FMO DATABASE

FMODB ID: M8QVZ

Calculation Name: 6EPC-1-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6EPC

Chain ID: 1

ChEMBL ID:

UniProt ID: P62193

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-04

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2160136.438465
FMO2-HF: Nuclear repulsion	2082186.326631
FMO2-HF: Total energy	-77950.111834
FMO2-MP2: Total energy	-78170.941875

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:34:THR)

Summations of interaction energy for fragment #1(A:34: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.
-170.91	-159.285	17.758	-12.609	-16.773	-0.135

Interaction energy analysis for fragmet #1(A:34:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.777 / q_NPA : 0.899

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	36	ILE	0	-0.035	-0.012	3.594	-7.028	-5.445	-0.014	-0.871	-0.698	-0.001
21	A	54	THR	0	0.003	-0.009	2.247	-4.349	-4.573	1.554	-0.347	-0.983	0.001
22	A	55	THR	0	-0.022	-0.022	2.440	-5.817	-3.067	1.709	-1.898	-2.561	-0.018
23	A	56	GLY	0	0.047	0.021	2.360	-16.232	-12.786	2.658	-2.888	-3.215	-0.038
24	A	57	SER	0	-0.024	-0.027	4.877	-4.277	-4.162	-0.001	-0.005	-0.108	0.000
28	A	61	ASN	0	-0.005	0.005	4.708	4.763	4.819	-0.001	-0.004	-0.050	0.000
48	A	81	SER	0	-0.033	-0.035	3.139	-3.517	-3.038	0.055	-0.125	-0.409	-0.001
49	A	82	ALA	0	0.001	0.006	2.228	-17.431	-15.734	5.697	-3.268	-4.127	-0.037
50	A	83	ALA	0	0.052	0.020	2.276	8.199	8.342	0.536	0.212	-0.891	-0.003
51	A	84	ASP	-1	-0.908	-0.953	4.349	-22.137	-22.083	0.000	-0.031	-0.023	0.000
130	A	163	SER	0	-0.010	-0.008	3.852	-2.081	-1.918	0.000	-0.033	-0.131	0.000
131	A	164	GLY	0	-0.015	0.002	2.760	3.383	3.914	0.079	-0.195	-0.415	-0.001
132	A	165	SER	0	0.000	-0.020	3.656	3.877	4.087	0.003	-0.043	-0.170	-0.001
170	A	203	SER	0	-0.099	-0.076	2.099	-30.842	-30.364	5.483	-3.006	-2.955	-0.035
171	A	204	GLY	0	0.036	0.035	3.532	-2.377	-2.233	0.000	-0.107	-0.037	-0.001
4	A	37	MET	0	-0.013	0.010	6.498	3.572	3.572	0.000	0.000	0.000	0.000
5	A	38	ALA	0	0.037	0.025	9.273	0.104	0.104	0.000	0.000	0.000	0.000
6	A	39	VAL	0	-0.047	-0.010	12.821	0.604	0.604	0.000	0.000	0.000	0.000
7	A	40	GLN	0	-0.020	-0.014	15.729	0.163	0.163	0.000	0.000	0.000	0.000
8	A	41	PHE	0	-0.020	-0.004	19.253	0.171	0.171	0.000	0.000	0.000	0.000
9	A	42	ASP	-1	-0.824	-0.924	22.248	-11.743	-11.743	0.000	0.000	0.000	0.000
10	A	43	GLY	0	-0.035	-0.020	25.420	0.133	0.133	0.000	0.000	0.000	0.000
11	A	44	GLY	0	0.004	0.011	28.478	0.378	0.378	0.000	0.000	0.000	0.000
12	A	45	VAL	0	0.030	0.006	25.135	0.172	0.172	0.000	0.000	0.000	0.000
13	A	46	VAL	0	-0.037	-0.002	20.111	-0.311	-0.311	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.005	0.002	20.368	0.222	0.222	0.000	0.000	0.000	0.000
15	A	48	GLY	0	0.001	-0.004	16.263	-0.494	-0.494	0.000	0.000	0.000	0.000
16	A	49	ALA	0	-0.034	-0.010	13.933	0.818	0.818	0.000	0.000	0.000	0.000
17	A	50	ASP	-1	-0.801	-0.929	10.068	-28.794	-28.794	0.000	0.000	0.000	0.000
18	A	51	SER	0	-0.015	-0.019	6.815	0.060	0.060	0.000	0.000	0.000	0.000
19	A	52	ARG	1	0.884	0.928	9.237	29.194	29.194	0.000	0.000	0.000	0.000
20	A	53	THR	0	-0.118	-0.066	6.262	2.267	2.267	0.000	0.000	0.000	0.000
25	A	58	TYR	0	-0.011	-0.002	7.551	1.673	1.673	0.000	0.000	0.000	0.000
26	A	59	ILE	0	0.008	0.015	8.242	-0.789	-0.789	0.000	0.000	0.000	0.000
27	A	60	ALA	0	0.019	0.002	6.564	-4.305	-4.305	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.848	0.919	6.351	35.854	35.854	0.000	0.000	0.000	0.000
30	A	63	VAL	0	0.047	0.026	8.285	-3.110	-3.110	0.000	0.000	0.000	0.000
31	A	64	THR	0	-0.011	-0.001	10.921	1.814	1.814	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.768	-0.841	6.591	-38.529	-38.529	0.000	0.000	0.000	0.000
33	A	66	LYS	1	0.962	0.969	10.089	19.452	19.452	0.000	0.000	0.000	0.000
34	A	67	LEU	0	-0.097	-0.029	6.706	-0.272	-0.272	0.000	0.000	0.000	0.000
35	A	68	THR	0	0.023	0.004	10.758	0.555	0.555	0.000	0.000	0.000	0.000
36	A	69	PRO	0	-0.026	-0.003	11.262	1.125	1.125	0.000	0.000	0.000	0.000
37	A	70	ILE	0	0.012	0.009	14.265	0.010	0.010	0.000	0.000	0.000	0.000
38	A	71	HIS	0	-0.008	-0.018	17.986	-0.379	-0.379	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.797	-0.909	20.149	-11.166	-11.166	0.000	0.000	0.000	0.000
40	A	73	HIS	0	-0.023	-0.013	21.880	-0.589	-0.589	0.000	0.000	0.000	0.000
41	A	74	ILE	0	-0.025	0.008	24.188	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.027	-0.023	18.131	-0.580	-0.580	0.000	0.000	0.000	0.000
43	A	76	CYS	0	-0.034	-0.023	16.699	0.053	0.053	0.000	0.000	0.000	0.000
44	A	77	CYS	0	-0.076	-0.034	12.873	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	78	ARG	1	0.909	0.960	10.395	19.242	19.242	0.000	0.000	0.000	0.000
46	A	79	SER	0	0.013	-0.005	7.270	0.498	0.498	0.000	0.000	0.000	0.000
47	A	80	GLY	0	0.024	0.006	6.092	-2.609	-2.609	0.000	0.000	0.000	0.000
52	A	85	THR	0	0.024	0.005	6.456	2.322	2.322	0.000	0.000	0.000	0.000
53	A	86	GLN	0	0.037	0.016	7.038	-0.234	-0.234	0.000	0.000	0.000	0.000
54	A	87	ALA	0	0.032	0.014	8.258	2.371	2.371	0.000	0.000	0.000	0.000
55	A	88	VAL	0	-0.003	-0.004	10.167	2.075	2.075	0.000	0.000	0.000	0.000
56	A	89	ALA	0	0.040	0.009	11.955	1.498	1.498	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.801	-0.893	12.067	-20.226	-20.226	0.000	0.000	0.000	0.000
58	A	91	ALA	0	0.006	0.002	14.224	1.135	1.135	0.000	0.000	0.000	0.000
59	A	92	VAL	0	-0.022	-0.018	16.186	0.929	0.929	0.000	0.000	0.000	0.000
60	A	93	THR	0	-0.033	-0.015	17.083	0.772	0.772	0.000	0.000	0.000	0.000
61	A	94	TYR	0	0.040	0.018	15.380	0.327	0.327	0.000	0.000	0.000	0.000
62	A	95	GLN	0	-0.055	-0.009	19.940	0.343	0.343	0.000	0.000	0.000	0.000
63	A	96	LEU	0	0.000	0.005	22.368	0.560	0.560	0.000	0.000	0.000	0.000
64	A	97	GLY	0	0.023	0.015	22.716	0.479	0.479	0.000	0.000	0.000	0.000
65	A	98	PHE	0	-0.017	-0.020	19.987	0.320	0.320	0.000	0.000	0.000	0.000
66	A	99	HIS	0	0.047	0.029	25.151	0.301	0.301	0.000	0.000	0.000	0.000
67	A	100	SER	0	-0.050	-0.045	27.109	0.441	0.441	0.000	0.000	0.000	0.000
68	A	101	ILE	0	-0.033	-0.025	25.726	0.262	0.262	0.000	0.000	0.000	0.000
69	A	102	GLU	-1	-0.969	-0.970	29.138	-9.784	-9.784	0.000	0.000	0.000	0.000
70	A	103	LEU	0	-0.073	-0.030	31.479	0.340	0.340	0.000	0.000	0.000	0.000
71	A	104	ASN	0	-0.083	-0.055	31.031	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	105	GLU	-1	-0.919	-0.938	33.855	-7.581	-7.581	0.000	0.000	0.000	0.000
73	A	106	PRO	0	-0.076	-0.033	33.248	-0.137	-0.137	0.000	0.000	0.000	0.000
74	A	107	PRO	0	0.030	0.018	27.839	-0.114	-0.114	0.000	0.000	0.000	0.000
75	A	108	LEU	0	0.018	0.006	25.440	0.091	0.091	0.000	0.000	0.000	0.000
76	A	109	VAL	0	-0.056	-0.001	27.303	-0.167	-0.167	0.000	0.000	0.000	0.000
77	A	110	HIS	0	0.018	-0.009	20.121	-0.489	-0.489	0.000	0.000	0.000	0.000
78	A	111	THR	0	-0.019	0.001	23.293	-0.655	-0.655	0.000	0.000	0.000	0.000
79	A	112	ALA	0	0.068	0.037	24.458	-0.321	-0.321	0.000	0.000	0.000	0.000
80	A	113	ALA	0	0.033	0.027	20.920	-0.224	-0.224	0.000	0.000	0.000	0.000
81	A	114	SER	0	-0.076	-0.050	19.774	-0.575	-0.575	0.000	0.000	0.000	0.000
82	A	115	LEU	0	0.050	0.010	20.306	-0.470	-0.470	0.000	0.000	0.000	0.000
83	A	116	PHE	0	-0.009	-0.009	21.130	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	117	LYS	1	0.770	0.894	14.816	17.629	17.629	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.911	-0.978	17.493	-13.717	-13.717	0.000	0.000	0.000	0.000
86	A	119	MET	0	0.025	0.030	19.499	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	120	CYS	0	-0.043	-0.014	16.013	0.019	0.019	0.000	0.000	0.000	0.000
88	A	121	TYR	0	-0.050	-0.034	10.865	-0.609	-0.609	0.000	0.000	0.000	0.000
89	A	122	ARG	1	0.935	0.968	16.523	13.067	13.067	0.000	0.000	0.000	0.000
90	A	123	TYR	0	-0.078	-0.039	19.381	0.466	0.466	0.000	0.000	0.000	0.000
91	A	124	ARG	1	0.947	0.979	15.266	16.123	16.123	0.000	0.000	0.000	0.000
92	A	125	GLU	-1	-0.867	-0.935	14.590	-15.916	-15.916	0.000	0.000	0.000	0.000
93	A	126	ASP	-1	-0.924	-0.962	14.495	-16.903	-16.903	0.000	0.000	0.000	0.000
94	A	127	LEU	0	-0.067	-0.031	12.860	-0.784	-0.784	0.000	0.000	0.000	0.000
95	A	128	MET	0	-0.096	-0.044	10.089	-1.628	-1.628	0.000	0.000	0.000	0.000
96	A	129	ALA	0	0.060	0.037	9.263	1.261	1.261	0.000	0.000	0.000	0.000
97	A	130	GLY	0	-0.028	0.004	7.313	-1.328	-1.328	0.000	0.000	0.000	0.000
98	A	131	ILE	0	-0.083	-0.066	7.591	2.124	2.124	0.000	0.000	0.000	0.000
99	A	132	ILE	0	0.012	0.016	8.877	-2.004	-2.004	0.000	0.000	0.000	0.000
100	A	133	ILE	0	-0.024	-0.004	8.836	0.689	0.689	0.000	0.000	0.000	0.000
101	A	134	ALA	0	0.010	0.004	12.842	0.300	0.300	0.000	0.000	0.000	0.000
102	A	135	GLY	0	0.041	-0.006	16.415	0.466	0.466	0.000	0.000	0.000	0.000
103	A	136	TRP	0	-0.071	-0.045	17.976	-0.736	-0.736	0.000	0.000	0.000	0.000
104	A	137	ASP	-1	-0.780	-0.877	21.847	-11.551	-11.551	0.000	0.000	0.000	0.000
105	A	138	PRO	0	-0.079	-0.027	25.607	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	139	GLN	0	0.069	0.010	27.551	0.309	0.309	0.000	0.000	0.000	0.000
107	A	140	GLU	-1	-0.935	-0.982	30.404	-9.904	-9.904	0.000	0.000	0.000	0.000
108	A	141	GLY	0	-0.004	-0.008	31.250	0.186	0.186	0.000	0.000	0.000	0.000
109	A	142	GLY	0	-0.007	0.008	28.611	0.044	0.044	0.000	0.000	0.000	0.000
110	A	143	GLN	0	-0.074	-0.048	26.918	-0.355	-0.355	0.000	0.000	0.000	0.000
111	A	144	VAL	0	-0.010	-0.015	22.388	0.167	0.167	0.000	0.000	0.000	0.000
112	A	145	TYR	0	0.060	0.042	14.803	-0.629	-0.629	0.000	0.000	0.000	0.000
113	A	146	SER	0	-0.055	-0.043	18.637	0.754	0.754	0.000	0.000	0.000	0.000
114	A	147	VAL	0	0.032	0.007	14.120	-0.754	-0.754	0.000	0.000	0.000	0.000
115	A	148	PRO	0	0.002	0.004	15.053	0.597	0.597	0.000	0.000	0.000	0.000
116	A	149	MET	0	-0.004	0.010	11.712	-1.881	-1.881	0.000	0.000	0.000	0.000
117	A	150	GLY	0	0.049	0.017	11.973	0.882	0.882	0.000	0.000	0.000	0.000
118	A	151	GLY	0	-0.028	-0.018	12.947	0.439	0.439	0.000	0.000	0.000	0.000
119	A	152	MET	0	-0.048	0.000	16.150	1.374	1.374	0.000	0.000	0.000	0.000
120	A	153	MET	0	0.009	0.003	17.951	0.879	0.879	0.000	0.000	0.000	0.000
121	A	154	VAL	0	0.030	0.025	18.566	-0.830	-0.830	0.000	0.000	0.000	0.000
122	A	155	ARG	1	0.890	0.938	20.079	13.158	13.158	0.000	0.000	0.000	0.000
123	A	156	GLN	0	0.038	0.033	20.468	-0.521	-0.521	0.000	0.000	0.000	0.000
124	A	157	SER	0	-0.016	-0.025	19.540	0.684	0.684	0.000	0.000	0.000	0.000
125	A	158	PHE	0	0.012	0.008	21.144	-0.213	-0.213	0.000	0.000	0.000	0.000
126	A	159	ALA	0	0.053	0.022	18.263	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	160	ILE	0	-0.032	-0.007	12.565	0.259	0.259	0.000	0.000	0.000	0.000
128	A	161	GLY	0	0.057	0.040	12.065	-0.395	-0.395	0.000	0.000	0.000	0.000
129	A	162	GLY	0	-0.008	-0.022	9.233	0.922	0.922	0.000	0.000	0.000	0.000
133	A	166	SER	0	0.030	-0.007	6.392	3.687	3.687	0.000	0.000	0.000	0.000
134	A	167	TYR	0	0.004	0.005	6.032	1.497	1.497	0.000	0.000	0.000	0.000
135	A	168	ILE	0	-0.022	0.001	8.359	2.549	2.549	0.000	0.000	0.000	0.000
136	A	169	TYR	0	0.032	0.002	10.910	2.483	2.483	0.000	0.000	0.000	0.000
137	A	170	GLY	0	0.046	0.035	12.460	1.276	1.276	0.000	0.000	0.000	0.000
138	A	171	TYR	0	-0.019	-0.007	13.463	1.011	1.011	0.000	0.000	0.000	0.000
139	A	172	VAL	0	-0.026	0.001	16.235	1.123	1.123	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.819	-0.932	14.323	-19.512	-19.512	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.013	-0.008	17.178	1.013	1.013	0.000	0.000	0.000	0.000
142	A	175	THR	0	-0.043	-0.034	19.797	1.044	1.044	0.000	0.000	0.000	0.000
143	A	176	TYR	0	-0.050	-0.014	19.810	0.632	0.632	0.000	0.000	0.000	0.000
144	A	177	ARG	1	0.866	0.947	21.047	13.912	13.912	0.000	0.000	0.000	0.000
145	A	178	GLU	-1	-0.891	-0.941	23.725	-10.163	-10.163	0.000	0.000	0.000	0.000
146	A	179	GLY	0	-0.078	-0.048	26.662	-0.321	-0.321	0.000	0.000	0.000	0.000
147	A	180	MET	0	-0.010	-0.006	27.696	0.431	0.431	0.000	0.000	0.000	0.000
148	A	181	THR	0	-0.005	-0.002	26.235	0.257	0.257	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.922	0.962	28.277	10.188	10.188	0.000	0.000	0.000	0.000
150	A	183	ASP	-1	-0.797	-0.895	26.778	-10.833	-10.833	0.000	0.000	0.000	0.000
151	A	184	GLU	-1	-0.959	-0.972	26.352	-10.695	-10.695	0.000	0.000	0.000	0.000
152	A	185	CYS	0	-0.035	-0.025	26.716	-0.466	-0.466	0.000	0.000	0.000	0.000
153	A	186	LEU	0	-0.010	0.002	21.585	-0.575	-0.575	0.000	0.000	0.000	0.000
154	A	187	GLN	0	0.028	0.016	22.054	-1.342	-1.342	0.000	0.000	0.000	0.000
155	A	188	PHE	0	-0.012	0.001	21.706	-0.725	-0.725	0.000	0.000	0.000	0.000
156	A	189	THR	0	0.000	-0.012	21.221	-0.755	-0.755	0.000	0.000	0.000	0.000
157	A	190	ALA	0	0.032	0.015	17.943	-0.840	-0.840	0.000	0.000	0.000	0.000
158	A	191	ASN	0	-0.069	-0.045	16.926	-0.638	-0.638	0.000	0.000	0.000	0.000
159	A	192	ALA	0	-0.015	-0.008	17.534	-0.769	-0.769	0.000	0.000	0.000	0.000
160	A	193	LEU	0	-0.002	-0.001	14.368	-0.622	-0.622	0.000	0.000	0.000	0.000
161	A	194	ALA	0	0.022	0.015	12.806	-1.424	-1.424	0.000	0.000	0.000	0.000
162	A	195	LEU	0	0.011	0.002	12.587	-1.533	-1.533	0.000	0.000	0.000	0.000
163	A	196	ALA	0	-0.061	-0.019	14.340	-0.400	-0.400	0.000	0.000	0.000	0.000
164	A	197	MET	0	-0.004	0.015	9.662	-1.179	-1.179	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.859	-0.943	9.397	-31.027	-31.027	0.000	0.000	0.000	0.000
166	A	199	ARG	1	0.742	0.872	10.499	19.221	19.221	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.819	-0.892	12.004	-20.258	-20.258	0.000	0.000	0.000	0.000
168	A	201	GLY	0	0.008	0.015	7.761	-0.217	-0.217	0.000	0.000	0.000	0.000
169	A	202	SER	0	0.020	0.015	6.445	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	205	GLY	0	-0.117	-0.069	6.772	-0.232	-0.232	0.000	0.000	0.000	0.000
173	A	206	VAL	0	0.011	-0.005	9.836	1.598	1.598	0.000	0.000	0.000	0.000
174	A	207	ILE	0	-0.063	-0.014	13.074	1.107	1.107	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.949	0.970	13.446	14.874	14.874	0.000	0.000	0.000	0.000
176	A	209	LEU	0	-0.043	-0.009	12.807	1.901	1.901	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.027	0.012	14.942	-0.892	-0.892	0.000	0.000	0.000	0.000
178	A	211	ALA	0	-0.020	-0.022	17.100	0.503	0.503	0.000	0.000	0.000	0.000
179	A	212	ILE	0	0.006	0.001	18.799	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	213	GLN	0	0.011	-0.004	21.495	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.022	-0.020	23.228	0.439	0.439	0.000	0.000	0.000	0.000
182	A	215	SER	0	0.058	0.028	26.880	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	216	GLY	0	-0.044	-0.001	29.354	0.210	0.210	0.000	0.000	0.000	0.000
184	A	217	VAL	0	0.036	0.004	25.207	0.113	0.113	0.000	0.000	0.000	0.000
185	A	218	GLU	-1	-0.782	-0.870	18.112	-16.427	-16.427	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.816	0.904	22.657	12.159	12.159	0.000	0.000	0.000	0.000
187	A	220	GLN	0	0.046	0.028	14.916	0.010	0.010	0.000	0.000	0.000	0.000
188	A	221	VAL	0	-0.006	-0.006	19.665	0.670	0.670	0.000	0.000	0.000	0.000
189	A	222	LEU	0	0.012	0.014	17.090	-0.834	-0.834	0.000	0.000	0.000	0.000
190	A	223	LEU	0	-0.018	0.001	19.056	0.951	0.951	0.000	0.000	0.000	0.000
191	A	224	GLY	0	0.022	0.011	18.908	-0.813	-0.813	0.000	0.000	0.000	0.000
192	A	225	ASP	-1	-0.800	-0.920	17.070	-17.210	-17.210	0.000	0.000	0.000	0.000
193	A	226	GLN	0	0.000	-0.021	18.935	0.141	0.141	0.000	0.000	0.000	0.000
194	A	227	ILE	0	0.007	0.011	20.919	0.391	0.391	0.000	0.000	0.000	0.000
195	A	228	PRO	0	-0.057	0.000	20.751	0.484	0.484	0.000	0.000	0.000	0.000
196	A	229	LYS	1	0.889	0.939	21.801	13.058	13.058	0.000	0.000	0.000	0.000
197	A	230	VAL	0	0.079	0.049	16.992	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	231	THR	0	0.045	0.008	16.858	0.976	0.976	0.000	0.000	0.000	0.000
199	A	232	ILE	0	-0.045	-0.022	19.395	-0.149	-0.149	0.000	0.000	0.000	0.000
200	A	233	SER	0	0.019	0.006	18.523	-1.034	-1.034	0.000	0.000	0.000	0.000
201	A	234	THR	0	-0.071	-0.061	19.713	0.718	0.718	0.000	0.000	0.000	0.000
202	A	235	LEU	-1	-0.883	-0.902	22.008	-13.288	-13.288	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:THR)