FMO DATABASE

FMODB ID: 5R67Z

Calculation Name: 1VC4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | glycerol | acetic acid

Ligand 3-letter code: SO4 | GOL | ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VC4

Chain ID: A

ChEMBL ID:

UniProt ID: P84126

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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3289941.016495
FMO2-HF: Nuclear repulsion	3195525.190124
FMO2-HF: Total energy	-94415.826371
FMO2-MP2: Total energy	-94697.143174

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:MET)

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

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.
-108.777	-102.978	2.405	-2.952	-5.251	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.928

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	PRO	0	0.060	0.042	2.763	-3.184	-0.141	0.416	-1.591	-1.868	-0.013
4	A	4	ASP	-1	-0.847	-0.893	5.067	-22.878	-22.822	-0.001	-0.003	-0.051	0.000
118	A	118	PRO	0	0.012	0.005	2.659	2.041	2.850	0.396	-0.416	-0.789	-0.005
142	A	142	LEU	0	-0.049	-0.017	2.752	-3.283	-2.202	1.594	-0.572	-2.103	-0.004
146	A	146	TYR	0	-0.016	-0.037	3.844	-0.320	0.490	0.000	-0.370	-0.440	0.000
5	A	5	LEU	0	0.025	0.002	7.742	2.118	2.118	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.071	-0.060	10.669	2.560	2.560	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.959	0.969	12.825	19.000	19.000	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.028	0.049	12.203	0.882	0.882	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.036	0.017	14.971	0.502	0.502	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.021	0.004	18.821	-0.258	-0.258	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.017	0.000	20.097	-0.569	-0.569	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.016	0.011	15.943	-0.485	-0.485	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.049	0.011	15.430	-1.167	-1.167	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.912	-0.928	16.157	-15.306	-15.306	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.033	0.017	17.377	-0.539	-0.539	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.014	0.016	12.608	-0.817	-0.817	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.822	0.899	13.210	16.642	16.642	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.908	0.975	14.407	15.827	15.827	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.812	0.872	13.615	19.172	19.172	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.043	0.018	10.441	-0.885	-0.885	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.110	-0.067	11.437	-0.799	-0.799	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.793	-0.863	13.965	-16.541	-16.541	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.041	-0.010	8.662	0.514	0.514	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.012	0.002	11.178	-1.165	-1.165	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.023	-0.010	8.850	1.195	1.195	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.084	-0.054	11.667	1.704	1.704	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.001	-0.018	14.781	-0.699	-0.699	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.004	0.016	13.294	0.707	0.707	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.035	-0.008	17.351	0.333	0.333	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.901	-0.955	18.739	-14.630	-14.630	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.023	-0.016	17.201	0.538	0.538	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.004	0.037	19.984	0.584	0.584	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.035	0.011	22.505	-0.454	-0.454	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.028	-0.010	20.917	0.260	0.260	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.022	0.034	24.343	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.009	-0.006	23.552	-0.332	-0.332	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.024	-0.029	21.131	0.490	0.490	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.815	0.887	22.797	13.451	13.451	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.900	-0.958	24.574	-10.291	-10.291	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.030	-0.016	27.445	0.486	0.486	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.042	-0.034	24.738	0.390	0.390	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.022	0.030	27.643	0.230	0.230	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.916	0.981	30.586	9.559	9.559	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.030	0.007	33.747	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.018	0.023	36.891	0.080	0.080	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.015	0.014	32.233	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.009	-0.006	30.339	0.216	0.216	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.008	0.011	30.548	-0.355	-0.355	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.023	-0.005	24.582	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.048	0.027	28.443	0.053	0.053	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.778	-0.879	24.223	-13.362	-13.362	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.008	0.013	26.830	0.468	0.468	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.812	0.891	26.170	11.162	11.162	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.866	0.906	26.957	11.647	11.647	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.001	0.014	27.864	0.190	0.190	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.025	0.002	27.991	-0.484	-0.484	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.019	-0.020	25.089	0.430	0.430	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.000	-0.005	27.530	0.054	0.054	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.892	-0.923	29.792	-9.476	-9.476	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.023	-0.002	32.340	0.316	0.316	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.012	-0.033	33.972	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.028	0.004	31.526	0.137	0.137	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.876	0.952	34.885	8.493	8.493	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.883	-0.952	34.920	-9.412	-9.412	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.018	-0.019	32.927	0.192	0.192	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.713	-0.831	33.151	-10.116	-10.116	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.060	-0.048	28.631	0.066	0.066	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.018	30.822	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.938	-0.959	32.544	-8.171	-8.171	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.008	-0.010	32.053	0.116	0.116	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.011	0.004	30.183	0.051	0.051	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.003	0.000	32.071	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.015	-0.001	35.473	0.190	0.190	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.002	-0.043	30.279	0.204	0.204	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.005	0.004	33.680	0.058	0.058	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.964	34.998	8.281	8.281	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.002	0.001	37.663	0.205	0.205	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.008	0.007	36.717	0.100	0.100	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.060	-0.025	31.137	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.807	0.882	30.693	9.330	9.330	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.022	0.008	25.517	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.002	0.006	26.342	0.301	0.301	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.052	-0.032	23.265	-0.811	-0.811	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.049	0.012	22.580	0.598	0.598	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.041	-0.012	21.269	-0.816	-0.816	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.036	-0.029	17.620	0.291	0.291	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.770	-0.876	18.464	-15.749	-15.749	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.005	0.011	19.312	0.777	0.777	0.000	0.000	0.000	0.000
89	A	89	HIS	1	0.749	0.836	19.105	16.104	16.104	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.780	0.861	22.760	13.988	13.988	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.045	0.002	21.934	0.517	0.517	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.020	0.029	25.102	0.362	0.362	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.020	0.023	23.726	0.459	0.459	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.016	-0.038	21.609	-0.260	-0.260	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.032	0.006	17.110	0.345	0.345	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.007	0.002	20.604	0.146	0.146	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.725	-0.833	24.194	-11.680	-11.680	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.015	0.009	19.289	0.265	0.265	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.879	0.956	20.363	15.048	15.048	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.830	0.885	24.631	10.656	10.656	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.006	-0.010	26.403	0.378	0.378	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.844	0.918	24.461	12.677	12.677	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.961	-0.971	26.824	-10.190	-10.190	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.039	-0.009	29.953	0.388	0.388	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.055	-0.038	29.272	0.359	0.359	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.890	-0.935	29.788	-9.915	-9.915	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.061	-0.024	28.977	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.021	0.001	24.482	-0.351	-0.351	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.010	0.004	22.789	0.080	0.080	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.009	-0.001	18.440	-0.628	-0.628	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.776	0.854	13.959	21.379	21.379	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.874	0.944	17.266	13.445	13.445	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.712	-0.839	14.933	-19.009	-19.009	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.012	-0.008	14.688	-0.173	-0.173	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.007	-0.010	8.891	-1.168	-1.168	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.019	-0.014	8.624	-0.556	-0.556	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.801	-0.912	5.165	-53.362	-53.362	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.086	0.057	5.716	5.417	5.417	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.037	-0.002	8.323	3.006	3.006	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.019	-0.006	7.774	2.871	2.871	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.861	-0.937	9.936	-25.489	-25.489	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.772	-0.858	11.762	-18.842	-18.842	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.033	-0.029	13.732	1.728	1.728	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.824	0.908	14.741	17.797	17.797	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.049	0.028	15.931	1.275	1.275	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.019	-0.038	17.729	1.317	1.317	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.020	0.010	19.857	0.670	0.670	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.023	-0.012	18.012	0.697	0.697	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.012	-0.017	19.257	-0.337	-0.337	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.002	0.005	17.537	-0.544	-0.544	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.007	0.002	13.621	0.176	0.176	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.036	-0.014	15.596	0.377	0.377	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.010	-0.001	10.013	-1.938	-1.938	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.018	0.014	13.141	1.232	1.232	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.065	0.033	12.535	-1.697	-1.697	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	-0.007	12.661	-0.828	-0.828	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.077	-0.038	10.837	0.393	0.393	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.003	-0.001	7.445	-1.995	-1.995	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.021	0.017	7.818	-1.943	-1.943	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.794	-0.895	8.648	-20.891	-20.891	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.002	-0.017	6.583	-2.489	-2.489	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.052	0.023	9.577	0.270	0.270	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.021	-0.011	5.011	0.319	0.319	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.003	0.002	7.296	1.589	1.589	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.834	-0.900	9.320	-22.121	-22.121	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.913	-0.966	6.160	-36.036	-36.036	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.025	-0.010	8.717	1.770	1.770	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.862	0.921	11.568	22.508	22.508	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.825	0.909	8.386	31.364	31.364	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.011	0.004	9.778	1.113	1.113	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.000	0.016	13.476	1.332	1.332	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.098	-0.037	12.616	0.966	0.966	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.726	-0.844	15.351	-14.730	-14.730	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.009	-0.017	13.960	-0.903	-0.903	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.026	0.008	15.980	0.953	0.953	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.004	-0.005	14.542	-0.946	-0.946	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.814	-0.867	16.430	-14.606	-14.606	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.020	-0.012	17.098	-0.936	-0.936	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.051	-0.035	19.426	0.900	0.900	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.049	-0.043	19.312	0.764	0.764	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.919	-0.970	21.285	-12.796	-12.796	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.938	0.947	14.068	17.068	17.068	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.809	-0.904	16.057	-16.701	-16.701	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.025	0.011	17.546	-0.596	-0.596	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.771	-0.855	19.455	-13.451	-13.451	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.030	-0.004	12.846	-0.334	-0.334	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.009	-0.013	15.131	-0.838	-0.838	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.059	-0.029	16.599	0.051	0.051	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.931	-0.956	15.686	-15.916	-15.916	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.048	-0.015	12.938	-0.707	-0.707	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.022	14.276	-0.628	-0.628	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.037	-0.029	16.898	-0.439	-0.439	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.820	-0.890	17.773	-13.190	-13.190	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.031	-0.024	19.427	0.945	0.945	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.024	0.004	19.258	-0.985	-0.985	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.030	0.008	20.274	0.792	0.792	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.007	0.003	21.329	-0.452	-0.452	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.016	0.006	21.508	1.200	1.200	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.033	0.005	24.127	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.770	0.864	25.317	11.421	11.421	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.782	-0.853	22.813	-13.602	-13.602	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.015	-0.011	18.675	0.244	0.244	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.060	-0.013	19.977	-0.199	-0.199	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.020	-0.044	21.554	0.374	0.374	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.048	-0.010	24.202	0.436	0.436	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.055	0.044	26.396	0.306	0.306	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.022	-0.019	27.592	-0.424	-0.424	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.013	-0.016	29.401	0.520	0.520	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.056	0.023	30.057	-0.328	-0.328	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.870	-0.931	32.157	-8.947	-8.947	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.119	-0.059	25.721	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.065	0.037	28.093	-0.211	-0.211	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.041	0.019	29.102	-0.117	-0.117	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.931	0.975	26.512	10.946	10.946	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.013	-0.015	23.707	0.064	0.064	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.089	0.052	26.808	-0.280	-0.280	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.929	0.969	28.448	8.943	8.943	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.036	-0.018	26.291	0.177	0.177	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.061	0.029	25.159	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.799	0.878	26.450	10.811	10.811	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.885	0.953	29.490	9.615	9.615	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.737	0.822	23.192	12.550	12.550	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.018	0.021	26.623	-0.211	-0.211	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.022	-0.013	21.638	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.014	0.003	26.047	0.361	0.361	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.007	0.017	23.963	0.067	0.067	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.002	0.002	24.175	0.424	0.424	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.055	-0.022	24.019	-0.638	-0.638	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.010	-0.012	23.769	0.390	0.390	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.017	0.026	25.346	-0.377	-0.377	0.000	0.000	0.000	0.000
214	A	214	GLU	0	-0.041	-0.078	21.452	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.020	-0.025	25.508	0.082	0.082	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.007	-0.011	28.282	0.158	0.158	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.021	0.026	29.898	0.189	0.189	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.052	-0.028	33.720	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.937	0.961	36.917	7.909	7.909	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.994	0.977	38.740	7.151	7.151	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.928	-0.962	40.031	-7.427	-7.427	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.837	-0.920	36.248	-8.571	-8.571	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.003	0.000	34.749	-0.256	-0.256	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.972	0.999	36.591	7.278	7.278	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.033	-0.013	37.277	0.030	0.030	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.040	-0.017	31.841	-0.168	-0.168	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.908	-0.949	34.590	-8.202	-8.202	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.043	-0.018	36.570	0.120	0.120	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.092	-0.028	31.571	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.005	-0.028	27.117	-0.353	-0.353	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.777	-0.848	28.548	-10.606	-10.606	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.019	0.005	27.420	0.200	0.200	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	0.005	29.094	-0.108	-0.108	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.044	-0.010	23.733	-0.095	-0.095	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.018	0.001	27.864	0.043	0.043	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.069	0.023	29.256	-0.184	-0.184	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.057	-0.031	30.262	0.125	0.125	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.014	-0.019	31.980	0.167	0.167	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.025	0.026	32.373	0.276	0.276	0.000	0.000	0.000	0.000
240	A	240	MET	0	-0.020	-0.005	30.955	0.169	0.169	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.897	0.954	34.380	8.955	8.955	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.002	0.025	37.242	0.266	0.266	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.030	-0.023	39.782	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.784	-0.897	41.435	-7.693	-7.693	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.029	-0.010	34.758	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.819	-0.888	38.196	-7.810	-7.810	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.019	-0.019	40.021	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.021	-0.009	38.831	0.024	0.024	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.038	-0.018	34.429	-0.115	-0.115	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.882	0.921	37.884	7.487	7.487	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.885	-0.918	40.985	-7.060	-7.060	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.104	-0.064	35.630	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.065	-0.023	36.956	-0.130	-0.130	0.000	0.000	0.000	0.000
254	A	254	GLY	-1	-0.964	-0.971	39.369	-7.304	-7.304	0.000	0.000	0.000	0.000

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