FMO DATABASE

FMODB ID: 2MJ3R

Calculation Name: 1V6A-A-Xray547

Preferred Name:

Target Type:

Ligand Name: alpha-d-glucopyranose

Ligand 3-letter code: GLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V6A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9W7K5

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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4806682.169036
FMO2-HF: Nuclear repulsion	4678893.512045
FMO2-HF: Total energy	-127788.656991
FMO2-MP2: Total energy	-128157.337557

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:ALA)

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

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.
-53.379	-53.58	17.388	-10.196	-6.991	-0.113

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.790 / q_NPA : 0.882

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	THR	0	0.023	-0.002	3.879	-3.399	-2.427	-0.009	-0.494	-0.469	0.001
5	A	5	GLU	-1	-0.770	-0.889	1.750	-123.685	-125.230	17.393	-9.623	-6.225	-0.114
6	A	6	LYS	1	0.907	0.959	3.540	48.360	48.732	0.004	-0.079	-0.297	0.000
4	A	4	LYS	1	1.012	1.005	6.756	29.905	29.905	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.019	0.014	5.776	4.214	4.214	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.020	-0.016	8.662	3.134	3.134	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.003	0.007	9.096	-2.873	-2.873	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.011	-0.008	10.290	1.489	1.489	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	-0.005	12.971	-0.194	-0.194	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.036	-0.011	15.898	1.162	1.162	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.933	0.943	17.750	15.311	15.311	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.932	-0.942	20.035	-12.297	-12.297	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.885	-0.945	20.361	-15.666	-15.666	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.057	-0.020	20.278	0.388	0.388	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.026	0.000	22.893	0.297	0.297	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.022	0.006	25.766	0.442	0.442	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.049	-0.015	27.450	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.012	-0.029	29.468	0.397	0.397	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.028	-0.034	32.571	0.501	0.501	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.787	0.929	29.966	10.572	10.572	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.001	0.008	33.773	0.341	0.341	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.020	-0.002	34.915	-0.334	-0.334	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.057	-0.018	37.049	0.291	0.291	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.016	0.005	38.443	-0.165	-0.165	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.009	0.019	40.558	0.259	0.259	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.001	-0.017	37.144	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.009	40.602	0.036	0.036	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.006	-0.010	43.373	-0.124	-0.124	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.009	0.000	45.089	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.042	0.033	42.432	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	33	MET	0	0.017	0.017	36.520	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.005	0.006	40.595	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.001	0.002	42.364	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.011	0.011	36.934	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.028	0.011	36.963	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.043	-0.038	38.824	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.034	-0.030	36.927	0.060	0.060	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.014	0.003	32.735	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.012	0.003	35.904	-0.099	-0.099	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.817	0.920	38.004	7.574	7.574	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.875	-0.941	34.651	-9.250	-9.250	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.092	-0.047	36.210	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.022	-0.038	33.365	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.737	-0.832	29.346	-10.504	-10.504	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.821	-0.908	27.257	-12.135	-12.135	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.008	0.012	30.200	0.403	0.403	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.004	0.000	31.137	-0.334	-0.334	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.009	-0.008	32.972	0.396	0.396	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.024	0.007	34.305	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.788	-0.894	36.856	-7.520	-7.520	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.012	-0.009	38.263	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.058	-0.022	39.214	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.908	-0.966	33.140	-9.495	-9.495	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.927	33.992	-9.285	-9.285	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.792	0.904	34.771	7.905	7.905	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.003	34.019	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.991	0.991	26.505	11.212	11.212	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.002	0.004	31.033	-0.331	-0.331	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.822	-0.935	33.073	-8.505	-8.505	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.016	-0.009	30.368	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.029	-0.008	26.643	-0.248	-0.248	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.920	-0.957	29.604	-9.674	-9.674	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.015	-0.016	31.874	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.085	-0.042	26.376	-0.259	-0.259	0.000	0.000	0.000	0.000
67	A	67	HIS	0	0.023	0.020	26.302	-0.616	-0.616	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.003	0.012	28.598	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.023	-0.048	26.152	0.164	0.164	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.069	-0.018	25.992	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.045	-0.028	28.134	0.105	0.105	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.005	0.008	30.346	0.419	0.419	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.914	0.963	29.785	9.754	9.754	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.057	-0.017	29.417	0.082	0.082	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.019	0.000	21.366	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.859	0.912	23.161	12.386	12.386	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.060	0.036	26.334	0.493	0.493	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.035	-0.015	26.195	-0.471	-0.471	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.032	-0.003	28.852	0.422	0.422	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.854	-0.907	30.058	-10.705	-10.705	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.940	0.962	32.045	9.064	9.064	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.829	-0.879	32.399	-9.167	-9.167	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.045	-0.007	33.513	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.049	-0.016	31.058	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.007	0.009	29.280	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.058	-0.052	31.161	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.006	0.021	31.205	0.162	0.162	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.017	-0.012	30.754	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.013	-0.006	34.070	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.883	0.924	36.030	8.968	8.968	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.008	-0.006	38.459	0.259	0.259	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.010	0.000	39.026	-0.230	-0.230	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.015	0.007	41.093	0.246	0.246	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.006	-0.002	42.629	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.037	-0.037	43.780	0.193	0.193	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.022	0.023	44.211	0.110	0.110	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.049	0.027	46.241	0.079	0.079	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.034	-0.013	49.809	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.955	0.983	51.008	6.327	6.327	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.038	0.016	53.403	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.040	-0.015	57.037	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.896	-0.946	59.529	-5.058	-5.058	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.007	-0.004	63.013	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.795	-0.850	59.386	-5.519	-5.519	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.039	0.016	63.685	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	ARG	1	1.011	0.990	62.479	4.905	4.905	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.016	0.013	62.039	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.020	-0.014	60.079	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.023	0.016	56.768	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.009	0.007	57.058	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.034	0.017	56.647	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.781	0.856	54.503	5.667	5.667	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.003	-0.009	52.569	-0.267	-0.267	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.014	51.922	-0.158	-0.158	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.006	-0.009	52.188	-0.083	-0.083	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.001	0.012	47.234	-0.122	-0.122	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.002	-0.016	47.703	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.884	0.930	47.987	5.834	5.834	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.013	0.008	44.979	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.005	0.002	43.001	-0.202	-0.202	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.013	0.005	43.182	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.058	0.023	44.028	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.065	-0.039	39.927	-0.320	-0.320	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.016	0.013	39.250	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.015	-0.011	39.562	-0.191	-0.191	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.874	0.947	37.811	8.134	8.134	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.021	0.011	34.176	-0.168	-0.168	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.022	0.020	35.530	-0.355	-0.355	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.061	0.046	37.602	0.218	0.218	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.055	-0.037	39.399	0.399	0.399	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.041	0.004	39.788	0.077	0.077	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.001	0.011	41.285	0.237	0.237	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.010	-0.002	43.295	-0.156	-0.156	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.004	-0.001	45.057	0.159	0.159	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.001	0.002	46.348	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.009	-0.011	46.982	0.118	0.118	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.026	-0.028	48.415	0.074	0.074	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.034	0.016	50.539	0.165	0.165	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.010	0.006	54.330	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.071	0.023	52.716	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.801	-0.848	54.880	-5.631	-5.631	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.012	0.003	57.006	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.022	0.007	52.133	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.042	-0.030	52.039	-0.159	-0.159	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.019	0.014	53.359	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.005	-0.003	52.534	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.025	0.006	49.235	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.033	0.006	50.185	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.846	0.925	52.186	5.586	5.586	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.009	-0.007	49.588	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.055	-0.041	47.162	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.011	0.012	47.983	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.030	-0.007	45.183	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.000	0.004	48.494	0.153	0.153	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.953	0.955	50.863	5.558	5.558	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.007	0.016	49.235	0.055	0.055	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.807	0.889	43.845	7.155	7.155	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.001	0.004	47.308	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.013	0.021	48.140	0.153	0.153	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.018	0.022	49.989	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.021	-0.053	49.945	0.092	0.092	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.021	0.007	51.805	0.045	0.045	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.012	-0.035	55.605	-0.052	-0.052	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.035	0.029	51.477	0.109	0.109	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.002	-0.011	52.546	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.777	-0.888	54.880	-5.541	-5.541	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.022	0.002	57.917	0.125	0.125	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.030	-0.009	54.955	0.047	0.047	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.898	0.937	55.810	5.761	5.761	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.031	0.016	58.955	0.060	0.060	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.866	0.932	57.395	5.638	5.638	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.084	-0.036	57.892	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.027	0.012	59.901	0.043	0.043	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.046	-0.010	63.279	0.069	0.069	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.039	0.000	61.944	0.063	0.063	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.892	-0.951	61.052	-5.290	-5.290	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.830	0.928	64.133	4.634	4.634	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.034	-0.019	66.362	0.085	0.085	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.027	65.263	0.021	0.021	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.061	-0.033	62.653	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.057	0.045	53.972	0.033	0.033	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.076	0.023	56.374	0.046	0.046	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.071	-0.052	55.532	0.027	0.027	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.028	-0.027	57.558	0.026	0.026	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.011	0.034	61.084	0.126	0.126	0.000	0.000	0.000	0.000
186	A	186	HIS	0	-0.015	-0.004	59.353	-0.136	-0.136	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.066	0.019	62.376	0.115	0.115	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.021	-0.016	58.048	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.033	0.027	61.340	0.097	0.097	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.026	0.006	61.189	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.038	0.002	62.525	0.070	0.070	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.850	-0.902	61.422	-5.117	-5.117	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.094	-0.056	57.037	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.024	0.025	60.354	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.905	-0.959	62.300	-4.937	-4.937	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.034	-0.022	65.870	0.090	0.090	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.071	-0.013	63.230	0.045	0.045	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.010	-0.022	65.270	0.072	0.072	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.013	0.006	65.955	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.009	-0.003	66.039	0.082	0.082	0.000	0.000	0.000	0.000
201	A	201	TRP	0	0.066	0.014	68.313	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.025	-0.007	70.862	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.013	0.013	67.196	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.041	-0.016	66.757	-0.086	-0.086	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.054	-0.033	65.248	0.062	0.062	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.057	0.026	65.412	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.010	-0.005	65.142	0.064	0.064	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.018	0.018	66.177	0.042	0.042	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.014	-0.011	68.137	0.070	0.070	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.011	-0.010	70.576	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.030	0.012	69.410	0.055	0.055	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.035	0.006	72.824	0.043	0.043	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.032	-0.017	74.975	0.057	0.057	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.043	-0.013	74.254	0.058	0.058	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.056	-0.042	76.504	0.104	0.104	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.025	0.005	77.497	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.884	-0.941	79.458	-3.960	-3.960	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.044	0.001	70.859	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.023	-0.020	74.260	-0.024	-0.024	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.080	-0.059	75.012	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.905	-0.963	78.511	-4.106	-4.106	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.899	0.954	80.833	3.898	3.898	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.756	-0.861	75.869	-4.287	-4.287	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.866	0.926	79.566	3.985	3.985	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.854	-0.905	75.218	-4.342	-4.342	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.853	-0.925	74.548	-4.479	-4.479	0.000	0.000	0.000	0.000
227	A	227	TRP	0	0.021	-0.012	68.418	-0.136	-0.136	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.932	0.970	70.654	4.320	4.320	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.048	-0.023	70.645	-0.089	-0.089	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.024	0.018	65.981	-0.076	-0.076	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.025	-0.018	65.532	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.869	0.932	66.073	4.749	4.749	0.000	0.000	0.000	0.000
233	A	233	MET	0	0.052	0.015	64.243	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.055	0.004	60.957	-0.114	-0.114	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.051	-0.018	61.367	-0.102	-0.102	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.772	-0.883	62.242	-4.976	-4.976	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.048	-0.049	59.112	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.068	-0.035	57.545	-0.101	-0.101	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.043	0.018	58.276	-0.063	-0.063	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.801	-0.899	60.800	-5.100	-5.100	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.009	-0.015	54.605	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.061	-0.027	55.617	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.840	0.920	57.338	4.989	4.989	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.015	0.008	58.554	0.020	0.020	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.824	0.911	50.137	6.347	6.347	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.020	0.022	53.352	-0.142	-0.142	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.003	-0.007	48.161	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.031	0.022	52.234	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.042	0.001	46.824	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	250	TRP	0	0.046	0.023	43.264	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.048	0.022	47.784	-0.071	-0.071	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.022	0.014	48.514	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.011	0.008	45.316	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	254	MET	0	0.033	0.006	45.140	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.012	0.007	46.853	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.044	0.015	45.132	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.062	0.026	42.621	-0.084	-0.084	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.966	-0.977	43.968	-6.756	-6.756	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.010	0.007	46.704	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.002	-0.011	41.626	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.038	0.034	42.642	-0.287	-0.287	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.024	-0.044	43.684	-0.061	-0.061	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.001	0.013	42.952	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.012	-0.012	38.254	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.881	0.938	39.783	7.849	7.849	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.041	-0.015	42.537	0.195	0.195	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.001	0.002	45.307	0.119	0.119	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.947	0.983	47.995	6.761	6.761	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.927	0.978	49.321	6.608	6.608	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.021	0.001	52.387	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.019	0.021	51.047	-0.101	-0.101	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.022	0.007	54.898	0.031	0.031	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.018	-0.008	52.026	-0.058	-0.058	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.030	-0.053	54.801	0.100	0.100	0.000	0.000	0.000	0.000
275	A	275	THR	0	0.047	-0.002	54.609	-0.174	-0.174	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.038	0.006	56.676	0.102	0.102	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.012	-0.005	59.106	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.940	0.980	62.509	5.073	5.073	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.011	-0.002	64.576	-0.046	-0.046	0.000	0.000	0.000	0.000
280	A	280	MET	0	-0.057	-0.020	63.121	0.021	0.021	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.818	0.887	65.884	4.820	4.820	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.059	0.035	69.878	0.026	0.026	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.017	0.006	65.905	0.034	0.034	0.000	0.000	0.000	0.000
284	A	284	ASN	0	0.005	-0.007	68.569	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.839	-0.925	66.414	-4.786	-4.786	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.924	-0.967	60.644	-5.435	-5.435	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.004	0.015	61.475	-0.080	-0.080	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.043	-0.023	54.258	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.035	0.013	59.430	0.058	0.058	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.007	0.013	58.122	-0.110	-0.110	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.015	0.005	58.806	0.131	0.131	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.010	0.012	58.265	-0.124	-0.124	0.000	0.000	0.000	0.000
293	A	293	CYS	0	-0.029	-0.007	55.081	0.080	0.080	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.012	-0.002	52.758	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.021	-0.007	48.972	-0.070	-0.070	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.002	-0.004	47.216	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.014	-0.004	42.212	0.115	0.115	0.000	0.000	0.000	0.000
298	A	298	SER	0	-0.040	-0.017	44.109	-0.063	-0.063	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.021	0.016	46.582	0.092	0.092	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.027	-0.029	47.873	0.028	0.028	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.068	-0.067	50.581	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.842	-0.888	53.234	-5.791	-5.791	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.002	-0.025	56.657	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.012	-0.002	59.411	0.078	0.078	0.000	0.000	0.000	0.000
305	A	305	HIS	0	0.012	-0.001	62.103	0.055	0.055	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.011	0.006	64.143	0.042	0.042	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.009	-0.026	67.128	0.035	0.035	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.031	0.011	67.510	0.019	0.019	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.946	0.966	71.518	4.483	4.483	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.028	0.007	74.146	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.890	-0.944	75.972	-4.191	-4.191	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.789	-0.902	70.654	-4.622	-4.622	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.844	-0.919	70.787	-4.614	-4.614	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.904	0.942	71.741	4.186	4.186	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.050	-0.009	70.148	0.032	0.032	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.008	0.011	65.645	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	317	VAL	0	0.024	0.017	68.190	-0.054	-0.054	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.998	1.009	70.363	4.403	4.403	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.010	-0.022	65.642	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.036	-0.012	66.002	-0.068	-0.068	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.861	-0.938	67.076	-4.484	-4.484	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.079	-0.049	66.689	0.013	0.013	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.044	-0.020	61.536	-0.050	-0.050	0.000	0.000	0.000	0.000
324	A	324	TRP	0	0.041	0.000	62.885	-0.072	-0.072	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.039	-0.021	65.995	0.014	0.014	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.043	-0.022	62.398	0.008	0.008	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.031	-0.051	60.641	-0.037	-0.037	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.895	0.962	62.457	4.640	4.640	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.903	-0.936	65.009	-4.816	-4.816	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.084	-0.035	58.543	-0.058	-0.058	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.045	-0.022	58.239	0.039	0.039	0.000	0.000	0.000	0.000
332	A	332	LEU	-1	-0.824	-0.904	54.730	-6.003	-6.003	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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