FMO DATABASE

FMODB ID: 24QYR

Calculation Name: 1VDH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VDH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL6

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3291493.994856
FMO2-HF: Nuclear repulsion	3191936.919218
FMO2-HF: Total energy	-99557.075638
FMO2-MP2: Total energy	-99851.003162

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-137.265	-132.063	0.844	-2.505	-3.541	-0.016

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.814 / q_NPA : 1.897

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	5	VAL	0	-0.033	-0.028	2.870	-28.096	-23.128	0.844	-2.472	-3.341	-0.016
4	A	6	PRO	0	0.004	0.019	4.091	6.986	7.220	0.000	-0.033	-0.200	0.000
5	A	7	GLU	-1	-0.827	-0.909	7.013	-51.908	-51.908	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.012	0.004	9.639	2.542	2.542	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.025	-0.024	12.421	0.548	0.548	0.000	0.000	0.000	0.000
8	A	10	HIS	0	-0.010	0.006	14.484	0.742	0.742	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.034	-0.046	17.941	0.257	0.257	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.032	-0.004	21.213	0.112	0.112	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.825	-0.893	22.881	-24.937	-24.937	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.019	-0.014	26.503	0.465	0.465	0.000	0.000	0.000	0.000
13	A	15	TRP	0	-0.052	-0.032	30.291	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.037	0.047	29.767	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.011	-0.019	32.530	0.694	0.694	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.018	0.015	34.023	-0.354	-0.354	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.779	0.880	34.571	17.763	17.763	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.752	-0.862	38.164	-14.734	-14.734	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.021	0.007	37.853	0.328	0.328	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.869	0.891	42.700	13.700	13.700	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.009	0.015	46.084	0.045	0.045	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.006	-0.006	48.955	0.024	0.024	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.842	-0.925	52.558	-11.126	-11.126	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.005	-0.014	53.452	0.259	0.259	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.005	0.005	57.774	0.203	0.203	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.871	0.941	56.525	11.195	11.195	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.024	-0.020	57.748	0.107	0.107	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.016	-0.017	58.167	0.127	0.127	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.066	-0.035	62.622	0.226	0.226	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.033	0.004	62.374	0.142	0.142	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.025	-0.029	64.450	0.075	0.075	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.039	0.014	65.821	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.930	-0.952	65.747	-9.222	-9.222	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.035	0.016	63.171	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.793	0.907	61.346	9.915	9.915	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.824	-0.931	61.132	-10.023	-10.023	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.913	-0.954	61.880	-9.956	-9.956	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.056	-0.039	57.617	-0.183	-0.183	0.000	0.000	0.000	0.000
39	A	41	TRP	0	0.014	0.016	55.450	-0.375	-0.375	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.817	-0.903	57.934	-10.383	-10.383	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.868	-0.925	54.989	-11.431	-11.431	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.042	-0.019	51.324	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.865	0.912	53.354	10.192	10.192	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.033	-0.008	54.877	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.001	0.006	48.008	-0.144	-0.144	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.007	-0.014	49.801	-0.255	-0.255	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.936	0.982	50.578	10.994	10.994	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.769	-0.834	49.379	-12.307	-12.307	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.028	-0.032	46.016	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.887	0.965	46.848	11.584	11.584	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.862	-0.944	48.952	-11.770	-11.770	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.034	-0.006	42.448	-0.136	-0.136	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.823	-0.861	44.290	-14.068	-14.068	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.954	-0.977	45.488	-12.144	-12.144	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.034	-0.009	46.543	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.050	-0.022	43.307	-0.214	-0.214	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.066	-0.046	41.069	-0.684	-0.684	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.028	-0.011	39.562	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.075	-0.054	40.359	0.144	0.144	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.031	0.008	41.523	-0.228	-0.228	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.019	0.012	43.423	0.146	0.146	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.001	0.003	44.645	-0.181	-0.181	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.029	0.007	43.125	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.077	0.052	47.312	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.099	-0.053	44.150	-0.191	-0.191	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.009	0.000	46.028	0.284	0.284	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.011	-0.011	46.383	-0.323	-0.323	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.022	-0.001	44.658	0.096	0.096	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.859	0.939	40.449	15.150	15.150	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.012	0.004	44.050	-0.244	-0.244	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.806	-0.879	46.033	-12.540	-12.540	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.018	-0.010	47.704	0.141	0.141	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.061	-0.011	40.452	-0.312	-0.312	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.014	-0.002	43.715	0.286	0.286	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.004	0.004	37.774	-0.363	-0.363	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.011	-0.001	39.601	0.493	0.493	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.010	0.017	35.336	-0.479	-0.479	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.874	0.934	36.365	15.356	15.356	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.001	-0.007	34.883	-0.572	-0.572	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.022	0.013	33.206	-0.419	-0.419	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.049	0.029	32.148	0.363	0.363	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.871	-0.927	34.722	-16.228	-16.228	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.020	-0.010	37.606	0.344	0.344	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.050	-0.017	35.140	0.326	0.326	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.038	0.016	36.195	0.332	0.332	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.975	-0.979	39.841	-13.325	-13.325	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.006	0.000	42.329	0.365	0.365	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.779	-0.877	39.459	-15.396	-15.396	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.014	-0.001	43.109	0.311	0.311	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.709	0.805	45.228	12.778	12.778	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.041	0.034	45.605	0.307	0.307	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.051	-0.037	45.351	0.235	0.235	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.904	0.963	47.504	12.872	12.872	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.030	-0.010	51.066	0.293	0.293	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.042	-0.045	53.330	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.052	0.021	51.740	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.025	0.007	50.034	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.917	0.973	51.810	11.187	11.187	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.053	-0.024	54.419	0.140	0.140	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.018	0.002	49.295	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.001	0.020	48.640	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.751	0.839	40.132	14.952	14.952	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.043	-0.043	43.366	0.031	0.031	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.012	-0.018	33.568	-0.280	-0.280	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.015	0.007	36.018	0.474	0.474	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.023	-0.017	28.776	-0.251	-0.251	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.026	-0.018	30.081	0.328	0.328	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.004	-0.016	29.249	-0.378	-0.378	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.007	0.003	27.253	0.665	0.665	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.034	-0.019	28.081	-0.594	-0.594	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.817	-0.891	22.852	-26.351	-26.351	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.056	-0.021	25.934	0.269	0.269	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.062	0.026	22.057	-0.664	-0.664	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.087	-0.070	20.646	0.720	0.720	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.012	0.021	17.118	-2.946	-2.946	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.892	-0.948	15.997	-35.579	-35.579	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.923	0.951	16.607	28.289	28.289	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.039	0.030	17.646	0.779	0.779	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.005	0.011	20.219	0.769	0.769	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.843	-0.928	23.904	-20.644	-20.644	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.002	-0.013	25.281	0.454	0.454	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.852	-0.914	27.968	-17.599	-17.599	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.007	0.017	30.269	0.923	0.923	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.006	0.002	31.968	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.032	-0.026	32.807	0.279	0.279	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.036	-0.013	27.788	-0.237	-0.237	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.936	0.947	31.048	17.753	17.753	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.009	-0.013	32.657	0.084	0.084	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.927	0.971	31.871	18.547	18.547	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.043	0.036	28.106	-0.251	-0.251	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.066	-0.021	32.031	0.209	0.209	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.012	0.024	34.151	0.560	0.560	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.927	0.941	37.080	15.322	15.322	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.014	-0.001	40.143	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.025	-0.012	41.501	0.329	0.329	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.809	0.879	44.506	13.598	13.598	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.040	-0.042	47.530	0.333	0.333	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.003	0.024	47.305	-0.262	-0.262	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.037	-0.026	45.717	0.304	0.304	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.034	0.022	40.099	-0.222	-0.222	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.082	-0.038	38.897	0.113	0.113	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.045	0.024	33.394	-0.224	-0.224	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.006	-0.016	30.893	0.432	0.432	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.032	0.047	30.382	-0.350	-0.350	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.067	-0.044	25.986	0.415	0.415	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.041	0.025	23.326	-0.244	-0.244	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.879	0.950	20.367	27.358	27.358	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.818	0.927	20.592	24.379	24.379	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.939	0.959	16.415	30.491	30.491	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.003	0.009	17.564	-0.830	-0.830	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.005	0.001	16.345	0.607	0.607	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.004	-0.018	14.657	-2.722	-2.722	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.801	-0.869	16.527	-29.127	-29.127	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.013	-0.020	13.616	0.822	0.822	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.113	0.031	14.694	-2.322	-2.322	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.036	-0.047	13.533	-2.056	-2.056	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.083	-0.034	7.088	-4.244	-4.244	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.024	0.015	10.511	-4.043	-4.043	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.017	0.004	10.889	-0.806	-0.806	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.022	0.008	12.465	3.545	3.545	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.961	0.972	14.468	36.667	36.667	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.916	-0.946	15.731	-31.387	-31.387	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.852	0.910	12.035	45.591	45.591	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.006	-0.008	18.549	1.962	1.962	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.079	-0.038	20.465	1.990	1.990	0.000	0.000	0.000	0.000
166	A	168	LEU	0	0.020	0.009	19.326	1.568	1.568	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.005	-0.009	21.750	0.953	0.953	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.887	0.961	24.307	24.169	24.169	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.031	0.013	26.384	1.003	1.003	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.002	0.008	27.392	0.462	0.462	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.037	0.016	28.523	0.833	0.833	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-1.023	-1.023	30.275	-20.363	-20.363	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.041	-0.042	31.947	0.943	0.943	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.059	0.015	32.973	0.690	0.690	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.903	0.963	32.286	19.379	19.379	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.787	0.873	36.031	17.582	17.582	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.006	-0.035	37.524	0.575	0.575	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.043	-0.017	36.235	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.026	0.000	39.501	0.120	0.120	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.910	-0.948	42.547	-13.355	-13.355	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.062	-0.019	38.068	0.095	0.095	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.004	0.013	38.480	-0.233	-0.233	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.015	-0.025	31.782	-0.224	-0.224	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.023	-0.007	32.671	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.010	0.012	26.657	0.028	0.028	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.034	-0.016	28.351	0.290	0.290	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.068	0.051	24.720	-0.183	-0.183	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.028	-0.016	25.148	0.854	0.854	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.036	-0.015	20.323	0.681	0.681	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.030	-0.007	22.601	-0.654	-0.654	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.118	-0.051	23.613	0.461	0.461	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.786	-0.884	27.222	-18.326	-18.326	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.933	-0.967	27.165	-20.946	-20.946	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.094	-0.049	26.562	-0.319	-0.319	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.789	-0.887	20.798	-29.563	-29.563	0.000	0.000	0.000	0.000
196	A	198	TRP	0	-0.060	-0.055	19.960	-0.525	-0.525	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.023	0.012	26.539	0.478	0.478	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.061	-0.020	29.753	-0.245	-0.245	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.802	-0.876	32.091	-16.800	-16.800	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.032	-0.021	34.807	-0.282	-0.282	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.030	-0.005	37.659	0.319	0.319	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.004	-0.016	41.258	-0.076	-0.076	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.757	-0.869	44.175	-12.866	-12.866	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.833	-0.920	46.677	-13.003	-13.003	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.003	0.003	44.936	-0.371	-0.371	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.051	-0.038	44.405	-0.397	-0.397	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.032	0.003	42.803	-0.634	-0.634	0.000	0.000	0.000	0.000
208	A	210	PHE	0	0.010	0.015	40.031	-0.446	-0.446	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.944	0.974	39.608	14.289	14.289	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.897	0.955	40.564	14.274	14.274	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.076	0.041	35.645	-0.311	-0.311	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.007	0.002	34.919	-0.587	-0.587	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.068	-0.027	35.047	-0.462	-0.462	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.787	-0.871	35.344	-17.312	-17.312	0.000	0.000	0.000	0.000
215	A	217	MET	0	0.028	0.022	31.893	-0.384	-0.384	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.853	0.948	30.777	18.112	18.112	0.000	0.000	0.000	0.000
217	A	219	PHE	0	-0.024	-0.015	30.486	-0.350	-0.350	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.758	-0.848	28.087	-21.096	-21.096	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.847	-0.921	21.418	-27.772	-27.772	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.019	-0.021	23.036	-0.789	-0.789	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.051	-0.031	24.386	-0.516	-0.516	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.018	-0.001	26.615	0.024	0.024	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.769	0.865	17.674	30.257	30.257	0.000	0.000	0.000	0.000
224	A	226	TYR	0	0.009	-0.017	17.488	-1.218	-1.218	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.047	0.043	22.493	-0.339	-0.339	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.929	-0.953	23.583	-25.440	-25.440	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.016	-0.017	26.630	-0.065	-0.065	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.074	0.046	30.178	0.149	0.149	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.074	-0.038	32.463	0.390	0.390	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.028	0.005	33.740	-0.083	-0.083	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.012	-0.007	37.794	0.542	0.542	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.013	-0.005	40.548	-0.208	-0.208	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.049	0.024	43.314	0.237	0.237	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.899	0.955	45.928	12.036	12.036	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.013	0.003	46.586	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.047	-0.024	48.603	0.267	0.267	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.856	-0.919	50.797	-11.570	-11.570	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.883	-0.966	53.240	-11.076	-11.076	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.791	-0.867	55.697	-10.203	-10.203	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.037	-0.017	54.508	0.085	0.085	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.033	-0.018	52.072	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.799	0.869	55.113	10.148	10.148	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.016	0.005	58.767	0.097	0.097	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.064	-0.032	52.936	0.037	0.037	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.013	-0.003	54.670	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.011	-0.002	58.390	0.132	0.132	0.000	0.000	0.000	0.000
247	A	249	LEU	-1	-0.895	-0.926	60.669	-9.911	-9.911	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)