FMO DATABASE

FMODB ID: 6755Z

Calculation Name: 4NAW-N-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4NAW

Chain ID: N

ChEMBL ID:

UniProt ID: Q676U5

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4010716.849695
FMO2-HF: Nuclear repulsion	3898190.711707
FMO2-HF: Total energy	-112526.137988
FMO2-MP2: Total energy	-112853.167036

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:ASP)

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

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.
-77.666	-74.056	19.489	-10.716	-12.379	0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.040

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	LYS	1	0.873	0.935	2.332	-22.028	-18.848	4.177	-3.160	-4.196	0.029
4	A	6	ASP	-1	-0.857	-0.922	1.931	-35.126	-35.637	15.289	-7.230	-7.547	-0.021
5	A	7	VAL	0	0.040	0.039	3.908	-0.853	-0.356	0.020	-0.191	-0.325	0.001
7	A	9	ARG	1	0.840	0.899	3.684	-12.035	-11.591	0.003	-0.135	-0.311	0.001
6	A	8	LEU	0	-0.008	0.001	5.948	0.764	0.764	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.888	-0.940	7.119	-4.647	-4.647	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.022	-0.008	9.621	0.139	0.139	0.000	0.000	0.000	0.000
10	A	12	TRP	0	-0.100	-0.054	11.251	0.222	0.222	0.000	0.000	0.000	0.000
11	A	13	PHE	0	-0.037	-0.044	10.863	0.029	0.029	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.069	0.058	13.768	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.754	0.864	15.139	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.050	0.034	18.759	-0.153	-0.153	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.023	0.003	21.743	0.109	0.109	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.012	0.000	24.494	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	19	CYS	0	-0.032	-0.009	27.637	0.031	0.031	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.021	0.004	29.033	0.007	0.007	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.045	0.009	33.697	0.006	0.006	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.043	-0.007	37.402	0.006	0.006	0.000	0.000	0.000	0.000
21	A	23	TYR	0	-0.006	-0.022	40.403	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.022	-0.006	42.407	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.819	-0.893	45.566	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.816	-0.916	43.506	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.040	-0.014	46.899	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.016	-0.025	45.820	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.939	-0.966	48.990	0.028	0.028	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.874	0.924	48.014	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.888	-0.931	45.022	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.014	-0.010	41.972	0.011	0.011	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.906	-0.951	39.444	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	34	PRO	0	0.029	0.009	36.157	0.014	0.014	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.024	-0.007	30.587	0.015	0.015	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.033	0.011	29.649	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.046	-0.030	26.386	0.041	0.041	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.009	0.007	21.243	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.005	0.008	23.074	0.104	0.104	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.009	-0.012	19.501	-0.092	-0.092	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.902	0.921	16.530	0.855	0.855	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.018	0.019	15.453	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.013	0.015	18.864	0.115	0.115	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.035	0.022	22.088	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.090	0.042	25.905	0.029	0.029	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.019	-0.034	28.509	0.012	0.012	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.045	-0.017	24.441	0.021	0.021	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.009	-0.010	23.813	0.033	0.033	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.014	-0.022	27.244	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.808	-0.878	30.480	0.251	0.251	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.940	0.964	27.655	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.033	0.039	31.198	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.924	0.956	33.988	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.942	0.968	35.920	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.059	-0.031	36.327	0.018	0.018	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.069	0.021	36.106	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLN	0	0.008	-0.007	40.145	0.008	0.008	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.789	0.909	39.632	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.015	0.009	43.523	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	MET	0	0.002	0.026	43.996	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.857	0.917	46.908	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.029	-0.040	46.424	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.912	-0.953	48.770	0.050	0.050	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.810	-0.883	48.714	0.025	0.025	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.088	-0.028	43.068	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.004	-0.008	44.090	0.009	0.009	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.833	-0.903	38.662	0.134	0.134	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.045	-0.014	35.847	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	TRP	0	-0.041	-0.027	36.608	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.019	-0.006	32.972	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.798	-0.883	35.383	-0.129	-0.129	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.004	-0.029	31.782	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.804	-0.867	33.650	-0.338	-0.338	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.007	0.011	36.586	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	THR	0	-0.061	-0.043	34.705	0.019	0.019	0.000	0.000	0.000	0.000
74	A	76	PRO	0	-0.013	-0.022	35.690	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.009	-0.002	30.370	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.949	0.971	31.539	0.096	0.096	0.000	0.000	0.000	0.000
77	A	79	TRP	0	0.021	-0.004	30.101	0.018	0.018	0.000	0.000	0.000	0.000
78	A	80	HIS	0	0.038	0.015	28.772	0.023	0.023	0.000	0.000	0.000	0.000
79	A	81	TYR	0	0.004	-0.006	27.120	0.023	0.023	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.009	-0.001	21.956	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.022	-0.002	22.908	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.026	-0.001	20.319	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.051	0.006	21.348	-0.082	-0.082	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.045	-0.029	23.332	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.034	0.011	22.155	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.719	-0.861	19.885	-0.821	-0.821	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.039	-0.011	23.409	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.052	-0.030	26.593	0.018	0.018	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.001	-0.002	27.304	0.013	0.013	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.037	-0.016	23.734	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.009	0.014	25.177	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.019	0.002	27.758	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.031	-0.015	27.955	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.022	0.003	22.984	0.041	0.041	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.041	-0.043	27.241	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	TRP	0	0.016	0.011	25.824	0.018	0.018	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.012	-0.001	28.621	0.061	0.061	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.024	0.005	28.885	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.019	0.011	33.151	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.042	-0.042	35.548	0.018	0.018	0.000	0.000	0.000	0.000
101	A	103	HIS	1	0.825	0.901	37.769	0.056	0.056	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.012	-0.012	40.289	0.017	0.017	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.886	0.940	43.041	0.028	0.028	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.016	-0.020	44.573	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.032	0.032	38.708	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.027	0.021	40.122	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.824	-0.914	41.585	0.068	0.068	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.816	0.901	42.910	0.053	0.053	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.844	-0.899	38.603	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.054	-0.026	35.368	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.024	0.020	34.811	0.009	0.009	0.000	0.000	0.000	0.000
112	A	114	HIS	1	0.811	0.864	36.927	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	115	CYS	0	-0.093	0.000	33.150	0.029	0.029	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.030	0.019	36.030	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.004	-0.004	35.756	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.870	0.914	29.936	-0.355	-0.355	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.862	-0.930	30.889	0.446	0.446	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.011	0.002	32.535	0.016	0.016	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.013	-0.002	27.436	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.836	-0.883	27.712	0.683	0.683	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.020	-0.018	28.576	0.034	0.034	0.000	0.000	0.000	0.000
122	A	124	HIS	0	-0.004	-0.003	27.527	0.017	0.017	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.044	0.018	20.389	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.026	-0.022	25.429	0.070	0.070	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.046	-0.007	27.082	0.022	0.022	0.000	0.000	0.000	0.000
126	A	128	CYS	0	0.012	0.008	25.220	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	129	MET	0	0.010	0.011	21.575	0.057	0.057	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.933	0.970	24.144	-0.580	-0.580	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.809	-0.874	27.226	0.243	0.243	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.039	0.014	22.300	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.740	-0.874	22.827	0.980	0.980	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.019	0.001	24.576	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.044	-0.023	25.520	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.856	0.918	18.483	-1.085	-1.085	0.000	0.000	0.000	0.000
135	A	137	HIS	1	0.770	0.854	19.587	-1.130	-1.130	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.983	0.996	25.028	-0.371	-0.371	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.047	-0.026	27.171	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.028	-0.008	26.458	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.050	0.032	20.880	0.013	0.013	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.011	-0.024	23.788	0.046	0.046	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.049	-0.036	25.279	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.932	-0.941	26.049	0.951	0.951	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.124	-0.034	20.264	0.040	0.040	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.065	0.043	25.669	-0.122	-0.122	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.996	0.978	26.780	-0.570	-0.570	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.884	0.938	26.389	-0.973	-0.973	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.746	-0.883	22.590	1.419	1.419	0.000	0.000	0.000	0.000
148	A	150	HIS	0	-0.033	-0.022	22.986	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.850	0.894	24.850	-0.676	-0.676	0.000	0.000	0.000	0.000
150	A	152	GLN	0	-0.071	-0.030	18.655	-0.141	-0.141	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.004	-0.002	18.836	0.087	0.087	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.053	0.019	21.002	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.036	-0.031	23.185	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.020	0.012	18.967	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.025	0.015	19.044	0.013	0.013	0.000	0.000	0.000	0.000
156	A	158	GLN	0	-0.048	-0.021	20.424	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.060	-0.037	22.172	-0.161	-0.161	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.818	-0.874	16.823	0.963	0.963	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.853	0.928	16.944	-1.330	-1.330	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.077	0.038	7.768	0.187	0.187	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.826	-0.927	10.850	5.668	5.668	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.043	-0.017	13.319	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	165	PHE	0	0.058	0.030	14.435	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	166	TRP	0	0.064	0.031	11.441	0.207	0.207	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.049	-0.016	13.558	0.158	0.158	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.062	-0.027	15.128	-0.171	-0.171	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.063	0.014	14.231	-0.292	-0.292	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.916	0.968	12.389	-3.664	-3.664	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.965	0.993	13.961	-1.837	-1.837	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.014	-0.009	17.520	-0.203	-0.203	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.110	-0.029	13.746	-0.343	-0.343	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.882	-0.931	14.936	2.447	2.447	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.032	-0.013	14.544	-0.263	-0.263	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.017	0.013	19.174	0.123	0.123	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.017	0.004	20.004	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.958	-0.974	20.951	0.617	0.617	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.872	-0.911	21.937	0.374	0.374	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.008	-0.007	18.974	0.177	0.177	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.035	0.003	18.106	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.088	-0.023	16.271	0.031	0.031	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.775	0.865	21.309	-0.589	-0.589	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.047	-0.039	24.759	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.044	0.018	19.580	0.106	0.106	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.030	-0.001	21.084	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.010	0.005	21.920	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.795	0.878	23.746	-0.113	-0.113	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.032	0.024	24.558	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.025	-0.038	24.884	0.061	0.061	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.043	0.008	27.521	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.024	0.015	30.214	0.033	0.033	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.019	0.015	32.708	0.024	0.024	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.082	-0.031	33.809	0.014	0.014	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.887	-0.942	35.899	-0.099	-0.099	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.894	0.955	33.868	0.175	0.175	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.007	-0.011	33.025	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.027	0.006	28.860	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.074	-0.028	29.273	0.035	0.035	0.000	0.000	0.000	0.000
198	A	200	GLN	0	0.035	0.020	28.114	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.905	0.947	28.634	0.090	0.090	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.026	-0.003	28.337	0.021	0.021	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.077	0.047	22.938	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.968	0.971	24.980	-0.097	-0.097	0.000	0.000	0.000	0.000
203	A	205	PRO	0	0.021	0.023	19.811	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.026	-0.003	20.700	-0.071	-0.071	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.040	0.036	22.956	0.023	0.023	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.038	-0.040	25.743	0.042	0.042	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.851	-0.914	26.135	-0.170	-0.170	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.019	-0.005	24.379	0.006	0.006	0.000	0.000	0.000	0.000
209	A	211	GLN	0	-0.085	-0.046	21.715	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.028	-0.019	15.961	0.061	0.061	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.022	-0.003	19.839	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.025	-0.018	18.545	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.022	-0.016	17.767	0.136	0.136	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.062	0.023	20.021	0.073	0.073	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.810	-0.892	22.767	-0.461	-0.461	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.025	-0.004	22.238	0.063	0.063	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.015	-0.015	22.704	0.063	0.063	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.818	0.897	26.124	0.585	0.585	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.946	-0.954	28.062	-0.126	-0.126	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.106	-0.066	27.364	0.044	0.044	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.092	-0.050	27.973	0.033	0.033	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.081	0.052	29.643	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.028	-0.025	31.259	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.033	0.039	28.743	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	227	ILE	0	0.058	0.026	24.812	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.852	-0.920	27.611	-0.493	-0.493	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.072	-0.045	29.670	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.894	-0.941	25.401	-0.757	-0.757	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.839	-0.905	25.712	-0.850	-0.850	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.008	0.010	26.218	0.027	0.027	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.846	-0.920	27.133	-0.668	-0.668	0.000	0.000	0.000	0.000
232	A	234	LYS	1	0.729	0.849	30.378	0.569	0.569	0.000	0.000	0.000	0.000
233	A	235	LYS	1	0.816	0.896	30.295	0.639	0.639	0.000	0.000	0.000	0.000
234	A	236	ASN	0	-0.063	-0.036	27.057	0.055	0.055	0.000	0.000	0.000	0.000
235	A	237	GLN	0	0.000	0.018	22.671	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.029	-0.010	20.244	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	239	MET	0	0.010	0.030	19.272	-0.104	-0.104	0.000	0.000	0.000	0.000
238	A	240	ILE	0	-0.020	-0.024	16.166	0.195	0.195	0.000	0.000	0.000	0.000
239	A	241	HIS	0	-0.079	-0.046	14.379	-0.228	-0.228	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.003	-0.021	15.693	-0.165	-0.165	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.051	-0.013	11.843	-0.161	-0.161	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.806	-0.914	16.156	-1.094	-1.094	0.000	0.000	0.000	0.000
243	A	245	PRO	0	-0.075	-0.034	14.397	-0.256	-0.256	0.000	0.000	0.000	0.000
244	A	246	MET	0	0.045	0.028	14.284	0.243	0.243	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.070	0.035	17.064	0.007	0.007	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.899	-0.949	15.831	-1.798	-1.798	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.055	-0.043	12.503	-0.134	-0.134	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.010	-0.006	12.939	0.250	0.250	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.010	0.002	14.713	0.006	0.006	0.000	0.000	0.000	0.000
250	A	252	GLN	0	0.007	-0.015	15.190	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	253	TRP	0	0.026	0.013	6.779	0.328	0.328	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.065	0.023	12.127	0.156	0.156	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.023	0.000	14.048	0.206	0.206	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.820	-0.916	11.883	1.360	1.360	0.000	0.000	0.000	0.000
255	A	257	HIS	1	0.721	0.848	7.263	-0.850	-0.850	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.039	0.005	10.498	-0.195	-0.195	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.037	-0.019	13.151	-0.158	-0.158	0.000	0.000	0.000	0.000
258	A	260	TYR	0	0.005	0.010	15.165	0.117	0.117	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.010	-0.006	16.321	0.141	0.141	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.830	-0.911	17.976	0.474	0.474	0.000	0.000	0.000	0.000
261	A	263	ASN	0	-0.065	-0.058	18.419	0.046	0.046	0.000	0.000	0.000	0.000
262	A	264	PHE	0	0.019	0.023	19.681	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.001	0.010	16.287	-0.028	-0.028	0.000	0.000	0.000	0.000
264	A	266	HIS	0	-0.060	-0.033	19.910	-0.085	-0.085	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.004	-0.003	20.090	-0.082	-0.082	0.000	0.000	0.000	0.000
266	A	268	SER	0	0.017	0.010	22.067	0.115	0.115	0.000	0.000	0.000	0.000
267	A	269	ILE	0	-0.031	-0.022	23.727	-0.087	-0.087	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.015	-0.003	23.525	0.065	0.065	0.000	0.000	0.000	0.000
269	A	271	PRO	0	-0.014	-0.006	27.017	-0.042	-0.042	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.031	-0.014	23.934	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	273	PRO	-1	-0.946	-0.963	26.932	-0.625	-0.625	0.000	0.000	0.000	0.000

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