FMO DATABASE

FMODB ID: VZQL1

Calculation Name: 4V6W-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V6W

Chain ID: A

ChEMBL ID:

UniProt ID: P13060

Base Structure: ElectronMicroscopy

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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1824493.598303
FMO2-HF: Nuclear repulsion	1751642.421106
FMO2-HF: Total energy	-72851.177197
FMO2-MP2: Total energy	-73064.070044

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.
166.283	168.72	0.144	-1.351	-1.23	-0.013

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 : 0.852 / q_NPA : 0.911

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	ALA	0	0.016	-0.015	2.818	-13.719	-11.331	0.145	-1.350	-1.184	-0.013
4	A	4	VAL	0	0.043	0.038	5.311	3.138	3.187	-0.001	-0.001	-0.046	0.000
5	A	5	THR	0	-0.017	-0.012	7.421	3.238	3.238	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.979	1.003	9.329	20.415	20.415	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.957	0.967	12.685	20.548	20.548	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.046	0.013	14.323	0.937	0.937	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.960	0.984	17.347	13.011	13.011	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.930	0.953	18.408	15.812	15.812	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.792	-0.894	22.183	-11.474	-11.474	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.012	0.010	21.638	-0.742	-0.742	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.137	-0.075	19.128	-0.414	-0.414	0.000	0.000	0.000	0.000
14	A	14	LYS	1	1.015	1.008	20.800	11.058	11.058	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.014	0.015	21.068	-1.117	-1.117	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.055	-0.026	22.679	0.474	0.474	0.000	0.000	0.000	0.000
17	A	17	MET	0	0.105	0.066	25.624	0.325	0.325	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.873	0.924	19.165	15.071	15.071	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.858	-0.951	23.829	-11.921	-11.921	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.030	0.018	24.038	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.024	-0.005	26.530	0.471	0.471	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.053	0.036	28.539	-0.422	-0.422	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.758	0.890	26.596	10.628	10.628	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.907	0.944	28.900	10.410	10.410	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.063	0.069	31.959	-0.338	-0.338	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.099	-0.059	33.840	0.235	0.235	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.064	0.050	35.463	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.067	37.508	0.085	0.085	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.057	0.050	39.367	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.051	-0.030	39.182	0.073	0.073	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.038	0.020	41.667	0.075	0.075	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.018	-0.012	44.612	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.857	-0.914	45.517	-5.907	-5.907	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.012	-0.018	47.861	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.034	0.011	49.191	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.823	-0.928	52.219	-5.575	-5.575	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.861	0.951	49.974	6.119	6.119	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.008	0.015	45.329	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.013	-0.018	48.744	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.933	51.274	5.682	5.682	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.033	0.022	46.409	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.028	-0.022	46.886	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	43	LYS	1	1.025	1.012	47.956	5.570	5.570	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.009	0.021	46.344	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.042	-0.019	42.226	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.913	-0.965	45.472	-6.209	-6.209	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.040	-0.031	47.776	0.029	0.029	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.004	0.021	43.422	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.004	-0.016	42.283	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.025	0.019	45.168	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.066	-0.033	40.506	0.066	0.066	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.085	0.038	45.263	-0.106	-0.106	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.017	0.007	43.048	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.008	0.002	39.838	0.132	0.132	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.071	0.032	41.816	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.054	-0.044	38.470	-0.239	-0.239	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.955	0.984	40.552	6.801	6.801	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.022	0.028	39.424	-0.226	-0.226	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.964	0.976	34.074	8.493	8.493	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.026	-0.008	34.048	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.007	0.006	39.736	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.032	0.032	38.907	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.973	1.000	41.524	6.428	6.428	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.001	0.001	41.930	0.164	0.164	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.028	0.003	37.307	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.070	0.044	43.298	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.017	0.013	40.471	0.099	0.099	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.841	0.880	44.638	6.290	6.290	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.942	0.973	39.550	7.231	7.231	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.052	-0.057	42.593	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.762	-0.863	44.223	-6.434	-6.434	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.829	0.908	43.710	6.478	6.478	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.052	0.025	40.896	0.080	0.080	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.053	0.039	40.282	0.053	0.053	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.023	-0.015	42.311	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.008	0.002	37.284	-0.127	-0.127	0.000	0.000	0.000	0.000
77	A	77	CYS	0	0.004	-0.001	39.591	0.073	0.073	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.067	-0.020	34.870	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.046	0.018	37.100	0.117	0.117	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.890	0.912	31.249	8.907	8.907	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.030	0.024	36.269	0.140	0.140	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.047	0.022	37.944	0.158	0.158	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.970	0.980	40.519	6.963	6.963	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.058	-0.030	36.159	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.897	-0.961	35.220	-8.941	-8.941	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.897	-0.945	38.082	-7.001	-7.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.043	-0.013	40.343	0.091	0.091	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.031	-0.014	33.129	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.828	-0.901	37.833	-7.865	-7.865	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.922	0.957	39.592	6.968	6.968	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.003	-0.005	39.606	0.092	0.092	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.042	-0.020	34.501	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.978	0.992	38.586	6.660	6.660	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.018	-0.007	42.043	0.058	0.058	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.824	0.920	34.208	8.455	8.455	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.844	-0.902	39.007	-7.363	-7.363	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.093	-0.087	36.528	-0.172	-0.172	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.892	-0.939	34.933	-8.347	-8.347	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.082	-0.039	30.347	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.946	0.974	29.772	9.668	9.668	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.900	0.924	22.599	11.510	11.510	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.936	-0.972	24.064	-12.438	-12.438	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.005	0.016	26.678	0.376	0.376	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.067	0.047	23.563	-0.205	-0.205	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.007	-0.015	21.992	-0.437	-0.437	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.029	-0.005	16.454	0.113	0.113	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.081	-0.043	17.452	-1.158	-1.158	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.023	0.028	19.955	0.268	0.268	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.016	-0.006	22.215	0.552	0.552	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.078	0.046	25.347	-0.355	-0.355	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.017	-0.001	28.171	0.149	0.149	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.008	0.006	31.580	-0.144	-0.144	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.022	0.024	34.856	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.001	-0.001	37.336	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.013	-0.009	40.916	0.108	0.108	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.857	-0.932	44.453	-6.326	-6.326	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.017	-0.019	45.931	0.014	0.014	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.021	-0.014	46.898	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.819	-0.893	46.645	-6.403	-6.403	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.099	-0.052	43.054	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.036	-0.016	46.686	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.052	-0.016	47.515	0.131	0.131	0.000	0.000	0.000	0.000
123	A	123	LYS	1	1.000	0.996	51.306	5.382	5.382	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.024	-0.013	54.487	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.842	-0.901	55.649	-5.373	-5.373	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.039	0.017	56.588	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.082	-0.039	58.372	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.067	-0.041	52.157	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.030	0.008	53.440	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.020	0.006	49.344	-0.102	-0.102	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.032	-0.009	46.203	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.031	0.014	43.668	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.051	-0.028	41.097	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.859	-0.911	36.107	-8.202	-8.202	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.017	-0.003	35.355	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.019	-0.024	26.187	-0.421	-0.421	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.034	0.028	29.947	0.134	0.134	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.075	-0.038	26.039	-0.387	-0.387	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.074	0.046	25.310	0.291	0.291	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.006	-0.037	24.091	-0.331	-0.331	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.897	0.963	19.305	14.393	14.393	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.025	0.022	25.104	0.063	0.063	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.051	0.017	26.341	-0.314	-0.314	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.031	-0.030	22.392	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.019	0.001	25.239	-0.186	-0.186	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.003	0.000	21.462	0.157	0.157	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.027	0.021	20.591	-0.388	-0.388	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.034	-0.014	23.058	0.198	0.198	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.848	0.939	24.626	12.346	12.346	0.000	0.000	0.000	0.000
150	A	150	LYS	1	1.015	0.993	27.437	8.859	8.859	0.000	0.000	0.000	0.000
151	A	151	ARG	1	1.024	1.017	28.761	9.482	9.482	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.980	0.979	25.694	11.595	11.595	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.011	0.030	23.699	-0.372	-0.372	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.044	0.016	20.139	-0.259	-0.259	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.019	0.003	15.324	0.339	0.339	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.027	-0.020	16.083	-0.928	-0.928	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.009	0.002	14.453	0.152	0.152	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.022	0.013	10.284	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.057	0.030	13.054	1.170	1.170	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.011	-0.044	15.784	0.393	0.393	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.840	0.939	14.344	17.907	17.907	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.012	0.025	16.587	-0.284	-0.284	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.012	-0.035	14.944	-0.203	-0.203	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.934	0.958	18.155	13.688	13.688	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.876	-0.919	18.085	-14.827	-14.827	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.840	-0.910	18.233	-15.102	-15.102	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.037	-0.018	21.186	0.562	0.562	0.000	0.000	0.000	0.000
168	A	168	MET	0	0.007	0.018	22.285	0.582	0.582	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.954	0.983	22.603	12.091	12.091	0.000	0.000	0.000	0.000
170	A	170	TRP	0	-0.031	-0.033	25.187	0.294	0.294	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.020	-0.008	27.249	0.243	0.243	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.050	0.041	27.742	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.049	-0.010	28.297	-0.196	-0.196	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.888	0.943	30.957	9.359	9.359	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.018	-0.042	33.051	-0.319	-0.319	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.921	-0.932	34.301	-8.320	-8.320	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.020	0.013	32.685	0.090	0.090	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.027	0.020	31.652	-0.395	-0.395	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.064	-0.059	27.302	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.043	0.015	29.801	-0.329	-0.329	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.083	-0.052	28.574	-0.468	-0.468	0.000	0.000	0.000	0.000
182	A	182	THR	-1	-0.876	-0.921	30.716	-8.956	-8.956	0.000	0.000	0.000	0.000

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