FMO DATABASE

FMODB ID: 8QLVY

Calculation Name: 5E8V-A-Xray547

Preferred Name: TGF-beta receptor type II

Target Type: SINGLE PROTEIN

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5E8V

Chain ID: A

ChEMBL ID: CHEMBL4267

UniProt ID: P37173

Base Structure: X-ray

Registration Date: 2025-10-05

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4535043.163626
FMO2-HF: Nuclear repulsion	4413209.092164
FMO2-HF: Total energy	-121834.071462
FMO2-MP2: Total energy	-122183.626046

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:240:GLU)

Summations of interaction energy for fragment #1(A:240:GLU)

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.
-19.471	-17.437	0.027	-1.056	-1.005	-0.004

Interaction energy analysis for fragmet #1(A:240:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / q_NPA : -0.079

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	242	LEU	0	0.008	0.012	3.301	-13.265	-11.288	0.028	-1.052	-0.954	-0.004
28	A	267	THR	0	-0.012	-0.012	4.705	-1.832	-1.775	-0.001	-0.004	-0.051	0.000
4	A	243	PRO	0	-0.014	0.012	5.650	2.422	2.422	0.000	0.000	0.000	0.000
5	A	244	ILE	0	-0.022	-0.013	8.056	1.447	1.447	0.000	0.000	0.000	0.000
6	A	245	GLU	-1	-0.891	-0.932	10.963	-2.835	-2.835	0.000	0.000	0.000	0.000
7	A	246	LEU	0	-0.046	-0.032	14.283	0.154	0.154	0.000	0.000	0.000	0.000
8	A	247	ASP	-1	-0.818	-0.890	17.325	-1.954	-1.954	0.000	0.000	0.000	0.000
9	A	248	THR	0	-0.076	-0.063	20.637	0.174	0.174	0.000	0.000	0.000	0.000
10	A	249	LEU	0	0.000	0.023	22.175	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	250	VAL	0	-0.041	-0.038	22.280	0.006	0.006	0.000	0.000	0.000	0.000
12	A	251	GLY	0	0.017	0.015	23.965	0.043	0.043	0.000	0.000	0.000	0.000
13	A	252	LYS	1	0.860	0.916	23.672	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	253	GLY	0	0.056	0.043	24.093	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	254	ARG	1	0.903	0.948	25.518	-0.534	-0.534	0.000	0.000	0.000	0.000
16	A	255	PHE	0	0.041	0.014	22.017	0.016	0.016	0.000	0.000	0.000	0.000
17	A	256	ALA	0	0.004	-0.001	19.277	0.132	0.132	0.000	0.000	0.000	0.000
18	A	257	GLU	-1	-0.851	-0.885	19.779	-0.134	-0.134	0.000	0.000	0.000	0.000
19	A	258	VAL	0	0.009	0.001	18.987	0.002	0.002	0.000	0.000	0.000	0.000
20	A	259	TYR	0	0.000	-0.026	17.803	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	260	LYS	1	0.927	0.980	18.750	1.423	1.423	0.000	0.000	0.000	0.000
22	A	261	ALA	0	-0.001	-0.006	15.214	0.051	0.051	0.000	0.000	0.000	0.000
23	A	262	LYS	1	0.824	0.921	15.915	2.187	2.187	0.000	0.000	0.000	0.000
24	A	263	LEU	0	-0.006	-0.001	9.522	-0.508	-0.508	0.000	0.000	0.000	0.000
25	A	264	LYS	0	-0.029	-0.002	10.938	0.386	0.386	0.000	0.000	0.000	0.000
26	A	265	GLN	0	-0.043	-0.038	9.715	-0.426	-0.426	0.000	0.000	0.000	0.000
27	A	266	ASN	0	0.003	-0.002	6.922	-0.648	-0.648	0.000	0.000	0.000	0.000
29	A	268	SER	0	-0.089	-0.052	7.823	1.426	1.426	0.000	0.000	0.000	0.000
30	A	269	GLU	-1	-0.736	-0.853	10.858	-2.070	-2.070	0.000	0.000	0.000	0.000
31	A	270	GLN	0	-0.070	-0.059	12.077	-1.323	-1.323	0.000	0.000	0.000	0.000
32	A	271	PHE	0	-0.050	-0.018	14.560	0.131	0.131	0.000	0.000	0.000	0.000
33	A	272	GLU	-1	-0.846	-0.906	15.178	-2.612	-2.612	0.000	0.000	0.000	0.000
34	A	273	THR	0	-0.042	-0.047	16.559	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	274	VAL	0	-0.031	-0.013	13.394	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	275	ALA	0	-0.024	-0.008	16.742	0.121	0.121	0.000	0.000	0.000	0.000
37	A	276	VAL	0	0.010	0.003	12.892	-0.101	-0.101	0.000	0.000	0.000	0.000
38	A	277	LYS	1	0.751	0.864	15.261	-0.243	-0.243	0.000	0.000	0.000	0.000
39	A	278	ILE	0	-0.017	-0.008	14.612	0.305	0.305	0.000	0.000	0.000	0.000
40	A	279	PHE	0	0.041	0.016	15.390	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	280	PRO	0	0.002	0.003	15.787	0.211	0.211	0.000	0.000	0.000	0.000
42	A	281	TYR	0	-0.012	-0.014	15.391	0.266	0.266	0.000	0.000	0.000	0.000
43	A	282	GLU	-1	-0.879	-0.955	16.775	1.730	1.730	0.000	0.000	0.000	0.000
44	A	283	GLU	-1	-0.877	-0.938	19.209	1.071	1.071	0.000	0.000	0.000	0.000
45	A	284	TYR	0	-0.020	-0.007	12.551	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	285	ALA	0	0.025	0.007	17.169	0.130	0.130	0.000	0.000	0.000	0.000
47	A	286	SER	0	0.029	0.031	19.952	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	287	TRP	0	-0.046	-0.028	9.998	0.215	0.215	0.000	0.000	0.000	0.000
49	A	288	LYS	1	0.870	0.900	15.795	-2.930	-2.930	0.000	0.000	0.000	0.000
50	A	289	THR	0	0.001	-0.002	16.780	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	290	GLU	-1	-0.771	-0.875	18.035	0.461	0.461	0.000	0.000	0.000	0.000
52	A	291	LYS	1	0.902	0.969	11.183	-3.855	-3.855	0.000	0.000	0.000	0.000
53	A	292	ASP	-1	-0.840	-0.902	15.421	2.725	2.725	0.000	0.000	0.000	0.000
54	A	293	ILE	0	-0.013	0.002	17.341	-0.114	-0.114	0.000	0.000	0.000	0.000
55	A	294	PHE	0	0.028	0.004	16.140	-0.156	-0.156	0.000	0.000	0.000	0.000
56	A	295	SER	0	-0.043	-0.033	14.136	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	296	ASP	-1	-0.777	-0.865	15.966	0.809	0.809	0.000	0.000	0.000	0.000
58	A	297	ILE	0	0.004	0.007	18.615	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	298	ASN	0	0.002	-0.007	20.300	-0.229	-0.229	0.000	0.000	0.000	0.000
60	A	299	LEU	0	-0.011	0.007	21.773	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	300	LYS	1	0.783	0.890	17.026	-0.530	-0.530	0.000	0.000	0.000	0.000
62	A	301	HIS	0	0.064	0.024	22.323	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	302	GLU	-1	-0.847	-0.915	24.763	-0.359	-0.359	0.000	0.000	0.000	0.000
64	A	303	ASN	0	-0.019	-0.014	26.917	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	304	ILE	0	-0.013	0.011	22.051	0.058	0.058	0.000	0.000	0.000	0.000
66	A	305	LEU	0	-0.027	-0.014	19.476	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	306	GLN	0	-0.010	-0.006	17.831	0.075	0.075	0.000	0.000	0.000	0.000
68	A	307	PHE	0	0.012	-0.007	11.594	-0.230	-0.230	0.000	0.000	0.000	0.000
69	A	308	LEU	0	-0.027	0.000	12.025	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	309	THR	0	0.002	-0.007	6.852	0.095	0.095	0.000	0.000	0.000	0.000
71	A	310	ALA	0	-0.010	0.011	8.775	-0.152	-0.152	0.000	0.000	0.000	0.000
72	A	311	GLU	-1	-0.759	-0.868	5.184	-6.863	-6.863	0.000	0.000	0.000	0.000
73	A	312	GLU	-1	-0.839	-0.911	6.176	8.546	8.546	0.000	0.000	0.000	0.000
74	A	313	ARG	1	0.836	0.893	6.560	7.187	7.187	0.000	0.000	0.000	0.000
75	A	314	LYS	1	0.814	0.903	8.726	-2.842	-2.842	0.000	0.000	0.000	0.000
76	A	315	THR	0	0.033	0.015	10.719	-0.705	-0.705	0.000	0.000	0.000	0.000
77	A	316	GLU	-1	-0.922	-0.966	14.218	0.599	0.599	0.000	0.000	0.000	0.000
78	A	317	LEU	0	-0.008	-0.008	17.276	0.253	0.253	0.000	0.000	0.000	0.000
79	A	318	GLY	0	0.042	0.020	16.378	0.069	0.069	0.000	0.000	0.000	0.000
80	A	319	LYS	1	0.817	0.907	8.240	-8.668	-8.668	0.000	0.000	0.000	0.000
81	A	320	GLN	0	0.042	0.037	12.394	-0.444	-0.444	0.000	0.000	0.000	0.000
82	A	321	TYR	0	0.003	0.000	11.009	0.659	0.659	0.000	0.000	0.000	0.000
83	A	322	TRP	0	0.032	-0.003	9.888	-0.742	-0.742	0.000	0.000	0.000	0.000
84	A	323	LEU	0	-0.014	0.006	10.865	0.644	0.644	0.000	0.000	0.000	0.000
85	A	324	ILE	0	-0.006	0.006	8.910	-0.304	-0.304	0.000	0.000	0.000	0.000
86	A	325	THR	0	0.022	-0.001	12.769	0.171	0.171	0.000	0.000	0.000	0.000
87	A	326	ALA	0	0.043	0.024	15.883	-0.307	-0.307	0.000	0.000	0.000	0.000
88	A	327	PHE	0	0.020	-0.001	18.735	0.184	0.184	0.000	0.000	0.000	0.000
89	A	328	HIS	0	0.023	0.007	21.214	-0.127	-0.127	0.000	0.000	0.000	0.000
90	A	329	ALA	0	-0.002	-0.013	24.924	0.063	0.063	0.000	0.000	0.000	0.000
91	A	330	LYS	1	0.821	0.927	26.842	0.629	0.629	0.000	0.000	0.000	0.000
92	A	331	GLY	0	0.030	0.028	27.569	0.058	0.058	0.000	0.000	0.000	0.000
93	A	332	ASN	0	0.007	0.006	28.241	0.019	0.019	0.000	0.000	0.000	0.000
94	A	333	LEU	0	0.064	0.020	29.649	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	334	GLN	0	0.030	0.029	32.840	0.019	0.019	0.000	0.000	0.000	0.000
96	A	335	GLU	-1	-0.858	-0.914	31.383	-0.283	-0.283	0.000	0.000	0.000	0.000
97	A	336	TYR	0	-0.021	-0.015	33.315	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	337	LEU	0	0.016	-0.001	35.138	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	338	THR	0	0.001	-0.003	37.477	0.018	0.018	0.000	0.000	0.000	0.000
100	A	339	ARG	1	0.780	0.874	33.287	0.395	0.395	0.000	0.000	0.000	0.000
101	A	340	HIS	0	-0.080	-0.033	35.554	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	341	VAL	0	0.000	0.015	40.497	0.023	0.023	0.000	0.000	0.000	0.000
103	A	342	ILE	0	-0.035	-0.015	38.910	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	343	SER	0	-0.016	-0.030	41.962	0.024	0.024	0.000	0.000	0.000	0.000
105	A	344	TRP	0	0.091	0.024	43.137	0.005	0.005	0.000	0.000	0.000	0.000
106	A	345	GLU	-1	-0.912	-0.949	40.462	-0.339	-0.339	0.000	0.000	0.000	0.000
107	A	346	ASP	-1	-0.797	-0.894	38.820	-0.343	-0.343	0.000	0.000	0.000	0.000
108	A	347	LEU	0	0.021	0.018	38.707	0.003	0.003	0.000	0.000	0.000	0.000
109	A	348	ARG	1	0.877	0.933	40.121	0.215	0.215	0.000	0.000	0.000	0.000
110	A	349	LYS	1	0.838	0.943	36.292	0.400	0.400	0.000	0.000	0.000	0.000
111	A	350	LEU	0	0.049	0.029	33.881	0.006	0.006	0.000	0.000	0.000	0.000
112	A	351	GLY	0	0.075	0.041	35.308	0.024	0.024	0.000	0.000	0.000	0.000
113	A	352	SER	0	-0.019	-0.016	37.104	0.022	0.022	0.000	0.000	0.000	0.000
114	A	353	SER	0	-0.035	-0.041	31.852	0.018	0.018	0.000	0.000	0.000	0.000
115	A	354	LEU	0	-0.018	-0.008	32.119	0.023	0.023	0.000	0.000	0.000	0.000
116	A	355	ALA	0	0.046	0.030	33.077	0.041	0.041	0.000	0.000	0.000	0.000
117	A	356	ARG	1	0.896	0.941	32.734	0.216	0.216	0.000	0.000	0.000	0.000
118	A	357	GLY	0	-0.011	-0.002	29.613	0.027	0.027	0.000	0.000	0.000	0.000
119	A	358	ILE	0	0.014	-0.003	29.745	0.057	0.057	0.000	0.000	0.000	0.000
120	A	359	ALA	0	0.002	0.013	31.931	0.053	0.053	0.000	0.000	0.000	0.000
121	A	360	HIS	0	-0.042	-0.024	26.157	0.018	0.018	0.000	0.000	0.000	0.000
122	A	361	LEU	0	-0.023	-0.008	25.715	0.067	0.067	0.000	0.000	0.000	0.000
123	A	362	HIS	0	-0.020	-0.032	29.229	0.051	0.051	0.000	0.000	0.000	0.000
124	A	363	SER	0	-0.035	-0.017	31.736	0.019	0.019	0.000	0.000	0.000	0.000
125	A	364	ASP	-1	-0.804	-0.877	31.462	0.410	0.410	0.000	0.000	0.000	0.000
126	A	365	HIS	1	0.830	0.905	32.155	-0.242	-0.242	0.000	0.000	0.000	0.000
127	A	366	THR	0	-0.051	-0.091	27.867	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	367	PRO	0	0.027	-0.005	29.080	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	368	CYS	-1	-0.804	-0.773	29.562	0.267	0.267	0.000	0.000	0.000	0.000
130	A	369	GLY	0	0.007	0.010	32.182	0.015	0.015	0.000	0.000	0.000	0.000
131	A	370	ARG	1	0.781	0.847	26.107	-0.417	-0.417	0.000	0.000	0.000	0.000
132	A	371	PRO	0	0.033	0.005	31.591	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	372	LYS	1	0.760	0.873	27.178	-0.401	-0.401	0.000	0.000	0.000	0.000
134	A	373	MET	0	-0.019	0.019	27.332	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	374	PRO	0	0.025	0.014	27.855	0.033	0.033	0.000	0.000	0.000	0.000
136	A	375	ILE	0	-0.060	-0.031	25.223	0.090	0.090	0.000	0.000	0.000	0.000
137	A	376	VAL	0	0.034	0.032	28.682	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	377	HIS	0	-0.031	-0.036	26.520	0.091	0.091	0.000	0.000	0.000	0.000
139	A	378	ARG	1	0.890	0.933	28.646	-0.646	-0.646	0.000	0.000	0.000	0.000
140	A	379	ASP	-1	-0.774	-0.866	28.930	0.317	0.317	0.000	0.000	0.000	0.000
141	A	380	LEU	0	0.001	0.016	30.530	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	381	LYS	1	0.906	0.946	30.099	-0.216	-0.216	0.000	0.000	0.000	0.000
143	A	382	SER	0	0.004	-0.030	31.776	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	383	SER	0	-0.003	-0.008	30.111	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	384	ASN	0	-0.095	-0.045	27.346	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	385	ILE	0	0.018	0.008	27.502	0.014	0.014	0.000	0.000	0.000	0.000
147	A	386	LEU	0	-0.018	-0.021	23.273	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	387	VAL	0	0.025	0.011	27.765	0.028	0.028	0.000	0.000	0.000	0.000
149	A	388	LYS	1	0.865	0.929	26.171	0.417	0.417	0.000	0.000	0.000	0.000
150	A	389	ASN	0	0.016	-0.021	26.924	0.070	0.070	0.000	0.000	0.000	0.000
151	A	390	ASP	-1	-0.846	-0.895	30.256	-0.525	-0.525	0.000	0.000	0.000	0.000
152	A	391	LEU	0	-0.021	-0.019	32.547	0.034	0.034	0.000	0.000	0.000	0.000
153	A	392	THR	0	-0.026	-0.017	30.608	0.050	0.050	0.000	0.000	0.000	0.000
154	A	393	CYS	0	-0.022	-0.017	30.723	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	394	CYS	0	-0.060	-0.022	24.604	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	395	LEU	0	-0.005	0.016	26.146	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	396	CYS	0	-0.037	-0.034	22.314	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	397	ASP	-1	-0.802	-0.885	22.549	0.233	0.233	0.000	0.000	0.000	0.000
159	A	398	PHE	0	0.033	0.018	21.386	0.013	0.013	0.000	0.000	0.000	0.000
160	A	399	GLY	0	0.000	-0.001	22.394	0.105	0.105	0.000	0.000	0.000	0.000
161	A	400	LEU	0	-0.005	-0.001	23.280	0.077	0.077	0.000	0.000	0.000	0.000
162	A	401	SER	0	-0.032	-0.013	25.036	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	402	LEU	0	-0.028	-0.004	26.546	0.100	0.100	0.000	0.000	0.000	0.000
164	A	403	ARG	1	0.814	0.890	22.178	-1.062	-1.062	0.000	0.000	0.000	0.000
165	A	404	LEU	0	0.018	0.005	27.497	0.036	0.036	0.000	0.000	0.000	0.000
166	A	405	ASP	-1	-0.784	-0.896	28.391	1.065	1.065	0.000	0.000	0.000	0.000
167	A	406	PRO	0	-0.041	-0.037	30.690	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	407	THR	0	-0.109	-0.071	30.598	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	408	LEU	0	-0.033	-0.002	29.923	0.031	0.031	0.000	0.000	0.000	0.000
170	A	409	SER	0	-0.002	0.001	32.989	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	410	VAL	0	0.029	-0.007	35.148	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	411	ASP	-1	-0.948	-0.975	37.845	0.665	0.665	0.000	0.000	0.000	0.000
173	A	412	ASP	-1	-0.951	-0.970	31.559	0.975	0.975	0.000	0.000	0.000	0.000
174	A	413	LEU	0	0.030	-0.005	33.024	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	414	ALA	0	0.010	0.014	35.295	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	415	ASN	0	-0.095	-0.063	36.144	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	416	SER	0	-0.037	-0.009	32.683	0.044	0.044	0.000	0.000	0.000	0.000
178	A	417	GLY	0	0.029	0.037	33.671	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	418	GLN	0	-0.066	-0.046	36.081	0.009	0.009	0.000	0.000	0.000	0.000
180	A	419	VAL	0	-0.029	-0.011	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	420	GLY	0	0.066	0.034	31.867	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	421	THR	0	-0.115	-0.090	32.464	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	422	ALA	0	0.049	0.015	34.719	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	423	ARG	1	0.862	0.917	38.139	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	424	TYR	0	-0.039	-0.064	36.242	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	425	MET	0	-0.065	0.003	36.256	0.004	0.004	0.000	0.000	0.000	0.000
187	A	426	ALA	0	0.069	0.038	39.360	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	427	PRO	0	0.030	0.021	41.800	0.018	0.018	0.000	0.000	0.000	0.000
189	A	428	GLU	-1	-0.695	-0.834	42.338	0.274	0.274	0.000	0.000	0.000	0.000
190	A	429	VAL	0	-0.012	-0.005	38.183	0.024	0.024	0.000	0.000	0.000	0.000
191	A	430	LEU	0	-0.035	-0.011	41.373	0.023	0.023	0.000	0.000	0.000	0.000
192	A	431	ALA	0	-0.028	-0.018	43.433	0.004	0.004	0.000	0.000	0.000	0.000
193	A	432	SER	0	-0.066	-0.025	42.933	0.016	0.016	0.000	0.000	0.000	0.000
194	A	433	ALA	0	-0.042	-0.017	43.969	0.009	0.009	0.000	0.000	0.000	0.000
195	A	434	MET	0	-0.002	0.013	38.364	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	435	ASN	0	0.009	0.004	42.967	0.024	0.024	0.000	0.000	0.000	0.000
197	A	436	LEU	0	0.004	-0.008	39.895	0.018	0.018	0.000	0.000	0.000	0.000
198	A	437	GLU	-1	-0.908	-0.950	39.557	0.409	0.409	0.000	0.000	0.000	0.000
199	A	438	ASN	0	-0.030	-0.011	35.152	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	439	VAL	0	0.009	-0.001	35.872	0.010	0.010	0.000	0.000	0.000	0.000
201	A	440	GLU	-1	-0.776	-0.879	37.072	0.343	0.343	0.000	0.000	0.000	0.000
202	A	441	SER	0	0.043	0.024	39.550	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	442	PHE	0	0.027	0.004	34.853	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	443	LYS	1	0.793	0.903	34.692	-0.395	-0.395	0.000	0.000	0.000	0.000
205	A	444	GLN	0	0.033	-0.002	36.714	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	445	THR	0	-0.061	-0.030	36.759	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	446	ASP	-1	-0.729	-0.857	32.328	0.343	0.343	0.000	0.000	0.000	0.000
208	A	447	VAL	0	-0.016	-0.015	35.640	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	448	TYR	0	0.038	0.043	38.461	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	449	SER	0	-0.053	-0.041	35.787	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	450	MET	0	-0.035	-0.025	35.875	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	451	ALA	0	0.008	0.010	37.087	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	452	LEU	0	0.001	0.011	39.371	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	453	VAL	0	-0.006	0.002	34.838	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	454	LEU	0	-0.007	-0.006	38.092	-0.036	-0.036	0.000	0.000	0.000	0.000
216	A	455	TRP	0	0.018	0.016	40.311	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	456	GLU	-1	-0.742	-0.795	37.662	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	457	MET	0	-0.071	-0.032	35.533	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	458	THR	0	-0.012	-0.025	40.461	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	459	SER	0	-0.063	-0.035	43.113	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	460	ARG	1	0.852	0.919	41.859	0.189	0.189	0.000	0.000	0.000	0.000
222	A	461	CYS	0	-0.030	0.009	43.576	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	462	ASN	0	0.017	-0.017	44.977	0.021	0.021	0.000	0.000	0.000	0.000
224	A	463	ALA	0	-0.024	-0.018	47.668	0.005	0.005	0.000	0.000	0.000	0.000
225	A	464	VAL	0	-0.032	-0.002	48.120	0.011	0.011	0.000	0.000	0.000	0.000
226	A	465	GLY	0	-0.003	0.001	50.910	0.011	0.011	0.000	0.000	0.000	0.000
227	A	466	GLU	-1	-0.993	-1.000	52.009	-0.129	-0.129	0.000	0.000	0.000	0.000
228	A	467	VAL	0	-0.040	-0.007	46.065	0.009	0.009	0.000	0.000	0.000	0.000
229	A	468	LYS	1	0.909	0.956	47.781	0.047	0.047	0.000	0.000	0.000	0.000
230	A	469	ASP	-1	-0.892	-0.953	45.915	-0.178	-0.178	0.000	0.000	0.000	0.000
231	A	470	TYR	0	-0.071	-0.066	38.170	0.014	0.014	0.000	0.000	0.000	0.000
232	A	471	GLU	-1	-0.833	-0.907	42.851	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	472	PRO	0	0.021	0.026	38.857	0.000	0.000	0.000	0.000	0.000	0.000
234	A	473	PRO	0	0.022	0.003	39.422	0.005	0.005	0.000	0.000	0.000	0.000
235	A	474	PHE	0	0.040	0.008	42.394	0.016	0.016	0.000	0.000	0.000	0.000
236	A	475	GLY	0	0.009	0.016	44.234	0.009	0.009	0.000	0.000	0.000	0.000
237	A	476	SER	0	-0.057	-0.038	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	477	LYS	0	-0.093	-0.014	47.662	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	478	VAL	0	-0.014	0.006	43.640	0.011	0.011	0.000	0.000	0.000	0.000
240	A	479	ARG	1	0.794	0.833	42.307	-0.198	-0.198	0.000	0.000	0.000	0.000
241	A	480	GLU	-1	-0.892	-0.959	38.830	0.028	0.028	0.000	0.000	0.000	0.000
242	A	481	HIS	0	0.001	0.000	35.355	0.026	0.026	0.000	0.000	0.000	0.000
243	A	482	PRO	0	-0.016	0.004	39.314	0.014	0.014	0.000	0.000	0.000	0.000
244	A	483	CYS	-1	-0.830	-0.783	40.199	0.237	0.237	0.000	0.000	0.000	0.000
245	A	484	VAL	0	0.053	0.013	39.940	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	485	ALA	0	-0.015	0.003	42.502	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	486	SER	0	0.056	-0.055	45.145	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	487	MET	0	0.007	0.013	41.624	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	488	ALA	0	0.005	0.012	44.938	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	489	ASP	-1	-0.917	-0.963	46.881	0.177	0.177	0.000	0.000	0.000	0.000
251	A	490	ASN	0	-0.011	-0.038	47.371	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	491	VAL	0	-0.021	-0.004	44.241	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	492	LEU	0	-0.049	-0.024	47.613	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	493	ALA	0	-0.068	-0.028	49.659	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	494	ASP	-1	-0.881	-0.943	52.303	0.106	0.106	0.000	0.000	0.000	0.000
256	A	495	ALA	0	-0.086	-0.032	51.235	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	496	GLY	0	0.033	0.035	50.670	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	497	ARG	1	0.786	0.874	46.412	-0.118	-0.118	0.000	0.000	0.000	0.000
259	A	498	PRO	0	-0.021	-0.010	44.191	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	499	GLU	-1	-0.911	-0.948	47.426	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	500	ILE	0	0.007	0.007	48.272	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	501	PRO	0	0.006	0.013	51.235	0.004	0.004	0.000	0.000	0.000	0.000
263	A	502	SER	0	0.021	0.003	54.116	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	503	PHE	0	-0.042	-0.020	53.642	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	504	TRP	0	0.070	0.027	47.534	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	505	LEU	0	0.011	-0.003	52.455	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	506	ASN	0	-0.052	-0.015	54.480	0.005	0.005	0.000	0.000	0.000	0.000
268	A	507	HIS	0	-0.023	0.018	49.486	0.004	0.004	0.000	0.000	0.000	0.000
269	A	508	GLN	0	0.014	-0.012	52.570	0.009	0.009	0.000	0.000	0.000	0.000
270	A	509	GLY	0	0.030	0.011	49.187	0.008	0.008	0.000	0.000	0.000	0.000
271	A	510	ILE	0	0.027	-0.005	47.039	0.007	0.007	0.000	0.000	0.000	0.000
272	A	511	GLN	0	-0.018	-0.001	49.289	0.003	0.003	0.000	0.000	0.000	0.000
273	A	512	MET	0	0.020	0.036	47.207	0.013	0.013	0.000	0.000	0.000	0.000
274	A	513	VAL	0	0.013	0.012	43.988	0.013	0.013	0.000	0.000	0.000	0.000
275	A	514	CYS	0	-0.044	-0.026	46.190	0.013	0.013	0.000	0.000	0.000	0.000
276	A	515	GLU	-1	-0.879	-0.921	48.424	0.006	0.006	0.000	0.000	0.000	0.000
277	A	516	THR	0	0.026	-0.005	44.015	0.018	0.018	0.000	0.000	0.000	0.000
278	A	517	LEU	0	-0.045	-0.018	43.503	0.017	0.017	0.000	0.000	0.000	0.000
279	A	518	THR	0	-0.031	-0.032	44.925	0.016	0.016	0.000	0.000	0.000	0.000
280	A	519	GLU	-1	-0.776	-0.878	47.179	0.077	0.077	0.000	0.000	0.000	0.000
281	A	520	CYS	0	-0.078	-0.035	42.078	0.018	0.018	0.000	0.000	0.000	0.000
282	A	521	TRP	0	0.047	0.008	43.198	0.017	0.017	0.000	0.000	0.000	0.000
283	A	522	ASP	-1	-0.834	-0.906	45.062	0.137	0.137	0.000	0.000	0.000	0.000
284	A	523	HIS	0	-0.020	-0.020	46.727	0.011	0.011	0.000	0.000	0.000	0.000
285	A	524	ASP	-1	-0.887	-0.951	47.767	0.223	0.223	0.000	0.000	0.000	0.000
286	A	525	PRO	0	-0.032	-0.026	43.854	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	526	GLU	-1	-0.891	-0.947	44.923	0.250	0.250	0.000	0.000	0.000	0.000
288	A	527	ALA	0	-0.069	-0.019	47.167	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	528	ARG	1	0.647	0.812	42.018	-0.233	-0.233	0.000	0.000	0.000	0.000
290	A	529	LEU	0	-0.022	-0.004	43.573	0.009	0.009	0.000	0.000	0.000	0.000
291	A	530	THR	0	0.038	-0.007	39.414	0.008	0.008	0.000	0.000	0.000	0.000
292	A	531	ALA	0	0.053	0.012	35.875	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	532	GLN	0	-0.073	-0.050	37.226	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	533	CYS	0	0.014	0.023	38.602	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	534	VAL	0	0.014	0.016	39.593	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	535	ALA	0	-0.021	-0.028	37.169	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	536	GLU	-1	-0.884	-0.924	39.180	0.041	0.041	0.000	0.000	0.000	0.000
298	A	537	ARG	1	0.851	0.920	42.358	-0.051	-0.051	0.000	0.000	0.000	0.000
299	A	538	PHE	0	-0.022	-0.031	40.534	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	539	SER	0	-0.142	-0.079	41.143	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	540	GLU	-1	-0.932	-0.973	42.871	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	541	LEU	-1	-0.923	-0.928	44.644	-0.164	-0.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:240:GLU)