FMO DATABASE

FMODB ID: Y7752

Calculation Name: 1VKN-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VKN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2A2

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	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5482481.408202
FMO2-HF: Nuclear repulsion	5349040.288666
FMO2-HF: Total energy	-133441.119536
FMO2-MP2: Total energy	-133830.675086

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-64.604	-57.566	8.108	-6.195	-8.949	-0.069

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.890

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	2	ILE	0	0.031	0.019	3.008	-4.283	-0.925	1.881	-1.828	-3.411	-0.011
4	A	3	ARG	1	0.784	0.871	2.474	47.453	48.980	0.902	-0.608	-1.820	-0.001
5	A	4	ALA	0	0.079	0.040	5.066	2.157	2.216	-0.001	-0.001	-0.056	0.000
29	A	28	LYS	1	0.970	0.982	4.517	37.644	37.777	-0.001	-0.007	-0.125	0.000
69	A	68	ASP	-1	-0.748	-0.839	1.965	-76.515	-74.554	5.327	-3.751	-3.537	-0.057
6	A	5	GLY	0	0.034	0.003	8.612	1.109	1.109	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.037	-0.017	11.446	0.414	0.414	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.007	0.001	15.080	0.676	0.676	0.000	0.000	0.000	0.000
9	A	8	GLY	0	-0.001	0.002	18.030	0.337	0.337	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.005	-0.011	18.211	0.274	0.274	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.043	0.029	20.132	0.000	0.000	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.027	-0.006	23.308	0.602	0.602	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.044	0.017	23.513	-0.491	-0.491	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.051	0.028	21.883	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.041	0.039	19.327	-0.700	-0.700	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.006	-0.002	19.233	-0.680	-0.680	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.785	-0.864	20.744	-13.362	-13.362	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.006	-0.001	15.429	-0.505	-0.505	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.020	-0.008	16.113	-1.067	-1.067	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.811	0.888	16.688	13.239	13.239	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.016	-0.006	16.752	-0.317	-0.317	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.015	-0.024	10.882	-1.118	-1.118	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.784	0.887	12.500	15.571	15.571	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.036	-0.005	14.738	0.088	0.088	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.007	-0.009	9.878	-1.270	-1.270	0.000	0.000	0.000	0.000
26	A	25	PRO	0	-0.002	0.008	9.604	-1.241	-1.241	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.861	-0.934	6.116	-41.768	-41.768	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.023	-0.002	6.392	-5.540	-5.540	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.011	0.013	7.809	-0.998	-0.998	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.071	-0.053	5.613	-0.336	-0.336	0.000	0.000	0.000	0.000
32	A	31	TYR	0	0.009	-0.001	9.003	1.493	1.493	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.057	0.037	12.293	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.019	0.015	15.830	0.519	0.519	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.008	-0.027	19.016	0.230	0.230	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.995	0.998	22.770	9.900	9.900	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.051	-0.026	25.704	0.240	0.240	0.000	0.000	0.000	0.000
38	A	37	TYR	0	0.016	-0.001	24.987	0.340	0.340	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.037	0.031	22.881	-0.319	-0.319	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.014	-0.011	22.544	0.437	0.437	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.918	0.974	23.953	10.205	10.205	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.876	0.934	21.261	11.346	11.346	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.025	0.016	19.258	0.484	0.484	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.878	-0.931	21.899	-12.204	-12.204	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.885	-0.958	24.029	-10.611	-10.611	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.093	-0.035	25.312	0.427	0.427	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.012	-0.009	24.675	0.329	0.329	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.063	0.043	24.906	-0.555	-0.555	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.031	-0.014	25.576	-0.303	-0.303	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.034	-0.030	20.757	-0.402	-0.402	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.019	0.015	20.704	-0.716	-0.716	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.804	-0.869	16.127	-18.204	-18.204	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.027	0.014	17.878	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.002	-0.025	15.039	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.054	-0.028	17.187	0.541	0.541	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.041	-0.009	17.669	-0.713	-0.713	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.018	-0.019	17.019	0.439	0.439	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.916	-0.969	19.337	-10.792	-10.792	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.021	-0.031	16.810	-0.503	-0.503	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.759	-0.859	18.016	-13.557	-13.557	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.042	0.017	16.522	-0.882	-0.882	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.893	-0.928	15.211	-14.836	-14.836	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.816	0.881	14.022	12.562	12.562	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.018	0.007	11.957	-1.317	-1.317	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.024	-0.037	10.515	-1.644	-1.644	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.940	0.995	10.081	16.448	16.448	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.043	-0.026	7.827	-2.605	-2.605	0.000	0.000	0.000	0.000
68	A	67	CYS	0	-0.051	0.001	6.743	-1.591	-1.591	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.000	-0.002	5.442	2.959	2.959	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.028	-0.010	8.602	0.163	0.163	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.039	0.019	11.381	0.846	0.846	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.028	-0.025	14.907	0.266	0.266	0.000	0.000	0.000	0.000
74	A	73	ALA	0	0.046	0.034	18.333	0.336	0.336	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.002	0.001	21.277	0.429	0.429	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.015	-0.016	23.872	0.122	0.122	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.002	0.005	26.302	-0.262	-0.262	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.018	-0.021	26.742	0.345	0.345	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.000	-0.010	25.023	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.032	-0.023	19.705	-0.380	-0.380	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.014	-0.036	21.256	-0.388	-0.388	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.792	-0.884	23.115	-10.395	-10.395	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.029	0.008	17.890	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.023	0.001	17.350	-0.449	-0.449	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.854	0.931	18.362	10.378	10.378	0.000	0.000	0.000	0.000
86	A	85	GLU	0	-0.054	-0.041	19.720	0.186	0.186	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.034	0.005	14.138	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.906	0.934	13.862	14.770	14.770	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.030	0.011	10.439	-0.695	-0.695	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.043	0.003	8.913	-1.955	-1.955	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.858	0.946	9.140	27.200	27.200	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.012	-0.014	11.154	-0.425	-0.425	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.011	0.008	12.756	0.373	0.373	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.776	-0.878	15.825	-12.975	-12.975	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.009	-0.018	17.930	0.209	0.209	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.040	-0.002	21.360	0.623	0.623	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.024	-0.014	24.115	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.770	-0.857	23.318	-11.036	-11.036	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.058	0.016	20.582	0.068	0.068	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.774	0.900	23.516	11.312	11.312	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.033	0.015	25.418	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.761	-0.841	27.451	-10.987	-10.987	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.814	-0.903	29.239	-8.637	-8.637	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.001	-0.009	29.876	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.004	0.001	31.476	0.115	0.115	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.034	0.022	33.832	0.132	0.132	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.026	-0.034	27.792	0.148	0.148	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.838	0.905	32.394	8.202	8.202	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.943	-0.964	34.759	-7.509	-7.509	0.000	0.000	0.000	0.000
110	A	109	TRP	0	-0.043	-0.022	34.832	0.065	0.065	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.078	-0.077	30.441	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	111	GLY	0	-0.014	0.016	33.679	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.799	0.921	27.580	10.093	10.093	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.861	-0.922	32.572	-8.449	-8.449	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.018	-0.002	27.147	-0.152	-0.152	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.027	-0.001	28.514	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.052	0.039	27.890	-0.337	-0.337	0.000	0.000	0.000	0.000
118	A	117	TYR	0	-0.047	-0.044	25.191	-0.505	-0.505	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.851	-0.936	26.033	-10.170	-10.170	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.065	-0.025	24.527	-0.220	-0.220	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.041	-0.012	20.514	-0.663	-0.663	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.887	0.945	18.480	15.200	15.200	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.762	0.864	19.178	10.813	10.813	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.008	0.004	19.317	0.338	0.338	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.011	-0.023	21.545	-0.307	-0.307	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.032	0.001	20.577	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.009	-0.002	21.215	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.015	0.003	19.446	0.315	0.315	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.788	-0.879	21.593	-13.409	-13.409	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.032	-0.008	24.833	0.469	0.469	0.000	0.000	0.000	0.000
131	A	130	HIS	1	0.801	0.877	22.773	12.162	12.162	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.761	0.807	19.156	14.004	14.004	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.825	-0.896	18.641	-16.205	-16.205	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.898	-0.937	19.573	-12.763	-12.763	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.025	-0.017	15.795	-0.540	-0.540	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.837	0.914	14.397	16.119	16.119	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.051	-0.018	13.840	-1.456	-1.456	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.004	0.023	15.882	0.729	0.729	0.000	0.000	0.000	0.000
139	A	138	GLN	0	0.018	-0.001	11.825	-2.051	-2.051	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.006	-0.006	14.411	-0.649	-0.649	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.030	0.021	16.338	0.462	0.462	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.007	0.010	18.363	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.021	-0.026	19.527	-0.362	-0.362	0.000	0.000	0.000	0.000
144	A	143	PRO	0	-0.012	0.006	21.413	0.426	0.426	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.007	0.008	24.877	-0.173	-0.173	0.000	0.000	0.000	0.000
146	A	145	CYS	0	-0.038	0.009	27.653	0.031	0.031	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.033	0.015	28.951	0.063	0.063	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.047	0.029	29.284	0.116	0.116	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.001	0.009	26.342	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.045	-0.016	28.909	0.136	0.136	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.041	0.020	32.067	0.171	0.171	0.000	0.000	0.000	0.000
152	A	151	ILE	0	0.015	0.003	29.872	0.168	0.168	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.024	0.017	27.211	0.100	0.100	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.003	0.019	31.483	0.095	0.095	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.029	0.027	34.803	0.283	0.283	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.013	0.017	32.013	0.159	0.159	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.002	0.001	33.760	0.097	0.097	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.052	0.021	35.728	0.158	0.158	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.031	-0.014	36.343	0.186	0.186	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.897	0.957	32.861	9.681	9.681	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.002	-0.003	36.407	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.030	-0.006	39.606	0.233	0.233	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.029	0.020	40.677	0.161	0.161	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.020	-0.004	41.640	0.091	0.091	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.888	-0.937	44.250	-6.729	-6.729	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.043	-0.045	41.351	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.918	-0.936	43.088	-6.593	-6.593	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.029	-0.032	45.135	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.011	0.009	40.229	0.029	0.029	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.005	0.004	43.310	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.001	-0.003	38.218	-0.131	-0.131	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.768	-0.847	41.661	-7.172	-7.172	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.001	-0.002	37.269	-0.080	-0.080	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.820	0.888	38.816	7.588	7.588	0.000	0.000	0.000	0.000
175	A	174	SER	0	0.003	-0.017	34.440	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.027	0.021	35.235	0.237	0.237	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.028	0.004	34.672	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.007	-0.024	29.931	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.013	-0.004	30.650	-0.289	-0.289	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.012	0.000	31.911	0.032	0.032	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.029	-0.015	29.689	0.031	0.031	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.806	0.876	23.624	11.609	11.609	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.925	0.964	31.032	8.766	8.766	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.887	-0.930	32.713	-9.039	-9.039	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.925	0.960	36.588	7.684	7.684	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.069	0.015	40.021	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.844	-0.908	42.091	-7.054	-7.054	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.011	-0.020	37.096	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.009	0.013	39.265	-0.188	-0.188	0.000	0.000	0.000	0.000
190	A	189	PHE	0	0.018	0.001	40.620	0.069	0.069	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.002	-0.019	42.174	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.921	-0.936	44.170	-6.455	-6.455	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.081	-0.041	40.336	0.003	0.003	0.000	0.000	0.000	0.000
194	A	193	ASN	0	-0.008	-0.010	43.569	-0.171	-0.171	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.938	-0.970	44.494	-6.697	-6.697	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.024	0.002	45.579	0.159	0.159	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.018	-0.006	43.671	-0.202	-0.202	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.887	0.935	41.338	7.440	7.440	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.012	-0.012	43.345	-0.215	-0.215	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.024	-0.026	36.444	0.009	0.009	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.016	-0.026	37.828	0.055	0.055	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.049	0.028	41.488	-0.106	-0.106	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.021	0.020	43.241	0.100	0.100	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.919	0.973	40.946	7.144	7.144	0.000	0.000	0.000	0.000
205	A	204	HIS	0	0.052	0.020	33.642	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.917	0.969	33.080	8.618	8.618	0.000	0.000	0.000	0.000
207	A	206	HIS	0	0.025	-0.003	30.154	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.030	0.025	33.581	-0.131	-0.131	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.054	0.029	34.425	-0.068	-0.068	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.768	-0.853	28.288	-10.813	-10.813	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.015	-0.006	31.810	-0.211	-0.211	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.814	-0.899	33.873	-7.807	-7.807	0.000	0.000	0.000	0.000
213	A	212	GLN	0	-0.018	0.006	28.369	0.244	0.244	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.759	-0.858	28.767	-10.862	-10.862	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.012	0.002	32.047	0.026	0.026	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.042	0.040	35.388	0.181	0.181	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.721	0.825	28.410	10.614	10.614	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.063	-0.023	31.810	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.013	0.000	34.311	0.174	0.174	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.014	0.009	37.179	0.219	0.219	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.858	0.921	38.638	7.798	7.798	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.818	0.892	39.960	7.462	7.462	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.033	0.032	38.991	0.124	0.124	0.000	0.000	0.000	0.000
224	A	223	ASN	0	-0.017	0.003	40.631	-0.213	-0.213	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.005	-0.011	38.172	0.043	0.043	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.001	0.004	41.515	0.042	0.042	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.007	-0.004	36.315	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	227	THR	0	0.010	-0.007	41.627	0.161	0.161	0.000	0.000	0.000	0.000
229	A	228	PRO	0	-0.037	0.010	38.094	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.826	0.876	39.964	7.413	7.413	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.029	-0.001	37.425	-0.259	-0.259	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.036	0.004	39.113	0.245	0.245	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.041	0.038	39.498	-0.235	-0.235	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.021	-0.009	36.341	0.003	0.003	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.007	0.011	32.218	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	235	ARG	1	0.755	0.866	26.315	11.262	11.262	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.024	0.023	31.817	0.185	0.185	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.010	-0.020	31.464	0.210	0.210	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.013	0.008	34.355	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.015	-0.024	35.252	0.270	0.270	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.027	-0.006	37.903	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	241	ILE	0	-0.009	-0.003	37.195	0.058	0.058	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.006	0.004	41.852	0.028	0.028	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.009	0.012	43.018	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.877	0.937	45.887	6.259	6.259	0.000	0.000	0.000	0.000
246	A	245	THR	0	0.009	-0.030	46.346	-0.129	-0.129	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.852	-0.903	48.548	-6.377	-6.377	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.838	0.924	45.926	6.761	6.761	0.000	0.000	0.000	0.000
249	A	248	SER	0	0.003	-0.014	48.712	0.003	0.003	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.040	0.001	45.149	-0.168	-0.168	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.850	-0.917	45.052	-6.854	-6.854	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.864	-0.927	44.159	-7.185	-7.185	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.019	-0.016	41.765	-0.259	-0.259	0.000	0.000	0.000	0.000
254	A	253	HIS	0	-0.038	-0.053	39.950	-0.203	-0.203	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.931	-0.967	39.465	-7.703	-7.703	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.004	0.005	38.665	-0.274	-0.274	0.000	0.000	0.000	0.000
257	A	256	TYR	0	-0.055	-0.072	36.210	-0.291	-0.291	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.028	-0.013	34.844	-0.392	-0.392	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.824	-0.892	34.030	-9.702	-9.702	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.061	-0.031	29.727	-0.274	-0.274	0.000	0.000	0.000	0.000
261	A	260	TYR	0	-0.022	-0.053	29.174	-0.530	-0.530	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.775	0.894	29.747	9.421	9.421	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.010	-0.007	26.073	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.751	-0.843	24.580	-13.811	-13.811	0.000	0.000	0.000	0.000
265	A	264	PRO	0	-0.012	0.007	21.203	0.339	0.339	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.002	-0.013	19.511	0.100	0.100	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.019	-0.001	25.412	0.365	0.365	0.000	0.000	0.000	0.000
268	A	267	HIS	1	0.813	0.903	27.380	11.490	11.490	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.037	0.024	31.936	0.152	0.152	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.015	-0.002	35.344	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.022	0.007	38.017	0.068	0.068	0.000	0.000	0.000	0.000
272	A	271	MET	0	0.060	0.037	41.237	0.003	0.003	0.000	0.000	0.000	0.000
273	A	272	GLY	0	-0.014	0.000	44.142	0.110	0.110	0.000	0.000	0.000	0.000
274	A	273	ILE	0	-0.057	-0.016	40.682	0.056	0.056	0.000	0.000	0.000	0.000
275	A	274	TYR	0	0.020	0.004	41.491	-0.114	-0.114	0.000	0.000	0.000	0.000
276	A	275	PRO	0	-0.027	-0.006	36.843	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.021	0.015	38.102	0.223	0.223	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.012	-0.015	35.231	-0.231	-0.231	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.867	0.919	33.841	8.302	8.302	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.066	0.026	33.764	-0.244	-0.244	0.000	0.000	0.000	0.000
281	A	280	CYS	0	0.005	0.021	29.969	-0.245	-0.245	0.000	0.000	0.000	0.000
282	A	281	TYR	0	-0.009	0.012	28.954	-0.552	-0.552	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.036	0.015	26.684	-0.132	-0.132	0.000	0.000	0.000	0.000
284	A	283	SER	0	-0.015	-0.012	24.544	-0.665	-0.665	0.000	0.000	0.000	0.000
285	A	284	ASN	0	0.024	-0.023	21.409	0.432	0.432	0.000	0.000	0.000	0.000
286	A	285	HIS	0	0.016	0.031	24.054	0.343	0.343	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.024	-0.013	27.148	0.252	0.252	0.000	0.000	0.000	0.000
288	A	287	PHE	0	-0.005	-0.010	30.045	0.006	0.006	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.004	-0.011	32.445	0.126	0.126	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.025	0.028	36.090	0.013	0.013	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.038	-0.008	39.816	0.019	0.019	0.000	0.000	0.000	0.000
292	A	291	GLN	0	0.006	0.001	42.807	0.112	0.112	0.000	0.000	0.000	0.000
293	A	292	MET	0	0.030	0.015	46.579	-0.150	-0.150	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.792	-0.858	49.263	-5.779	-5.779	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.847	-0.939	52.409	-6.140	-6.140	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.800	0.890	54.833	5.701	5.701	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.060	-0.044	54.076	0.023	0.023	0.000	0.000	0.000	0.000
298	A	297	ASN	0	0.039	0.033	52.438	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	298	THR	0	-0.031	-0.026	48.686	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.051	0.038	42.618	0.014	0.014	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.046	-0.029	44.646	-0.023	-0.023	0.000	0.000	0.000	0.000
302	A	301	LEU	0	0.021	0.015	39.030	-0.070	-0.070	0.000	0.000	0.000	0.000
303	A	302	MET	0	-0.020	-0.018	39.858	0.045	0.045	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.004	-0.013	34.170	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.022	-0.007	34.325	0.133	0.133	0.000	0.000	0.000	0.000
306	A	305	ILE	0	0.044	0.007	28.431	-0.267	-0.267	0.000	0.000	0.000	0.000
307	A	306	ASP	-1	-0.728	-0.844	27.248	-11.156	-11.156	0.000	0.000	0.000	0.000
308	A	307	ASN	0	0.007	-0.014	27.472	-0.195	-0.195	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.001	-0.003	25.296	-0.110	-0.110	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.002	0.005	21.993	-0.606	-0.606	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.833	0.903	22.914	13.178	13.178	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.050	-0.030	24.540	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	312	ALA	0	-0.008	-0.018	23.106	0.245	0.245	0.000	0.000	0.000	0.000
314	A	313	SER	0	0.004	-0.019	19.318	-0.350	-0.350	0.000	0.000	0.000	0.000
315	A	314	GLY	0	0.000	0.001	18.244	-0.939	-0.939	0.000	0.000	0.000	0.000
316	A	315	GLN	0	0.071	0.045	18.710	-0.772	-0.772	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.002	0.009	16.750	-0.559	-0.559	0.000	0.000	0.000	0.000
318	A	317	VAL	0	0.013	-0.002	13.680	-1.160	-1.160	0.000	0.000	0.000	0.000
319	A	318	GLN	0	-0.014	0.003	14.402	-0.951	-0.951	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.033	-0.042	15.682	-0.486	-0.486	0.000	0.000	0.000	0.000
321	A	320	MET	0	-0.008	0.004	9.869	-0.820	-0.820	0.000	0.000	0.000	0.000
322	A	321	ASN	0	-0.028	-0.019	10.866	-3.618	-3.618	0.000	0.000	0.000	0.000
323	A	322	ILE	0	0.007	0.018	11.612	-1.096	-1.096	0.000	0.000	0.000	0.000
324	A	323	MET	0	-0.055	-0.021	11.414	-0.388	-0.388	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.045	-0.036	5.331	-1.313	-1.313	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.018	0.008	8.389	-2.461	-2.461	0.000	0.000	0.000	0.000
327	A	326	LEU	0	-0.023	-0.001	7.000	-0.329	-0.329	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.865	-0.931	10.906	-20.870	-20.870	0.000	0.000	0.000	0.000
329	A	328	GLU	-1	-0.786	-0.875	13.792	-16.758	-16.758	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.036	-0.044	16.253	0.409	0.409	0.000	0.000	0.000	0.000
331	A	330	LYS	1	0.917	0.968	10.074	27.941	27.941	0.000	0.000	0.000	0.000
332	A	331	GLY	0	0.015	0.004	13.813	-0.121	-0.121	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.090	-0.056	15.204	1.283	1.283	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.843	-0.905	15.847	-19.295	-19.295	0.000	0.000	0.000	0.000
335	A	334	PHE	0	-0.074	-0.007	19.505	0.721	0.721	0.000	0.000	0.000	0.000
336	A	335	THR	0	0.028	0.003	22.291	0.110	0.110	0.000	0.000	0.000	0.000
337	A	336	PRO	0	-0.059	-0.034	26.094	-0.202	-0.202	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.032	-0.009	27.187	0.055	0.055	0.000	0.000	0.000	0.000
339	A	338	TYR	0	0.020	-0.013	30.371	0.262	0.262	0.000	0.000	0.000	0.000
340	A	339	PRO	-1	-0.863	-0.893	34.080	-9.142	-9.142	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)