FMO DATABASE

FMODB ID: NZLNQ

Calculation Name: 1AL3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AL3

Chain ID: A

ChEMBL ID:

UniProt ID: P45600

Base Structure: X-ray

Registration Date: 2025-09-02

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2880984.128351
FMO2-HF: Nuclear repulsion	2789252.395325
FMO2-HF: Total energy	-91731.733026
FMO2-MP2: Total energy	-92001.781272

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:88:THR)

Summations of interaction energy for fragment #1(A:88:THR)

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.
-28.234	-18.65	4.441	-6.097	-7.928	-0.055

Interaction energy analysis for fragmet #1(A:88:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.914

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	90	PRO	0	0.032	0.017	3.514	-1.102	0.838	0.002	-0.902	-1.039	-0.002
30	A	117	GLU	-1	-0.859	-0.914	3.917	-37.329	-37.136	0.000	-0.062	-0.130	0.000
31	A	118	ARG	1	0.801	0.914	2.428	17.027	20.127	1.565	-1.987	-2.678	-0.025
32	A	119	TYR	0	-0.005	-0.023	2.644	-21.494	-18.086	0.985	-2.349	-2.045	-0.024
33	A	120	PRO	0	0.049	0.022	2.419	4.572	5.461	1.890	-0.788	-1.992	-0.004
34	A	121	ARG	1	0.872	0.933	5.194	34.634	34.688	-0.001	-0.009	-0.044	0.000
4	A	91	ASP	-1	-0.804	-0.889	5.908	-30.240	-30.240	0.000	0.000	0.000	0.000
5	A	92	LYS	1	0.953	0.978	7.794	19.148	19.148	0.000	0.000	0.000	0.000
6	A	93	GLY	0	-0.005	-0.011	10.287	1.234	1.234	0.000	0.000	0.000	0.000
7	A	94	SER	0	-0.022	0.003	12.797	-0.464	-0.464	0.000	0.000	0.000	0.000
8	A	95	LEU	0	-0.013	0.012	13.244	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	96	TYR	0	0.014	0.016	15.573	-0.533	-0.533	0.000	0.000	0.000	0.000
10	A	97	VAL	0	0.006	0.004	16.859	0.388	0.388	0.000	0.000	0.000	0.000
11	A	98	ALA	0	0.031	0.026	19.784	0.146	0.146	0.000	0.000	0.000	0.000
12	A	99	THR	0	-0.014	-0.037	21.138	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	100	THR	0	0.052	0.025	24.118	0.374	0.374	0.000	0.000	0.000	0.000
14	A	101	HIS	0	-0.005	-0.011	24.807	-0.530	-0.530	0.000	0.000	0.000	0.000
15	A	102	THR	0	0.029	0.008	25.197	-0.348	-0.348	0.000	0.000	0.000	0.000
16	A	103	GLN	0	0.054	0.041	22.573	-0.665	-0.665	0.000	0.000	0.000	0.000
17	A	104	ALA	0	-0.006	-0.016	20.603	-0.634	-0.634	0.000	0.000	0.000	0.000
18	A	105	ARG	1	0.802	0.879	20.616	11.191	11.191	0.000	0.000	0.000	0.000
19	A	106	TYR	0	0.008	0.007	22.479	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	107	ALA	0	-0.030	0.001	21.627	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	108	LEU	0	-0.008	-0.002	17.661	-0.713	-0.713	0.000	0.000	0.000	0.000
22	A	109	PRO	0	0.016	0.019	16.087	-1.423	-1.423	0.000	0.000	0.000	0.000
23	A	110	GLY	0	0.034	0.012	14.209	-1.192	-1.192	0.000	0.000	0.000	0.000
24	A	111	VAL	0	-0.002	0.008	12.707	-1.985	-1.985	0.000	0.000	0.000	0.000
25	A	112	ILE	0	0.010	-0.012	11.851	-2.116	-2.116	0.000	0.000	0.000	0.000
26	A	113	LYS	1	0.848	0.924	8.941	24.943	24.943	0.000	0.000	0.000	0.000
27	A	114	GLY	0	0.076	0.028	8.289	-2.812	-2.812	0.000	0.000	0.000	0.000
28	A	115	PHE	0	-0.041	-0.015	7.204	-4.842	-4.842	0.000	0.000	0.000	0.000
29	A	116	ILE	0	-0.006	-0.011	6.731	-4.202	-4.202	0.000	0.000	0.000	0.000
35	A	122	VAL	0	-0.020	-0.001	7.337	3.254	3.254	0.000	0.000	0.000	0.000
36	A	123	SER	0	-0.014	-0.011	9.646	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	124	LEU	0	-0.023	-0.014	11.669	1.131	1.131	0.000	0.000	0.000	0.000
38	A	125	HIS	0	-0.030	-0.005	13.459	0.808	0.808	0.000	0.000	0.000	0.000
39	A	126	MET	0	0.005	-0.003	16.262	-0.368	-0.368	0.000	0.000	0.000	0.000
40	A	127	HIS	0	-0.006	0.001	18.971	0.280	0.280	0.000	0.000	0.000	0.000
41	A	128	GLN	0	0.009	-0.002	22.785	0.360	0.360	0.000	0.000	0.000	0.000
42	A	129	GLY	0	0.024	0.008	24.451	0.244	0.244	0.000	0.000	0.000	0.000
43	A	130	SER	0	0.020	0.010	28.207	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	131	PRO	0	0.081	0.025	30.485	-0.220	-0.220	0.000	0.000	0.000	0.000
45	A	132	THR	0	-0.009	0.003	31.713	0.043	0.043	0.000	0.000	0.000	0.000
46	A	133	GLN	0	0.017	0.007	29.548	-0.183	-0.183	0.000	0.000	0.000	0.000
47	A	134	ILE	0	-0.021	-0.001	26.276	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	135	ALA	0	0.022	0.010	28.218	-0.227	-0.227	0.000	0.000	0.000	0.000
49	A	136	GLU	-1	-0.902	-0.956	30.947	-9.211	-9.211	0.000	0.000	0.000	0.000
50	A	137	ALA	0	-0.043	-0.023	25.866	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	138	VAL	0	0.028	0.009	25.692	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	139	SER	0	-0.035	-0.048	27.687	0.021	0.021	0.000	0.000	0.000	0.000
53	A	140	LYS	1	0.847	0.928	29.177	9.771	9.771	0.000	0.000	0.000	0.000
54	A	141	GLY	0	-0.014	0.000	26.291	0.011	0.011	0.000	0.000	0.000	0.000
55	A	142	ASN	0	-0.069	-0.032	24.691	-0.193	-0.193	0.000	0.000	0.000	0.000
56	A	143	ALA	0	-0.017	-0.020	22.325	-0.430	-0.430	0.000	0.000	0.000	0.000
57	A	144	ASP	-1	-0.867	-0.912	18.682	-15.449	-15.449	0.000	0.000	0.000	0.000
58	A	145	PHE	0	-0.015	-0.023	17.463	0.174	0.174	0.000	0.000	0.000	0.000
59	A	146	ALA	0	0.028	0.020	22.003	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	147	ILE	0	-0.025	-0.010	19.529	-0.158	-0.158	0.000	0.000	0.000	0.000
61	A	148	ALA	0	-0.003	0.001	24.137	0.080	0.080	0.000	0.000	0.000	0.000
62	A	149	THR	0	0.019	0.012	27.603	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	150	GLU	-1	-0.885	-0.939	30.622	-8.758	-8.758	0.000	0.000	0.000	0.000
64	A	151	ALA	0	-0.012	0.000	31.709	-0.282	-0.282	0.000	0.000	0.000	0.000
65	A	152	LEU	0	0.010	-0.001	28.243	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	153	HIS	1	0.838	0.907	32.812	9.436	9.436	0.000	0.000	0.000	0.000
67	A	154	LEU	0	0.050	0.011	34.762	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	155	TYR	0	-0.006	0.008	35.432	0.156	0.156	0.000	0.000	0.000	0.000
69	A	156	ASP	-1	-0.822	-0.869	31.984	-9.743	-9.743	0.000	0.000	0.000	0.000
70	A	157	ASP	-1	-0.861	-0.921	32.903	-9.486	-9.486	0.000	0.000	0.000	0.000
71	A	158	LEU	0	-0.028	-0.019	28.946	-0.423	-0.423	0.000	0.000	0.000	0.000
72	A	159	VAL	0	0.015	0.024	26.134	0.318	0.318	0.000	0.000	0.000	0.000
73	A	160	MET	0	-0.042	-0.009	27.292	-0.461	-0.461	0.000	0.000	0.000	0.000
74	A	161	LEU	0	0.038	0.015	23.232	0.255	0.255	0.000	0.000	0.000	0.000
75	A	162	PRO	0	0.003	0.020	25.858	-0.284	-0.284	0.000	0.000	0.000	0.000
76	A	163	CYS	0	-0.051	-0.021	22.830	-0.538	-0.538	0.000	0.000	0.000	0.000
77	A	164	TYR	0	0.004	-0.041	23.557	-0.216	-0.216	0.000	0.000	0.000	0.000
78	A	165	HIS	0	0.056	0.051	26.626	0.051	0.051	0.000	0.000	0.000	0.000
79	A	166	TRP	0	-0.017	-0.012	29.308	-0.186	-0.186	0.000	0.000	0.000	0.000
80	A	167	ASN	0	0.032	0.002	31.439	0.287	0.287	0.000	0.000	0.000	0.000
81	A	168	ARG	1	0.811	0.884	34.274	8.332	8.332	0.000	0.000	0.000	0.000
82	A	169	SER	0	-0.010	-0.008	35.497	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	170	ILE	0	-0.001	-0.003	37.315	0.026	0.026	0.000	0.000	0.000	0.000
84	A	171	VAL	0	-0.021	-0.011	36.013	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	172	VAL	0	-0.004	0.002	39.478	0.168	0.168	0.000	0.000	0.000	0.000
86	A	173	THR	0	0.065	0.039	40.684	-0.173	-0.173	0.000	0.000	0.000	0.000
87	A	174	PRO	0	-0.006	-0.018	41.124	0.117	0.117	0.000	0.000	0.000	0.000
88	A	175	GLU	-1	-0.890	-0.946	43.714	-6.991	-6.991	0.000	0.000	0.000	0.000
89	A	176	HIS	0	0.002	0.016	45.759	0.181	0.181	0.000	0.000	0.000	0.000
90	A	177	PRO	0	-0.006	-0.016	47.548	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	178	LEU	0	-0.014	-0.013	46.309	0.046	0.046	0.000	0.000	0.000	0.000
92	A	179	ALA	0	-0.019	0.006	44.248	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	180	THR	0	-0.007	-0.015	44.797	-0.110	-0.110	0.000	0.000	0.000	0.000
94	A	181	LYS	1	0.836	0.919	47.514	6.428	6.428	0.000	0.000	0.000	0.000
95	A	182	GLY	0	0.017	0.026	44.157	0.035	0.035	0.000	0.000	0.000	0.000
96	A	183	SER	0	-0.060	-0.041	43.603	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	184	VAL	0	-0.002	-0.015	44.958	0.126	0.126	0.000	0.000	0.000	0.000
98	A	185	SER	0	0.013	0.005	46.775	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	186	ILE	0	0.019	0.003	47.278	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	187	GLU	-1	-0.835	-0.934	49.186	-6.147	-6.147	0.000	0.000	0.000	0.000
101	A	188	GLU	-1	-0.797	-0.868	50.584	-6.194	-6.194	0.000	0.000	0.000	0.000
102	A	189	LEU	0	0.014	0.007	44.444	0.004	0.004	0.000	0.000	0.000	0.000
103	A	190	ALA	0	-0.001	0.002	48.671	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	191	GLN	0	-0.068	-0.044	51.043	0.173	0.173	0.000	0.000	0.000	0.000
105	A	192	TYR	0	-0.015	-0.011	48.372	0.065	0.065	0.000	0.000	0.000	0.000
106	A	193	PRO	0	-0.005	0.011	48.455	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	194	LEU	0	-0.003	-0.008	44.272	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	195	VAL	0	0.005	0.013	39.994	0.043	0.043	0.000	0.000	0.000	0.000
109	A	196	THR	0	-0.016	-0.029	38.942	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	197	TYR	0	0.048	0.022	32.372	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	198	THR	0	0.026	0.010	37.405	0.321	0.321	0.000	0.000	0.000	0.000
112	A	199	PHE	0	0.018	-0.004	38.703	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	200	GLY	0	0.017	0.011	37.844	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	201	PHE	0	-0.002	-0.019	32.143	-0.324	-0.324	0.000	0.000	0.000	0.000
115	A	202	THR	0	-0.021	-0.011	31.272	0.049	0.049	0.000	0.000	0.000	0.000
116	A	203	GLY	0	0.083	0.043	33.305	0.079	0.079	0.000	0.000	0.000	0.000
117	A	204	ARG	1	0.761	0.856	35.880	7.598	7.598	0.000	0.000	0.000	0.000
118	A	205	SER	0	0.036	0.011	38.899	0.155	0.155	0.000	0.000	0.000	0.000
119	A	206	GLU	-1	-0.828	-0.900	38.189	-7.825	-7.825	0.000	0.000	0.000	0.000
120	A	207	LEU	0	-0.022	0.003	41.176	0.177	0.177	0.000	0.000	0.000	0.000
121	A	208	ASP	-1	-0.782	-0.877	42.988	-6.990	-6.990	0.000	0.000	0.000	0.000
122	A	209	THR	0	-0.037	-0.024	43.746	0.220	0.220	0.000	0.000	0.000	0.000
123	A	210	ALA	0	-0.001	0.001	44.674	0.158	0.158	0.000	0.000	0.000	0.000
124	A	211	PHE	0	0.013	-0.013	45.575	0.131	0.131	0.000	0.000	0.000	0.000
125	A	212	ASN	0	-0.016	-0.012	48.636	0.248	0.248	0.000	0.000	0.000	0.000
126	A	213	ARG	1	0.900	0.951	47.231	6.792	6.792	0.000	0.000	0.000	0.000
127	A	214	ALA	0	0.002	0.013	50.922	0.096	0.096	0.000	0.000	0.000	0.000
128	A	215	GLY	0	-0.015	0.006	52.627	0.115	0.115	0.000	0.000	0.000	0.000
129	A	216	LEU	0	-0.039	-0.012	51.630	0.098	0.098	0.000	0.000	0.000	0.000
130	A	217	THR	0	0.008	-0.009	51.710	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	218	PRO	0	-0.002	0.016	47.068	0.031	0.031	0.000	0.000	0.000	0.000
132	A	219	ARG	1	0.871	0.938	49.195	6.036	6.036	0.000	0.000	0.000	0.000
133	A	220	ILE	0	-0.026	-0.015	44.067	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	221	VAL	0	-0.017	-0.003	46.183	0.100	0.100	0.000	0.000	0.000	0.000
135	A	222	PHE	0	-0.015	0.000	39.213	0.004	0.004	0.000	0.000	0.000	0.000
136	A	223	THR	0	-0.012	-0.009	40.889	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	224	ALA	0	0.023	0.023	36.131	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	225	THR	0	-0.008	-0.015	33.445	0.099	0.099	0.000	0.000	0.000	0.000
139	A	226	ASP	-1	-0.867	-0.937	30.547	-9.753	-9.753	0.000	0.000	0.000	0.000
140	A	227	ALA	0	0.049	0.010	30.519	0.269	0.269	0.000	0.000	0.000	0.000
141	A	228	ASP	-1	-0.774	-0.843	28.435	-10.720	-10.720	0.000	0.000	0.000	0.000
142	A	229	VAL	0	0.011	0.016	31.906	0.260	0.260	0.000	0.000	0.000	0.000
143	A	230	ILE	0	-0.020	-0.002	35.204	0.223	0.223	0.000	0.000	0.000	0.000
144	A	231	LYS	1	0.823	0.882	29.662	10.349	10.349	0.000	0.000	0.000	0.000
145	A	232	THR	0	-0.037	-0.021	34.695	0.117	0.117	0.000	0.000	0.000	0.000
146	A	233	TYR	0	0.004	-0.018	37.070	0.148	0.148	0.000	0.000	0.000	0.000
147	A	234	VAL	0	-0.028	0.001	38.945	0.193	0.193	0.000	0.000	0.000	0.000
148	A	235	ARG	1	0.766	0.836	32.947	9.190	9.190	0.000	0.000	0.000	0.000
149	A	236	LEU	0	-0.060	-0.021	40.286	0.144	0.144	0.000	0.000	0.000	0.000
150	A	237	GLY	0	0.016	0.013	43.081	0.181	0.181	0.000	0.000	0.000	0.000
151	A	238	LEU	0	-0.063	-0.033	44.032	0.136	0.136	0.000	0.000	0.000	0.000
152	A	239	GLY	0	-0.024	-0.022	44.778	0.147	0.147	0.000	0.000	0.000	0.000
153	A	240	VAL	0	-0.034	-0.002	43.431	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	241	GLY	0	0.033	0.012	39.631	0.001	0.001	0.000	0.000	0.000	0.000
155	A	242	VAL	0	-0.041	-0.015	39.314	0.004	0.004	0.000	0.000	0.000	0.000
156	A	243	ILE	0	0.013	0.016	33.336	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	244	ALA	0	0.015	-0.004	31.050	0.086	0.086	0.000	0.000	0.000	0.000
158	A	245	SER	0	0.015	-0.007	31.258	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	246	MET	0	0.020	0.006	26.360	0.036	0.036	0.000	0.000	0.000	0.000
160	A	247	ALA	0	-0.047	-0.023	27.484	-0.330	-0.330	0.000	0.000	0.000	0.000
161	A	248	VAL	0	0.031	0.018	29.320	0.169	0.169	0.000	0.000	0.000	0.000
162	A	249	ASP	-1	-0.783	-0.842	27.232	-11.324	-11.324	0.000	0.000	0.000	0.000
163	A	250	PRO	0	0.029	-0.009	30.173	0.100	0.100	0.000	0.000	0.000	0.000
164	A	251	VAL	0	-0.055	-0.012	26.432	0.140	0.140	0.000	0.000	0.000	0.000
165	A	252	SER	0	-0.073	-0.071	26.654	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	253	ASP	-1	-0.821	-0.900	28.677	-9.836	-9.836	0.000	0.000	0.000	0.000
167	A	254	PRO	0	0.005	0.014	31.718	0.240	0.240	0.000	0.000	0.000	0.000
168	A	255	ASP	-1	-0.810	-0.866	34.510	-8.522	-8.522	0.000	0.000	0.000	0.000
169	A	256	LEU	0	-0.042	-0.025	34.988	0.230	0.230	0.000	0.000	0.000	0.000
170	A	257	VAL	0	-0.015	0.005	36.955	-0.162	-0.162	0.000	0.000	0.000	0.000
171	A	258	LYS	1	0.803	0.892	31.779	9.836	9.836	0.000	0.000	0.000	0.000
172	A	259	LEU	0	0.002	0.007	37.924	0.039	0.039	0.000	0.000	0.000	0.000
173	A	260	ASP	-1	-0.845	-0.914	37.720	-8.496	-8.496	0.000	0.000	0.000	0.000
174	A	261	ALA	0	0.018	-0.002	39.308	0.222	0.222	0.000	0.000	0.000	0.000
175	A	262	ASN	0	-0.027	-0.024	36.647	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	263	GLY	0	-0.034	-0.008	40.603	0.153	0.153	0.000	0.000	0.000	0.000
177	A	264	ILE	0	-0.041	-0.005	43.258	0.162	0.162	0.000	0.000	0.000	0.000
178	A	265	PHE	0	-0.022	-0.020	40.106	0.100	0.100	0.000	0.000	0.000	0.000
179	A	266	SER	0	0.025	0.014	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	267	HIS	0	-0.023	-0.002	34.432	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	268	SER	0	0.002	0.012	33.675	0.210	0.210	0.000	0.000	0.000	0.000
182	A	269	THR	0	0.035	-0.001	29.392	-0.100	-0.100	0.000	0.000	0.000	0.000
183	A	270	THR	0	-0.071	-0.006	24.858	0.179	0.179	0.000	0.000	0.000	0.000
184	A	271	LYS	1	0.899	0.927	26.417	9.740	9.740	0.000	0.000	0.000	0.000
185	A	272	ILE	0	0.004	0.007	19.662	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	273	GLY	0	0.000	-0.010	23.980	0.396	0.396	0.000	0.000	0.000	0.000
187	A	274	PHE	0	0.040	0.015	23.208	-0.470	-0.470	0.000	0.000	0.000	0.000
188	A	275	ARG	1	0.993	1.006	25.381	11.417	11.417	0.000	0.000	0.000	0.000
189	A	276	ARG	1	0.842	0.915	26.469	9.441	9.441	0.000	0.000	0.000	0.000
190	A	277	SER	0	-0.028	-0.012	27.693	-0.201	-0.201	0.000	0.000	0.000	0.000
191	A	278	THR	0	-0.044	-0.026	21.615	-0.166	-0.166	0.000	0.000	0.000	0.000
192	A	279	PHE	0	-0.022	-0.019	21.383	-0.222	-0.222	0.000	0.000	0.000	0.000
193	A	280	LEU	0	0.045	0.026	18.977	-0.882	-0.882	0.000	0.000	0.000	0.000
194	A	281	ARG	1	0.945	0.968	14.684	16.729	16.729	0.000	0.000	0.000	0.000
195	A	282	SER	0	-0.018	-0.039	11.074	0.695	0.695	0.000	0.000	0.000	0.000
196	A	283	TYR	0	0.015	-0.023	9.769	-0.174	-0.174	0.000	0.000	0.000	0.000
197	A	284	MET	0	-0.033	0.004	11.143	0.179	0.179	0.000	0.000	0.000	0.000
198	A	285	TYR	0	-0.025	-0.051	14.667	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	286	ASP	-1	-0.850	-0.881	9.330	-31.007	-31.007	0.000	0.000	0.000	0.000
200	A	287	PHE	0	0.018	0.000	12.196	0.527	0.527	0.000	0.000	0.000	0.000
201	A	288	ILE	0	0.021	0.008	13.509	0.663	0.663	0.000	0.000	0.000	0.000
202	A	289	GLN	0	0.023	0.019	14.565	1.256	1.256	0.000	0.000	0.000	0.000
203	A	290	ARG	1	0.771	0.860	7.644	31.072	31.072	0.000	0.000	0.000	0.000
204	A	291	PHE	0	-0.021	-0.019	14.429	0.352	0.352	0.000	0.000	0.000	0.000
205	A	292	ALA	0	-0.006	-0.002	17.535	0.840	0.840	0.000	0.000	0.000	0.000
206	A	293	PRO	0	-0.005	-0.005	17.861	0.112	0.112	0.000	0.000	0.000	0.000
207	A	294	HIS	0	0.010	0.004	19.362	-0.315	-0.315	0.000	0.000	0.000	0.000
208	A	295	LEU	0	-0.048	-0.017	20.478	0.463	0.463	0.000	0.000	0.000	0.000
209	A	296	THR	0	0.004	-0.024	19.164	-0.797	-0.797	0.000	0.000	0.000	0.000
210	A	297	ARG	1	0.890	0.934	15.711	18.131	18.131	0.000	0.000	0.000	0.000
211	A	298	ASP	-1	-0.799	-0.870	19.868	-13.281	-13.281	0.000	0.000	0.000	0.000
212	A	299	VAL	0	0.047	0.048	23.317	0.596	0.596	0.000	0.000	0.000	0.000
213	A	300	VAL	0	-0.025	-0.019	20.211	0.426	0.426	0.000	0.000	0.000	0.000
214	A	301	ASP	-1	-0.843	-0.907	21.957	-14.019	-14.019	0.000	0.000	0.000	0.000
215	A	302	THR	0	-0.024	-0.027	24.544	0.579	0.579	0.000	0.000	0.000	0.000
216	A	303	ALA	0	-0.001	-0.007	26.541	0.442	0.442	0.000	0.000	0.000	0.000
217	A	304	VAL	0	-0.055	-0.028	24.646	0.289	0.289	0.000	0.000	0.000	0.000
218	A	305	ALA	0	-0.012	-0.001	27.873	0.343	0.343	0.000	0.000	0.000	0.000
219	A	306	LEU	0	-0.004	0.015	30.528	0.419	0.419	0.000	0.000	0.000	0.000
220	A	307	ARG	1	0.957	0.981	32.498	8.229	8.229	0.000	0.000	0.000	0.000
221	A	308	SER	0	-0.030	-0.051	35.001	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	309	ASN	0	0.017	-0.013	31.977	-0.343	-0.343	0.000	0.000	0.000	0.000
223	A	310	GLU	-1	-0.908	-0.950	34.764	-7.819	-7.819	0.000	0.000	0.000	0.000
224	A	311	ASP	-1	-0.820	-0.886	35.934	-8.259	-8.259	0.000	0.000	0.000	0.000
225	A	312	ILE	0	-0.055	-0.019	29.935	-0.174	-0.174	0.000	0.000	0.000	0.000
226	A	313	GLU	-1	-0.899	-0.959	32.312	-9.289	-9.289	0.000	0.000	0.000	0.000
227	A	314	ALA	0	-0.053	-0.024	34.222	0.073	0.073	0.000	0.000	0.000	0.000
228	A	315	MET	0	-0.020	-0.007	28.848	0.003	0.003	0.000	0.000	0.000	0.000
229	A	316	PHE	0	0.000	-0.024	26.408	-0.371	-0.371	0.000	0.000	0.000	0.000
230	A	317	LYS	1	0.886	0.958	31.881	8.504	8.504	0.000	0.000	0.000	0.000
231	A	318	ASP	-1	-0.883	-0.928	33.069	-9.549	-9.549	0.000	0.000	0.000	0.000
232	A	319	ILE	0	-0.050	-0.010	27.028	-0.147	-0.147	0.000	0.000	0.000	0.000
233	A	320	LYS	1	0.955	0.973	29.892	9.762	9.762	0.000	0.000	0.000	0.000
234	A	321	LEU	0	0.002	0.003	27.156	-0.448	-0.448	0.000	0.000	0.000	0.000
235	A	322	PRO	0	-0.038	-0.020	23.728	0.216	0.216	0.000	0.000	0.000	0.000
236	A	323	GLU	-1	-0.929	-0.964	26.808	-9.522	-9.522	0.000	0.000	0.000	0.000
237	A	324	LYS	0	0.074	0.072	22.309	2.393	2.393	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:THR)