FMO DATABASE

FMODB ID: LQ869

Calculation Name: 2CVH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CVH

Chain ID: A

ChEMBL ID:

UniProt ID: P95547

Base Structure: X-ray

Registration Date: 2025-10-03

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	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2700165.713131
FMO2-HF: Nuclear repulsion	2614945.698596
FMO2-HF: Total energy	-85220.014535
FMO2-MP2: Total energy	-85471.55299

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.
24.961	36.903	17.119	-10.101	-18.958	-0.103

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 : 0.772 / q_NPA : 0.898

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	SER	0	0.000	-0.014	3.853	5.256	6.538	-0.009	-0.502	-0.770	-0.001
13	A	13	LEU	0	0.008	0.006	3.418	0.510	0.813	0.006	-0.042	-0.267	0.000
14	A	14	GLY	0	-0.022	-0.006	2.833	-7.275	-5.666	0.497	-0.889	-1.217	-0.009
15	A	15	GLY	0	-0.026	-0.020	2.483	-11.086	-9.144	1.855	-1.513	-2.284	-0.020
16	A	16	GLY	0	0.023	0.014	2.579	-6.840	-5.815	2.625	-1.333	-2.318	-0.018
17	A	17	PHE	0	-0.003	-0.015	2.455	-11.962	-9.401	2.405	-1.953	-3.012	-0.029
18	A	18	ALA	0	0.020	0.006	2.261	-19.714	-17.507	7.909	-4.780	-5.336	-0.025
19	A	19	PRO	0	-0.002	0.003	2.562	4.181	3.511	0.715	1.418	-1.464	-0.001
148	A	148	PRO	0	-0.016	-0.010	4.588	2.041	2.129	-0.001	-0.007	-0.079	0.000
178	A	178	ASP	-1	-0.755	-0.860	4.388	-34.982	-34.867	-0.001	-0.014	-0.100	0.000
198	A	198	HIS	0	0.003	0.017	3.339	0.945	1.286	0.020	-0.062	-0.299	0.000
199	A	199	ARG	1	0.854	0.911	2.966	35.462	36.015	0.040	-0.162	-0.430	0.001
200	A	200	PHE	0	-0.019	-0.016	2.289	-0.042	0.544	1.058	-0.262	-1.382	-0.001
4	A	4	THR	0	-0.011	-0.050	5.475	4.646	4.646	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.007	-0.001	8.052	3.507	3.507	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.021	-0.006	9.608	3.291	3.291	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.952	0.983	9.758	20.009	20.009	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.028	-0.018	10.664	-2.108	-2.108	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.033	0.003	9.237	-0.921	-0.921	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.722	-0.803	5.928	-43.773	-43.773	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.038	-0.038	6.005	-3.234	-3.234	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.033	0.001	8.247	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.015	0.010	5.537	2.076	2.076	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.080	-0.059	5.957	3.480	3.480	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.014	0.013	9.045	-0.978	-0.978	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.003	-0.009	6.955	-1.381	-1.381	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.013	-0.018	9.253	0.612	0.612	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.010	-0.005	10.651	-0.994	-0.994	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.016	-0.042	13.147	1.221	1.221	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.086	0.038	16.735	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.020	0.001	19.568	0.346	0.346	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.078	0.046	22.087	-0.461	-0.461	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.016	-0.001	22.822	0.282	0.282	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.009	-0.018	19.139	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.067	0.022	17.811	-0.315	-0.315	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.801	0.918	15.545	13.449	13.449	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.046	0.014	15.279	-1.124	-1.124	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.001	0.006	16.731	-0.240	-0.240	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.032	0.021	9.794	-0.806	-0.806	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.006	0.015	12.037	-1.915	-1.915	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.024	0.019	13.260	-0.970	-0.970	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.008	-0.008	12.225	1.116	1.116	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.018	-0.034	7.483	-1.669	-1.669	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.001	-0.013	10.228	-1.706	-1.706	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.014	0.028	12.517	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.025	0.011	10.794	0.612	0.612	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.063	-0.026	9.553	-1.064	-1.064	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.006	0.007	10.504	-0.826	-0.826	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.884	0.945	9.254	31.150	31.150	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.963	0.994	13.814	16.075	16.075	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.011	0.007	13.080	-2.062	-2.062	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.021	0.001	14.857	1.367	1.367	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.018	-0.026	16.163	-1.194	-1.194	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.024	-0.020	18.232	0.941	0.941	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.760	-0.874	20.607	-13.391	-13.391	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.116	-0.084	22.754	0.638	0.638	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.898	-0.945	23.156	-12.529	-12.529	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.012	0.013	25.401	0.447	0.447	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.010	0.002	22.662	0.168	0.168	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.067	-0.047	19.463	-0.450	-0.450	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.007	0.004	22.777	0.482	0.482	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.031	-0.001	23.324	-0.588	-0.588	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.806	-0.899	24.510	-11.533	-11.533	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.769	0.890	20.569	13.963	13.963	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.003	-0.005	18.172	-0.549	-0.549	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.013	0.012	21.142	-0.486	-0.486	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.098	0.062	23.566	-0.523	-0.523	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.081	-0.019	16.508	-0.100	-0.100	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.002	0.001	19.438	-0.727	-0.727	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.873	-0.939	20.629	-11.907	-11.907	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.051	-0.036	22.291	0.205	0.205	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.794	0.881	13.987	19.240	19.240	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.015	0.024	19.538	-0.527	-0.527	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.071	-0.049	16.104	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	-0.006	20.584	0.103	0.103	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.026	0.012	22.552	-0.596	-0.596	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.856	-0.921	23.857	-11.653	-11.653	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.902	-0.928	21.331	-14.165	-14.165	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.072	-0.038	19.131	-0.820	-0.820	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.020	0.002	19.587	-0.695	-0.695	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.008	-0.025	21.900	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.769	0.890	14.719	19.595	19.595	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.016	-0.016	15.452	-1.180	-1.180	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.009	-0.003	18.833	0.912	0.912	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.021	0.014	20.150	-0.512	-0.512	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.012	-0.014	19.882	0.489	0.489	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.063	0.033	23.679	-0.351	-0.351	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.028	-0.012	24.414	0.503	0.503	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.001	-0.017	27.266	0.338	0.338	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.768	-0.835	28.960	-9.019	-9.019	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.014	-0.020	28.288	0.204	0.204	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.842	0.916	29.311	8.822	8.822	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.934	-0.972	28.115	-10.490	-10.490	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.076	0.040	22.087	-0.451	-0.451	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.893	0.953	22.999	11.878	11.878	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.927	0.973	25.800	9.543	9.543	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.085	0.053	22.297	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.033	0.018	19.748	-0.402	-0.402	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.070	-0.041	21.532	-0.363	-0.363	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.016	-0.016	23.706	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.035	0.027	17.598	-0.197	-0.197	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.858	0.943	19.495	12.459	12.459	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.858	0.926	20.804	13.672	13.672	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.029	0.008	21.357	0.228	0.228	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.031	-0.001	14.798	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.812	-0.906	17.014	-16.032	-16.032	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.029	-0.003	14.082	-0.852	-0.852	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.052	-0.025	13.968	-0.916	-0.916	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.041	-0.023	13.544	-0.298	-0.298	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.006	-0.007	8.720	-1.428	-1.428	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.023	-0.011	8.212	-3.869	-3.869	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.021	-0.002	10.495	2.369	2.369	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.025	0.013	12.251	-1.625	-1.625	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.032	-0.012	14.816	1.087	1.087	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.769	-0.869	17.699	-15.628	-15.628	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.054	0.019	20.070	0.852	0.852	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.082	-0.035	20.842	-0.149	-0.149	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.017	-0.009	22.658	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.041	25.113	0.262	0.262	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.802	0.907	27.940	10.155	10.155	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.004	-0.022	31.769	0.124	0.124	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.942	0.983	35.069	7.905	7.905	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.056	0.039	34.158	0.160	0.160	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.927	-0.966	33.773	-7.964	-7.964	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.897	-0.981	32.225	-9.324	-9.324	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.033	-0.018	29.551	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.942	0.992	29.628	8.532	8.532	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.026	0.001	30.988	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.067	0.022	31.471	-0.138	-0.138	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.031	0.026	29.058	-0.239	-0.239	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.073	0.048	25.554	-0.395	-0.395	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.018	-0.001	25.633	-0.466	-0.466	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.843	-0.923	26.584	-11.183	-11.183	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.043	0.032	21.595	-0.383	-0.383	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.027	-0.021	21.905	-0.722	-0.722	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.885	0.934	21.853	10.058	10.058	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.046	-0.035	22.017	-0.665	-0.665	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.082	0.048	16.828	-0.656	-0.656	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.026	0.014	17.321	-0.982	-0.982	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.051	-0.025	18.686	-0.353	-0.353	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.056	0.038	15.521	-0.447	-0.447	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.001	0.013	12.203	-1.168	-1.168	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.009	-0.009	14.607	-0.523	-0.523	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.044	0.012	14.372	-0.303	-0.303	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.033	0.027	10.565	-0.607	-0.607	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.871	0.925	11.164	19.154	19.154	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.810	0.915	13.280	18.567	18.567	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.051	0.023	12.523	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.032	0.001	7.107	-1.898	-1.898	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.023	0.030	7.149	-4.343	-4.343	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.014	-0.012	7.415	2.316	2.316	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.004	0.006	9.680	-0.404	-0.404	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.018	-0.013	11.965	1.465	1.465	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.043	0.022	14.480	-0.382	-0.382	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.013	0.000	16.621	0.129	0.129	0.000	0.000	0.000	0.000
154	A	154	GLN	0	0.057	0.016	19.350	-0.717	-0.717	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.035	-0.020	20.792	-0.255	-0.255	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.001	-0.002	22.132	0.288	0.288	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.028	0.025	24.092	0.419	0.419	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.818	-0.922	22.564	-11.338	-11.338	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.034	-0.024	21.545	-0.567	-0.567	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.981	0.994	24.012	10.123	10.123	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.046	-0.023	24.980	0.211	0.211	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.872	-0.935	27.911	-8.502	-8.502	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.002	0.003	26.330	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.030	-0.001	25.378	-0.400	-0.400	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.846	0.938	19.498	13.272	13.272	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.046	-0.020	19.185	-0.255	-0.255	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.002	-0.011	18.745	0.492	0.492	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.016	-0.016	18.090	-0.801	-0.801	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.834	-0.918	19.168	-12.491	-12.491	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.044	0.037	21.495	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.024	-0.037	19.585	-0.616	-0.616	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.071	-0.028	18.906	-0.650	-0.650	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.088	0.045	17.371	-0.781	-0.781	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.007	0.001	14.810	-0.900	-0.900	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.836	0.912	14.806	13.240	13.240	0.000	0.000	0.000	0.000
176	A	176	CYS	0	-0.051	0.000	12.105	-1.199	-1.199	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.864	0.913	8.231	18.948	18.948	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.042	-0.023	8.083	0.717	0.717	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.005	0.001	8.549	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.796	0.873	11.689	15.266	15.266	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.053	-0.018	13.142	-0.614	-0.614	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.787	-0.873	16.758	-13.328	-13.328	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.873	0.921	20.168	11.400	11.400	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.026	0.021	22.036	0.363	0.363	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.019	-0.004	24.652	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.975	0.970	26.669	11.296	11.296	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.039	0.015	26.602	-0.394	-0.394	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.057	0.040	23.738	-0.140	-0.140	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.003	0.011	21.409	-0.690	-0.690	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.786	0.901	18.642	13.820	13.820	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.021	0.010	16.884	-0.209	-0.209	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	0.014	12.337	0.232	0.232	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.008	-0.015	14.129	0.046	0.046	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.010	0.000	7.848	-0.425	-0.425	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.766	-0.871	11.519	-14.330	-14.330	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.879	0.948	10.946	18.075	18.075	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.817	0.914	4.849	30.373	30.373	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.014	-0.003	7.625	1.013	1.013	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.788	-0.897	11.193	-19.160	-19.160	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.025	-0.016	12.794	0.860	0.860	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.032	-0.009	11.423	0.552	0.552	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.006	-0.012	13.494	-0.215	-0.215	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.019	-0.002	12.109	-0.652	-0.652	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.028	0.018	14.098	0.372	0.372	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.003	0.002	15.084	-0.876	-0.876	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.850	0.909	17.216	15.264	15.264	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.069	-0.035	18.934	-0.629	-0.629	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.001	-0.013	20.408	0.569	0.569	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.824	-0.912	21.628	-12.504	-12.504	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.845	0.908	18.812	15.266	15.266	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.005	0.004	17.546	-0.995	-0.995	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.063	-0.055	14.271	0.764	0.764	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.753	-0.846	15.614	-15.860	-15.860	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.751	-0.879	14.348	-21.248	-21.248	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.094	-0.053	16.765	0.675	0.675	0.000	0.000	0.000	0.000
220	A	220	GLU	-2	-1.768	-1.855	20.138	-26.773	-26.773	0.000	0.000	0.000	0.000

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