FMO DATABASE

FMODB ID: 9R5J2

Calculation Name: 6L93-C-Xray547

Preferred Name: Vanilloid receptor

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6L93

Chain ID: C

ChEMBL ID: CHEMBL4794

UniProt ID: Q8NER1

Base Structure: X-ray

Registration Date: 2025-10-06

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3140595.122131
FMO2-HF: Nuclear repulsion	3041956.427154
FMO2-HF: Total energy	-98638.694977
FMO2-MP2: Total energy	-98926.476347

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:108:THR)

Summations of interaction energy for fragment #1(A:108:THR)

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.
23.616	29.84	0.036	-2.924	-3.337	-0.003

Interaction energy analysis for fragmet #1(A:108:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.917

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	110	ARG	1	0.989	1.024	3.131	40.693	45.285	-0.010	-2.117	-2.465	-0.011
4	A	111	LEU	0	-0.018	-0.003	5.096	-1.224	-1.235	-0.001	-0.004	0.016	0.000
27	A	134	LEU	0	0.036	0.005	4.435	-1.339	-1.253	-0.001	-0.005	-0.080	0.000
31	A	138	LYS	1	0.870	0.943	3.021	53.354	54.911	0.048	-0.798	-0.808	0.008
5	A	112	TYR	0	0.042	0.015	7.342	-0.826	-0.826	0.000	0.000	0.000	0.000
6	A	113	ASP	-1	-0.792	-0.896	11.490	-17.600	-17.600	0.000	0.000	0.000	0.000
7	A	114	ARG	1	0.874	0.940	14.942	13.405	13.405	0.000	0.000	0.000	0.000
8	A	115	ARG	1	0.872	0.954	18.059	13.823	13.823	0.000	0.000	0.000	0.000
9	A	116	SER	0	0.070	0.039	14.120	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	117	ILE	0	0.008	-0.005	14.211	0.307	0.307	0.000	0.000	0.000	0.000
11	A	118	PHE	0	-0.052	-0.046	16.554	0.790	0.790	0.000	0.000	0.000	0.000
12	A	119	GLU	-1	-0.937	-0.965	18.174	-14.829	-14.829	0.000	0.000	0.000	0.000
13	A	120	ALA	0	0.059	0.038	16.240	0.546	0.546	0.000	0.000	0.000	0.000
14	A	121	VAL	0	-0.020	-0.014	18.282	0.459	0.459	0.000	0.000	0.000	0.000
15	A	122	ALA	0	-0.044	-0.023	20.568	0.581	0.581	0.000	0.000	0.000	0.000
16	A	123	GLN	0	-0.038	-0.019	19.316	0.361	0.361	0.000	0.000	0.000	0.000
17	A	124	ASN	0	-0.054	-0.025	22.220	0.345	0.345	0.000	0.000	0.000	0.000
18	A	125	ASN	0	0.010	0.004	16.241	0.269	0.269	0.000	0.000	0.000	0.000
19	A	126	CYS	0	0.005	0.007	16.979	-0.320	-0.320	0.000	0.000	0.000	0.000
20	A	127	GLN	0	-0.001	0.012	13.001	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	128	ASP	-1	-0.888	-0.943	12.064	-20.820	-20.820	0.000	0.000	0.000	0.000
22	A	129	LEU	0	-0.029	-0.024	11.606	-1.302	-1.302	0.000	0.000	0.000	0.000
23	A	130	GLU	-1	-0.899	-0.936	10.003	-24.435	-24.435	0.000	0.000	0.000	0.000
24	A	131	SER	0	-0.084	-0.063	5.667	-3.746	-3.746	0.000	0.000	0.000	0.000
25	A	132	LEU	0	0.021	0.019	7.820	-2.341	-2.341	0.000	0.000	0.000	0.000
26	A	133	LEU	0	0.056	0.032	10.398	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	135	PHE	0	-0.040	-0.009	6.960	-2.030	-2.030	0.000	0.000	0.000	0.000
29	A	136	LEU	0	0.005	0.016	8.210	0.168	0.168	0.000	0.000	0.000	0.000
30	A	137	GLN	0	0.076	0.039	9.214	-0.773	-0.773	0.000	0.000	0.000	0.000
32	A	139	SER	0	-0.092	-0.073	8.543	1.782	1.782	0.000	0.000	0.000	0.000
33	A	140	LYS	1	0.889	0.953	11.510	24.294	24.294	0.000	0.000	0.000	0.000
34	A	141	LYS	1	0.826	0.912	13.887	20.029	20.029	0.000	0.000	0.000	0.000
35	A	142	HIS	0	0.103	0.051	15.635	-0.848	-0.848	0.000	0.000	0.000	0.000
36	A	143	LEU	0	-0.011	-0.012	16.537	0.119	0.119	0.000	0.000	0.000	0.000
37	A	144	THR	0	-0.011	-0.012	18.708	0.154	0.154	0.000	0.000	0.000	0.000
38	A	145	ASP	-1	-0.813	-0.904	19.035	-14.572	-14.572	0.000	0.000	0.000	0.000
39	A	146	ASN	0	-0.033	-0.050	21.764	0.143	0.143	0.000	0.000	0.000	0.000
40	A	147	GLU	-1	-0.808	-0.865	16.797	-17.460	-17.460	0.000	0.000	0.000	0.000
41	A	148	PHE	0	-0.013	-0.005	15.156	-0.328	-0.328	0.000	0.000	0.000	0.000
42	A	149	LYS	1	0.887	0.947	20.300	11.948	11.948	0.000	0.000	0.000	0.000
43	A	150	ASP	-1	-0.820	-0.911	24.035	-11.464	-11.464	0.000	0.000	0.000	0.000
44	A	151	PRO	0	-0.020	-0.006	25.562	0.311	0.311	0.000	0.000	0.000	0.000
45	A	152	GLU	-1	-0.911	-0.942	28.122	-9.328	-9.328	0.000	0.000	0.000	0.000
46	A	153	THR	0	-0.011	-0.021	29.911	0.215	0.215	0.000	0.000	0.000	0.000
47	A	154	GLY	0	0.016	0.017	28.280	0.210	0.210	0.000	0.000	0.000	0.000
48	A	155	LYS	1	0.855	0.931	26.518	10.458	10.458	0.000	0.000	0.000	0.000
49	A	156	THR	0	0.099	0.041	23.628	-0.425	-0.425	0.000	0.000	0.000	0.000
50	A	157	CYS	0	0.019	0.011	19.212	0.405	0.405	0.000	0.000	0.000	0.000
51	A	158	LEU	0	0.077	0.035	22.026	0.119	0.119	0.000	0.000	0.000	0.000
52	A	159	LEU	0	0.006	0.005	24.525	0.291	0.291	0.000	0.000	0.000	0.000
53	A	160	LYS	1	0.844	0.924	23.551	11.823	11.823	0.000	0.000	0.000	0.000
54	A	161	ALA	0	0.033	0.004	23.388	0.185	0.185	0.000	0.000	0.000	0.000
55	A	162	MET	0	-0.033	-0.009	25.266	0.305	0.305	0.000	0.000	0.000	0.000
56	A	163	LEU	0	-0.050	-0.021	28.639	0.394	0.394	0.000	0.000	0.000	0.000
57	A	164	ASN	0	-0.060	-0.014	26.240	0.102	0.102	0.000	0.000	0.000	0.000
58	A	165	LEU	0	0.029	0.024	26.870	-0.379	-0.379	0.000	0.000	0.000	0.000
59	A	166	HIS	0	-0.044	-0.025	26.844	0.322	0.322	0.000	0.000	0.000	0.000
60	A	167	ASP	-1	-0.893	-0.947	30.618	-8.755	-8.755	0.000	0.000	0.000	0.000
61	A	168	GLY	0	-0.007	0.010	33.309	0.059	0.059	0.000	0.000	0.000	0.000
62	A	169	GLN	0	-0.004	-0.017	29.036	-0.041	-0.041	0.000	0.000	0.000	0.000
63	A	170	ASN	0	0.071	0.037	23.556	-0.479	-0.479	0.000	0.000	0.000	0.000
64	A	171	THR	0	0.028	0.002	21.625	0.168	0.168	0.000	0.000	0.000	0.000
65	A	172	THR	0	-0.004	-0.020	19.091	-0.635	-0.635	0.000	0.000	0.000	0.000
66	A	173	ILE	0	-0.004	-0.003	21.093	-0.329	-0.329	0.000	0.000	0.000	0.000
67	A	174	PRO	0	0.004	0.005	22.975	-0.139	-0.139	0.000	0.000	0.000	0.000
68	A	175	LEU	0	0.053	0.044	15.437	-0.240	-0.240	0.000	0.000	0.000	0.000
69	A	176	LEU	0	-0.006	-0.023	17.772	-0.680	-0.680	0.000	0.000	0.000	0.000
70	A	177	LEU	0	-0.022	0.001	19.676	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	178	GLU	-1	-0.932	-0.967	18.374	-14.388	-14.388	0.000	0.000	0.000	0.000
72	A	179	ILE	0	-0.017	-0.015	13.734	-0.461	-0.461	0.000	0.000	0.000	0.000
73	A	180	ALA	0	-0.019	-0.002	16.632	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	181	ARG	1	0.918	0.956	19.507	12.204	12.204	0.000	0.000	0.000	0.000
75	A	182	GLN	0	-0.021	-0.005	15.241	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	183	THR	0	-0.065	-0.040	15.570	-0.972	-0.972	0.000	0.000	0.000	0.000
77	A	184	ASP	-1	-0.890	-0.934	17.514	-13.531	-13.531	0.000	0.000	0.000	0.000
78	A	185	SER	0	-0.046	-0.029	20.162	0.578	0.578	0.000	0.000	0.000	0.000
79	A	186	LEU	0	-0.041	-0.012	22.161	0.269	0.269	0.000	0.000	0.000	0.000
80	A	187	LYS	1	1.007	0.984	23.899	9.767	9.767	0.000	0.000	0.000	0.000
81	A	188	GLU	-1	-0.902	-0.945	25.047	-10.366	-10.366	0.000	0.000	0.000	0.000
82	A	189	LEU	0	-0.042	-0.031	21.207	0.084	0.084	0.000	0.000	0.000	0.000
83	A	190	VAL	0	-0.065	-0.025	25.109	0.160	0.160	0.000	0.000	0.000	0.000
84	A	191	ASN	0	0.045	0.029	27.772	0.359	0.359	0.000	0.000	0.000	0.000
85	A	192	ALA	0	-0.031	0.001	26.840	0.221	0.221	0.000	0.000	0.000	0.000
86	A	193	SER	0	-0.030	-0.020	28.966	0.157	0.157	0.000	0.000	0.000	0.000
87	A	194	TYR	0	-0.067	-0.022	31.099	-0.364	-0.364	0.000	0.000	0.000	0.000
88	A	195	THR	0	-0.046	-0.042	30.910	0.137	0.137	0.000	0.000	0.000	0.000
89	A	196	ASP	-1	-0.791	-0.891	33.677	-8.670	-8.670	0.000	0.000	0.000	0.000
90	A	197	SER	0	0.007	-0.017	35.811	0.030	0.030	0.000	0.000	0.000	0.000
91	A	198	TYR	0	-0.060	-0.007	38.610	0.269	0.269	0.000	0.000	0.000	0.000
92	A	199	TYR	0	0.001	-0.024	35.618	0.240	0.240	0.000	0.000	0.000	0.000
93	A	200	LYS	1	0.922	0.983	36.674	7.764	7.764	0.000	0.000	0.000	0.000
94	A	201	GLY	0	0.026	0.001	35.963	0.222	0.222	0.000	0.000	0.000	0.000
95	A	202	GLN	0	-0.093	-0.051	35.237	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	203	THR	0	0.037	-0.011	32.554	-0.324	-0.324	0.000	0.000	0.000	0.000
97	A	204	ALA	0	0.030	-0.003	29.295	0.124	0.124	0.000	0.000	0.000	0.000
98	A	205	LEU	0	0.042	0.022	31.396	0.056	0.056	0.000	0.000	0.000	0.000
99	A	206	HIS	0	0.008	0.031	34.364	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	207	ILE	0	0.060	0.025	31.956	0.134	0.134	0.000	0.000	0.000	0.000
101	A	208	ALA	0	0.023	0.016	33.229	0.087	0.087	0.000	0.000	0.000	0.000
102	A	209	ILE	0	0.001	0.011	34.934	0.155	0.155	0.000	0.000	0.000	0.000
103	A	210	GLU	-1	-0.881	-0.937	37.660	-7.944	-7.944	0.000	0.000	0.000	0.000
104	A	211	ARG	1	0.841	0.920	34.267	8.616	8.616	0.000	0.000	0.000	0.000
105	A	212	ARG	1	0.843	0.926	37.408	7.002	7.002	0.000	0.000	0.000	0.000
106	A	213	ASN	0	0.005	0.010	33.253	0.139	0.139	0.000	0.000	0.000	0.000
107	A	214	MET	0	0.049	0.013	36.288	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	215	ALA	0	0.029	0.038	33.604	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	216	LEU	0	0.012	0.000	29.495	-0.174	-0.174	0.000	0.000	0.000	0.000
110	A	217	VAL	0	0.004	-0.004	32.447	-0.132	-0.132	0.000	0.000	0.000	0.000
111	A	218	THR	0	-0.021	-0.021	34.696	0.035	0.035	0.000	0.000	0.000	0.000
112	A	219	LEU	0	0.029	0.019	27.078	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	220	LEU	0	0.000	-0.004	29.038	-0.276	-0.276	0.000	0.000	0.000	0.000
114	A	221	VAL	0	-0.031	-0.010	31.253	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	222	GLU	-1	-0.934	-0.962	31.588	-9.165	-9.165	0.000	0.000	0.000	0.000
116	A	223	ASN	0	-0.121	-0.071	26.573	-0.497	-0.497	0.000	0.000	0.000	0.000
117	A	224	GLY	0	-0.022	-0.008	29.375	-0.195	-0.195	0.000	0.000	0.000	0.000
118	A	225	ALA	0	-0.026	-0.022	31.291	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	226	ASP	-1	-0.893	-0.955	32.477	-7.996	-7.996	0.000	0.000	0.000	0.000
120	A	227	VAL	0	-0.019	-0.011	35.504	0.029	0.029	0.000	0.000	0.000	0.000
121	A	228	GLN	0	-0.014	-0.013	38.425	0.168	0.168	0.000	0.000	0.000	0.000
122	A	229	ALA	0	0.028	0.030	36.282	0.107	0.107	0.000	0.000	0.000	0.000
123	A	230	ALA	0	0.007	-0.007	38.347	0.061	0.061	0.000	0.000	0.000	0.000
124	A	231	ALA	0	-0.034	-0.010	38.942	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	232	HIS	0	0.002	-0.005	39.487	0.153	0.153	0.000	0.000	0.000	0.000
126	A	233	GLY	0	0.008	0.007	40.760	0.075	0.075	0.000	0.000	0.000	0.000
127	A	234	ASP	-1	-0.926	-0.979	41.611	-6.938	-6.938	0.000	0.000	0.000	0.000
128	A	235	PHE	0	-0.080	-0.029	40.918	0.177	0.177	0.000	0.000	0.000	0.000
129	A	236	PHE	0	-0.003	-0.004	39.226	0.095	0.095	0.000	0.000	0.000	0.000
130	A	237	LYS	1	0.982	1.005	45.302	6.425	6.425	0.000	0.000	0.000	0.000
131	A	238	LYS	1	0.962	0.960	48.658	5.640	5.640	0.000	0.000	0.000	0.000
132	A	239	THR	0	0.016	0.008	49.533	0.001	0.001	0.000	0.000	0.000	0.000
133	A	240	LYS	1	0.971	0.979	50.294	6.096	6.096	0.000	0.000	0.000	0.000
134	A	241	GLY	0	0.001	-0.011	50.855	0.125	0.125	0.000	0.000	0.000	0.000
135	A	242	ARG	1	0.912	0.975	42.215	7.116	7.116	0.000	0.000	0.000	0.000
136	A	243	PRO	0	0.025	0.019	49.679	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	244	GLY	0	0.050	0.029	51.536	0.001	0.001	0.000	0.000	0.000	0.000
138	A	245	PHE	0	-0.022	-0.023	42.560	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	246	TYR	0	-0.023	-0.033	47.347	0.022	0.022	0.000	0.000	0.000	0.000
140	A	247	PHE	0	0.013	0.010	41.152	0.043	0.043	0.000	0.000	0.000	0.000
141	A	248	GLY	0	0.042	0.017	46.665	-0.036	-0.036	0.000	0.000	0.000	0.000
142	A	249	GLU	-1	-0.822	-0.891	43.755	-6.815	-6.815	0.000	0.000	0.000	0.000
143	A	250	LEU	0	0.028	0.022	42.321	-0.214	-0.214	0.000	0.000	0.000	0.000
144	A	251	PRO	0	0.017	0.006	38.878	0.119	0.119	0.000	0.000	0.000	0.000
145	A	252	LEU	0	0.042	0.029	41.339	0.049	0.049	0.000	0.000	0.000	0.000
146	A	253	SER	0	0.035	0.006	44.544	0.110	0.110	0.000	0.000	0.000	0.000
147	A	254	LEU	0	0.023	0.039	40.137	0.119	0.119	0.000	0.000	0.000	0.000
148	A	255	ALA	0	0.012	0.028	43.055	0.050	0.050	0.000	0.000	0.000	0.000
149	A	256	ALA	0	0.039	0.007	44.696	0.092	0.092	0.000	0.000	0.000	0.000
150	A	257	CYS	0	-0.016	-0.016	47.589	0.119	0.119	0.000	0.000	0.000	0.000
151	A	258	THR	0	-0.066	-0.040	43.480	0.028	0.028	0.000	0.000	0.000	0.000
152	A	259	ASN	0	0.013	0.004	46.723	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	260	GLN	0	-0.034	-0.032	41.731	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	261	LEU	0	0.055	0.021	45.939	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	262	GLY	0	0.003	0.001	45.259	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	263	ILE	0	0.037	0.019	40.204	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	264	VAL	0	0.003	0.006	43.107	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	265	LYS	1	0.888	0.936	45.855	6.107	6.107	0.000	0.000	0.000	0.000
159	A	266	PHE	0	0.003	0.015	36.944	0.038	0.038	0.000	0.000	0.000	0.000
160	A	267	LEU	0	0.013	-0.010	39.213	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	268	LEU	0	0.004	-0.004	42.275	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	269	GLN	0	-0.011	0.009	44.370	0.270	0.270	0.000	0.000	0.000	0.000
163	A	270	ASN	0	-0.015	0.006	39.107	-0.157	-0.157	0.000	0.000	0.000	0.000
164	A	271	SER	0	-0.010	-0.019	39.058	0.064	0.064	0.000	0.000	0.000	0.000
165	A	272	TRP	0	-0.022	0.003	33.417	-0.118	-0.118	0.000	0.000	0.000	0.000
166	A	273	GLN	0	-0.011	-0.019	36.917	-0.199	-0.199	0.000	0.000	0.000	0.000
167	A	274	THR	0	-0.013	0.020	39.251	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	275	ALA	0	-0.007	-0.019	42.748	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	276	ASP	-1	-0.845	-0.900	43.663	-6.343	-6.343	0.000	0.000	0.000	0.000
170	A	277	ILE	0	-0.021	-0.028	46.490	-0.035	-0.035	0.000	0.000	0.000	0.000
171	A	278	SER	0	-0.103	-0.066	49.420	0.122	0.122	0.000	0.000	0.000	0.000
172	A	279	ALA	0	-0.006	0.007	46.426	0.051	0.051	0.000	0.000	0.000	0.000
173	A	280	ARG	1	0.785	0.881	48.085	5.935	5.935	0.000	0.000	0.000	0.000
174	A	281	ASP	-1	-0.718	-0.825	46.874	-6.435	-6.435	0.000	0.000	0.000	0.000
175	A	282	SER	0	-0.073	-0.068	46.493	0.136	0.136	0.000	0.000	0.000	0.000
176	A	283	VAL	0	-0.049	-0.020	48.316	0.129	0.129	0.000	0.000	0.000	0.000
177	A	284	GLY	0	-0.027	-0.021	51.005	0.157	0.157	0.000	0.000	0.000	0.000
178	A	285	ASN	0	-0.002	-0.007	52.003	0.214	0.214	0.000	0.000	0.000	0.000
179	A	286	THR	0	0.081	0.019	50.997	-0.127	-0.127	0.000	0.000	0.000	0.000
180	A	287	VAL	0	0.044	0.007	48.633	0.011	0.011	0.000	0.000	0.000	0.000
181	A	288	LEU	0	0.030	0.024	51.152	0.000	0.000	0.000	0.000	0.000	0.000
182	A	289	HIS	0	-0.036	-0.002	54.230	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	290	ALA	0	0.009	0.004	50.419	0.034	0.034	0.000	0.000	0.000	0.000
184	A	291	LEU	0	-0.003	-0.004	51.889	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	292	VAL	0	-0.006	0.017	54.073	0.062	0.062	0.000	0.000	0.000	0.000
186	A	293	GLU	-1	-0.950	-0.982	53.589	-5.600	-5.600	0.000	0.000	0.000	0.000
187	A	294	VAL	0	-0.049	-0.030	50.632	0.016	0.016	0.000	0.000	0.000	0.000
188	A	295	ALA	0	0.022	0.022	53.758	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	296	ASP	-1	-0.807	-0.892	56.524	-5.495	-5.495	0.000	0.000	0.000	0.000
190	A	297	ASN	0	-0.058	-0.042	58.850	0.100	0.100	0.000	0.000	0.000	0.000
191	A	298	THR	0	-0.030	-0.026	58.815	0.081	0.081	0.000	0.000	0.000	0.000
192	A	299	ALA	0	0.018	0.011	60.933	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	300	ASP	-1	-0.889	-0.953	57.037	-5.375	-5.375	0.000	0.000	0.000	0.000
194	A	301	ASN	0	-0.016	0.003	55.474	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	302	THR	0	0.055	0.010	57.147	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	303	LYS	1	0.938	0.985	58.993	5.255	5.255	0.000	0.000	0.000	0.000
197	A	304	PHE	0	-0.012	0.000	51.527	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	305	VAL	0	0.032	0.033	54.853	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	306	THR	0	-0.004	-0.008	56.165	0.009	0.009	0.000	0.000	0.000	0.000
200	A	307	SER	0	-0.092	-0.049	55.550	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	308	MET	0	-0.039	-0.005	48.745	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	309	TYR	0	-0.041	-0.047	54.162	-0.092	-0.092	0.000	0.000	0.000	0.000
203	A	310	ASN	0	0.023	0.012	56.610	0.082	0.082	0.000	0.000	0.000	0.000
204	A	311	GLU	-1	-0.867	-0.942	52.415	-5.807	-5.807	0.000	0.000	0.000	0.000
205	A	312	ILE	0	-0.014	-0.016	49.893	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	313	LEU	0	0.026	0.018	53.545	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	314	MET	0	-0.014	0.002	56.032	0.055	0.055	0.000	0.000	0.000	0.000
208	A	315	LEU	0	-0.074	-0.047	49.273	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	316	GLY	0	0.030	0.007	53.255	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	317	ALA	0	0.031	0.018	54.402	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	318	LYS	1	0.855	0.932	51.325	6.036	6.036	0.000	0.000	0.000	0.000
212	A	319	LEU	0	-0.082	-0.042	48.873	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	320	HIS	0	-0.017	-0.008	49.545	0.046	0.046	0.000	0.000	0.000	0.000
214	A	321	PRO	0	0.044	0.022	54.942	0.048	0.048	0.000	0.000	0.000	0.000
215	A	322	THR	0	0.000	0.008	57.490	0.071	0.071	0.000	0.000	0.000	0.000
216	A	323	LEU	0	-0.070	-0.030	54.411	0.035	0.035	0.000	0.000	0.000	0.000
217	A	324	LYS	1	0.927	0.964	57.751	4.858	4.858	0.000	0.000	0.000	0.000
218	A	325	LEU	0	-0.011	-0.022	53.780	0.000	0.000	0.000	0.000	0.000	0.000
219	A	326	GLU	-1	-0.796	-0.885	57.569	-5.174	-5.174	0.000	0.000	0.000	0.000
220	A	327	GLU	-1	-0.850	-0.924	60.674	-4.849	-4.849	0.000	0.000	0.000	0.000
221	A	328	LEU	0	-0.037	0.000	54.929	0.003	0.003	0.000	0.000	0.000	0.000
222	A	329	THR	0	0.028	0.012	58.858	0.003	0.003	0.000	0.000	0.000	0.000
223	A	330	ASN	0	0.003	-0.001	55.752	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	331	LYS	1	0.872	0.905	50.431	6.256	6.256	0.000	0.000	0.000	0.000
225	A	332	LYS	1	0.897	0.954	57.009	5.487	5.487	0.000	0.000	0.000	0.000
226	A	333	GLY	0	0.033	0.029	60.114	0.090	0.090	0.000	0.000	0.000	0.000
227	A	334	MET	0	-0.037	-0.013	60.411	0.051	0.051	0.000	0.000	0.000	0.000
228	A	335	THR	0	0.111	0.070	59.897	-0.112	-0.112	0.000	0.000	0.000	0.000
229	A	336	PRO	0	0.015	0.001	57.814	0.016	0.016	0.000	0.000	0.000	0.000
230	A	337	LEU	0	0.084	0.050	60.070	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	338	ALA	0	0.011	0.006	63.620	0.046	0.046	0.000	0.000	0.000	0.000
232	A	339	LEU	0	-0.045	-0.020	57.134	0.028	0.028	0.000	0.000	0.000	0.000
233	A	340	ALA	0	0.031	0.024	61.565	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	341	ALA	0	-0.002	0.004	62.831	0.037	0.037	0.000	0.000	0.000	0.000
235	A	342	GLY	0	-0.043	-0.015	64.452	0.040	0.040	0.000	0.000	0.000	0.000
236	A	343	THR	0	-0.100	-0.070	59.306	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	344	GLY	0	0.028	0.023	62.457	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	345	LYS	1	0.766	0.889	57.673	5.447	5.447	0.000	0.000	0.000	0.000
239	A	346	ILE	0	0.050	0.018	63.262	0.013	0.013	0.000	0.000	0.000	0.000
240	A	347	GLY	0	0.015	0.009	64.684	0.038	0.038	0.000	0.000	0.000	0.000
241	A	348	VAL	0	0.003	-0.005	59.735	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	349	LEU	0	0.027	0.012	62.859	0.004	0.004	0.000	0.000	0.000	0.000
243	A	350	ALA	0	-0.015	-0.008	65.674	0.040	0.040	0.000	0.000	0.000	0.000
244	A	351	TYR	0	0.007	-0.001	61.167	0.009	0.009	0.000	0.000	0.000	0.000
245	A	352	ILE	0	-0.003	0.000	61.177	0.001	0.001	0.000	0.000	0.000	0.000
246	A	353	LEU	0	0.024	0.013	64.810	0.033	0.033	0.000	0.000	0.000	0.000
247	A	354	GLN	0	-0.062	-0.035	67.681	0.084	0.084	0.000	0.000	0.000	0.000
248	A	355	ARG	1	0.779	0.868	60.412	5.104	5.104	0.000	0.000	0.000	0.000
249	A	356	GLU	-1	-0.850	-0.937	66.288	-4.723	-4.723	0.000	0.000	0.000	0.000
250	A	357	ILE	0	-0.072	-0.028	68.196	0.064	0.064	0.000	0.000	0.000	0.000
251	A	358	GLN	0	-0.076	-0.035	68.663	0.024	0.024	0.000	0.000	0.000	0.000
252	A	359	GLU	-1	-0.858	-0.906	64.077	-4.967	-4.967	0.000	0.000	0.000	0.000
253	A	360	PRO	0	-0.095	-0.050	67.090	0.062	0.062	0.000	0.000	0.000	0.000
254	A	361	GLU	-2	-1.921	-1.942	68.179	-9.020	-9.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:THR)