	0.019	34.544	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	282	VAL	0	0.004	0.013	28.708	-0.201	-0.201	0.000	0.000	0.000	0.000
56	A	283	GLU	-1	-0.904	-0.970	30.466	-9.095	-9.095	0.000	0.000	0.000	0.000
57	A	284	LEU	0	-0.048	-0.012	32.398	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	285	THR	0	0.019	-0.004	27.896	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	286	ARG	1	0.856	0.904	25.398	10.995	10.995	0.000	0.000	0.000	0.000
60	A	287	ARG	1	0.850	0.930	28.588	8.710	8.710	0.000	0.000	0.000	0.000
61	A	288	HIS	0	-0.024	-0.004	30.399	0.275	0.275	0.000	0.000	0.000	0.000
62	A	289	ILE	0	-0.021	0.011	23.625	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	290	GLY	0	0.050	0.026	26.037	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	291	ARG	1	0.920	0.931	24.271	11.566	11.566	0.000	0.000	0.000	0.000
65	A	292	GLY	0	-0.009	0.009	22.237	-0.549	-0.549	0.000	0.000	0.000	0.000
66	A	293	VAL	0	-0.016	-0.009	17.215	0.324	0.324	0.000	0.000	0.000	0.000
67	A	294	ARG	1	0.894	0.956	15.583	16.900	16.900	0.000	0.000	0.000	0.000
68	A	295	LEU	0	0.003	0.003	12.054	0.051	0.051	0.000	0.000	0.000	0.000
69	A	296	TYR	0	-0.035	-0.052	11.597	-0.370	-0.370	0.000	0.000	0.000	0.000
71	A	298	ILE	0	0.027	-0.001	8.496	-0.466	-0.466	0.000	0.000	0.000	0.000
72	A	299	GLY	0	0.029	0.021	8.838	0.783	0.783	0.000	0.000	0.000	0.000
73	A	300	GLY	0	-0.036	-0.018	5.676	0.210	0.210	0.000	0.000	0.000	0.000
74	A	301	GLU	-1	-0.822	-0.896	6.700	-20.066	-20.066	0.000	0.000	0.000	0.000
75	A	302	VAL	0	-0.031	-0.024	7.855	-2.091	-2.091	0.000	0.000	0.000	0.000
76	A	303	PHE	0	0.000	-0.004	10.377	1.723	1.723	0.000	0.000	0.000	0.000
77	A	304	ALA	0	0.003	0.002	13.667	-0.931	-0.931	0.000	0.000	0.000	0.000
78	A	305	GLU	-1	-0.827	-0.900	16.278	-13.970	-13.970	0.000	0.000	0.000	0.000
79	A	306	CYS	0	-0.040	0.009	19.649	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	307	LEU	0	-0.028	-0.013	20.569	0.563	0.563	0.000	0.000	0.000	0.000
81	A	308	SER	0	-0.017	0.006	23.828	0.618	0.618	0.000	0.000	0.000	0.000
82	A	309	ASP	-1	-0.860	-0.934	26.472	-9.873	-9.873	0.000	0.000	0.000	0.000
83	A	310	SER	0	-0.038	-0.024	28.821	0.378	0.378	0.000	0.000	0.000	0.000
84	A	311	ALA	0	-0.044	-0.035	26.748	-0.331	-0.331	0.000	0.000	0.000	0.000
85	A	312	ILE	0	0.006	0.001	19.944	0.066	0.066	0.000	0.000	0.000	0.000
86	A	313	PHE	0	-0.021	-0.006	22.889	0.451	0.451	0.000	0.000	0.000	0.000
87	A	314	VAL	0	0.020	0.008	16.915	-0.569	-0.569	0.000	0.000	0.000	0.000
88	A	315	GLN	0	0.060	0.024	17.975	0.323	0.323	0.000	0.000	0.000	0.000
89	A	316	SER	0	-0.043	-0.027	14.451	-0.949	-0.949	0.000	0.000	0.000	0.000
90	A	317	PRO	0	0.021	0.008	15.688	0.229	0.229	0.000	0.000	0.000	0.000
91	A	318	ASN	0	-0.010	-0.011	12.913	0.826	0.826	0.000	0.000	0.000	0.000
92	A	319	CYS	-1	-0.843	-0.894	15.647	-15.283	-15.283	0.000	0.000	0.000	0.000
93	A	320	ASN	0	0.045	0.002	17.668	0.398	0.398	0.000	0.000	0.000	0.000
94	A	321	GLN	0	-0.005	0.009	18.696	1.159	1.159	0.000	0.000	0.000	0.000
95	A	322	ARG	1	0.718	0.852	16.125	16.335	16.335	0.000	0.000	0.000	0.000
96	A	323	TYR	0	-0.046	-0.023	22.140	0.508	0.508	0.000	0.000	0.000	0.000
97	A	324	GLY	0	-0.038	-0.010	23.596	0.444	0.444	0.000	0.000	0.000	0.000
98	A	325	TRP	0	-0.009	-0.009	23.776	0.197	0.197	0.000	0.000	0.000	0.000
99	A	326	HIS	0	0.079	0.039	18.751	0.361	0.361	0.000	0.000	0.000	0.000
100	A	327	PRO	0	-0.056	-0.049	20.559	-0.456	-0.456	0.000	0.000	0.000	0.000
101	A	328	ALA	0	-0.025	-0.022	22.699	0.306	0.306	0.000	0.000	0.000	0.000
102	A	329	THR	0	0.039	-0.012	24.810	0.389	0.389	0.000	0.000	0.000	0.000
103	A	330	VAL	0	-0.111	-0.057	24.299	-0.208	-0.208	0.000	0.000	0.000	0.000
104	A	331	CYS	-1	-0.857	-0.901	21.579	-12.744	-12.744	0.000	0.000	0.000	0.000
105	A	332	LYS	1	0.909	0.958	22.721	9.702	9.702	0.000	0.000	0.000	0.000
106	A	333	ILE	0	-0.010	0.000	19.386	0.164	0.164	0.000	0.000	0.000	0.000
107	A	334	PRO	0	-0.029	-0.029	24.016	0.096	0.096	0.000	0.000	0.000	0.000
108	A	335	PRO	0	0.040	-0.007	25.873	-0.363	-0.363	0.000	0.000	0.000	0.000
109	A	336	GLY	0	-0.023	-0.001	25.686	0.300	0.300	0.000	0.000	0.000	0.000
110	A	337	CYS	0	-0.048	0.000	24.596	0.028	0.028	0.000	0.000	0.000	0.000
111	A	338	ASN	0	-0.041	-0.035	19.294	-0.631	-0.631	0.000	0.000	0.000	0.000
112	A	339	LEU	0	0.080	0.042	18.275	0.471	0.471	0.000	0.000	0.000	0.000
113	A	340	LYS	1	0.792	0.881	13.991	17.693	17.693	0.000	0.000	0.000	0.000
114	A	341	ILE	0	0.072	0.036	12.676	0.118	0.118	0.000	0.000	0.000	0.000
115	A	342	PHE	0	-0.022	0.006	8.649	-0.444	-0.444	0.000	0.000	0.000	0.000
116	A	343	ASN	0	0.047	0.018	11.801	-1.412	-1.412	0.000	0.000	0.000	0.000
117	A	344	ASN	0	0.045	0.005	7.965	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	345	GLN	0	-0.015	-0.003	11.101	0.499	0.499	0.000	0.000	0.000	0.000
119	A	346	GLU	-1	-0.852	-0.926	14.517	-16.334	-16.334	0.000	0.000	0.000	0.000
120	A	347	PHE	0	0.034	0.006	9.604	0.232	0.232	0.000	0.000	0.000	0.000
121	A	348	ALA	0	0.012	0.004	12.621	0.306	0.306	0.000	0.000	0.000	0.000
122	A	349	ALA	0	-0.020	-0.003	13.824	0.682	0.682	0.000	0.000	0.000	0.000
123	A	350	LEU	0	0.028	0.009	16.309	0.708	0.708	0.000	0.000	0.000	0.000
124	A	351	LEU	0	0.013	0.021	11.535	0.617	0.617	0.000	0.000	0.000	0.000
125	A	352	ALA	0	-0.034	-0.023	15.584	0.506	0.506	0.000	0.000	0.000	0.000
126	A	353	GLN	0	-0.029	-0.002	17.744	0.880	0.880	0.000	0.000	0.000	0.000
127	A	354	SER	0	0.014	-0.020	17.657	0.636	0.636	0.000	0.000	0.000	0.000
128	A	355	VAL	0	0.004	-0.007	17.123	0.296	0.296	0.000	0.000	0.000	0.000
129	A	356	ASN	0	-0.057	-0.032	19.745	0.434	0.434	0.000	0.000	0.000	0.000
130	A	357	GLN	0	-0.048	-0.020	22.495	0.279	0.279	0.000	0.000	0.000	0.000
131	A	358	GLY	0	0.027	0.023	22.518	0.359	0.359	0.000	0.000	0.000	0.000
132	A	359	PHE	0	0.017	-0.009	18.221	-0.467	-0.467	0.000	0.000	0.000	0.000
133	A	360	GLU	-1	-0.868	-0.941	19.287	-14.180	-14.180	0.000	0.000	0.000	0.000
134	A	361	ALA	0	-0.022	0.001	20.214	-0.375	-0.375	0.000	0.000	0.000	0.000
135	A	362	VAL	0	0.011	-0.003	14.753	-0.646	-0.646	0.000	0.000	0.000	0.000
136	A	363	TYR	0	0.029	0.020	15.526	-1.154	-1.154	0.000	0.000	0.000	0.000
137	A	364	GLN	0	0.027	0.019	16.176	-1.042	-1.042	0.000	0.000	0.000	0.000
138	A	365	LEU	0	-0.006	0.006	13.581	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	366	THR	0	-0.009	-0.023	12.370	-1.201	-1.201	0.000	0.000	0.000	0.000
140	A	367	ARG	1	0.911	0.952	13.360	13.685	13.685	0.000	0.000	0.000	0.000
141	A	368	MET	0	-0.016	0.003	13.332	0.382	0.382	0.000	0.000	0.000	0.000
142	A	369	CYS	0	-0.085	-0.021	9.165	-1.497	-1.497	0.000	0.000	0.000	0.000
143	A	370	THR	0	-0.024	-0.004	10.204	-1.552	-1.552	0.000	0.000	0.000	0.000
144	A	371	ILE	0	0.004	0.006	11.686	0.892	0.892	0.000	0.000	0.000	0.000
145	A	372	ARG	1	0.770	0.880	14.408	14.590	14.590	0.000	0.000	0.000	0.000
146	A	373	MET	0	0.010	0.001	16.421	-0.483	-0.483	0.000	0.000	0.000	0.000
147	A	374	SER	0	-0.018	-0.030	19.191	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	375	PHE	0	0.043	0.019	19.954	0.015	0.015	0.000	0.000	0.000	0.000
149	A	376	VAL	0	0.000	0.012	24.896	0.336	0.336	0.000	0.000	0.000	0.000
150	A	377	LYS	1	0.869	0.932	27.413	9.549	9.549	0.000	0.000	0.000	0.000
151	A	378	GLY	0	0.093	0.092	25.581	-0.311	-0.311	0.000	0.000	0.000	0.000
152	A	379	TRP	0	-0.047	-0.037	26.405	0.154	0.154	0.000	0.000	0.000	0.000
153	A	380	GLY	0	0.012	0.005	28.455	0.385	0.385	0.000	0.000	0.000	0.000
154	A	381	ALA	0	-0.034	-0.036	26.248	0.006	0.006	0.000	0.000	0.000	0.000
155	A	382	GLU	-1	-0.655	-0.842	20.997	-12.654	-12.654	0.000	0.000	0.000	0.000
156	A	383	TYR	-1	-0.852	-0.879	20.891	-13.331	-13.331	0.000	0.000	0.000	0.000
157	A	384	ARG	1	0.816	0.918	19.275	14.277	14.277	0.000	0.000	0.000	0.000
158	A	385	ARG	0	0.007	0.011	24.087	0.448	0.448	0.000	0.000	0.000	0.000
159	A	386	GLN	0	-0.043	0.002	25.930	0.540	0.540	0.000	0.000	0.000	0.000
160	A	387	THR	0	-0.062	-0.043	25.096	-0.493	-0.493	0.000	0.000	0.000	0.000
161	A	388	VAL	0	0.063	0.018	21.593	0.228	0.228	0.000	0.000	0.000	0.000
162	A	389	THR	0	-0.036	-0.029	24.948	0.122	0.122	0.000	0.000	0.000	0.000
163	A	390	SER	-1	-0.822	-0.885	27.373	-9.984	-9.984	0.000	0.000	0.000	0.000
164	A	391	THR	0	-0.092	-0.044	25.340	0.393	0.393	0.000	0.000	0.000	0.000
165	A	392	PRO	0	-0.027	-0.028	27.537	-0.200	-0.200	0.000	0.000	0.000	0.000
166	A	393	CYS	0	-0.020	-0.010	24.771	0.095	0.095	0.000	0.000	0.000	0.000
167	A	394	TRP	0	-0.033	-0.034	19.535	-0.355	-0.355	0.000	0.000	0.000	0.000
168	A	395	ILE	0	0.018	0.002	15.448	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	396	GLU	-1	-0.805	-0.880	14.726	-16.574	-16.574	0.000	0.000	0.000	0.000
170	A	397	LEU	0	-0.010	-0.005	10.919	-0.523	-0.523	0.000	0.000	0.000	0.000
171	A	398	HIS	0	-0.022	-0.015	9.394	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	399	LEU	0	0.016	0.002	6.300	-3.305	-3.305	0.000	0.000	0.000	0.000
176	A	403	LEU	0	0.064	0.031	6.163	2.418	2.418	0.000	0.000	0.000	0.000
178	A	405	TRP	0	-0.062	-0.018	6.029	2.619	2.619	0.000	0.000	0.000	0.000
179	A	406	LEU	0	0.045	0.004	7.497	2.701	2.701	0.000	0.000	0.000	0.000
180	A	407	ASP	-1	-0.918	-0.941	9.128	-24.360	-24.360	0.000	0.000	0.000	0.000
181	A	408	LYS	1	0.935	0.972	9.377	27.066	27.066	0.000	0.000	0.000	0.000
182	A	409	VAL	0	-0.035	-0.020	11.111	1.842	1.842	0.000	0.000	0.000	0.000
183	A	410	LEU	0	0.012	-0.008	13.513	1.447	1.447	0.000	0.000	0.000	0.000
184	A	411	THR	0	-0.011	-0.009	13.799	1.529	1.529	0.000	0.000	0.000	0.000
185	A	412	GLN	0	-0.063	-0.039	14.347	-0.267	-0.267	0.000	0.000	0.000	0.000
186	A	413	MET	0	-0.068	-0.001	17.149	0.639	0.639	0.000	0.000	0.000	0.000
187	A	414	GLY	0	0.011	0.013	19.475	0.633	0.633	0.000	0.000	0.000	0.000
188	A	415	SER	0	-0.040	-0.028	21.320	0.354	0.354	0.000	0.000	0.000	0.000
189	A	416	PRO	0	-0.045	-0.032	24.890	0.147	0.147	0.000	0.000	0.000	0.000
190	A	417	SER	-1	-0.956	-0.948	26.913	-9.805	-9.805	0.000	0.000	0.000	0.000

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