FMO DATABASE

FMODB ID: GRY41

Calculation Name: 3O4F-C-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O4F

Chain ID: C

ChEMBL ID:

UniProt ID: P09158

Base Structure: X-ray

Registration Date: 2025-10-04

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	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4072688.622512
FMO2-HF: Nuclear repulsion	3959881.554698
FMO2-HF: Total energy	-112807.067814
FMO2-MP2: Total energy	-113133.83521

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-434.895	-439.677	44.894	-16.51	-23.6	-0.228

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.657 / q_NPA : 1.829

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	6	GLN	0	0.032	0.011	3.146	-5.414	-2.370	0.077	-1.403	-1.718	-0.007
17	A	20	ALA	0	-0.052	-0.024	2.216	-3.765	-4.361	3.608	-0.524	-2.487	-0.005
18	A	21	VAL	0	0.040	0.027	2.439	-16.560	-15.205	3.772	-1.773	-3.354	-0.024
19	A	22	ASP	-1	-0.863	-0.940	1.826	-219.848	-226.442	37.041	-15.802	-14.645	-0.186
20	A	23	ASN	0	-0.016	-0.018	2.566	15.678	12.218	0.345	3.584	-0.469	-0.003
37	A	40	ASN	0	-0.005	-0.035	2.954	-8.654	-7.960	0.017	-0.257	-0.453	-0.002
38	A	41	ALA	0	-0.019	-0.017	2.743	13.186	13.913	0.035	-0.327	-0.435	-0.001
39	A	42	ALA	0	-0.049	-0.005	4.684	9.664	9.712	-0.001	-0.008	-0.039	0.000
4	A	7	TRP	0	0.062	0.048	5.679	3.285	3.285	0.000	0.000	0.000	0.000
5	A	8	HIS	1	0.884	0.919	8.278	48.490	48.490	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.774	-0.859	11.418	-33.655	-33.655	0.000	0.000	0.000	0.000
7	A	10	THR	0	-0.058	-0.046	14.311	0.067	0.067	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.021	0.027	17.612	1.375	1.375	0.000	0.000	0.000	0.000
9	A	12	HIS	1	0.899	0.937	19.671	28.525	28.525	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.875	-0.921	20.099	-26.826	-26.826	0.000	0.000	0.000	0.000
11	A	14	GLN	0	-0.058	-0.030	21.637	-0.264	-0.264	0.000	0.000	0.000	0.000
12	A	15	PHE	0	-0.035	-0.020	19.243	-0.265	-0.265	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.043	0.023	16.491	0.661	0.661	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.050	-0.031	12.811	-2.567	-2.567	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.075	-0.051	7.861	1.306	1.306	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.069	0.044	6.248	-2.497	-2.497	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.011	0.006	6.199	-1.158	-1.158	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.026	0.002	9.155	2.753	2.753	0.000	0.000	0.000	0.000
23	A	26	TYR	0	0.030	0.010	11.984	2.967	2.967	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.065	-0.048	13.235	-2.792	-2.792	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.919	-0.934	15.231	-27.472	-27.472	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.796	0.885	17.392	33.227	33.227	0.000	0.000	0.000	0.000
27	A	30	THR	0	0.003	0.007	19.824	0.904	0.904	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.942	-0.989	23.111	-24.354	-24.354	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.088	-0.032	25.381	-0.230	-0.230	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.014	0.015	22.726	0.286	0.286	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.831	-0.909	16.683	-36.369	-36.369	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.035	0.031	17.711	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.036	-0.016	10.392	-1.838	-1.838	0.000	0.000	0.000	0.000
34	A	37	ILE	0	0.024	0.004	12.001	0.423	0.423	0.000	0.000	0.000	0.000
35	A	38	PHE	0	-0.034	-0.020	6.175	-3.905	-3.905	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.847	-0.916	6.366	-51.734	-51.734	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.013	-0.014	6.755	6.849	6.849	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.017	0.025	7.493	5.039	5.039	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.871	0.914	7.719	35.769	35.769	0.000	0.000	0.000	0.000
43	A	46	VAL	0	-0.016	0.000	8.387	3.255	3.255	0.000	0.000	0.000	0.000
44	A	47	MET	0	0.024	0.018	10.790	-0.989	-0.989	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.024	-0.022	13.549	0.662	0.662	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.038	0.025	15.174	-0.304	-0.304	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.797	-0.904	18.471	-27.159	-27.159	0.000	0.000	0.000	0.000
48	A	51	GLY	0	-0.017	-0.003	15.841	0.362	0.362	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.003	-0.007	16.106	-1.561	-1.561	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.035	-0.026	13.144	-0.708	-0.708	0.000	0.000	0.000	0.000
51	A	54	GLN	0	-0.036	-0.009	15.813	2.580	2.580	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.036	-0.007	15.989	1.648	1.648	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.029	0.010	11.182	-2.839	-2.839	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.847	-0.909	11.947	-39.182	-39.182	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.852	0.932	11.092	43.749	43.749	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.849	-0.935	13.388	-34.421	-34.421	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.713	-0.822	15.938	-25.849	-25.849	0.000	0.000	0.000	0.000
58	A	61	PHE	0	-0.065	-0.024	17.329	1.384	1.384	0.000	0.000	0.000	0.000
59	A	62	ILE	0	-0.038	-0.015	18.705	1.267	1.267	0.000	0.000	0.000	0.000
60	A	63	TYR	0	0.076	0.032	20.937	0.893	0.893	0.000	0.000	0.000	0.000
61	A	64	HIS	1	0.827	0.876	20.061	27.378	27.378	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.753	-0.871	24.082	-22.258	-22.258	0.000	0.000	0.000	0.000
63	A	66	MET	0	-0.002	0.004	25.643	1.032	1.032	0.000	0.000	0.000	0.000
64	A	67	MET	0	-0.021	0.024	26.822	0.490	0.490	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.014	0.003	28.413	0.712	0.712	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.011	-0.006	27.971	1.097	1.097	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.011	0.018	31.059	0.532	0.532	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.034	0.015	32.460	0.597	0.597	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.022	-0.021	33.623	0.568	0.568	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.027	0.004	34.597	0.375	0.375	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.002	0.016	37.445	0.392	0.392	0.000	0.000	0.000	0.000
72	A	75	HIS	0	0.078	0.036	39.202	0.521	0.521	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.049	-0.028	40.530	-0.154	-0.154	0.000	0.000	0.000	0.000
74	A	77	HIS	0	-0.063	-0.044	42.519	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.018	0.017	38.972	0.197	0.197	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.862	0.923	40.160	12.952	12.952	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.068	-0.028	40.179	0.102	0.102	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.022	0.010	34.171	0.044	0.044	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.001	0.009	35.707	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.042	-0.022	29.096	-0.244	-0.244	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.020	0.006	31.599	0.296	0.296	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.043	0.041	28.243	-0.355	-0.355	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.026	-0.009	25.287	0.374	0.374	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.041	0.012	25.509	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.832	-0.926	20.351	-26.422	-26.422	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.002	-0.005	22.182	-0.451	-0.451	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.040	-0.020	21.202	0.518	0.518	0.000	0.000	0.000	0.000
88	A	91	MET	0	0.012	0.012	23.352	0.262	0.262	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.027	0.031	26.326	0.579	0.579	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.659	0.818	20.309	26.320	26.320	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.797	-0.892	24.799	-21.958	-21.958	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.040	0.020	27.946	0.621	0.621	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.003	-0.003	30.115	0.761	0.761	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.818	0.918	24.787	22.216	22.216	0.000	0.000	0.000	0.000
95	A	98	HIS	0	-0.016	-0.008	32.175	0.826	0.826	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.938	0.951	35.399	15.869	15.869	0.000	0.000	0.000	0.000
97	A	100	ASN	0	-0.012	-0.006	38.168	0.286	0.286	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.016	0.039	36.172	0.294	0.294	0.000	0.000	0.000	0.000
99	A	102	GLU	-1	-0.855	-0.919	38.966	-13.561	-13.561	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.046	-0.029	39.362	0.024	0.024	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.033	0.014	33.066	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.017	-0.006	36.146	0.188	0.188	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.004	0.011	27.756	-0.261	-0.261	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.002	0.002	33.085	0.255	0.255	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.820	-0.910	27.289	-22.029	-22.029	0.000	0.000	0.000	0.000
106	A	109	ILE	0	0.041	0.005	28.798	0.573	0.573	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.833	-0.931	28.022	-21.253	-21.253	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.019	0.000	29.450	-0.314	-0.314	0.000	0.000	0.000	0.000
109	A	112	GLY	0	-0.007	0.013	27.334	-0.365	-0.365	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.015	0.005	22.979	-1.006	-1.006	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.031	0.019	23.567	-0.904	-0.904	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.081	-0.050	24.670	-0.690	-0.690	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.012	0.007	17.493	-0.626	-0.626	0.000	0.000	0.000	0.000
114	A	117	CYS	0	0.010	0.009	19.395	-1.416	-1.416	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.861	0.942	20.198	21.008	21.008	0.000	0.000	0.000	0.000
116	A	119	GLN	0	-0.044	-0.010	19.912	-0.710	-0.710	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.006	-0.002	15.335	-1.614	-1.614	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.025	-0.009	14.541	-2.710	-2.710	0.000	0.000	0.000	0.000
119	A	122	PRO	0	0.024	0.022	16.562	1.366	1.366	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.048	-0.059	15.321	2.855	2.855	0.000	0.000	0.000	0.000
121	A	124	HIS	0	0.003	0.034	15.179	0.308	0.308	0.000	0.000	0.000	0.000
122	A	125	ASN	0	0.067	0.026	19.912	1.811	1.811	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.047	-0.026	22.202	0.988	0.988	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.022	0.016	23.494	0.584	0.584	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.011	-0.007	26.522	1.096	1.096	0.000	0.000	0.000	0.000
126	A	129	TYR	0	-0.018	-0.032	24.861	0.715	0.715	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.928	-0.958	29.346	-19.657	-19.657	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.800	-0.868	31.950	-16.514	-16.514	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.030	-0.036	33.962	0.156	0.156	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.707	0.827	34.597	16.972	16.972	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.001	-0.002	31.391	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.916	0.972	35.517	15.551	15.551	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.010	0.010	30.903	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	137	VAL	0	-0.053	-0.041	34.279	0.649	0.649	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.037	-0.005	31.780	-0.474	-0.474	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.824	-0.908	34.824	-15.165	-15.165	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.836	-0.916	34.824	-17.262	-17.262	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.011	-0.003	34.820	0.394	0.394	0.000	0.000	0.000	0.000
139	A	142	VAL	0	-0.056	-0.031	35.997	0.378	0.378	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.022	-0.025	38.761	0.799	0.799	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.005	0.001	38.675	0.470	0.470	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.002	-0.001	40.744	0.211	0.211	0.000	0.000	0.000	0.000
143	A	146	ASN	0	-0.092	-0.039	43.591	0.673	0.673	0.000	0.000	0.000	0.000
144	A	147	GLN	0	-0.051	-0.016	43.475	0.318	0.318	0.000	0.000	0.000	0.000
145	A	148	THR	0	-0.042	-0.029	44.055	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.022	-0.025	45.872	0.129	0.129	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.064	-0.019	40.590	0.088	0.088	0.000	0.000	0.000	0.000
148	A	151	THR	0	0.003	-0.005	44.384	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.009	-0.014	39.570	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.818	-0.889	40.862	-13.759	-13.759	0.000	0.000	0.000	0.000
151	A	154	VAL	0	-0.013	-0.016	35.374	0.004	0.004	0.000	0.000	0.000	0.000
152	A	155	ILE	0	-0.002	0.015	35.517	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.019	-0.014	29.784	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.019	-0.032	31.140	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.794	-0.897	25.821	-23.116	-23.116	0.000	0.000	0.000	0.000
156	A	159	CYS	0	-0.071	-0.029	28.004	-0.369	-0.369	0.000	0.000	0.000	0.000
157	A	160	THR	0	0.051	0.023	30.689	0.587	0.587	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.814	-0.888	32.765	-16.136	-16.136	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.012	0.005	33.392	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.012	0.005	33.703	0.601	0.601	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.001	-0.006	35.199	-0.485	-0.485	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.056	-0.038	37.315	0.359	0.359	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.026	-0.007	40.460	0.402	0.402	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.885	-0.936	37.993	-15.707	-15.707	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.047	-0.022	41.861	0.350	0.350	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.006	-0.007	42.773	-0.183	-0.183	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.050	0.014	43.478	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.032	-0.006	44.633	0.174	0.174	0.000	0.000	0.000	0.000
169	A	172	SER	0	0.014	-0.027	39.632	-0.210	-0.210	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.038	0.018	42.465	0.145	0.145	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.014	0.019	34.467	0.119	0.119	0.000	0.000	0.000	0.000
172	A	175	TYR	0	0.053	0.024	35.978	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.845	-0.897	40.824	-12.755	-12.755	0.000	0.000	0.000	0.000
174	A	177	GLY	0	-0.006	-0.007	42.681	0.228	0.228	0.000	0.000	0.000	0.000
175	A	178	CYS	0	-0.030	-0.014	38.474	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.803	0.878	41.070	13.210	13.210	0.000	0.000	0.000	0.000
177	A	180	ARG	1	0.788	0.878	44.313	13.109	13.109	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.057	-0.017	42.034	0.098	0.098	0.000	0.000	0.000	0.000
179	A	182	LEU	0	0.002	0.010	40.253	-0.253	-0.253	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.030	-0.017	44.000	0.526	0.526	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.002	-0.023	45.964	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	185	GLY	0	-0.034	-0.004	46.478	0.072	0.072	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.002	0.003	42.641	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.048	-0.007	37.902	0.124	0.124	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.044	0.017	35.342	-0.242	-0.242	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.024	-0.019	32.182	0.033	0.033	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.033	0.016	31.453	-0.181	-0.181	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.015	-0.006	25.219	-0.176	-0.176	0.000	0.000	0.000	0.000
189	A	192	ASN	0	-0.046	-0.015	28.560	0.515	0.515	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.123	0.078	26.132	0.237	0.237	0.000	0.000	0.000	0.000
191	A	194	VAL	0	-0.066	-0.041	22.460	0.144	0.144	0.000	0.000	0.000	0.000
192	A	195	CYS	0	0.027	0.009	25.937	0.388	0.388	0.000	0.000	0.000	0.000
193	A	196	PHE	0	-0.071	-0.012	25.907	0.526	0.526	0.000	0.000	0.000	0.000
194	A	197	LEU	0	-0.041	-0.037	24.470	0.299	0.299	0.000	0.000	0.000	0.000
195	A	198	GLN	0	-0.014	0.002	28.645	0.930	0.930	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.009	-0.019	31.232	0.201	0.201	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.859	-0.929	33.953	-17.749	-17.749	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.888	-0.942	29.481	-20.308	-20.308	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.038	0.032	33.350	0.179	0.179	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.027	-0.020	34.950	0.493	0.493	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.811	-0.891	37.021	-15.455	-15.455	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.022	-0.007	34.295	0.394	0.394	0.000	0.000	0.000	0.000
203	A	206	HIS	0	0.037	0.016	37.402	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.857	0.929	39.889	15.193	15.193	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.760	0.881	38.266	16.362	16.362	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.012	-0.007	37.092	0.266	0.266	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.005	-0.021	41.682	0.282	0.282	0.000	0.000	0.000	0.000
208	A	211	HIS	0	-0.120	-0.045	44.796	0.604	0.604	0.000	0.000	0.000	0.000
209	A	212	TYR	0	-0.003	0.002	43.434	0.202	0.202	0.000	0.000	0.000	0.000
210	A	213	PHE	0	-0.011	-0.006	41.750	0.069	0.069	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.031	0.021	45.608	0.014	0.014	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.840	-0.881	42.661	-14.148	-14.148	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.004	0.005	40.061	-0.317	-0.317	0.000	0.000	0.000	0.000
214	A	217	GLY	0	-0.017	-0.011	38.954	0.250	0.250	0.000	0.000	0.000	0.000
215	A	218	PHE	0	-0.038	-0.013	33.507	-0.326	-0.326	0.000	0.000	0.000	0.000
216	A	219	TYR	0	-0.025	-0.021	29.913	0.432	0.432	0.000	0.000	0.000	0.000
217	A	220	GLN	0	-0.053	-0.027	28.849	-1.104	-1.104	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.037	0.013	25.226	0.185	0.185	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.009	0.005	22.406	-0.309	-0.309	0.000	0.000	0.000	0.000
220	A	223	ILE	0	0.003	0.007	18.072	-0.289	-0.289	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.051	-0.033	15.015	-0.430	-0.430	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.007	-0.023	13.489	-2.056	-2.056	0.000	0.000	0.000	0.000
223	A	226	TYR	0	-0.052	-0.025	15.279	0.087	0.087	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.005	-0.001	16.275	0.737	0.737	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.035	0.004	18.825	0.814	0.814	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.043	-0.011	21.562	1.096	1.096	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.034	-0.020	22.876	-0.617	-0.617	0.000	0.000	0.000	0.000
228	A	231	MET	0	-0.003	0.003	22.960	-0.116	-0.116	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.002	0.001	25.607	0.589	0.589	0.000	0.000	0.000	0.000
230	A	233	PHE	0	-0.034	-0.024	25.282	-0.525	-0.525	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.035	0.012	30.683	0.503	0.503	0.000	0.000	0.000	0.000
232	A	235	TRP	0	-0.020	-0.028	34.060	-0.425	-0.425	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.038	0.014	36.787	0.267	0.267	0.000	0.000	0.000	0.000
234	A	237	THR	0	-0.012	-0.019	40.090	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.738	-0.859	42.970	-12.869	-12.869	0.000	0.000	0.000	0.000
236	A	239	ASN	0	-0.088	-0.047	45.027	0.406	0.406	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.841	-0.935	44.888	-12.841	-12.841	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.002	0.006	45.451	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.065	-0.034	41.684	-0.164	-0.164	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.821	0.881	39.672	14.329	14.329	0.000	0.000	0.000	0.000
241	A	244	HIS	0	-0.024	0.002	41.001	-0.267	-0.267	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.046	-0.006	41.589	0.318	0.318	0.000	0.000	0.000	0.000
243	A	246	SER	0	0.030	0.013	42.132	-0.292	-0.292	0.000	0.000	0.000	0.000
244	A	247	THR	0	0.045	0.005	38.277	-0.147	-0.147	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.960	-0.975	40.221	-13.174	-13.174	0.000	0.000	0.000	0.000
246	A	249	ILE	0	0.011	0.003	42.656	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.020	0.018	36.702	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	251	GLN	0	-0.003	-0.014	37.472	-0.557	-0.557	0.000	0.000	0.000	0.000
249	A	252	ALA	0	-0.045	-0.028	39.338	-0.079	-0.079	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.856	0.923	39.669	14.327	14.327	0.000	0.000	0.000	0.000
251	A	254	PHE	0	-0.008	-0.002	31.446	-0.279	-0.279	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.061	-0.022	36.352	-0.291	-0.291	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.045	-0.042	38.744	-0.060	-0.060	0.000	0.000	0.000	0.000
254	A	257	SER	0	0.040	0.029	36.319	0.384	0.384	0.000	0.000	0.000	0.000
255	A	258	GLY	0	0.002	0.020	35.971	-0.238	-0.238	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.015	0.012	30.938	-0.391	-0.391	0.000	0.000	0.000	0.000
257	A	260	LYS	1	0.835	0.909	25.228	21.903	21.903	0.000	0.000	0.000	0.000
258	A	261	CYS	0	-0.028	0.007	26.750	-0.753	-0.753	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.878	0.928	17.540	28.658	28.658	0.000	0.000	0.000	0.000
260	A	263	TYR	0	-0.016	-0.010	22.407	-0.329	-0.329	0.000	0.000	0.000	0.000
261	A	264	TYR	0	0.018	-0.011	24.895	0.499	0.499	0.000	0.000	0.000	0.000
262	A	265	ASN	0	-0.009	-0.005	28.337	0.528	0.528	0.000	0.000	0.000	0.000
263	A	266	PRO	0	0.077	0.038	31.604	-0.104	-0.104	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.013	0.013	33.548	0.324	0.324	0.000	0.000	0.000	0.000
265	A	268	ILE	0	0.004	-0.006	28.095	0.146	0.146	0.000	0.000	0.000	0.000
266	A	269	HIS	0	0.053	0.037	31.399	-0.514	-0.514	0.000	0.000	0.000	0.000
267	A	270	THR	0	-0.016	-0.026	33.386	0.282	0.282	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.040	-0.022	32.427	0.212	0.212	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.015	0.022	30.983	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	273	PHE	0	0.033	0.013	32.271	-0.171	-0.171	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.050	0.001	34.783	0.398	0.398	0.000	0.000	0.000	0.000
272	A	275	LEU	0	0.040	0.018	33.355	-0.676	-0.676	0.000	0.000	0.000	0.000
273	A	276	PRO	0	-0.021	-0.003	31.074	0.412	0.412	0.000	0.000	0.000	0.000
274	A	277	GLN	0	-0.027	-0.035	34.136	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	278	TYR	0	0.040	0.015	29.602	0.147	0.147	0.000	0.000	0.000	0.000
276	A	279	LEU	0	0.007	0.009	32.345	0.105	0.105	0.000	0.000	0.000	0.000
277	A	280	GLN	0	-0.044	-0.026	35.747	0.594	0.594	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.852	-0.927	39.100	-14.930	-14.930	0.000	0.000	0.000	0.000
279	A	282	ALA	0	-0.028	-0.008	37.412	0.307	0.307	0.000	0.000	0.000	0.000
280	A	283	LEU	0	-0.001	-0.011	36.633	0.240	0.240	0.000	0.000	0.000	0.000
281	A	284	ALA	0	-0.012	0.002	40.463	0.311	0.311	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.092	-0.038	42.617	0.363	0.363	0.000	0.000	0.000	0.000
283	A	286	GLN	0	-0.087	-0.048	42.177	0.296	0.296	0.000	0.000	0.000	0.000
284	A	287	PRO	-1	-0.930	-0.950	45.373	-12.980	-12.980	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:4:LYS)