FMO DATABASE

FMODB ID: LQ489

Calculation Name: 1VGM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol

Ligand 3-letter code: SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q96ZM7

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	376
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6340539.644125
FMO2-HF: Nuclear repulsion	6192945.80554
FMO2-HF: Total energy	-147593.838585
FMO2-MP2: Total energy	-148028.666799

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:VAL)

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

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.
52.568	56.767	0.864	-1.634	-3.428	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.907

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	0.022	2.608	6.124	9.298	0.299	-1.353	-2.120	-0.007
4	A	6	SER	0	0.057	0.026	3.970	0.577	0.676	0.004	-0.039	-0.063	0.000
361	A	363	LEU	0	-0.025	-0.019	2.709	0.130	0.892	0.562	-0.235	-1.089	-0.002
363	A	365	ILE	0	0.000	0.004	4.557	-2.690	-2.526	-0.001	-0.007	-0.156	0.000
5	A	7	ARG	1	0.927	0.948	5.040	47.863	47.863	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.056	0.022	9.080	0.887	0.887	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.033	-0.017	11.409	1.422	1.422	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.824	-0.888	12.863	-20.062	-20.062	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.036	-0.010	10.998	2.025	2.025	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.048	-0.024	12.638	0.126	0.126	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.011	0.010	15.253	0.481	0.481	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.025	-0.011	18.666	0.057	0.057	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.748	0.861	19.809	11.239	11.239	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.021	-0.011	23.484	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.037	-0.061	26.206	0.042	0.042	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.019	0.017	29.258	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.067	-0.018	30.808	0.288	0.288	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.014	-0.033	30.146	0.385	0.385	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.039	-0.012	30.377	-0.321	-0.321	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.003	-0.012	27.771	0.142	0.142	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.822	-0.883	29.943	-9.725	-9.725	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.037	-0.001	28.850	0.137	0.137	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.028	-0.015	28.903	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.054	-0.058	32.170	0.293	0.293	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.026	0.001	33.873	0.216	0.216	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.057	-0.027	34.298	0.255	0.255	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.020	0.012	32.421	-0.340	-0.340	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.916	0.962	34.504	8.670	8.670	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.005	0.002	33.738	-0.395	-0.395	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.862	0.913	34.529	8.773	8.773	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.019	0.005	36.959	0.178	0.178	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.014	0.007	38.531	0.140	0.140	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.824	-0.915	39.325	-8.181	-8.181	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.002	-0.003	37.406	0.137	0.137	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.077	-0.059	39.895	0.171	0.171	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.878	-0.943	43.083	-6.853	-6.853	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.050	-0.026	40.090	0.129	0.129	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.030	-0.015	42.042	0.051	0.051	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.058	-0.028	44.747	0.132	0.132	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.079	-0.040	47.634	0.214	0.214	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.027	0.008	45.865	0.077	0.077	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.017	-0.023	46.826	0.024	0.024	0.000	0.000	0.000	0.000
43	A	45	TYR	0	0.020	-0.008	39.246	-0.155	-0.155	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.809	-0.930	43.386	-6.730	-6.730	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.885	-0.926	45.335	-6.504	-6.504	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.011	0.018	38.427	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.014	0.001	40.442	-0.180	-0.180	0.000	0.000	0.000	0.000
48	A	50	HIS	0	-0.040	-0.038	41.091	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.020	0.013	39.705	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.033	-0.016	34.135	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.043	-0.012	37.038	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.076	-0.088	39.010	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.044	-0.005	39.489	0.056	0.056	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.858	-0.942	40.542	-7.233	-7.233	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.003	0.010	43.584	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	58	PRO	0	-0.044	0.006	45.949	0.088	0.088	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.044	0.017	48.559	0.122	0.122	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.982	0.975	52.046	5.698	5.698	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.014	-0.002	54.436	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.085	0.048	48.592	0.014	0.014	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.013	0.014	48.823	-0.059	-0.059	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.014	-0.019	50.626	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.023	-0.007	50.605	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.012	0.009	44.894	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.906	0.939	48.356	6.098	6.098	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.019	0.001	50.703	0.031	0.031	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.026	0.014	46.309	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.023	-0.010	45.815	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	71	ASN	0	-0.001	-0.014	48.213	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.941	-0.961	50.494	-6.101	-6.101	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.013	-0.017	46.403	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	74	PHE	0	0.004	0.005	46.868	-0.166	-0.166	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.856	-0.901	48.196	-6.517	-6.517	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.003	-0.017	44.663	-0.170	-0.170	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.041	0.024	44.988	0.136	0.136	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.900	-0.944	47.175	-6.255	-6.255	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.058	0.012	44.911	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.003	0.020	42.474	-0.142	-0.142	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.007	0.005	44.451	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.011	-0.007	47.014	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.015	-0.009	40.956	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.027	-0.012	41.822	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.029	-0.030	43.676	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.077	-0.020	44.408	0.072	0.072	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.024	0.001	39.392	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.017	0.001	40.705	0.111	0.111	0.000	0.000	0.000	0.000
87	A	89	ARG	1	1.013	1.028	41.474	6.462	6.462	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.015	-0.005	38.188	0.088	0.088	0.000	0.000	0.000	0.000
89	A	91	CYS	0	-0.057	-0.013	37.314	-0.281	-0.281	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.812	-0.912	32.320	-9.801	-9.801	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.059	0.023	35.310	0.072	0.072	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.021	0.011	30.859	0.130	0.130	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.004	-0.005	33.098	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.047	-0.013	33.903	0.097	0.097	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.006	0.004	35.243	0.095	0.095	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.864	-0.953	30.089	-10.478	-10.478	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.019	-0.016	33.859	0.049	0.049	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.011	-0.005	36.405	0.153	0.153	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.018	-0.006	35.169	0.151	0.151	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.043	0.024	35.663	0.020	0.020	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.052	-0.012	36.263	0.128	0.128	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.023	-0.015	39.116	0.179	0.179	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.004	-0.001	35.981	0.138	0.138	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.060	-0.043	37.993	0.087	0.087	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.067	-0.025	39.880	0.155	0.155	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.050	-0.033	41.689	0.130	0.130	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.950	-0.952	38.139	-8.074	-8.074	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.050	-0.009	37.703	0.102	0.102	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.958	0.962	37.765	7.076	7.076	0.000	0.000	0.000	0.000
110	A	112	TRP	0	0.015	-0.016	31.691	0.153	0.153	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.001	-0.012	37.133	0.090	0.090	0.000	0.000	0.000	0.000
112	A	114	ARG	1	1.006	1.005	38.200	7.684	7.684	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.072	-0.032	39.740	0.046	0.046	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.001	0.000	42.074	0.113	0.113	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.025	-0.027	36.603	0.024	0.024	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.905	0.980	39.285	7.634	7.634	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.757	-0.864	40.701	-7.142	-7.142	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.021	0.010	38.933	0.026	0.026	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.026	0.003	37.896	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.003	0.001	39.575	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.001	-0.002	42.814	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.003	-0.001	37.136	0.008	0.008	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.015	0.024	38.590	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.007	0.026	40.974	0.016	0.016	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.835	0.920	42.367	6.916	6.916	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.013	-0.027	37.970	-0.126	-0.126	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.016	0.023	40.907	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.008	-0.036	43.796	0.040	0.040	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.001	0.013	39.491	0.063	0.063	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.025	-0.026	40.354	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.021	0.013	42.025	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.040	-0.059	45.416	0.216	0.216	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.002	0.011	38.858	0.043	0.043	0.000	0.000	0.000	0.000
134	A	136	TYR	0	0.007	0.000	42.883	0.020	0.020	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.824	0.917	44.465	6.419	6.419	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.023	0.011	44.548	0.104	0.104	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.778	0.871	39.455	8.080	8.080	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.806	-0.877	44.670	-6.986	-6.986	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.077	-0.040	47.870	0.141	0.141	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.035	-0.004	49.922	0.174	0.174	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.865	0.921	51.058	5.685	5.685	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.047	0.016	50.299	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	145	LYS	0	-0.021	0.001	50.702	0.218	0.218	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.016	0.027	49.736	-0.166	-0.166	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.031	-0.013	47.763	0.112	0.112	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.910	-0.939	51.064	-5.608	-5.608	0.000	0.000	0.000	0.000
147	A	149	PRO	0	-0.008	-0.003	53.383	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.020	-0.017	52.792	0.095	0.095	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.933	-0.966	54.395	-5.578	-5.578	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.035	-0.017	50.057	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	153	TYR	0	0.027	-0.012	42.435	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.007	-0.001	46.845	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.829	-0.898	47.843	-5.803	-5.803	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.012	0.004	49.835	0.027	0.027	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.035	0.009	43.552	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.011	0.006	47.599	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.009	0.008	49.647	0.042	0.042	0.000	0.000	0.000	0.000
158	A	160	ALA	0	0.014	0.013	49.146	0.072	0.072	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.000	-0.011	46.772	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.034	-0.028	47.373	0.067	0.067	0.000	0.000	0.000	0.000
161	A	163	GLY	0	-0.079	-0.025	52.031	0.102	0.102	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.932	0.966	54.397	6.062	6.062	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.874	0.922	55.213	5.510	5.510	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.003	0.013	52.531	0.046	0.046	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.007	-0.021	54.732	0.072	0.072	0.000	0.000	0.000	0.000
166	A	168	GLN	0	0.067	0.017	54.057	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.927	-0.966	52.600	-5.925	-5.925	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.853	-0.921	50.259	-6.290	-6.290	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.012	0.001	49.121	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.931	0.967	48.652	5.887	5.887	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.043	0.022	46.587	-0.144	-0.144	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.019	0.027	42.058	-0.219	-0.219	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.804	-0.916	43.759	-7.161	-7.161	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.050	0.022	43.335	-0.186	-0.186	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.047	-0.051	40.692	-0.259	-0.259	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.055	-0.010	39.151	-0.274	-0.274	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.047	0.054	38.718	-0.290	-0.290	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.029	-0.013	37.795	-0.275	-0.275	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.039	-0.044	32.774	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.012	0.017	33.500	-0.297	-0.297	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.782	-0.892	29.693	-10.751	-10.751	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.047	-0.040	27.924	0.435	0.435	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.852	-0.913	23.839	-12.843	-12.843	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.036	0.013	21.716	0.325	0.325	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.019	0.025	21.499	-0.789	-0.789	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.036	0.005	20.760	0.072	0.072	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.049	0.045	21.755	-0.129	-0.129	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.055	0.021	24.704	0.262	0.262	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.016	-0.004	18.521	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.005	-0.003	21.953	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.027	0.026	23.237	0.204	0.204	0.000	0.000	0.000	0.000
192	A	194	LEU	0	0.000	0.006	23.138	0.234	0.234	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.003	0.000	19.737	0.085	0.085	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.014	0.036	22.761	0.147	0.147	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.042	0.016	26.190	0.282	0.282	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.042	-0.043	23.475	0.153	0.153	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.112	-0.085	25.028	0.158	0.158	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.039	-0.012	27.255	0.296	0.296	0.000	0.000	0.000	0.000
199	A	201	SER	0	0.010	0.017	29.640	0.449	0.449	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.654	-0.800	31.310	-8.925	-8.925	0.000	0.000	0.000	0.000
201	A	203	MET	0	0.005	0.013	33.093	-0.228	-0.228	0.000	0.000	0.000	0.000
202	A	204	TYR	0	0.030	0.011	34.032	-0.124	-0.124	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.011	-0.027	31.382	-0.248	-0.248	0.000	0.000	0.000	0.000
204	A	206	CYS	0	-0.124	-0.056	29.287	-0.503	-0.503	0.000	0.000	0.000	0.000
205	A	207	ILE	0	-0.002	-0.005	29.278	-0.380	-0.380	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.004	0.012	30.242	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.011	-0.004	25.803	-0.294	-0.294	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.032	-0.010	26.291	-0.481	-0.481	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.015	-0.009	27.661	-0.254	-0.254	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.061	0.033	26.640	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.065	-0.035	23.330	-0.385	-0.385	0.000	0.000	0.000	0.000
212	A	214	LEU	0	-0.048	-0.030	24.713	-0.311	-0.311	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.904	0.974	27.406	10.659	10.659	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.002	0.017	23.747	0.006	0.006	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.002	-0.012	23.980	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.068	-0.035	18.848	-0.214	-0.214	0.000	0.000	0.000	0.000
217	A	219	HIS	0	-0.082	-0.046	22.833	-0.417	-0.417	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.065	0.042	25.175	0.423	0.423	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.003	-0.011	27.934	-0.272	-0.272	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.002	0.005	28.745	0.163	0.163	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.052	0.019	30.370	0.152	0.152	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.832	-0.894	33.466	-9.293	-9.293	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.850	-0.919	29.936	-9.684	-9.684	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.026	-0.006	32.979	0.122	0.122	0.000	0.000	0.000	0.000
225	A	227	PHE	0	0.027	0.010	34.322	0.230	0.230	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.860	0.907	33.933	9.578	9.578	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.010	0.003	33.588	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.037	0.005	37.295	0.203	0.203	0.000	0.000	0.000	0.000
229	A	231	VAL	0	-0.033	-0.013	40.410	0.244	0.244	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.899	-0.937	37.406	-8.531	-8.531	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.018	0.005	39.281	0.146	0.146	0.000	0.000	0.000	0.000
232	A	234	GLY	0	0.038	0.041	42.495	0.199	0.199	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.066	-0.087	45.615	0.151	0.151	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.042	0.016	46.496	-0.155	-0.155	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.862	-0.913	46.682	-6.519	-6.519	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.081	-0.042	44.711	0.054	0.054	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.006	0.008	42.333	-0.188	-0.188	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.745	-0.849	41.198	-7.474	-7.474	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.962	0.985	41.222	7.019	7.019	0.000	0.000	0.000	0.000
240	A	242	TRP	0	-0.030	-0.036	34.844	-0.167	-0.167	0.000	0.000	0.000	0.000
241	A	243	PHE	0	0.052	0.020	35.205	-0.281	-0.281	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.861	-0.945	36.278	-8.659	-8.659	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.954	-0.970	36.625	-8.412	-8.412	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.861	0.921	33.792	8.411	8.411	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.021	-0.004	31.648	-0.387	-0.387	0.000	0.000	0.000	0.000
246	A	248	ILE	0	-0.032	0.004	31.694	-0.360	-0.360	0.000	0.000	0.000	0.000
247	A	249	LYS	1	0.881	0.934	32.446	8.054	8.054	0.000	0.000	0.000	0.000
248	A	250	GLY	0	-0.016	-0.005	31.740	-0.210	-0.210	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.868	0.946	26.510	11.046	11.046	0.000	0.000	0.000	0.000
250	A	252	SER	0	0.024	0.024	27.500	-0.646	-0.646	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.833	0.909	25.318	11.606	11.606	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.030	0.026	28.037	0.136	0.136	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.024	0.010	26.283	-0.294	-0.294	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.048	0.024	30.593	0.377	0.377	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.009	0.010	30.764	0.216	0.216	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.025	-0.001	27.564	-0.456	-0.456	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.018	0.009	26.408	0.075	0.075	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.870	0.927	16.966	16.926	16.926	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.014	-0.015	23.802	-0.158	-0.158	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.052	-0.029	25.891	0.265	0.265	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.893	0.954	24.359	12.336	12.336	0.000	0.000	0.000	0.000
262	A	264	THR	0	0.013	0.010	30.196	0.314	0.314	0.000	0.000	0.000	0.000
263	A	265	TYR	0	-0.021	-0.018	33.126	-0.238	-0.238	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.723	-0.829	32.699	-9.700	-9.700	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.019	-0.007	34.295	0.265	0.265	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.906	0.921	30.417	10.181	10.181	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.007	0.009	35.941	0.173	0.173	0.000	0.000	0.000	0.000
268	A	270	LYS	1	0.935	0.972	37.941	8.330	8.330	0.000	0.000	0.000	0.000
269	A	271	ILE	0	0.057	0.046	40.316	0.186	0.186	0.000	0.000	0.000	0.000
270	A	272	PHE	0	0.062	0.023	37.002	0.214	0.214	0.000	0.000	0.000	0.000
271	A	273	LYS	1	0.808	0.914	41.722	7.554	7.554	0.000	0.000	0.000	0.000
272	A	274	THR	0	-0.087	-0.057	43.310	0.220	0.220	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.015	0.006	43.231	0.179	0.179	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.014	0.003	43.957	0.137	0.137	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.964	0.983	46.091	6.573	6.573	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.026	-0.002	48.742	0.153	0.153	0.000	0.000	0.000	0.000
277	A	279	PHE	0	0.031	0.002	47.541	0.127	0.127	0.000	0.000	0.000	0.000
278	A	280	ALA	0	-0.013	0.002	49.030	0.107	0.107	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.957	-0.973	51.021	-5.818	-5.818	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.850	0.910	53.944	5.834	5.834	0.000	0.000	0.000	0.000
281	A	283	ASN	0	0.020	0.012	52.227	0.006	0.006	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.812	-0.911	52.454	-5.970	-5.970	0.000	0.000	0.000	0.000
283	A	285	ASN	0	-0.038	-0.017	50.064	-0.076	-0.076	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.017	-0.005	47.201	-0.158	-0.158	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.868	0.928	47.819	5.931	5.931	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.873	0.953	47.284	6.711	6.711	0.000	0.000	0.000	0.000
287	A	289	TYR	0	-0.003	-0.011	43.804	-0.107	-0.107	0.000	0.000	0.000	0.000
288	A	290	TYR	0	-0.031	-0.022	44.033	-0.217	-0.217	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.813	-0.907	44.979	-6.414	-6.414	0.000	0.000	0.000	0.000
290	A	292	ILE	0	-0.045	0.004	41.988	-0.080	-0.080	0.000	0.000	0.000	0.000
291	A	293	ALA	0	0.015	0.018	40.862	-0.149	-0.149	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.829	-0.917	41.145	-7.071	-7.071	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.797	0.867	42.947	7.149	7.149	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.018	-0.001	37.330	-0.126	-0.126	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.805	-0.882	38.081	-8.111	-8.111	0.000	0.000	0.000	0.000
296	A	298	LYS	1	0.889	0.951	38.594	7.224	7.224	0.000	0.000	0.000	0.000
297	A	299	LEU	0	0.058	0.036	38.842	-0.099	-0.099	0.000	0.000	0.000	0.000
298	A	300	GLY	0	0.035	0.024	35.198	-0.217	-0.217	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.040	-0.031	34.793	-0.301	-0.301	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.913	-0.961	36.402	-7.961	-7.961	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.065	-0.029	32.692	-0.045	-0.045	0.000	0.000	0.000	0.000
302	A	304	PHE	0	-0.064	-0.046	29.489	-0.368	-0.368	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.072	0.044	31.568	-0.293	-0.293	0.000	0.000	0.000	0.000
304	A	306	SER	0	-0.038	-0.025	33.355	-0.195	-0.195	0.000	0.000	0.000	0.000
305	A	307	LYS	1	0.897	0.940	27.894	10.595	10.595	0.000	0.000	0.000	0.000
306	A	308	HIS	0	-0.051	-0.024	28.233	-0.432	-0.432	0.000	0.000	0.000	0.000
307	A	309	ILE	0	-0.038	-0.011	26.000	-0.217	-0.217	0.000	0.000	0.000	0.000
308	A	310	TYR	0	0.015	0.017	30.137	0.417	0.417	0.000	0.000	0.000	0.000
309	A	311	PRO	0	0.006	0.010	32.202	-0.306	-0.306	0.000	0.000	0.000	0.000
310	A	312	ASN	0	0.002	-0.017	29.233	0.289	0.289	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.008	-0.025	31.971	0.297	0.297	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.855	-0.897	30.850	-10.066	-10.066	0.000	0.000	0.000	0.000
313	A	315	PHE	0	-0.079	-0.033	34.126	0.127	0.127	0.000	0.000	0.000	0.000
314	A	316	TYR	0	-0.014	-0.046	36.039	0.244	0.244	0.000	0.000	0.000	0.000
315	A	317	SER	0	0.005	0.006	35.938	0.242	0.242	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.054	0.020	37.958	0.176	0.176	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.039	-0.018	39.264	0.183	0.183	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.000	0.008	42.228	0.220	0.220	0.000	0.000	0.000	0.000
319	A	321	PHE	0	0.028	0.003	37.161	0.148	0.148	0.000	0.000	0.000	0.000
320	A	322	TYR	0	-0.001	-0.003	42.834	0.177	0.177	0.000	0.000	0.000	0.000
321	A	323	ALA	0	-0.027	-0.019	44.641	0.168	0.168	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.054	-0.013	44.584	0.156	0.156	0.000	0.000	0.000	0.000
323	A	325	GLY	0	0.001	0.008	47.657	0.053	0.053	0.000	0.000	0.000	0.000
324	A	326	PHE	0	-0.015	-0.012	42.953	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	327	PRO	0	-0.001	0.009	42.944	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	328	ILE	0	0.038	-0.003	37.444	-0.148	-0.148	0.000	0.000	0.000	0.000
327	A	329	TYR	0	-0.097	-0.093	37.231	-0.292	-0.292	0.000	0.000	0.000	0.000
328	A	330	MET	0	0.010	0.011	37.487	-0.174	-0.174	0.000	0.000	0.000	0.000
329	A	331	PHE	0	0.001	0.010	36.442	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.037	-0.016	31.136	-0.177	-0.177	0.000	0.000	0.000	0.000
331	A	333	SER	0	-0.019	-0.017	34.178	-0.148	-0.148	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.018	0.000	36.741	0.080	0.080	0.000	0.000	0.000	0.000
333	A	335	PHE	0	-0.015	0.000	29.314	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.007	-0.012	33.566	-0.058	-0.058	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.045	-0.015	34.514	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	338	SER	0	-0.004	-0.004	36.226	0.085	0.085	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.791	0.893	28.397	10.396	10.396	0.000	0.000	0.000	0.000
338	A	340	VAL	0	0.000	-0.002	32.662	-0.225	-0.225	0.000	0.000	0.000	0.000
339	A	341	LEU	0	0.026	0.029	34.538	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	342	GLY	0	0.036	0.020	31.964	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	343	TRP	0	-0.074	-0.049	27.965	-0.149	-0.149	0.000	0.000	0.000	0.000
342	A	344	LEU	0	0.017	0.006	30.766	-0.161	-0.161	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.035	0.022	33.377	0.011	0.011	0.000	0.000	0.000	0.000
344	A	346	HIS	0	0.010	-0.003	27.773	-0.195	-0.195	0.000	0.000	0.000	0.000
345	A	347	ILE	0	-0.016	-0.013	27.944	-0.194	-0.194	0.000	0.000	0.000	0.000
346	A	348	ILE	0	-0.002	0.007	29.946	0.027	0.027	0.000	0.000	0.000	0.000
347	A	349	GLU	-1	-0.686	-0.806	30.450	-9.836	-9.836	0.000	0.000	0.000	0.000
348	A	350	TYR	0	-0.068	-0.057	23.195	-0.249	-0.249	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.051	-0.029	28.659	-0.094	-0.094	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.865	-0.938	31.036	-7.996	-7.996	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.958	-0.976	31.713	-8.814	-8.814	0.000	0.000	0.000	0.000
352	A	354	GLN	0	-0.030	-0.005	26.669	-0.466	-0.466	0.000	0.000	0.000	0.000
353	A	355	HIS	0	-0.010	0.035	26.458	-0.424	-0.424	0.000	0.000	0.000	0.000
354	A	356	ARG	1	0.901	0.933	22.316	11.274	11.274	0.000	0.000	0.000	0.000
355	A	357	LEU	0	0.045	0.042	22.589	-0.200	-0.200	0.000	0.000	0.000	0.000
356	A	358	ILE	0	0.005	0.004	18.046	-0.551	-0.551	0.000	0.000	0.000	0.000
357	A	359	ARG	1	0.940	0.965	17.131	14.085	14.085	0.000	0.000	0.000	0.000
358	A	360	PRO	0	0.028	0.028	12.653	-0.371	-0.371	0.000	0.000	0.000	0.000
359	A	361	ARG	1	0.947	0.959	9.976	20.202	20.202	0.000	0.000	0.000	0.000
360	A	362	ALA	0	0.017	0.021	8.923	-1.463	-1.463	0.000	0.000	0.000	0.000
362	A	364	TYR	0	-0.036	-0.033	6.648	-1.365	-1.365	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.032	0.014	7.570	1.433	1.433	0.000	0.000	0.000	0.000
365	A	367	PRO	0	-0.058	-0.021	11.067	-0.094	-0.094	0.000	0.000	0.000	0.000
366	A	368	GLU	-1	-0.798	-0.878	14.116	-18.481	-18.481	0.000	0.000	0.000	0.000
367	A	369	LYS	1	0.901	0.947	15.220	14.051	14.051	0.000	0.000	0.000	0.000
368	A	370	ARG	1	0.934	0.950	18.509	15.383	15.383	0.000	0.000	0.000	0.000
369	A	371	GLU	-1	-0.932	-0.959	21.526	-10.835	-10.835	0.000	0.000	0.000	0.000
370	A	372	PHE	0	-0.014	-0.013	24.798	-0.330	-0.330	0.000	0.000	0.000	0.000
371	A	373	LYS	1	0.952	0.985	26.135	11.640	11.640	0.000	0.000	0.000	0.000
372	A	374	PRO	0	0.048	0.019	28.223	-0.116	-0.116	0.000	0.000	0.000	0.000
373	A	375	ILE	0	0.005	-0.025	31.178	-0.188	-0.188	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.910	-0.950	32.315	-8.383	-8.383	0.000	0.000	0.000	0.000
375	A	377	LEU	0	-0.026	-0.006	30.855	0.068	0.068	0.000	0.000	0.000	0.000
376	A	378	ARG	0	-0.077	-0.016	27.897	-0.362	-0.362	0.000	0.000	0.000	0.000

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