FMO DATABASE

FMODB ID: G83L1

Calculation Name: 1VR6-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VR6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYH8

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	343
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5136435.535856
FMO2-HF: Nuclear repulsion	5003529.88875
FMO2-HF: Total energy	-132905.647106
FMO2-MP2: Total energy	-133295.438199

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:-4:HIS)

Summations of interaction energy for fragment #1(A:-4: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.
-45.144	-37.641	0.732	-3.35	-4.883	-0.029

Interaction energy analysis for fragmet #1(A:-4:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.905

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	HIS	0	-0.031	-0.027	3.306	3.653	5.842	0.128	-0.593	-1.724	-0.002
4	A	-1	HIS	0	-0.007	-0.006	3.892	5.206	5.300	0.005	-0.024	-0.076	0.000
49	A	44	ASP	-1	-0.862	-0.915	2.801	-59.086	-55.696	0.403	-1.781	-2.011	-0.019
50	A	45	ASP	-1	-0.768	-0.883	3.845	-28.857	-28.632	0.000	-0.054	-0.171	0.000
51	A	46	ARG	1	0.891	0.928	2.967	21.553	23.167	0.197	-0.897	-0.913	-0.008
52	A	47	TYR	0	-0.011	0.012	5.325	0.321	0.312	-0.001	-0.001	0.012	0.000
5	A	0	HIS	0	0.056	0.010	7.443	1.081	1.081	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.014	0.002	10.534	0.546	0.546	0.000	0.000	0.000	0.000
7	A	2	ILE	0	0.002	0.001	13.888	0.427	0.427	0.000	0.000	0.000	0.000
8	A	3	VAL	0	-0.005	0.010	17.043	0.211	0.211	0.000	0.000	0.000	0.000
9	A	4	VAL	0	0.002	0.007	19.581	0.360	0.360	0.000	0.000	0.000	0.000
10	A	5	LEU	0	0.008	-0.007	23.390	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	6	LYS	1	0.901	0.947	25.798	11.014	11.014	0.000	0.000	0.000	0.000
12	A	7	PRO	0	0.020	0.022	29.228	0.009	0.009	0.000	0.000	0.000	0.000
13	A	8	GLY	0	-0.003	-0.008	32.327	0.137	0.137	0.000	0.000	0.000	0.000
14	A	9	SER	0	-0.065	-0.029	28.382	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	10	THR	0	-0.020	-0.042	30.064	0.085	0.085	0.000	0.000	0.000	0.000
16	A	11	GLU	-1	-0.812	-0.914	27.566	-11.023	-11.023	0.000	0.000	0.000	0.000
17	A	12	GLU	-1	-0.851	-0.924	27.540	-11.156	-11.156	0.000	0.000	0.000	0.000
18	A	13	ASP	-1	-0.789	-0.871	26.355	-10.866	-10.866	0.000	0.000	0.000	0.000
19	A	14	ILE	0	0.000	0.000	23.604	-0.614	-0.614	0.000	0.000	0.000	0.000
20	A	15	ARG	1	0.860	0.925	22.591	9.985	9.985	0.000	0.000	0.000	0.000
21	A	16	LYS	1	0.915	0.970	22.342	10.734	10.734	0.000	0.000	0.000	0.000
22	A	17	VAL	0	0.024	0.021	18.634	-0.692	-0.692	0.000	0.000	0.000	0.000
23	A	18	VAL	0	0.034	-0.001	18.125	-0.925	-0.925	0.000	0.000	0.000	0.000
24	A	19	LYS	1	0.841	0.903	17.624	13.314	13.314	0.000	0.000	0.000	0.000
25	A	20	LEU	0	0.019	0.024	16.185	-0.549	-0.549	0.000	0.000	0.000	0.000
26	A	21	ALA	0	0.023	0.010	13.916	-1.213	-1.213	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.882	-0.924	12.970	-16.870	-16.870	0.000	0.000	0.000	0.000
28	A	23	SER	0	-0.094	-0.051	13.869	-0.687	-0.687	0.000	0.000	0.000	0.000
29	A	24	TYR	0	-0.004	-0.003	10.040	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	25	ASN	0	0.001	-0.004	8.699	-0.641	-0.641	0.000	0.000	0.000	0.000
31	A	26	LEU	0	-0.027	0.010	7.958	-1.014	-1.014	0.000	0.000	0.000	0.000
32	A	27	LYS	1	0.829	0.907	10.754	23.609	23.609	0.000	0.000	0.000	0.000
33	A	28	CYS	0	0.004	0.010	13.464	-0.496	-0.496	0.000	0.000	0.000	0.000
34	A	29	HIS	0	0.025	0.020	16.273	0.164	0.164	0.000	0.000	0.000	0.000
35	A	30	ILE	0	-0.014	-0.013	18.888	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	31	SER	0	-0.009	0.002	22.180	0.489	0.489	0.000	0.000	0.000	0.000
37	A	32	LYS	1	0.872	0.911	24.923	10.710	10.710	0.000	0.000	0.000	0.000
38	A	33	GLY	0	0.036	0.025	28.037	0.303	0.303	0.000	0.000	0.000	0.000
39	A	34	GLN	0	-0.034	-0.030	29.831	0.178	0.178	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.915	-0.945	32.271	-8.717	-8.717	0.000	0.000	0.000	0.000
41	A	36	ARG	1	0.776	0.845	27.394	9.965	9.965	0.000	0.000	0.000	0.000
42	A	37	THR	0	0.002	0.015	24.759	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	38	VAL	0	-0.010	-0.007	21.466	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	39	ILE	0	0.003	-0.006	18.097	0.144	0.144	0.000	0.000	0.000	0.000
45	A	40	GLY	0	-0.005	0.018	16.878	-0.379	-0.379	0.000	0.000	0.000	0.000
46	A	41	ILE	0	-0.021	-0.026	12.028	0.160	0.160	0.000	0.000	0.000	0.000
47	A	42	ILE	0	0.012	0.010	8.675	-0.809	-0.809	0.000	0.000	0.000	0.000
48	A	43	GLY	0	0.035	0.007	7.480	1.662	1.662	0.000	0.000	0.000	0.000
53	A	48	VAL	0	0.018	0.005	7.835	-2.338	-2.338	0.000	0.000	0.000	0.000
54	A	49	VAL	0	0.028	0.007	9.620	1.904	1.904	0.000	0.000	0.000	0.000
55	A	50	ALA	0	0.035	0.013	12.290	1.384	1.384	0.000	0.000	0.000	0.000
56	A	51	ASP	-1	-0.795	-0.888	14.648	-17.719	-17.719	0.000	0.000	0.000	0.000
57	A	52	LYS	1	0.800	0.888	14.677	20.050	20.050	0.000	0.000	0.000	0.000
58	A	53	PHE	0	0.006	-0.007	13.737	0.745	0.745	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.790	-0.872	18.857	-14.877	-14.877	0.000	0.000	0.000	0.000
60	A	55	SER	0	-0.050	-0.015	20.695	0.656	0.656	0.000	0.000	0.000	0.000
61	A	56	LEU	0	-0.036	-0.006	20.628	0.474	0.474	0.000	0.000	0.000	0.000
62	A	57	ASP	-1	-0.852	-0.920	23.928	-10.614	-10.614	0.000	0.000	0.000	0.000
63	A	58	CYS	0	-0.033	-0.007	24.696	0.158	0.158	0.000	0.000	0.000	0.000
64	A	59	VAL	0	-0.033	-0.007	21.457	0.058	0.058	0.000	0.000	0.000	0.000
65	A	60	GLU	-1	-0.857	-0.899	24.634	-10.137	-10.137	0.000	0.000	0.000	0.000
66	A	61	SER	0	-0.010	-0.011	23.116	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	62	VAL	0	0.012	0.002	16.581	-0.161	-0.161	0.000	0.000	0.000	0.000
68	A	63	VAL	0	-0.002	0.009	17.893	-0.198	-0.198	0.000	0.000	0.000	0.000
69	A	64	ARG	1	0.817	0.866	14.044	16.731	16.731	0.000	0.000	0.000	0.000
70	A	65	VAL	0	-0.004	-0.005	12.930	0.738	0.738	0.000	0.000	0.000	0.000
71	A	66	LEU	0	-0.038	-0.007	7.786	-0.061	-0.061	0.000	0.000	0.000	0.000
72	A	67	LYS	1	0.850	0.933	11.550	21.056	21.056	0.000	0.000	0.000	0.000
73	A	68	PRO	0	-0.014	-0.004	10.871	-2.368	-2.368	0.000	0.000	0.000	0.000
74	A	69	TYR	0	-0.009	0.000	11.770	-0.912	-0.912	0.000	0.000	0.000	0.000
75	A	70	LYS	1	0.939	0.958	4.925	39.418	39.418	0.000	0.000	0.000	0.000
76	A	71	LEU	0	0.006	0.006	8.387	1.028	1.028	0.000	0.000	0.000	0.000
77	A	72	VAL	0	0.015	0.007	11.302	1.475	1.475	0.000	0.000	0.000	0.000
78	A	73	SER	0	-0.043	-0.019	11.571	1.305	1.305	0.000	0.000	0.000	0.000
79	A	74	ARG	1	0.774	0.862	13.871	14.081	14.081	0.000	0.000	0.000	0.000
80	A	75	GLU	-1	-0.933	-0.975	11.550	-23.124	-23.124	0.000	0.000	0.000	0.000
81	A	76	PHE	0	-0.061	-0.018	7.311	-2.213	-2.213	0.000	0.000	0.000	0.000
82	A	77	HIS	1	0.888	0.954	10.981	18.172	18.172	0.000	0.000	0.000	0.000
83	A	78	PRO	0	0.039	0.011	13.793	1.110	1.110	0.000	0.000	0.000	0.000
84	A	79	GLU	-1	-0.933	-0.961	16.678	-14.703	-14.703	0.000	0.000	0.000	0.000
85	A	80	ASP	-1	-0.800	-0.886	19.125	-13.843	-13.843	0.000	0.000	0.000	0.000
86	A	81	THR	0	-0.044	-0.038	19.254	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	82	VAL	0	-0.026	-0.020	21.875	0.454	0.454	0.000	0.000	0.000	0.000
88	A	83	ILE	0	-0.029	-0.014	23.053	-0.215	-0.215	0.000	0.000	0.000	0.000
89	A	84	ASP	-1	-0.824	-0.911	26.442	-9.785	-9.785	0.000	0.000	0.000	0.000
90	A	85	LEU	0	-0.042	-0.019	28.982	-0.243	-0.243	0.000	0.000	0.000	0.000
91	A	86	GLY	0	-0.014	0.009	31.527	0.215	0.215	0.000	0.000	0.000	0.000
92	A	87	ASP	-1	-0.914	-0.953	34.186	-8.245	-8.245	0.000	0.000	0.000	0.000
93	A	88	VAL	0	-0.078	-0.033	32.933	0.085	0.085	0.000	0.000	0.000	0.000
94	A	89	LYS	1	0.835	0.912	30.730	9.592	9.592	0.000	0.000	0.000	0.000
95	A	90	ILE	0	0.044	0.034	28.519	0.130	0.130	0.000	0.000	0.000	0.000
96	A	91	GLY	0	0.058	0.004	26.977	-0.580	-0.580	0.000	0.000	0.000	0.000
97	A	92	ASN	0	-0.024	-0.030	25.901	0.865	0.865	0.000	0.000	0.000	0.000
98	A	93	GLY	0	0.015	0.020	28.193	0.004	0.004	0.000	0.000	0.000	0.000
99	A	94	TYR	0	-0.028	-0.012	30.576	0.538	0.538	0.000	0.000	0.000	0.000
100	A	95	PHE	0	0.010	-0.009	32.361	-0.181	-0.181	0.000	0.000	0.000	0.000
101	A	96	THR	0	0.004	-0.013	32.922	0.127	0.127	0.000	0.000	0.000	0.000
102	A	97	ILE	0	-0.049	-0.025	34.780	-0.080	-0.080	0.000	0.000	0.000	0.000
103	A	98	ILE	0	0.009	0.006	32.243	0.019	0.019	0.000	0.000	0.000	0.000
104	A	99	ALA	0	-0.007	-0.001	36.930	0.047	0.047	0.000	0.000	0.000	0.000
105	A	100	GLY	0	0.093	0.043	40.323	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	101	PRO	0	0.028	0.040	42.050	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	102	CYS	0	-0.061	-0.037	40.908	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	103	SER	0	-0.030	-0.037	40.841	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.003	0.010	42.141	0.113	0.113	0.000	0.000	0.000	0.000
110	A	105	GLU	-1	-0.776	-0.906	44.744	-6.652	-6.652	0.000	0.000	0.000	0.000
111	A	106	GLY	0	0.028	0.001	48.269	0.137	0.137	0.000	0.000	0.000	0.000
112	A	107	ARG	1	0.817	0.877	48.843	6.199	6.199	0.000	0.000	0.000	0.000
113	A	108	GLU	-1	-0.926	-0.954	49.755	-5.821	-5.821	0.000	0.000	0.000	0.000
114	A	109	MET	0	0.038	0.042	47.208	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	110	LEU	0	0.003	0.008	43.262	-0.097	-0.097	0.000	0.000	0.000	0.000
116	A	111	MET	0	-0.044	-0.010	46.961	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	112	GLU	-1	-0.869	-0.940	49.131	-6.043	-6.043	0.000	0.000	0.000	0.000
118	A	113	THR	0	-0.043	-0.041	45.106	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	114	ALA	0	-0.016	-0.016	44.886	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	115	HIS	0	0.001	0.016	45.813	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	116	PHE	0	0.045	0.028	48.363	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	117	LEU	0	-0.039	-0.026	42.439	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	118	SER	0	-0.049	-0.030	44.607	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	119	GLU	-1	-0.874	-0.941	45.599	-6.201	-6.201	0.000	0.000	0.000	0.000
125	A	120	LEU	0	-0.048	-0.016	46.049	0.038	0.038	0.000	0.000	0.000	0.000
126	A	121	GLY	0	-0.040	-0.024	44.278	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	122	VAL	0	-0.042	-0.014	40.044	-0.205	-0.205	0.000	0.000	0.000	0.000
128	A	123	LYS	1	0.916	0.950	38.761	7.646	7.646	0.000	0.000	0.000	0.000
129	A	124	VAL	0	-0.011	0.000	34.167	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	125	LEU	0	0.026	0.024	37.348	0.124	0.124	0.000	0.000	0.000	0.000
131	A	126	ARG	1	0.792	0.879	36.911	8.018	8.018	0.000	0.000	0.000	0.000
132	A	127	GLY	0	0.068	0.028	38.212	0.277	0.277	0.000	0.000	0.000	0.000
133	A	128	GLY	0	-0.040	0.007	38.273	-0.223	-0.223	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.053	0.026	38.588	0.248	0.248	0.000	0.000	0.000	0.000
135	A	130	TYR	0	0.027	0.015	36.042	0.301	0.301	0.000	0.000	0.000	0.000
136	A	131	LYS	1	0.811	0.899	39.236	7.862	7.862	0.000	0.000	0.000	0.000
137	A	132	PRO	0	-0.001	-0.008	38.822	0.060	0.060	0.000	0.000	0.000	0.000
138	A	133	ARG	1	0.971	1.003	41.304	6.975	6.975	0.000	0.000	0.000	0.000
139	A	134	THR	0	-0.008	0.008	44.424	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	135	SER	0	-0.009	-0.021	46.320	0.077	0.077	0.000	0.000	0.000	0.000
141	A	136	PRO	0	-0.028	-0.026	49.172	-0.097	-0.097	0.000	0.000	0.000	0.000
142	A	137	TYR	0	0.043	0.022	51.288	0.013	0.013	0.000	0.000	0.000	0.000
143	A	138	SER	0	-0.044	0.004	47.775	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	139	PHE	0	0.070	0.020	46.177	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	140	GLN	0	0.009	-0.007	44.371	-0.223	-0.223	0.000	0.000	0.000	0.000
146	A	141	GLY	0	0.020	0.023	43.313	-0.228	-0.228	0.000	0.000	0.000	0.000
147	A	142	LEU	0	-0.008	-0.013	44.012	0.148	0.148	0.000	0.000	0.000	0.000
148	A	143	GLY	0	0.001	0.004	41.433	0.051	0.051	0.000	0.000	0.000	0.000
149	A	144	GLU	-1	-0.773	-0.864	41.188	-7.794	-7.794	0.000	0.000	0.000	0.000
150	A	145	LYS	1	0.846	0.903	42.223	6.763	6.763	0.000	0.000	0.000	0.000
151	A	146	GLY	0	0.002	0.001	43.128	0.068	0.068	0.000	0.000	0.000	0.000
152	A	147	LEU	0	-0.027	-0.012	37.327	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	148	GLU	-1	-0.778	-0.866	40.743	-7.018	-7.018	0.000	0.000	0.000	0.000
154	A	149	TYR	0	0.005	-0.011	43.510	0.090	0.090	0.000	0.000	0.000	0.000
155	A	150	LEU	0	0.000	-0.004	38.819	0.041	0.041	0.000	0.000	0.000	0.000
156	A	151	ARG	1	0.780	0.871	36.479	8.365	8.365	0.000	0.000	0.000	0.000
157	A	152	GLU	-1	-0.799	-0.856	41.294	-6.502	-6.502	0.000	0.000	0.000	0.000
158	A	153	ALA	0	-0.011	-0.029	44.074	0.087	0.087	0.000	0.000	0.000	0.000
159	A	154	ALA	0	-0.014	-0.011	39.867	0.053	0.053	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.825	-0.897	40.781	-7.866	-7.866	0.000	0.000	0.000	0.000
161	A	156	LYS	1	0.849	0.934	43.060	6.362	6.362	0.000	0.000	0.000	0.000
162	A	157	TYR	0	0.012	-0.004	45.129	0.167	0.167	0.000	0.000	0.000	0.000
163	A	158	GLY	0	-0.002	0.015	42.143	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	159	MET	0	-0.088	-0.031	39.618	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	160	TYR	0	0.033	0.008	34.337	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	161	VAL	0	-0.003	-0.003	36.030	0.047	0.047	0.000	0.000	0.000	0.000
167	A	162	VAL	0	-0.005	-0.002	32.223	-0.348	-0.348	0.000	0.000	0.000	0.000
168	A	163	THR	0	-0.007	-0.038	33.518	0.291	0.291	0.000	0.000	0.000	0.000
169	A	164	GLU	-1	-0.925	-0.952	32.053	-9.893	-9.893	0.000	0.000	0.000	0.000
170	A	165	ALA	0	0.015	0.019	30.485	0.263	0.263	0.000	0.000	0.000	0.000
171	A	166	LEU	0	-0.043	-0.026	32.130	-0.193	-0.193	0.000	0.000	0.000	0.000
172	A	167	GLY	0	0.034	0.000	32.051	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	168	GLU	-1	-0.851	-0.938	27.554	-11.454	-11.454	0.000	0.000	0.000	0.000
174	A	169	ASP	-1	-0.896	-0.940	30.512	-9.394	-9.394	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.827	-0.907	33.476	-8.861	-8.861	0.000	0.000	0.000	0.000
176	A	171	LEU	0	-0.038	-0.021	27.033	0.041	0.041	0.000	0.000	0.000	0.000
177	A	172	PRO	0	-0.001	0.011	31.080	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	173	LYS	1	0.855	0.906	32.348	8.153	8.153	0.000	0.000	0.000	0.000
179	A	174	VAL	0	-0.023	-0.023	31.507	0.118	0.118	0.000	0.000	0.000	0.000
180	A	175	ALA	0	-0.001	-0.001	29.643	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	176	GLU	-1	-0.888	-0.906	31.425	-8.463	-8.463	0.000	0.000	0.000	0.000
182	A	177	TYR	0	-0.042	-0.048	34.598	0.068	0.068	0.000	0.000	0.000	0.000
183	A	178	ALA	0	-0.008	0.005	32.875	0.144	0.144	0.000	0.000	0.000	0.000
184	A	179	ASP	-1	-0.805	-0.875	32.414	-9.249	-9.249	0.000	0.000	0.000	0.000
185	A	180	ILE	0	-0.035	-0.026	28.308	-0.441	-0.441	0.000	0.000	0.000	0.000
186	A	181	ILE	0	0.012	0.010	26.870	0.365	0.365	0.000	0.000	0.000	0.000
187	A	182	GLN	0	-0.048	-0.044	28.103	-0.312	-0.312	0.000	0.000	0.000	0.000
188	A	183	ILE	0	0.007	-0.003	25.205	0.120	0.120	0.000	0.000	0.000	0.000
189	A	184	GLY	0	0.084	0.036	28.417	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	185	ALA	0	-0.020	-0.020	29.673	-0.208	-0.208	0.000	0.000	0.000	0.000
191	A	186	ARG	1	0.843	0.912	29.860	9.253	9.253	0.000	0.000	0.000	0.000
192	A	187	ASN	0	-0.024	-0.006	28.391	-0.083	-0.083	0.000	0.000	0.000	0.000
193	A	188	ALA	0	0.028	0.036	25.967	-0.406	-0.406	0.000	0.000	0.000	0.000
194	A	189	GLN	0	0.058	0.045	22.137	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	190	ASN	0	-0.007	0.007	24.123	-0.372	-0.372	0.000	0.000	0.000	0.000
196	A	191	PHE	0	0.055	0.015	19.714	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	192	ARG	1	0.963	1.004	21.406	12.579	12.579	0.000	0.000	0.000	0.000
198	A	193	LEU	0	0.010	0.011	23.666	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	194	LEU	0	-0.012	-0.002	20.908	0.011	0.011	0.000	0.000	0.000	0.000
200	A	195	SER	0	0.016	-0.002	18.991	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	196	LYS	1	0.847	0.914	20.550	11.367	11.367	0.000	0.000	0.000	0.000
202	A	197	ALA	0	0.007	0.011	23.839	0.173	0.173	0.000	0.000	0.000	0.000
203	A	198	GLY	0	0.017	0.009	20.526	0.130	0.130	0.000	0.000	0.000	0.000
204	A	199	SER	0	-0.032	-0.031	21.266	0.138	0.138	0.000	0.000	0.000	0.000
205	A	200	TYR	0	0.036	0.012	22.154	0.240	0.240	0.000	0.000	0.000	0.000
206	A	201	ASN	0	-0.035	-0.011	20.964	-0.097	-0.097	0.000	0.000	0.000	0.000
207	A	202	LYS	1	0.873	0.934	23.599	10.095	10.095	0.000	0.000	0.000	0.000
208	A	203	PRO	0	0.013	0.002	24.437	-0.540	-0.540	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.012	0.004	23.131	0.433	0.433	0.000	0.000	0.000	0.000
210	A	205	LEU	0	0.003	0.010	24.579	-0.320	-0.320	0.000	0.000	0.000	0.000
211	A	206	LEU	0	0.008	0.001	21.950	0.301	0.301	0.000	0.000	0.000	0.000
212	A	207	LYS	1	0.818	0.902	25.768	9.772	9.772	0.000	0.000	0.000	0.000
213	A	208	ARG	1	0.757	0.873	26.257	11.092	11.092	0.000	0.000	0.000	0.000
214	A	209	GLY	0	0.070	0.018	26.685	0.470	0.470	0.000	0.000	0.000	0.000
215	A	210	PHE	0	-0.066	-0.039	28.544	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	211	MET	0	-0.026	-0.018	27.414	0.442	0.442	0.000	0.000	0.000	0.000
217	A	212	ASN	0	-0.025	-0.006	25.012	0.020	0.020	0.000	0.000	0.000	0.000
218	A	213	THR	0	0.024	-0.010	22.925	0.100	0.100	0.000	0.000	0.000	0.000
219	A	214	ILE	0	0.044	0.001	21.321	-0.161	-0.161	0.000	0.000	0.000	0.000
220	A	215	GLU	-1	-0.879	-0.939	17.224	-18.011	-18.011	0.000	0.000	0.000	0.000
221	A	216	GLU	-1	-0.813	-0.896	18.695	-13.921	-13.921	0.000	0.000	0.000	0.000
222	A	217	PHE	0	-0.036	-0.015	20.558	-0.228	-0.228	0.000	0.000	0.000	0.000
223	A	218	LEU	0	0.030	0.011	17.284	-0.117	-0.117	0.000	0.000	0.000	0.000
224	A	219	LEU	0	0.013	0.006	14.428	-0.937	-0.937	0.000	0.000	0.000	0.000
225	A	220	SER	0	-0.025	-0.043	16.783	-0.689	-0.689	0.000	0.000	0.000	0.000
226	A	221	ALA	0	-0.002	0.006	18.309	0.003	0.003	0.000	0.000	0.000	0.000
227	A	222	GLU	-1	-0.727	-0.855	10.627	-27.273	-27.273	0.000	0.000	0.000	0.000
228	A	223	TYR	0	-0.015	0.001	13.834	-1.052	-1.052	0.000	0.000	0.000	0.000
229	A	224	ILE	0	-0.024	-0.001	16.090	0.052	0.052	0.000	0.000	0.000	0.000
230	A	225	ALA	0	0.016	0.008	13.771	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	226	ASN	0	-0.070	-0.051	10.039	-2.525	-2.525	0.000	0.000	0.000	0.000
232	A	227	SER	0	-0.079	-0.032	12.863	0.074	0.074	0.000	0.000	0.000	0.000
233	A	228	GLY	0	-0.019	-0.003	14.694	0.875	0.875	0.000	0.000	0.000	0.000
234	A	229	ASN	0	-0.063	-0.029	15.654	0.225	0.225	0.000	0.000	0.000	0.000
235	A	230	THR	0	0.050	0.002	14.765	0.210	0.210	0.000	0.000	0.000	0.000
236	A	231	LYS	1	0.874	0.952	17.582	13.600	13.600	0.000	0.000	0.000	0.000
237	A	232	ILE	0	-0.013	-0.009	17.682	0.668	0.668	0.000	0.000	0.000	0.000
238	A	233	ILE	0	0.023	0.009	21.794	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	234	LEU	0	0.012	0.012	20.919	0.119	0.119	0.000	0.000	0.000	0.000
240	A	235	CYS	0	-0.017	-0.005	24.951	0.612	0.612	0.000	0.000	0.000	0.000
241	A	236	GLU	-1	-0.716	-0.847	28.453	-10.680	-10.680	0.000	0.000	0.000	0.000
242	A	237	ARG	1	0.805	0.879	29.790	9.780	9.780	0.000	0.000	0.000	0.000
243	A	238	GLY	0	-0.005	0.003	32.505	0.336	0.336	0.000	0.000	0.000	0.000
244	A	239	ILE	0	0.007	0.015	30.035	-0.115	-0.115	0.000	0.000	0.000	0.000
245	A	240	ARG	1	0.916	0.953	33.196	8.896	8.896	0.000	0.000	0.000	0.000
246	A	241	THR	0	0.020	0.001	34.760	-0.095	-0.095	0.000	0.000	0.000	0.000
247	A	242	PHE	0	0.039	0.010	37.368	0.065	0.065	0.000	0.000	0.000	0.000
248	A	243	GLU	-1	-0.819	-0.893	40.491	-6.984	-6.984	0.000	0.000	0.000	0.000
249	A	244	LYS	1	0.828	0.897	41.968	7.320	7.320	0.000	0.000	0.000	0.000
250	A	245	ALA	0	-0.001	0.010	44.638	0.096	0.096	0.000	0.000	0.000	0.000
251	A	246	THR	0	-0.070	-0.049	40.425	0.113	0.113	0.000	0.000	0.000	0.000
252	A	247	ARG	1	0.852	0.933	38.469	7.997	7.997	0.000	0.000	0.000	0.000
253	A	248	ASN	0	-0.028	-0.011	36.153	-0.120	-0.120	0.000	0.000	0.000	0.000
254	A	249	THR	0	0.050	0.061	36.029	0.185	0.185	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.027	0.002	33.869	-0.289	-0.289	0.000	0.000	0.000	0.000
256	A	251	ASP	-1	-0.795	-0.882	29.068	-10.642	-10.642	0.000	0.000	0.000	0.000
257	A	252	ILE	0	0.007	-0.008	30.734	-0.341	-0.341	0.000	0.000	0.000	0.000
258	A	253	SER	0	0.046	0.018	29.600	-0.043	-0.043	0.000	0.000	0.000	0.000
259	A	254	ALA	0	0.002	-0.004	26.547	-0.370	-0.370	0.000	0.000	0.000	0.000
260	A	255	VAL	0	0.006	0.022	25.908	-0.494	-0.494	0.000	0.000	0.000	0.000
261	A	256	PRO	0	0.016	0.012	26.444	-0.414	-0.414	0.000	0.000	0.000	0.000
262	A	257	ILE	0	0.009	0.002	22.567	-0.434	-0.434	0.000	0.000	0.000	0.000
263	A	258	ILE	0	0.002	-0.004	21.820	-0.715	-0.715	0.000	0.000	0.000	0.000
264	A	259	ARG	1	0.867	0.931	21.580	10.656	10.656	0.000	0.000	0.000	0.000
265	A	260	LYS	1	0.891	0.967	19.273	15.029	15.029	0.000	0.000	0.000	0.000
266	A	261	GLU	-1	-0.822	-0.916	17.402	-17.389	-17.389	0.000	0.000	0.000	0.000
267	A	262	SER	0	-0.061	-0.041	16.741	-1.187	-1.187	0.000	0.000	0.000	0.000
268	A	263	HIS	0	-0.017	0.002	15.024	1.647	1.647	0.000	0.000	0.000	0.000
269	A	264	LEU	0	-0.016	0.003	18.353	0.497	0.497	0.000	0.000	0.000	0.000
270	A	265	PRO	0	0.003	0.004	21.309	0.365	0.365	0.000	0.000	0.000	0.000
271	A	266	ILE	0	-0.034	-0.016	25.018	-0.148	-0.148	0.000	0.000	0.000	0.000
272	A	267	LEU	0	0.002	0.017	26.855	0.415	0.415	0.000	0.000	0.000	0.000
273	A	268	VAL	0	0.033	0.000	30.114	-0.192	-0.192	0.000	0.000	0.000	0.000
274	A	269	ASP	-1	-0.748	-0.848	32.920	-8.712	-8.712	0.000	0.000	0.000	0.000
275	A	270	PRO	0	-0.016	0.016	35.162	0.043	0.043	0.000	0.000	0.000	0.000
276	A	271	SER	0	0.029	0.022	38.406	0.291	0.291	0.000	0.000	0.000	0.000
277	A	272	HIS	1	0.709	0.810	36.647	8.514	8.514	0.000	0.000	0.000	0.000
278	A	273	SER	0	-0.023	-0.002	36.034	0.045	0.045	0.000	0.000	0.000	0.000
279	A	274	GLY	0	0.067	0.019	37.824	0.113	0.113	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.026	-0.011	41.402	0.138	0.138	0.000	0.000	0.000	0.000
281	A	276	ARG	1	0.802	0.867	43.021	6.928	6.928	0.000	0.000	0.000	0.000
282	A	277	ARG	1	0.939	0.969	45.479	6.263	6.263	0.000	0.000	0.000	0.000
283	A	278	ASP	-1	-0.799	-0.886	47.502	-6.659	-6.659	0.000	0.000	0.000	0.000
284	A	279	LEU	0	-0.035	-0.013	43.416	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	280	VAL	0	0.021	0.021	41.636	-0.156	-0.156	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.059	0.048	42.051	-0.223	-0.223	0.000	0.000	0.000	0.000
287	A	282	PRO	0	-0.016	-0.015	42.983	-0.136	-0.136	0.000	0.000	0.000	0.000
288	A	283	LEU	0	-0.016	-0.011	38.891	-0.164	-0.164	0.000	0.000	0.000	0.000
289	A	284	SER	0	0.002	-0.016	38.327	-0.310	-0.310	0.000	0.000	0.000	0.000
290	A	285	ARG	1	0.801	0.867	38.775	6.853	6.853	0.000	0.000	0.000	0.000
291	A	286	ALA	0	-0.010	0.002	37.589	-0.112	-0.112	0.000	0.000	0.000	0.000
292	A	287	ALA	0	-0.006	-0.007	34.622	-0.238	-0.238	0.000	0.000	0.000	0.000
293	A	288	ILE	0	0.003	0.004	34.263	-0.286	-0.286	0.000	0.000	0.000	0.000
294	A	289	ALA	0	0.004	0.004	35.590	-0.137	-0.137	0.000	0.000	0.000	0.000
295	A	290	VAL	0	-0.068	-0.031	31.759	-0.100	-0.100	0.000	0.000	0.000	0.000
296	A	291	GLY	0	0.026	0.025	31.537	-0.343	-0.343	0.000	0.000	0.000	0.000
297	A	292	ALA	0	-0.045	-0.030	30.231	-0.435	-0.435	0.000	0.000	0.000	0.000
298	A	293	HIS	0	0.028	0.024	25.563	0.057	0.057	0.000	0.000	0.000	0.000
299	A	294	GLY	0	0.063	0.023	30.662	0.068	0.068	0.000	0.000	0.000	0.000
300	A	295	ILE	0	-0.093	-0.040	33.309	-0.122	-0.122	0.000	0.000	0.000	0.000
301	A	296	ILE	0	-0.029	-0.005	33.377	0.052	0.052	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.006	-0.016	35.986	0.053	0.053	0.000	0.000	0.000	0.000
303	A	298	GLU	-1	-0.796	-0.902	39.720	-7.905	-7.905	0.000	0.000	0.000	0.000
304	A	299	VAL	0	-0.013	-0.005	42.263	0.120	0.120	0.000	0.000	0.000	0.000
305	A	300	HIS	0	-0.037	-0.035	45.292	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	301	PRO	0	0.064	0.043	48.269	0.033	0.033	0.000	0.000	0.000	0.000
307	A	302	GLU	-1	-0.822	-0.898	51.867	-5.509	-5.509	0.000	0.000	0.000	0.000
308	A	303	PRO	0	-0.026	-0.019	49.580	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	304	GLU	-1	-0.998	-1.003	51.128	-5.836	-5.836	0.000	0.000	0.000	0.000
310	A	305	LYS	1	0.816	0.885	53.622	5.601	5.601	0.000	0.000	0.000	0.000
311	A	306	ALA	0	-0.046	0.003	48.452	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	307	LEU	0	-0.004	0.004	48.679	0.013	0.013	0.000	0.000	0.000	0.000
313	A	308	SER	0	-0.046	-0.010	44.330	-0.176	-0.176	0.000	0.000	0.000	0.000
314	A	309	ASP	-1	-0.778	-0.907	41.314	-7.738	-7.738	0.000	0.000	0.000	0.000
315	A	310	GLY	0	0.114	0.071	45.027	-0.061	-0.061	0.000	0.000	0.000	0.000
316	A	311	LYS	1	0.892	0.963	46.783	6.872	6.872	0.000	0.000	0.000	0.000
317	A	312	GLN	0	-0.047	-0.038	41.962	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	313	SER	0	-0.025	0.004	44.408	-0.143	-0.143	0.000	0.000	0.000	0.000
319	A	314	LEU	0	0.002	0.001	44.980	0.163	0.163	0.000	0.000	0.000	0.000
320	A	315	ASP	-1	-0.790	-0.900	47.607	-6.225	-6.225	0.000	0.000	0.000	0.000
321	A	316	PHE	0	0.054	0.004	48.883	-0.130	-0.130	0.000	0.000	0.000	0.000
322	A	317	GLU	-1	-0.798	-0.881	50.179	-6.084	-6.084	0.000	0.000	0.000	0.000
323	A	318	LEU	0	-0.011	-0.007	49.236	-0.069	-0.069	0.000	0.000	0.000	0.000
324	A	319	PHE	0	-0.010	-0.012	42.129	-0.156	-0.156	0.000	0.000	0.000	0.000
325	A	320	LYS	1	0.869	0.924	46.563	5.934	5.934	0.000	0.000	0.000	0.000
326	A	321	GLU	-1	-0.877	-0.933	48.404	-6.463	-6.463	0.000	0.000	0.000	0.000
327	A	322	LEU	0	-0.015	-0.010	41.825	-0.100	-0.100	0.000	0.000	0.000	0.000
328	A	323	VAL	0	0.007	-0.003	43.411	-0.165	-0.165	0.000	0.000	0.000	0.000
329	A	324	GLN	0	-0.052	-0.025	45.029	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	325	GLU	-1	-0.829	-0.892	45.416	-6.878	-6.878	0.000	0.000	0.000	0.000
331	A	326	MET	0	-0.036	-0.017	40.373	-0.195	-0.195	0.000	0.000	0.000	0.000
332	A	327	LYS	1	0.913	0.967	41.832	7.027	7.027	0.000	0.000	0.000	0.000
333	A	328	LYS	1	0.989	1.001	43.584	6.589	6.589	0.000	0.000	0.000	0.000
334	A	329	LEU	0	-0.037	-0.018	41.011	0.012	0.012	0.000	0.000	0.000	0.000
335	A	330	ALA	0	0.007	-0.003	39.215	-0.132	-0.132	0.000	0.000	0.000	0.000
336	A	331	ASP	-1	-0.922	-0.954	39.773	-7.439	-7.439	0.000	0.000	0.000	0.000
337	A	332	ALA	0	-0.071	-0.037	41.872	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	333	LEU	0	-0.054	-0.027	36.930	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	334	GLY	0	-0.020	0.013	36.621	-0.240	-0.240	0.000	0.000	0.000	0.000
340	A	335	VAL	0	-0.055	-0.022	33.782	-0.271	-0.271	0.000	0.000	0.000	0.000
341	A	336	LYS	1	0.935	0.964	35.549	8.284	8.284	0.000	0.000	0.000	0.000
342	A	337	VAL	0	-0.001	-0.013	36.181	-0.203	-0.203	0.000	0.000	0.000	0.000
343	A	338	ASN	-1	-0.823	-0.895	33.641	-8.564	-8.564	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:HIS)