FMO DATABASE

FMODB ID: LGZR9

Calculation Name: 3E7Q-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E7Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q9HUI1

Base Structure: X-ray

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2197489.946446
FMO2-HF: Nuclear repulsion	2117752.837775
FMO2-HF: Total energy	-79737.108672
FMO2-MP2: Total energy	-79972.073205

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:1:MET)

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

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.
-7.835	-1.973	-0.023	-2.742	-3.096	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / 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	3	GLN	0	0.139	0.090	3.729	1.056	6.306	-0.037	-2.597	-2.616	-0.011
4	A	4	GLU	-1	-0.826	-0.885	4.068	-26.549	-26.017	0.015	-0.087	-0.460	0.000
46	A	46	VAL	0	-0.102	-0.062	4.132	-11.931	-11.851	-0.001	-0.058	-0.020	0.000
5	A	5	VAL	0	0.003	-0.025	5.923	3.486	3.486	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.909	0.964	7.656	31.042	31.042	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.021	-0.002	8.923	1.812	1.812	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.060	-0.025	7.873	2.856	2.856	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.884	0.934	7.698	28.156	28.156	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.033	0.005	12.114	1.075	1.075	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.830	-0.920	14.914	-14.833	-14.833	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.024	-0.035	17.795	-0.560	-0.560	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.791	-0.879	19.127	-13.444	-13.444	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.008	0.002	16.981	-0.792	-0.792	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.830	0.923	13.714	17.933	17.933	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.894	0.945	15.704	12.455	12.455	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.011	0.003	18.127	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.012	0.003	10.184	-0.345	-0.345	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.001	-0.017	13.419	-0.808	-0.808	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.015	0.031	15.526	0.317	0.317	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.902	-0.950	14.295	-20.008	-20.008	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.001	-0.004	12.713	0.124	0.124	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.019	-0.037	14.512	0.206	0.206	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.001	0.004	17.726	0.547	0.547	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.019	0.019	15.334	0.492	0.492	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.107	-0.038	15.872	0.493	0.493	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.008	-0.012	17.457	0.526	0.526	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.839	0.919	20.182	13.667	13.667	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.791	0.885	14.360	19.826	19.826	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.020	-0.015	16.091	0.970	0.970	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.091	0.057	21.498	0.527	0.527	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.064	0.018	23.099	-0.585	-0.585	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.020	0.007	24.579	-0.624	-0.624	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.035	0.023	23.156	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.044	0.034	19.694	-0.838	-0.838	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.006	-0.015	17.859	0.221	0.221	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.126	0.059	16.478	-0.818	-0.818	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.959	0.965	12.101	20.606	20.606	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.791	0.900	12.414	13.928	13.928	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.075	0.038	13.245	-1.028	-1.028	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.058	-0.017	9.931	-0.668	-0.668	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.021	-0.007	8.684	-3.492	-3.492	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.795	-0.867	8.816	-23.820	-23.820	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.003	0.006	9.587	-0.613	-0.613	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.021	0.005	5.614	-1.782	-1.782	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.003	-0.003	6.294	3.576	3.576	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.041	-0.012	8.353	1.606	1.606	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.030	0.001	11.742	1.651	1.651	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	-0.010	8.809	1.070	1.070	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.040	0.005	11.301	0.953	0.953	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.004	-0.010	14.578	0.956	0.956	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.024	0.005	15.188	0.456	0.456	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.011	-0.012	16.157	0.896	0.896	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.015	-0.020	18.188	0.350	0.350	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.922	-0.929	20.207	-12.274	-12.274	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.046	0.008	20.882	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.787	0.884	20.753	12.754	12.754	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.821	-0.917	21.713	-11.827	-11.827	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.040	0.025	23.688	0.196	0.196	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.041	-0.014	17.369	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.009	-0.013	21.297	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.021	0.017	23.359	0.275	0.275	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.886	-0.946	22.432	-12.385	-12.385	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.032	-0.024	21.282	0.089	0.089	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.015	0.015	23.174	0.269	0.269	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.041	0.034	26.877	0.398	0.398	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.052	-0.017	24.039	0.256	0.256	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.031	-0.014	24.647	0.192	0.192	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.006	-0.017	27.175	0.364	0.364	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.014	29.860	0.327	0.327	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.784	0.877	26.511	11.306	11.306	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.041	0.023	29.826	0.190	0.190	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.012	0.009	32.729	0.280	0.280	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.898	0.951	27.821	10.880	10.880	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.020	-0.006	30.913	0.186	0.186	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.029	0.014	35.016	0.190	0.190	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.856	0.938	36.961	8.458	8.458	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.062	0.037	37.994	0.193	0.193	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	0.008	39.246	0.167	0.167	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.012	0.002	40.991	0.203	0.203	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.949	-0.982	41.580	-7.372	-7.372	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.117	-0.077	41.314	0.118	0.118	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.014	0.026	44.215	0.073	0.073	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.021	-0.027	46.598	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.022	0.008	50.401	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.011	0.030	51.628	0.051	0.051	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.019	-0.005	51.466	-0.147	-0.147	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.799	0.861	50.624	5.798	5.798	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.017	-0.009	50.086	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.892	0.958	46.989	6.415	6.415	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.004	0.007	45.893	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.001	-0.031	45.847	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.036	-0.010	43.746	-0.155	-0.155	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.042	0.015	40.978	-0.254	-0.254	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.019	0.011	41.157	-0.219	-0.219	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.784	-0.867	41.370	-7.446	-7.446	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.005	0.005	37.884	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.038	-0.024	36.970	-0.312	-0.312	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.055	-0.029	37.175	-0.146	-0.146	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.014	-0.008	35.340	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.014	-0.002	32.147	-0.124	-0.124	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.923	-0.960	30.285	-10.093	-10.093	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.017	-0.013	30.283	-0.435	-0.435	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.003	0.017	32.602	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.841	-0.916	26.328	-11.837	-11.837	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.031	0.013	29.127	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.105	-0.051	21.432	-0.791	-0.791	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.024	0.002	24.136	-0.511	-0.511	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.032	0.035	26.402	0.058	0.058	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.810	-0.904	24.398	-12.149	-12.149	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.024	-0.012	23.675	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.042	0.011	25.411	0.169	0.169	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.016	0.015	29.132	0.245	0.245	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.044	-0.019	25.533	0.150	0.150	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.013	-0.018	24.353	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.044	0.012	28.701	0.112	0.112	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.012	-0.001	30.830	0.255	0.255	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.039	-0.022	28.092	0.109	0.109	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.006	-0.001	30.218	0.155	0.155	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.010	0.008	33.267	0.191	0.191	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.073	-0.033	32.077	0.078	0.078	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.019	-0.006	28.722	0.027	0.027	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.788	-0.878	32.107	-8.523	-8.523	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.009	-0.014	30.606	0.058	0.058	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.019	-0.015	26.993	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.062	0.034	31.161	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.884	0.923	33.460	9.110	9.110	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.021	0.001	29.819	0.093	0.093	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.021	-0.001	33.054	0.040	0.040	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.886	-0.940	34.798	-8.028	-8.028	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.082	-0.031	35.668	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.028	-0.033	33.866	0.163	0.163	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.116	0.034	35.992	0.178	0.178	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.015	-0.010	38.675	0.247	0.247	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.875	-0.940	37.418	-7.824	-7.824	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.022	-0.002	37.449	0.181	0.181	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.900	0.969	39.986	7.479	7.479	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.009	0.003	43.182	0.191	0.191	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.042	-0.020	40.041	0.136	0.136	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.035	0.021	43.388	0.147	0.147	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.024	-0.023	45.867	0.170	0.170	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.010	0.008	47.707	0.158	0.158	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.022	0.014	46.938	0.151	0.151	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.007	0.000	48.853	0.145	0.145	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.871	0.931	51.637	6.244	6.244	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.073	-0.030	51.752	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.006	-0.008	53.299	0.090	0.090	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.023	-0.008	55.321	0.104	0.104	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.950	-0.964	57.374	-5.194	-5.194	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.862	-0.941	55.646	-5.743	-5.743	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.010	0.020	59.582	0.072	0.072	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.018	0.004	61.133	0.069	0.069	0.000	0.000	0.000	0.000
154	A	154	TRP	0	-0.088	-0.078	56.387	0.040	0.040	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.023	-0.006	61.896	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.901	-0.960	61.547	-5.078	-5.078	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.005	-0.005	54.153	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.814	-0.908	53.836	-6.010	-6.010	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.005	-0.022	52.155	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.916	-0.949	49.717	-6.346	-6.346	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.007	-0.009	49.193	-0.155	-0.155	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.017	-0.004	50.448	-0.080	-0.080	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.039	0.018	46.341	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.029	-0.001	45.750	-0.189	-0.189	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.057	-0.019	46.028	-0.074	-0.074	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.022	0.007	45.448	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.001	-0.027	41.812	-0.169	-0.169	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.025	0.018	42.141	-0.137	-0.137	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.054	-0.012	43.365	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.009	-0.003	40.579	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.905	-0.950	38.152	-8.347	-8.347	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.025	-0.013	38.623	-0.169	-0.169	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.021	-0.012	40.467	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	174	TRP	0	-0.018	-0.004	30.851	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.003	-0.005	34.979	-0.234	-0.234	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.841	-0.908	36.162	-8.065	-8.065	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.040	-0.036	36.486	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.021	-0.016	33.159	-0.169	-0.169	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.080	-0.036	33.004	-0.261	-0.261	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.020	35.240	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.020	0.023	34.235	0.214	0.214	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.064	-0.029	37.269	0.119	0.119	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.095	-0.061	40.387	0.235	0.235	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.059	-0.032	40.974	0.265	0.265	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.013	-0.003	41.430	-0.182	-0.182	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.078	0.021	38.425	0.137	0.137	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.786	0.861	41.022	7.219	7.219	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.070	0.039	44.487	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.053	0.039	42.853	0.109	0.109	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.008	0.009	43.088	0.099	0.099	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.033	-0.012	45.376	0.045	0.045	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.010	-0.007	46.278	0.166	0.166	0.000	0.000	0.000	0.000
193	A	193	CYS	0	-0.034	-0.003	45.207	0.046	0.046	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.787	-0.872	47.854	-6.340	-6.340	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.010	0.011	50.688	0.128	0.128	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.024	-0.012	50.146	0.126	0.126	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.009	-0.006	50.522	0.092	0.092	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.818	-0.897	53.268	-5.715	-5.715	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.010	0.001	55.559	0.132	0.132	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.040	-0.017	53.192	0.134	0.134	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.848	-0.924	56.871	-5.498	-5.498	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.020	0.004	59.364	0.117	0.117	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.054	-0.050	60.603	0.126	0.126	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.034	-0.007	57.419	0.041	0.041	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.022	0.006	58.026	0.048	0.048	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.930	0.978	59.005	4.994	4.994	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.882	0.952	58.127	5.375	5.375	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.031	0.011	52.842	0.031	0.031	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.958	0.978	57.793	5.009	5.009	0.000	0.000	0.000	0.000
210	A	210	ARG	0	-0.073	-0.011	59.421	-0.227	-0.227	0.000	0.000	0.000	0.000

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