FMO DATABASE

FMODB ID: QLYRY

Calculation Name: 1VK0-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FNG3

Base Structure: X-ray

Registration Date: 2025-10-05

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2383291.309702
FMO2-HF: Nuclear repulsion	2303377.627872
FMO2-HF: Total energy	-79913.68183
FMO2-MP2: Total energy	-80151.872129

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:SER)

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

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.
-93.008	-91.73	-0.009	-0.483	-0.786	0.001

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.908

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	0.021	0.003	3.839	2.034	3.312	-0.009	-0.483	-0.786	0.001
4	A	4	PHE	0	0.040	0.005	6.179	1.135	1.135	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.877	-0.926	7.636	-32.807	-32.807	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.030	0.030	9.678	1.288	1.288	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.003	0.014	13.252	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.940	0.980	14.663	18.436	18.436	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.051	0.023	17.080	0.557	0.557	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.888	0.957	20.760	11.734	11.734	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.021	0.029	21.982	0.476	0.476	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.002	-0.011	25.275	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.804	-0.865	25.676	-12.046	-12.046	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.070	-0.037	26.141	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.074	-0.066	21.739	-0.606	-0.606	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.022	-0.040	18.154	0.366	0.366	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.057	0.051	18.118	-0.658	-0.658	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.075	-0.049	10.591	0.644	0.644	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.004	-0.021	14.450	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.849	0.918	8.597	31.592	31.592	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.023	13.227	1.094	1.094	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.048	-0.021	10.942	-1.547	-1.547	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.808	-0.855	14.584	-15.794	-15.794	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.043	-0.032	15.515	-1.189	-1.189	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.048	0.026	16.677	1.143	1.143	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.004	-0.018	17.890	-0.669	-0.669	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.024	-0.012	15.753	0.116	0.116	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.011	0.013	12.289	-0.965	-0.965	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.789	-0.874	9.361	-27.613	-27.613	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.037	0.012	9.950	-2.341	-2.341	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.026	-0.017	10.625	-0.710	-0.710	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.020	-0.007	5.631	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.016	0.001	6.669	-2.177	-2.177	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.031	0.018	9.695	1.388	1.388	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.056	-0.055	9.625	2.394	2.394	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.002	0.012	6.179	0.842	0.842	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.020	0.023	10.521	1.441	1.441	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.893	0.945	13.229	21.898	21.898	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.945	-0.970	10.074	-26.374	-26.374	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.746	-0.827	13.640	-17.706	-17.706	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.022	-0.012	15.194	1.286	1.286	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.091	-0.054	17.478	1.021	1.021	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.073	-0.028	14.560	0.786	0.786	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.048	-0.039	15.700	1.112	1.112	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.000	0.010	19.490	0.572	0.572	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.041	0.021	21.180	0.099	0.099	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.849	0.919	21.786	14.287	14.287	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.059	0.046	22.825	0.287	0.287	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.052	-0.018	19.254	-0.953	-0.953	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.008	0.022	21.752	0.537	0.537	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.044	-0.041	21.997	-0.893	-0.893	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.787	-0.878	23.921	-11.209	-11.209	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.027	-0.014	24.327	-0.786	-0.786	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.046	-0.032	23.687	0.140	0.140	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.011	-0.032	27.311	-0.372	-0.372	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.941	29.988	-10.158	-10.158	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.007	0.008	31.720	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.041	0.028	35.116	0.181	0.181	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.013	-0.017	36.303	0.170	0.170	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.018	-0.005	37.475	0.229	0.229	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.743	-0.848	39.481	-7.789	-7.789	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.073	-0.052	41.156	0.280	0.280	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.806	-0.856	42.358	-7.016	-7.016	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.061	-0.046	44.820	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.794	0.876	42.598	7.359	7.359	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.016	0.008	40.329	0.134	0.134	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.866	0.935	41.284	7.041	7.041	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.052	0.040	37.900	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.023	-0.018	36.740	-0.259	-0.259	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.060	-0.026	36.019	-0.170	-0.170	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.020	-0.011	33.604	-0.312	-0.312	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.028	-0.003	29.739	-0.252	-0.252	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.021	0.001	24.393	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.026	-0.003	25.908	-0.487	-0.487	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.021	-0.033	21.802	-0.698	-0.698	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.002	0.014	19.941	0.516	0.516	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.853	0.940	20.269	12.132	12.132	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.038	-0.022	16.969	0.377	0.377	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.012	-0.023	18.182	-0.697	-0.697	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.042	-0.044	16.773	0.340	0.340	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.850	0.906	19.335	12.666	12.666	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.020	-0.027	15.850	0.914	0.914	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.032	-0.004	12.150	-0.978	-0.978	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.016	0.008	15.647	1.455	1.455	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.056	-0.019	12.570	-1.180	-1.180	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.046	0.014	15.751	1.207	1.207	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.016	14.170	-1.278	-1.278	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.885	0.896	17.725	16.886	16.886	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.004	19.367	-0.892	-0.892	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.016	0.010	20.397	0.496	0.496	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.900	0.929	23.288	11.040	11.040	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.046	-0.012	25.580	0.255	0.255	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.050	0.014	23.274	-0.588	-0.588	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.036	0.009	20.866	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.832	-0.931	20.616	-13.591	-13.591	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.045	-0.033	15.485	0.864	0.864	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.046	0.022	16.624	-0.837	-0.837	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.849	0.928	19.037	13.496	13.496	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.837	-0.904	15.086	-18.926	-18.926	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.023	0.018	17.254	-0.150	-0.150	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.033	-0.028	18.783	0.222	0.222	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.821	0.877	17.017	16.981	16.981	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.040	-0.011	16.181	0.149	0.149	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.100	0.040	19.287	0.237	0.237	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.014	0.021	22.621	0.617	0.617	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.014	0.001	20.813	0.633	0.633	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.976	0.975	22.991	10.943	10.943	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.081	-0.035	19.176	0.205	0.205	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.045	0.034	20.054	-0.211	-0.211	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.013	0.021	23.421	0.479	0.479	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.030	-0.015	20.825	-0.412	-0.412	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.015	0.009	25.595	0.550	0.550	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.054	0.027	26.620	-0.494	-0.494	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.012	-0.019	29.040	0.351	0.351	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.053	-0.046	32.109	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.002	0.013	29.468	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.981	-0.986	32.641	-8.286	-8.286	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.855	-0.941	35.387	-8.305	-8.305	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.824	-0.903	30.214	-10.362	-10.362	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.050	-0.039	29.804	-0.293	-0.293	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.812	-0.876	32.114	-8.767	-8.767	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.040	0.017	32.969	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.046	-0.028	26.705	-0.252	-0.252	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.781	0.883	30.053	9.024	9.024	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.920	-0.968	32.249	-8.371	-8.371	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.052	-0.044	32.152	0.245	0.245	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.004	0.010	27.244	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.020	0.040	28.436	-0.346	-0.346	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.083	-0.040	23.359	-0.253	-0.253	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.016	-0.019	27.290	0.297	0.297	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.029	0.019	25.314	-0.377	-0.377	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.773	0.867	25.712	12.034	12.034	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	-0.026	26.967	0.743	0.743	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.020	0.012	27.393	-0.494	-0.494	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.023	0.017	29.464	0.372	0.372	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.037	0.019	31.095	-0.422	-0.422	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.024	0.000	30.946	0.319	0.319	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.062	0.031	33.543	0.148	0.148	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.876	0.932	36.576	8.333	8.333	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.030	0.015	33.724	0.163	0.163	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.035	0.014	36.202	0.134	0.134	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.049	-0.017	37.938	0.191	0.191	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.964	-0.993	40.709	-7.584	-7.584	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.003	0.005	38.786	0.179	0.179	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.784	0.875	37.533	8.444	8.444	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.010	0.026	42.370	0.181	0.181	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.103	-0.053	43.174	0.205	0.205	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.039	-0.008	43.597	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.002	-0.007	43.649	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.000	-0.007	39.256	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.833	-0.895	39.025	-7.994	-7.994	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.050	-0.009	39.579	-0.142	-0.142	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.049	-0.001	38.077	0.058	0.058	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.071	0.038	35.719	-0.182	-0.182	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.004	-0.009	29.363	0.219	0.219	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.853	0.890	32.758	8.664	8.664	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.799	-0.878	33.935	-7.987	-7.987	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.012	0.005	33.383	0.171	0.171	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.039	0.013	31.902	0.051	0.051	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.110	-0.060	33.811	0.171	0.171	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.846	0.909	36.923	7.688	7.688	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.015	0.019	34.606	0.192	0.192	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.009	-0.013	31.132	0.079	0.079	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.095	-0.034	35.523	0.178	0.178	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.004	0.008	32.108	0.166	0.166	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.899	-0.958	33.537	-8.957	-8.957	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.021	0.003	32.105	-0.371	-0.371	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.025	0.018	33.709	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.050	-0.048	27.533	0.496	0.496	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.019	0.002	28.956	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.775	-0.856	31.308	-8.834	-8.834	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.065	-0.027	33.167	0.199	0.199	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.028	-0.011	27.839	0.086	0.086	0.000	0.000	0.000	0.000
174	A	174	GLU	0	-0.062	-0.075	31.393	0.188	0.188	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.027	-0.010	33.865	0.167	0.167	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.797	0.900	31.864	10.025	10.025	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.089	0.048	27.971	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.900	-0.966	32.770	-8.877	-8.877	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.836	0.911	34.479	8.165	8.165	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.026	0.019	29.990	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.021	0.016	28.064	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.000	-0.020	23.743	-0.144	-0.144	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.923	-0.966	21.008	-15.282	-15.282	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.759	-0.875	23.400	-10.708	-10.708	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.035	-0.016	26.293	-0.320	-0.320	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.026	-0.008	18.618	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.851	-0.911	22.524	-12.428	-12.428	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.006	0.000	23.547	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.017	0.016	23.740	0.092	0.092	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.021	-0.009	20.653	-0.153	-0.153	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.021	-0.010	22.406	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.802	-0.904	25.315	-10.478	-10.478	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.008	0.004	22.999	0.166	0.166	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.028	0.006	22.719	0.319	0.319	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.025	0.001	24.201	0.328	0.328	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.013	0.000	27.071	0.321	0.321	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.039	-0.012	22.395	0.061	0.061	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.005	-0.003	25.699	0.382	0.382	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.024	-0.001	28.485	0.321	0.321	0.000	0.000	0.000	0.000
200	A	200	TRP	0	0.002	-0.008	26.987	0.356	0.356	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.821	-0.921	25.843	-12.140	-12.140	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.029	-0.001	28.994	0.346	0.346	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.011	-0.014	32.783	0.175	0.175	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.081	-0.038	30.441	0.058	0.058	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-1.046	-1.020	31.273	-10.024	-10.024	0.000	0.000	0.000	0.000
206	A	206	GLU	-2	-1.769	-1.844	34.347	-16.527	-16.527	0.000	0.000	0.000	0.000

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