FMO DATABASE

FMODB ID: G7J81

Calculation Name: 1A41-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A41

Chain ID: A

ChEMBL ID:

UniProt ID: P68698

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3026496.087419
FMO2-HF: Nuclear repulsion	2932703.941354
FMO2-HF: Total energy	-93792.146065
FMO2-MP2: Total energy	-94066.528615

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:81:ASN)

Summations of interaction energy for fragment #1(A:81:ASN)

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.
63.257	73.867	22.048	-16.468	-16.192	-0.109

Interaction energy analysis for fragmet #1(A:81:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.889

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	83	LYS	1	0.990	0.996	2.832	31.836	35.152	0.584	-1.612	-2.288	0.010
4	A	84	ARG	1	0.884	0.940	2.028	31.568	32.464	6.827	-2.882	-4.841	0.032
5	A	85	ASP	-1	-0.663	-0.820	1.974	-143.258	-139.079	13.697	-10.550	-7.326	-0.136
6	A	86	ARG	1	0.935	0.969	4.523	53.366	53.612	-0.001	-0.041	-0.204	0.000
194	A	274	TYR	0	-0.046	-0.033	2.154	7.208	9.134	0.942	-1.378	-1.492	-0.015
228	A	308	VAL	0	-0.041	-0.009	4.652	-3.529	-3.482	-0.001	-0.005	-0.041	0.000
7	A	87	ILE	0	-0.085	-0.043	6.305	3.921	3.921	0.000	0.000	0.000	0.000
8	A	88	PHE	0	0.032	0.015	7.272	2.791	2.791	0.000	0.000	0.000	0.000
9	A	89	VAL	0	0.079	0.038	8.144	2.964	2.964	0.000	0.000	0.000	0.000
10	A	90	ARG	1	0.939	0.994	9.866	24.907	24.907	0.000	0.000	0.000	0.000
11	A	91	VAL	0	0.001	-0.008	12.409	1.691	1.691	0.000	0.000	0.000	0.000
12	A	92	TYR	0	0.050	0.036	13.247	1.631	1.631	0.000	0.000	0.000	0.000
13	A	93	ASN	0	-0.025	-0.029	13.985	2.361	2.361	0.000	0.000	0.000	0.000
14	A	94	VAL	0	-0.012	0.003	16.559	1.085	1.085	0.000	0.000	0.000	0.000
15	A	95	MET	0	0.027	0.021	17.849	1.276	1.276	0.000	0.000	0.000	0.000
16	A	96	LYS	1	0.949	0.970	18.253	17.049	17.049	0.000	0.000	0.000	0.000
17	A	97	ARG	1	0.892	0.957	19.151	15.540	15.540	0.000	0.000	0.000	0.000
18	A	98	ILE	0	0.032	0.024	21.585	0.583	0.583	0.000	0.000	0.000	0.000
19	A	99	ASN	0	-0.002	-0.006	23.224	0.968	0.968	0.000	0.000	0.000	0.000
20	A	100	CYS	0	-0.027	0.000	25.879	0.615	0.615	0.000	0.000	0.000	0.000
21	A	101	PHE	0	0.030	0.009	27.341	0.490	0.490	0.000	0.000	0.000	0.000
22	A	102	ILE	0	0.017	0.006	26.796	0.398	0.398	0.000	0.000	0.000	0.000
23	A	103	ASN	0	-0.002	-0.015	29.697	0.456	0.456	0.000	0.000	0.000	0.000
24	A	104	LYS	1	0.917	0.983	31.382	10.085	10.085	0.000	0.000	0.000	0.000
25	A	105	ASN	0	-0.022	-0.024	31.771	0.381	0.381	0.000	0.000	0.000	0.000
26	A	106	ILE	0	0.013	0.011	33.212	0.263	0.263	0.000	0.000	0.000	0.000
27	A	107	LYS	1	0.963	0.974	36.056	8.024	8.024	0.000	0.000	0.000	0.000
28	A	108	LYS	0	-0.036	-0.006	36.882	0.280	0.280	0.000	0.000	0.000	0.000
29	A	109	SER	0	-0.015	-0.016	39.682	0.049	0.049	0.000	0.000	0.000	0.000
30	A	110	SER	0	-0.007	-0.027	40.517	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	111	THR	0	0.093	0.037	39.858	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	112	ASP	0	0.022	0.020	38.438	-0.041	-0.041	0.000	0.000	0.000	0.000
33	A	113	SER	-1	-0.579	-0.784	35.934	-8.396	-8.396	0.000	0.000	0.000	0.000
34	A	114	ASN	0	-0.048	-0.041	32.503	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	115	TYR	0	-0.053	-0.021	33.449	-0.319	-0.319	0.000	0.000	0.000	0.000
36	A	116	GLN	0	0.063	0.014	34.292	-0.393	-0.393	0.000	0.000	0.000	0.000
37	A	117	LEU	0	-0.015	0.001	28.860	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	118	ALA	0	-0.029	-0.003	29.829	-0.354	-0.354	0.000	0.000	0.000	0.000
39	A	119	VAL	0	0.009	0.004	30.270	-0.307	-0.307	0.000	0.000	0.000	0.000
40	A	120	PHE	0	0.048	0.025	26.681	-0.239	-0.239	0.000	0.000	0.000	0.000
41	A	121	MET	0	-0.026	-0.018	22.861	-0.378	-0.378	0.000	0.000	0.000	0.000
42	A	122	LEU	0	0.000	0.002	25.740	-0.501	-0.501	0.000	0.000	0.000	0.000
43	A	123	MET	0	-0.036	-0.012	27.571	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	124	GLU	-1	-0.893	-0.939	23.083	-11.888	-11.888	0.000	0.000	0.000	0.000
45	A	125	THR	0	-0.013	-0.048	21.438	-0.358	-0.358	0.000	0.000	0.000	0.000
46	A	126	MET	0	-0.044	0.011	21.707	-0.492	-0.492	0.000	0.000	0.000	0.000
47	A	127	PHE	0	0.026	0.033	17.752	0.318	0.318	0.000	0.000	0.000	0.000
48	A	128	PHE	0	0.015	-0.004	21.730	0.372	0.372	0.000	0.000	0.000	0.000
49	A	129	ILE	0	-0.010	0.010	23.597	0.299	0.299	0.000	0.000	0.000	0.000
50	A	130	ARG	1	0.868	0.934	26.720	11.288	11.288	0.000	0.000	0.000	0.000
51	A	131	PHE	0	0.103	0.054	27.937	-0.294	-0.294	0.000	0.000	0.000	0.000
52	A	132	GLY	0	0.027	-0.016	29.051	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	133	LYS	1	0.823	0.927	25.204	11.294	11.294	0.000	0.000	0.000	0.000
54	A	134	MET	0	0.003	0.013	24.950	-0.612	-0.612	0.000	0.000	0.000	0.000
55	A	135	LYS	1	0.757	0.871	23.124	11.599	11.599	0.000	0.000	0.000	0.000
56	A	136	TYR	0	-0.005	-0.007	16.916	-0.732	-0.732	0.000	0.000	0.000	0.000
57	A	137	LEU	0	0.031	0.051	18.358	0.208	0.208	0.000	0.000	0.000	0.000
58	A	138	LYS	1	0.768	0.834	20.141	11.484	11.484	0.000	0.000	0.000	0.000
59	A	139	GLU	-1	-0.712	-0.823	22.364	-11.381	-11.381	0.000	0.000	0.000	0.000
60	A	140	ASN	0	-0.023	-0.020	25.091	0.427	0.427	0.000	0.000	0.000	0.000
61	A	141	GLU	-1	-0.702	-0.871	26.152	-10.798	-10.798	0.000	0.000	0.000	0.000
62	A	142	THR	0	-0.054	-0.034	24.647	0.215	0.215	0.000	0.000	0.000	0.000
63	A	143	VAL	0	0.065	0.029	27.749	0.196	0.196	0.000	0.000	0.000	0.000
64	A	144	GLY	0	0.014	0.021	30.740	0.294	0.294	0.000	0.000	0.000	0.000
65	A	145	LEU	0	-0.043	-0.027	28.153	0.152	0.152	0.000	0.000	0.000	0.000
66	A	146	LEU	0	-0.023	-0.005	30.094	0.112	0.112	0.000	0.000	0.000	0.000
67	A	147	THR	0	-0.049	-0.032	33.496	0.259	0.259	0.000	0.000	0.000	0.000
68	A	148	LEU	0	-0.018	0.000	34.482	0.141	0.141	0.000	0.000	0.000	0.000
69	A	149	LYS	1	0.878	0.942	36.952	6.941	6.941	0.000	0.000	0.000	0.000
70	A	150	ASN	0	0.035	0.011	40.739	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	151	LYS	1	0.875	0.936	42.454	6.424	6.424	0.000	0.000	0.000	0.000
72	A	152	HIS	1	0.760	0.880	39.840	7.541	7.541	0.000	0.000	0.000	0.000
73	A	153	ILE	0	0.026	0.014	37.866	-0.272	-0.272	0.000	0.000	0.000	0.000
74	A	154	GLU	-1	-0.759	-0.878	40.940	-7.341	-7.341	0.000	0.000	0.000	0.000
75	A	155	ILE	0	-0.003	-0.004	41.773	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	156	SER	0	-0.002	-0.007	43.348	0.198	0.198	0.000	0.000	0.000	0.000
77	A	157	PRO	0	0.044	0.010	44.381	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	158	ASP	-1	-0.895	-0.951	42.434	-7.212	-7.212	0.000	0.000	0.000	0.000
79	A	159	GLU	-1	-0.852	-0.926	38.845	-8.210	-8.210	0.000	0.000	0.000	0.000
80	A	160	ILE	0	-0.019	0.011	38.274	0.173	0.173	0.000	0.000	0.000	0.000
81	A	161	VAL	0	-0.022	-0.020	37.687	-0.280	-0.280	0.000	0.000	0.000	0.000
82	A	162	ILE	0	0.012	0.026	34.278	0.136	0.136	0.000	0.000	0.000	0.000
83	A	163	LYS	1	0.852	0.920	35.993	7.511	7.511	0.000	0.000	0.000	0.000
84	A	164	PHE	0	-0.009	-0.005	30.063	0.046	0.046	0.000	0.000	0.000	0.000
85	A	165	VAL	0	0.027	0.008	35.067	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	166	GLY	0	0.003	0.019	31.675	0.069	0.069	0.000	0.000	0.000	0.000
87	A	167	LYS	1	0.907	0.933	30.604	9.073	9.073	0.000	0.000	0.000	0.000
88	A	168	ASP	-1	-0.852	-0.918	33.776	-8.155	-8.155	0.000	0.000	0.000	0.000
89	A	169	LYS	1	1.032	1.021	28.930	9.746	9.746	0.000	0.000	0.000	0.000
90	A	170	VAL	0	-0.108	-0.052	28.548	-0.263	-0.263	0.000	0.000	0.000	0.000
91	A	171	SER	0	0.029	0.018	31.280	0.099	0.099	0.000	0.000	0.000	0.000
92	A	172	HIS	1	0.750	0.874	27.824	9.854	9.854	0.000	0.000	0.000	0.000
93	A	173	GLU	-1	-0.854	-0.946	33.462	-7.882	-7.882	0.000	0.000	0.000	0.000
94	A	174	PHE	0	-0.060	0.000	31.697	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	175	VAL	0	0.066	0.055	33.808	0.121	0.121	0.000	0.000	0.000	0.000
96	A	176	VAL	0	-0.062	-0.041	33.334	-0.414	-0.414	0.000	0.000	0.000	0.000
97	A	177	HIS	0	0.042	0.019	35.251	0.035	0.035	0.000	0.000	0.000	0.000
98	A	178	LYS	1	0.848	0.927	36.436	7.080	7.080	0.000	0.000	0.000	0.000
99	A	179	SER	0	-0.031	-0.024	35.641	0.073	0.073	0.000	0.000	0.000	0.000
100	A	180	ASN	0	0.001	0.011	30.014	-0.248	-0.248	0.000	0.000	0.000	0.000
101	A	181	ARG	1	0.912	0.940	27.328	10.895	10.895	0.000	0.000	0.000	0.000
102	A	182	LEU	0	-0.001	0.000	31.170	0.072	0.072	0.000	0.000	0.000	0.000
103	A	183	TYR	0	0.027	0.023	33.310	0.199	0.199	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.984	0.985	36.872	7.666	7.666	0.000	0.000	0.000	0.000
105	A	185	PRO	0	-0.003	-0.015	34.497	0.183	0.183	0.000	0.000	0.000	0.000
106	A	186	LEU	0	0.049	0.037	35.142	0.086	0.086	0.000	0.000	0.000	0.000
107	A	187	LEU	0	0.013	0.011	37.500	0.142	0.142	0.000	0.000	0.000	0.000
108	A	188	LYS	1	0.803	0.923	40.233	7.921	7.921	0.000	0.000	0.000	0.000
109	A	189	LEU	0	-0.033	-0.018	35.717	0.036	0.036	0.000	0.000	0.000	0.000
110	A	190	THR	0	0.003	0.003	39.956	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	191	ASP	-1	-0.840	-0.912	42.037	-7.007	-7.007	0.000	0.000	0.000	0.000
112	A	192	ASP	-1	-0.916	-0.963	45.068	-6.327	-6.327	0.000	0.000	0.000	0.000
113	A	193	SER	0	-0.022	-0.009	47.294	0.067	0.067	0.000	0.000	0.000	0.000
114	A	194	SER	0	-0.022	-0.009	45.993	0.139	0.139	0.000	0.000	0.000	0.000
115	A	195	PRO	0	0.003	0.003	45.803	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	196	GLU	-1	-0.830	-0.936	45.123	-6.760	-6.760	0.000	0.000	0.000	0.000
117	A	197	GLU	-1	-0.826	-0.901	42.600	-7.176	-7.176	0.000	0.000	0.000	0.000
118	A	198	PHE	0	-0.063	-0.043	38.117	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	199	LEU	0	0.020	0.014	35.972	0.017	0.017	0.000	0.000	0.000	0.000
120	A	200	PHE	0	-0.035	-0.042	33.080	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	201	ASN	0	0.064	0.046	36.342	-0.191	-0.191	0.000	0.000	0.000	0.000
122	A	202	LYS	0	-0.002	0.024	37.842	0.078	0.078	0.000	0.000	0.000	0.000
123	A	203	LEU	0	-0.091	-0.040	31.268	-0.294	-0.294	0.000	0.000	0.000	0.000
124	A	204	SER	0	0.050	-0.001	32.410	0.224	0.224	0.000	0.000	0.000	0.000
125	A	205	GLU	-1	-0.945	-0.979	27.742	-9.886	-9.886	0.000	0.000	0.000	0.000
126	A	206	ARG	1	0.880	0.918	27.940	8.894	8.894	0.000	0.000	0.000	0.000
127	A	207	LYS	1	0.731	0.859	28.060	8.410	8.410	0.000	0.000	0.000	0.000
128	A	208	VAL	0	0.023	0.012	25.526	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	209	TYR	-1	-0.887	-0.959	19.787	-13.797	-13.797	0.000	0.000	0.000	0.000
130	A	210	GLU	-1	-0.826	-0.895	23.432	-10.228	-10.228	0.000	0.000	0.000	0.000
131	A	211	CYS	-1	-0.823	-0.891	24.780	-11.372	-11.372	0.000	0.000	0.000	0.000
132	A	212	ILE	0	-0.040	-0.040	19.890	-0.538	-0.538	0.000	0.000	0.000	0.000
133	A	213	LYS	0	-0.050	-0.026	19.700	-0.624	-0.624	0.000	0.000	0.000	0.000
134	A	214	GLN	0	-0.011	0.004	20.767	-0.321	-0.321	0.000	0.000	0.000	0.000
135	A	215	PHE	0	-0.064	-0.032	20.736	-0.163	-0.163	0.000	0.000	0.000	0.000
136	A	216	GLY	0	-0.010	0.000	18.160	-0.726	-0.726	0.000	0.000	0.000	0.000
137	A	217	ILE	0	-0.099	-0.064	14.339	-1.485	-1.485	0.000	0.000	0.000	0.000
138	A	218	ARG	1	0.918	0.954	10.362	19.404	19.404	0.000	0.000	0.000	0.000
139	A	219	ILE	0	0.083	0.031	16.070	-0.877	-0.877	0.000	0.000	0.000	0.000
140	A	220	LYS	1	0.920	0.955	12.551	16.145	16.145	0.000	0.000	0.000	0.000
141	A	221	ASP	-1	-0.780	-0.867	11.285	-20.904	-20.904	0.000	0.000	0.000	0.000
142	A	222	LEU	0	0.085	0.038	12.598	-1.032	-1.032	0.000	0.000	0.000	0.000
143	A	223	ARG	1	0.858	0.930	15.086	14.566	14.566	0.000	0.000	0.000	0.000
144	A	224	THR	0	-0.141	-0.082	10.279	-0.618	-0.618	0.000	0.000	0.000	0.000
145	A	225	TYR	0	0.083	0.041	11.993	-1.084	-1.084	0.000	0.000	0.000	0.000
146	A	226	GLY	0	0.088	0.028	13.003	-0.104	-0.104	0.000	0.000	0.000	0.000
147	A	227	VAL	0	-0.076	-0.022	13.107	0.422	0.422	0.000	0.000	0.000	0.000
148	A	228	ASN	0	-0.018	-0.019	8.062	0.631	0.631	0.000	0.000	0.000	0.000
149	A	229	TYR	0	0.042	0.025	12.240	-0.201	-0.201	0.000	0.000	0.000	0.000
150	A	230	THR	0	0.003	-0.011	15.314	0.787	0.787	0.000	0.000	0.000	0.000
151	A	231	PHE	0	-0.017	-0.007	12.372	0.358	0.358	0.000	0.000	0.000	0.000
152	A	232	LEU	0	0.010	-0.004	11.152	0.372	0.372	0.000	0.000	0.000	0.000
153	A	233	TYR	0	0.031	0.018	15.152	0.558	0.558	0.000	0.000	0.000	0.000
154	A	234	ASN	0	-0.008	-0.005	18.611	1.222	1.222	0.000	0.000	0.000	0.000
155	A	235	PHE	0	-0.018	-0.009	16.002	0.309	0.309	0.000	0.000	0.000	0.000
156	A	236	TRP	0	-0.014	-0.007	18.029	0.682	0.682	0.000	0.000	0.000	0.000
157	A	237	THR	0	0.012	0.004	19.800	0.809	0.809	0.000	0.000	0.000	0.000
158	A	238	ASN	0	-0.045	-0.031	20.209	1.229	1.229	0.000	0.000	0.000	0.000
159	A	239	VAL	0	-0.027	-0.029	19.143	0.488	0.488	0.000	0.000	0.000	0.000
160	A	240	LYS	1	0.845	0.928	22.356	12.789	12.789	0.000	0.000	0.000	0.000
161	A	241	SER	0	-0.038	-0.016	25.229	0.601	0.601	0.000	0.000	0.000	0.000
162	A	242	ILE	0	-0.081	-0.031	24.530	0.363	0.363	0.000	0.000	0.000	0.000
163	A	243	SER	0	-0.018	0.006	26.919	-0.238	-0.238	0.000	0.000	0.000	0.000
164	A	244	PRO	0	0.069	0.027	28.727	0.280	0.280	0.000	0.000	0.000	0.000
165	A	245	LEU	0	0.053	0.027	22.117	-0.218	-0.218	0.000	0.000	0.000	0.000
166	A	246	PRO	0	-0.041	-0.022	22.730	0.023	0.023	0.000	0.000	0.000	0.000
167	A	247	SER	0	0.027	0.023	21.701	-0.225	-0.225	0.000	0.000	0.000	0.000
168	A	248	PRO	0	0.109	0.034	16.117	-0.131	-0.131	0.000	0.000	0.000	0.000
169	A	249	LYS	1	0.963	0.975	15.338	17.976	17.976	0.000	0.000	0.000	0.000
170	A	250	LYS	1	0.968	0.996	17.880	11.835	11.835	0.000	0.000	0.000	0.000
171	A	251	LEU	0	0.060	0.040	18.601	0.222	0.222	0.000	0.000	0.000	0.000
172	A	252	ILE	0	0.002	0.025	12.992	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	253	ALA	0	-0.026	-0.014	16.593	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	254	LEU	0	-0.004	0.009	19.112	0.276	0.276	0.000	0.000	0.000	0.000
175	A	255	THR	0	0.049	0.010	16.049	0.388	0.388	0.000	0.000	0.000	0.000
176	A	256	ILE	0	-0.070	-0.034	13.873	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	257	LYS	1	0.854	0.918	17.435	12.093	12.093	0.000	0.000	0.000	0.000
178	A	258	GLN	0	0.120	0.056	21.136	-0.307	-0.307	0.000	0.000	0.000	0.000
179	A	259	THR	0	-0.015	-0.028	15.893	0.082	0.082	0.000	0.000	0.000	0.000
180	A	260	ALA	0	-0.072	-0.040	19.188	0.063	0.063	0.000	0.000	0.000	0.000
181	A	261	GLU	-1	-0.876	-0.915	20.467	-11.581	-11.581	0.000	0.000	0.000	0.000
182	A	262	VAL	0	0.000	0.006	21.748	0.326	0.326	0.000	0.000	0.000	0.000
183	A	263	VAL	0	-0.027	-0.015	18.181	0.156	0.156	0.000	0.000	0.000	0.000
184	A	264	GLY	0	0.039	0.029	21.527	0.274	0.274	0.000	0.000	0.000	0.000
185	A	265	HIS	0	-0.077	-0.036	18.684	-0.179	-0.179	0.000	0.000	0.000	0.000
186	A	266	THR	0	0.049	0.023	17.516	-0.579	-0.579	0.000	0.000	0.000	0.000
187	A	267	PRO	0	0.040	0.033	13.968	-0.245	-0.245	0.000	0.000	0.000	0.000
188	A	268	SER	0	0.024	0.008	11.634	-0.168	-0.168	0.000	0.000	0.000	0.000
189	A	269	ILE	0	0.107	0.041	11.721	-1.281	-1.281	0.000	0.000	0.000	0.000
190	A	270	SER	0	0.019	-0.006	8.062	-2.002	-2.002	0.000	0.000	0.000	0.000
191	A	271	LYS	1	0.859	0.950	7.123	17.774	17.774	0.000	0.000	0.000	0.000
192	A	272	ARG	1	0.946	0.973	8.813	16.487	16.487	0.000	0.000	0.000	0.000
193	A	273	ALA	0	0.050	0.026	8.173	-0.391	-0.391	0.000	0.000	0.000	0.000
195	A	275	MET	0	0.021	0.025	5.912	-2.663	-2.663	0.000	0.000	0.000	0.000
196	A	276	ALA	0	0.027	0.011	8.886	0.644	0.644	0.000	0.000	0.000	0.000
197	A	277	THR	0	-0.042	-0.035	5.233	1.893	1.893	0.000	0.000	0.000	0.000
198	A	278	THR	0	0.005	-0.013	5.605	-1.981	-1.981	0.000	0.000	0.000	0.000
199	A	279	ILE	0	0.003	0.007	7.097	2.361	2.361	0.000	0.000	0.000	0.000
200	A	280	LEU	0	-0.043	-0.035	10.257	1.930	1.930	0.000	0.000	0.000	0.000
201	A	281	GLU	-1	-0.936	-0.964	5.520	-52.920	-52.920	0.000	0.000	0.000	0.000
202	A	282	MET	0	0.033	0.029	9.244	1.679	1.679	0.000	0.000	0.000	0.000
203	A	283	VAL	0	-0.052	-0.039	11.925	2.039	2.039	0.000	0.000	0.000	0.000
204	A	284	LYS	1	0.894	0.965	9.466	31.650	31.650	0.000	0.000	0.000	0.000
205	A	285	ASP	-1	-0.862	-0.910	14.993	-16.264	-16.264	0.000	0.000	0.000	0.000
206	A	286	LYS	0	-0.020	-0.021	17.257	0.082	0.082	0.000	0.000	0.000	0.000
207	A	287	ASN	0	0.055	0.032	20.411	0.934	0.934	0.000	0.000	0.000	0.000
208	A	288	PHE	0	-0.018	0.001	13.961	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	289	LEU	0	-0.026	-0.031	17.516	0.099	0.099	0.000	0.000	0.000	0.000
210	A	290	ASP	-1	-0.839	-0.914	20.333	-12.493	-12.493	0.000	0.000	0.000	0.000
211	A	291	VAL	0	0.037	0.030	20.646	0.508	0.508	0.000	0.000	0.000	0.000
212	A	292	VAL	0	-0.009	-0.004	17.524	0.331	0.331	0.000	0.000	0.000	0.000
213	A	293	SER	0	-0.028	-0.025	20.865	0.630	0.630	0.000	0.000	0.000	0.000
214	A	294	LYS	1	0.868	0.913	24.130	12.264	12.264	0.000	0.000	0.000	0.000
215	A	295	THR	0	-0.042	0.009	20.012	0.018	0.018	0.000	0.000	0.000	0.000
216	A	296	THR	0	0.026	-0.017	23.264	0.176	0.176	0.000	0.000	0.000	0.000
217	A	297	PHE	0	0.024	0.007	17.422	-0.749	-0.749	0.000	0.000	0.000	0.000
218	A	298	ASP	-1	-0.882	-0.946	19.203	-14.903	-14.903	0.000	0.000	0.000	0.000
219	A	299	GLU	-1	-0.811	-0.861	19.091	-13.965	-13.965	0.000	0.000	0.000	0.000
220	A	300	PHE	0	0.001	0.004	14.546	-1.196	-1.196	0.000	0.000	0.000	0.000
221	A	301	LEU	0	-0.027	-0.021	13.764	-1.647	-1.647	0.000	0.000	0.000	0.000
222	A	302	SER	0	-0.015	-0.036	14.049	-1.589	-1.589	0.000	0.000	0.000	0.000
223	A	303	ILE	0	0.064	0.042	14.425	-1.234	-1.234	0.000	0.000	0.000	0.000
224	A	304	VAL	0	-0.016	-0.011	9.851	-2.073	-2.073	0.000	0.000	0.000	0.000
225	A	305	VAL	0	-0.085	-0.049	9.764	-3.823	-3.823	0.000	0.000	0.000	0.000
226	A	306	ASP	-1	-0.856	-0.920	10.521	-22.622	-22.622	0.000	0.000	0.000	0.000
227	A	307	HIS	0	0.009	0.000	6.599	3.205	3.205	0.000	0.000	0.000	0.000
229	A	309	LYS	1	0.747	0.849	6.176	17.057	17.057	0.000	0.000	0.000	0.000
230	A	310	SER	-1	-0.967	-0.969	6.876	-38.419	-38.419	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:ASN)