FMO DATABASE

FMODB ID: ZL6LN

Calculation Name: 3DLS-A-Xray547

Preferred Name: PAS domain-containing serine/threonine-protein kinase

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-diphosphate | magnesium ion

Ligand 3-letter code: ADP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DLS

Chain ID: A

ChEMBL ID: CHEMBL6054

UniProt ID: Q96RG2

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4099363.607515
FMO2-HF: Nuclear repulsion	3985821.978397
FMO2-HF: Total energy	-113541.629117
FMO2-MP2: Total energy	-113873.591656

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:982:ALA)

Summations of interaction energy for fragment #1(A:982:ALA)

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.
-197.248	-195.941	-0.006	-0.496	-0.804	-0.001

Interaction energy analysis for fragmet #1(A:982:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.904

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	984	GLU	-1	-0.840	-0.911	3.857	-38.076	-36.769	-0.006	-0.496	-0.804	-0.001
4	A	985	LEU	0	-0.034	-0.023	6.127	3.147	3.147	0.000	0.000	0.000	0.000
5	A	986	GLU	-1	-0.838	-0.935	8.774	-22.118	-22.118	0.000	0.000	0.000	0.000
6	A	987	GLY	0	-0.009	0.005	11.803	1.777	1.777	0.000	0.000	0.000	0.000
7	A	988	LEU	0	0.009	-0.001	14.355	1.300	1.300	0.000	0.000	0.000	0.000
8	A	989	ALA	0	0.065	0.032	14.703	1.154	1.154	0.000	0.000	0.000	0.000
9	A	990	ALA	0	-0.001	0.013	15.665	0.845	0.845	0.000	0.000	0.000	0.000
10	A	991	CYS	0	-0.028	-0.009	17.470	1.027	1.027	0.000	0.000	0.000	0.000
11	A	992	GLU	-1	-0.887	-0.932	19.983	-12.439	-12.439	0.000	0.000	0.000	0.000
12	A	993	GLY	0	0.057	0.049	21.930	0.049	0.049	0.000	0.000	0.000	0.000
13	A	994	GLU	-1	-0.943	-0.994	25.546	-10.173	-10.173	0.000	0.000	0.000	0.000
14	A	995	TYR	0	0.032	-0.003	22.509	0.402	0.402	0.000	0.000	0.000	0.000
15	A	996	SER	0	0.018	-0.022	23.135	0.128	0.128	0.000	0.000	0.000	0.000
16	A	997	GLN	0	-0.057	-0.006	25.688	0.363	0.363	0.000	0.000	0.000	0.000
17	A	998	LYS	1	0.836	0.921	29.450	9.998	9.998	0.000	0.000	0.000	0.000
18	A	999	TYR	0	-0.057	-0.068	26.971	0.356	0.356	0.000	0.000	0.000	0.000
19	A	1000	SER	0	-0.026	-0.007	25.290	-0.205	-0.205	0.000	0.000	0.000	0.000
20	A	1001	THR	0	0.032	0.018	19.941	0.496	0.496	0.000	0.000	0.000	0.000
21	A	1002	MET	0	-0.070	-0.015	23.051	0.063	0.063	0.000	0.000	0.000	0.000
22	A	1003	SER	0	0.006	-0.005	21.031	-0.319	-0.319	0.000	0.000	0.000	0.000
23	A	1004	PRO	0	-0.012	0.006	17.654	0.195	0.195	0.000	0.000	0.000	0.000
24	A	1005	LEU	0	-0.031	-0.030	19.789	0.764	0.764	0.000	0.000	0.000	0.000
25	A	1006	GLY	0	0.066	0.042	20.644	-0.568	-0.568	0.000	0.000	0.000	0.000
26	A	1007	SER	0	-0.023	-0.022	18.960	-0.719	-0.719	0.000	0.000	0.000	0.000
27	A	1008	GLY	0	0.028	0.018	17.860	0.390	0.390	0.000	0.000	0.000	0.000
28	A	1009	ALA	0	-0.085	-0.042	12.621	-1.023	-1.023	0.000	0.000	0.000	0.000
29	A	1010	PHE	0	-0.043	-0.032	13.100	-1.717	-1.717	0.000	0.000	0.000	0.000
30	A	1011	GLY	0	0.066	0.056	13.214	0.661	0.661	0.000	0.000	0.000	0.000
31	A	1012	PHE	0	-0.030	-0.025	11.217	-0.255	-0.255	0.000	0.000	0.000	0.000
32	A	1013	VAL	0	0.044	0.029	16.424	0.779	0.779	0.000	0.000	0.000	0.000
33	A	1014	TRP	0	-0.024	-0.026	15.379	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	1015	THR	0	0.052	0.051	21.470	0.759	0.759	0.000	0.000	0.000	0.000
35	A	1016	ALA	0	-0.020	-0.016	23.885	-0.516	-0.516	0.000	0.000	0.000	0.000
36	A	1017	VAL	0	0.014	0.005	26.096	0.385	0.385	0.000	0.000	0.000	0.000
37	A	1018	ASP	-1	-0.831	-0.920	29.344	-9.608	-9.608	0.000	0.000	0.000	0.000
38	A	1019	LYS	1	0.865	0.914	28.038	11.224	11.224	0.000	0.000	0.000	0.000
39	A	1020	GLU	-1	-0.967	-0.964	32.836	-8.368	-8.368	0.000	0.000	0.000	0.000
40	A	1021	LYS	1	0.898	0.925	36.003	8.619	8.619	0.000	0.000	0.000	0.000
41	A	1022	ASN	0	-0.067	-0.025	34.192	0.033	0.033	0.000	0.000	0.000	0.000
42	A	1023	LYS	1	0.858	0.955	33.392	9.605	9.605	0.000	0.000	0.000	0.000
43	A	1024	GLU	-1	-0.813	-0.904	29.357	-11.062	-11.062	0.000	0.000	0.000	0.000
44	A	1025	VAL	0	-0.060	-0.035	27.854	0.365	0.365	0.000	0.000	0.000	0.000
45	A	1026	VAL	0	0.042	0.022	24.669	-0.346	-0.346	0.000	0.000	0.000	0.000
46	A	1027	VAL	0	-0.039	-0.011	21.863	0.309	0.309	0.000	0.000	0.000	0.000
47	A	1028	LYS	1	0.866	0.917	20.525	14.022	14.022	0.000	0.000	0.000	0.000
48	A	1029	PHE	0	-0.039	-0.016	17.440	0.271	0.271	0.000	0.000	0.000	0.000
49	A	1030	ILE	0	0.000	-0.009	17.717	-0.935	-0.935	0.000	0.000	0.000	0.000
50	A	1031	LYS	1	0.851	0.928	9.639	30.321	30.321	0.000	0.000	0.000	0.000
51	A	1032	LYS	1	0.779	0.867	16.016	14.448	14.448	0.000	0.000	0.000	0.000
52	A	1033	GLU	-1	-0.914	-0.947	11.521	-25.827	-25.827	0.000	0.000	0.000	0.000
53	A	1034	LYS	1	0.926	0.969	11.716	24.073	24.073	0.000	0.000	0.000	0.000
54	A	1035	VAL	0	-0.016	0.001	15.155	0.380	0.380	0.000	0.000	0.000	0.000
55	A	1036	LEU	0	0.034	0.008	18.107	0.127	0.127	0.000	0.000	0.000	0.000
56	A	1037	GLU	-1	-0.963	-0.987	20.543	-12.045	-12.045	0.000	0.000	0.000	0.000
57	A	1038	ASP	-1	-0.933	-0.969	23.750	-11.500	-11.500	0.000	0.000	0.000	0.000
58	A	1039	CYS	0	-0.032	-0.004	22.726	0.169	0.169	0.000	0.000	0.000	0.000
59	A	1040	TRP	0	-0.035	-0.012	21.000	0.274	0.274	0.000	0.000	0.000	0.000
60	A	1041	ILE	0	-0.017	-0.013	26.135	0.513	0.513	0.000	0.000	0.000	0.000
61	A	1042	GLU	-1	-0.848	-0.908	29.501	-10.626	-10.626	0.000	0.000	0.000	0.000
62	A	1043	ASP	-1	-0.799	-0.905	32.209	-9.084	-9.084	0.000	0.000	0.000	0.000
63	A	1044	PRO	0	-0.069	-0.046	33.837	0.031	0.031	0.000	0.000	0.000	0.000
64	A	1045	LYS	1	0.903	0.951	36.211	8.426	8.426	0.000	0.000	0.000	0.000
65	A	1046	LEU	0	0.002	0.009	30.951	0.029	0.029	0.000	0.000	0.000	0.000
66	A	1047	GLY	0	0.010	0.025	31.421	-0.230	-0.230	0.000	0.000	0.000	0.000
67	A	1048	LYS	1	0.803	0.890	26.868	11.268	11.268	0.000	0.000	0.000	0.000
68	A	1049	VAL	0	0.045	0.026	26.446	-0.298	-0.298	0.000	0.000	0.000	0.000
69	A	1050	THR	0	0.059	0.021	22.112	0.161	0.161	0.000	0.000	0.000	0.000
70	A	1051	LEU	0	0.030	0.005	25.424	0.479	0.479	0.000	0.000	0.000	0.000
71	A	1052	GLU	-1	-0.815	-0.876	22.927	-13.466	-13.466	0.000	0.000	0.000	0.000
72	A	1053	ILE	0	0.022	0.007	24.228	0.410	0.410	0.000	0.000	0.000	0.000
73	A	1054	ALA	0	-0.009	0.003	27.929	0.467	0.467	0.000	0.000	0.000	0.000
74	A	1055	ILE	0	-0.028	-0.015	29.902	0.453	0.453	0.000	0.000	0.000	0.000
75	A	1056	LEU	0	0.035	0.008	27.735	0.333	0.333	0.000	0.000	0.000	0.000
76	A	1057	SER	0	-0.055	-0.029	31.194	0.266	0.266	0.000	0.000	0.000	0.000
77	A	1058	ARG	1	0.734	0.847	33.585	9.782	9.782	0.000	0.000	0.000	0.000
78	A	1059	VAL	0	-0.049	-0.007	34.074	0.282	0.282	0.000	0.000	0.000	0.000
79	A	1060	GLU	-1	-0.855	-0.918	36.457	-8.685	-8.685	0.000	0.000	0.000	0.000
80	A	1061	HIS	0	-0.011	-0.010	38.364	0.124	0.124	0.000	0.000	0.000	0.000
81	A	1062	ALA	0	-0.001	0.003	38.471	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	1063	ASN	0	-0.013	-0.011	37.644	0.117	0.117	0.000	0.000	0.000	0.000
83	A	1064	ILE	0	-0.017	-0.006	33.256	-0.204	-0.204	0.000	0.000	0.000	0.000
84	A	1065	ILE	0	-0.025	0.006	29.318	0.145	0.145	0.000	0.000	0.000	0.000
85	A	1066	LYS	1	0.870	0.931	32.754	8.697	8.697	0.000	0.000	0.000	0.000
86	A	1067	VAL	0	0.020	0.006	30.633	-0.263	-0.263	0.000	0.000	0.000	0.000
87	A	1068	LEU	0	-0.129	-0.073	31.740	0.469	0.469	0.000	0.000	0.000	0.000
88	A	1069	ASP	-1	-0.769	-0.853	30.419	-9.696	-9.696	0.000	0.000	0.000	0.000
89	A	1070	ILE	0	-0.012	-0.003	27.090	-0.336	-0.336	0.000	0.000	0.000	0.000
90	A	1071	PHE	0	-0.024	0.002	26.161	0.255	0.255	0.000	0.000	0.000	0.000
91	A	1072	GLU	-1	-0.809	-0.895	24.099	-13.158	-13.158	0.000	0.000	0.000	0.000
92	A	1073	ASN	0	-0.045	-0.026	19.963	0.142	0.142	0.000	0.000	0.000	0.000
93	A	1074	GLN	0	0.047	0.024	21.049	-0.265	-0.265	0.000	0.000	0.000	0.000
94	A	1075	GLY	0	-0.010	0.002	17.884	-0.292	-0.292	0.000	0.000	0.000	0.000
95	A	1076	PHE	0	-0.028	-0.034	13.775	-1.121	-1.121	0.000	0.000	0.000	0.000
96	A	1077	PHE	0	0.028	0.017	19.402	0.759	0.759	0.000	0.000	0.000	0.000
97	A	1078	GLN	0	-0.055	-0.043	20.825	-0.248	-0.248	0.000	0.000	0.000	0.000
98	A	1079	LEU	0	0.032	0.023	23.467	0.674	0.674	0.000	0.000	0.000	0.000
99	A	1080	VAL	0	0.004	-0.006	25.281	-0.362	-0.362	0.000	0.000	0.000	0.000
100	A	1081	MET	0	0.025	0.008	25.172	0.438	0.438	0.000	0.000	0.000	0.000
101	A	1082	GLU	-1	-0.821	-0.910	29.943	-9.271	-9.271	0.000	0.000	0.000	0.000
102	A	1083	LYS	1	0.809	0.898	27.532	10.990	10.990	0.000	0.000	0.000	0.000
103	A	1084	HIS	0	-0.010	-0.008	31.117	0.296	0.296	0.000	0.000	0.000	0.000
104	A	1085	GLY	0	0.091	0.041	32.230	-0.184	-0.184	0.000	0.000	0.000	0.000
105	A	1086	SER	0	-0.024	-0.023	30.589	-0.176	-0.176	0.000	0.000	0.000	0.000
106	A	1087	GLY	0	-0.022	-0.024	27.543	-0.380	-0.380	0.000	0.000	0.000	0.000
107	A	1088	LEU	0	-0.047	0.004	27.103	-0.486	-0.486	0.000	0.000	0.000	0.000
108	A	1089	ASP	-1	-0.803	-0.909	25.545	-11.990	-11.990	0.000	0.000	0.000	0.000
109	A	1090	LEU	0	0.011	-0.011	28.601	0.220	0.220	0.000	0.000	0.000	0.000
110	A	1091	PHE	0	-0.010	0.015	25.108	0.186	0.186	0.000	0.000	0.000	0.000
111	A	1092	ALA	0	0.011	-0.008	26.540	0.191	0.191	0.000	0.000	0.000	0.000
112	A	1093	PHE	0	-0.066	-0.037	28.444	0.274	0.274	0.000	0.000	0.000	0.000
113	A	1094	ILE	0	0.026	0.008	31.669	0.279	0.279	0.000	0.000	0.000	0.000
114	A	1095	ASP	-1	-0.929	-0.958	27.909	-11.076	-11.076	0.000	0.000	0.000	0.000
115	A	1096	ARG	1	0.790	0.888	30.794	9.361	9.361	0.000	0.000	0.000	0.000
116	A	1097	HIS	0	-0.085	-0.031	32.682	0.468	0.468	0.000	0.000	0.000	0.000
117	A	1098	PRO	0	-0.007	0.024	35.297	0.228	0.228	0.000	0.000	0.000	0.000
118	A	1099	ARG	1	0.900	0.943	38.148	7.596	7.596	0.000	0.000	0.000	0.000
119	A	1100	LEU	0	0.006	0.005	38.466	0.152	0.152	0.000	0.000	0.000	0.000
120	A	1101	ASP	-1	-0.792	-0.874	42.553	-6.749	-6.749	0.000	0.000	0.000	0.000
121	A	1102	GLU	-1	-0.745	-0.841	44.687	-6.777	-6.777	0.000	0.000	0.000	0.000
122	A	1103	PRO	0	-0.010	-0.010	45.878	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	1104	LEU	0	0.016	0.024	42.618	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	1105	ALA	0	0.033	0.022	41.338	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	1106	SER	0	0.027	0.001	41.743	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	1107	TYR	0	-0.049	-0.022	42.728	0.058	0.058	0.000	0.000	0.000	0.000
127	A	1108	ILE	0	0.028	0.025	37.484	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	1109	PHE	0	0.033	0.009	38.195	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	1110	ARG	1	0.821	0.887	40.276	6.780	6.780	0.000	0.000	0.000	0.000
130	A	1111	GLN	0	-0.013	0.010	39.509	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	1112	LEU	0	0.035	0.032	34.502	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	1113	VAL	0	-0.004	-0.005	38.005	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	1114	SER	0	-0.040	-0.034	40.803	0.136	0.136	0.000	0.000	0.000	0.000
134	A	1115	ALA	0	-0.018	-0.005	36.623	0.066	0.066	0.000	0.000	0.000	0.000
135	A	1116	VAL	0	0.034	0.014	36.089	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	1117	GLY	0	0.003	0.002	38.475	0.063	0.063	0.000	0.000	0.000	0.000
137	A	1118	TYR	0	-0.033	-0.016	38.229	0.075	0.075	0.000	0.000	0.000	0.000
138	A	1119	LEU	0	0.014	0.003	34.212	0.026	0.026	0.000	0.000	0.000	0.000
139	A	1120	ARG	1	0.876	0.927	38.198	8.102	8.102	0.000	0.000	0.000	0.000
140	A	1121	LEU	0	-0.018	0.002	40.420	0.117	0.117	0.000	0.000	0.000	0.000
141	A	1122	LYS	1	0.813	0.893	38.872	7.867	7.867	0.000	0.000	0.000	0.000
142	A	1123	ASP	-1	-0.796	-0.854	39.160	-7.777	-7.777	0.000	0.000	0.000	0.000
143	A	1124	ILE	0	-0.039	-0.018	33.475	-0.194	-0.194	0.000	0.000	0.000	0.000
144	A	1125	ILE	0	-0.038	-0.006	32.931	0.194	0.194	0.000	0.000	0.000	0.000
145	A	1126	HIS	0	0.017	-0.009	28.108	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	1127	ARG	1	0.800	0.880	27.050	10.940	10.940	0.000	0.000	0.000	0.000
147	A	1128	ASP	-1	-0.758	-0.854	24.388	-13.005	-13.005	0.000	0.000	0.000	0.000
148	A	1129	ILE	0	-0.010	0.003	27.759	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	1130	LYS	1	0.865	0.935	22.414	13.728	13.728	0.000	0.000	0.000	0.000
150	A	1131	ASP	-1	-0.783	-0.903	28.043	-11.217	-11.217	0.000	0.000	0.000	0.000
151	A	1132	GLU	-1	-0.808	-0.899	22.296	-14.352	-14.352	0.000	0.000	0.000	0.000
152	A	1133	ASN	0	-0.101	-0.055	24.865	-0.494	-0.494	0.000	0.000	0.000	0.000
153	A	1134	ILE	0	-0.021	-0.015	27.480	0.390	0.390	0.000	0.000	0.000	0.000
154	A	1135	VAL	0	-0.012	-0.001	28.463	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	1136	ILE	0	-0.001	0.000	31.153	0.360	0.360	0.000	0.000	0.000	0.000
156	A	1137	ALA	0	-0.037	-0.018	33.761	-0.211	-0.211	0.000	0.000	0.000	0.000
157	A	1138	GLU	-1	-0.897	-0.961	36.428	-8.515	-8.515	0.000	0.000	0.000	0.000
158	A	1139	ASP	-1	-0.870	-0.918	38.911	-7.843	-7.843	0.000	0.000	0.000	0.000
159	A	1140	PHE	0	0.020	-0.003	39.370	0.152	0.152	0.000	0.000	0.000	0.000
160	A	1141	THR	0	-0.057	-0.030	38.885	0.053	0.053	0.000	0.000	0.000	0.000
161	A	1142	ILE	0	-0.015	-0.003	35.212	-0.263	-0.263	0.000	0.000	0.000	0.000
162	A	1143	LYS	1	0.781	0.885	33.330	9.115	9.115	0.000	0.000	0.000	0.000
163	A	1144	LEU	0	-0.009	0.014	30.898	-0.196	-0.196	0.000	0.000	0.000	0.000
164	A	1145	ILE	0	-0.020	-0.025	25.589	0.051	0.051	0.000	0.000	0.000	0.000
165	A	1146	ASP	-1	-0.864	-0.944	22.765	-13.979	-13.979	0.000	0.000	0.000	0.000
166	A	1147	PHE	0	0.044	0.006	25.856	0.391	0.391	0.000	0.000	0.000	0.000
167	A	1148	GLY	0	-0.033	-0.004	22.797	0.122	0.122	0.000	0.000	0.000	0.000
168	A	1149	SER	0	0.016	-0.001	23.731	-0.327	-0.327	0.000	0.000	0.000	0.000
169	A	1150	ALA	0	-0.022	0.019	25.507	0.416	0.416	0.000	0.000	0.000	0.000
170	A	1151	ALA	0	-0.014	-0.017	28.889	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	1152	TYR	0	0.031	0.024	31.286	0.149	0.149	0.000	0.000	0.000	0.000
172	A	1153	LEU	0	-0.026	-0.001	34.937	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	1154	GLU	-1	-0.848	-0.923	35.937	-8.816	-8.816	0.000	0.000	0.000	0.000
174	A	1155	ARG	1	0.744	0.824	39.790	7.503	7.503	0.000	0.000	0.000	0.000
175	A	1156	GLY	0	0.017	0.008	42.804	0.057	0.057	0.000	0.000	0.000	0.000
176	A	1157	LYS	1	0.807	0.916	33.157	9.431	9.431	0.000	0.000	0.000	0.000
177	A	1158	LEU	0	-0.010	-0.003	36.563	0.119	0.119	0.000	0.000	0.000	0.000
178	A	1159	PHE	0	-0.027	-0.014	30.918	-0.188	-0.188	0.000	0.000	0.000	0.000
179	A	1160	TYR	0	0.023	-0.006	31.257	0.131	0.131	0.000	0.000	0.000	0.000
180	A	1161	THR	0	0.021	0.016	25.733	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	1162	PHE	0	0.072	0.050	25.985	0.347	0.347	0.000	0.000	0.000	0.000
182	A	1163	CYS	0	-0.062	-0.038	23.906	-0.317	-0.317	0.000	0.000	0.000	0.000
183	A	1164	GLY	0	0.082	0.064	24.205	-0.244	-0.244	0.000	0.000	0.000	0.000
184	A	1165	THR	0	-0.026	-0.030	23.871	-0.550	-0.550	0.000	0.000	0.000	0.000
185	A	1166	ILE	0	-0.030	-0.024	24.342	0.512	0.512	0.000	0.000	0.000	0.000
186	A	1167	GLU	-1	-0.869	-0.941	24.805	-12.337	-12.337	0.000	0.000	0.000	0.000
187	A	1168	TYR	0	0.010	0.006	27.892	0.546	0.546	0.000	0.000	0.000	0.000
188	A	1169	CYS	0	-0.107	-0.040	28.702	0.328	0.328	0.000	0.000	0.000	0.000
189	A	1170	ALA	0	0.037	0.022	30.721	0.181	0.181	0.000	0.000	0.000	0.000
190	A	1171	PRO	0	0.035	0.021	33.874	-0.180	-0.180	0.000	0.000	0.000	0.000
191	A	1172	GLU	-1	-0.768	-0.864	35.534	-8.668	-8.668	0.000	0.000	0.000	0.000
192	A	1173	VAL	0	-0.028	-0.016	30.575	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	1174	LEU	0	0.007	0.010	29.311	-0.289	-0.289	0.000	0.000	0.000	0.000
194	A	1175	MET	0	-0.069	-0.028	31.820	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	1176	GLY	0	-0.019	-0.002	31.760	0.149	0.149	0.000	0.000	0.000	0.000
196	A	1177	ASN	0	-0.098	-0.057	32.797	0.186	0.186	0.000	0.000	0.000	0.000
197	A	1178	PRO	0	-0.031	-0.019	33.833	-0.146	-0.146	0.000	0.000	0.000	0.000
198	A	1179	TYR	0	0.013	-0.006	29.549	0.355	0.355	0.000	0.000	0.000	0.000
199	A	1180	ARG	1	0.914	0.938	35.711	7.543	7.543	0.000	0.000	0.000	0.000
200	A	1181	GLY	0	0.026	0.011	35.127	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	1182	PRO	0	-0.022	-0.022	36.175	-0.082	-0.082	0.000	0.000	0.000	0.000
202	A	1183	GLU	-1	-0.791	-0.894	38.694	-7.990	-7.990	0.000	0.000	0.000	0.000
203	A	1184	LEU	0	0.044	0.041	31.245	0.033	0.033	0.000	0.000	0.000	0.000
204	A	1185	GLU	-1	-0.773	-0.881	34.656	-9.046	-9.046	0.000	0.000	0.000	0.000
205	A	1186	MET	0	-0.042	0.003	35.672	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	1187	TRP	0	0.046	0.032	33.696	0.235	0.235	0.000	0.000	0.000	0.000
207	A	1188	SER	0	-0.023	-0.012	32.123	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	1189	LEU	0	0.003	-0.007	34.018	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	1190	GLY	0	0.034	0.009	36.664	0.100	0.100	0.000	0.000	0.000	0.000
210	A	1191	VAL	0	0.007	0.009	31.906	0.110	0.110	0.000	0.000	0.000	0.000
211	A	1192	THR	0	-0.008	-0.005	33.314	-0.136	-0.136	0.000	0.000	0.000	0.000
212	A	1193	LEU	0	-0.051	-0.020	34.557	0.038	0.038	0.000	0.000	0.000	0.000
213	A	1194	TYR	0	-0.032	-0.030	36.568	0.257	0.257	0.000	0.000	0.000	0.000
214	A	1195	THR	0	0.027	-0.004	31.721	0.080	0.080	0.000	0.000	0.000	0.000
215	A	1196	LEU	0	-0.081	-0.032	35.202	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	1197	VAL	0	-0.047	-0.031	36.859	0.115	0.115	0.000	0.000	0.000	0.000
217	A	1198	PHE	0	-0.054	-0.039	38.647	0.238	0.238	0.000	0.000	0.000	0.000
218	A	1199	GLU	-1	-0.836	-0.892	35.368	-8.416	-8.416	0.000	0.000	0.000	0.000
219	A	1200	GLU	-1	-0.867	-0.922	33.322	-8.774	-8.774	0.000	0.000	0.000	0.000
220	A	1201	ASN	0	0.007	-0.012	28.825	0.182	0.182	0.000	0.000	0.000	0.000
221	A	1202	PRO	0	-0.028	-0.020	33.156	0.122	0.122	0.000	0.000	0.000	0.000
222	A	1203	PHE	0	-0.030	-0.020	33.848	0.277	0.277	0.000	0.000	0.000	0.000
223	A	1204	CYS	0	-0.056	-0.015	32.520	-0.271	-0.271	0.000	0.000	0.000	0.000
224	A	1205	GLU	-1	-0.928	-0.967	30.537	-10.760	-10.760	0.000	0.000	0.000	0.000
225	A	1206	LEU	0	-0.017	-0.025	26.940	0.132	0.132	0.000	0.000	0.000	0.000
226	A	1207	GLU	-1	-0.954	-0.979	31.348	-9.208	-9.208	0.000	0.000	0.000	0.000
227	A	1208	GLU	-1	-0.842	-0.918	34.565	-8.639	-8.639	0.000	0.000	0.000	0.000
228	A	1209	THR	0	0.034	0.013	34.189	0.329	0.329	0.000	0.000	0.000	0.000
229	A	1210	VAL	0	-0.055	-0.040	36.625	0.161	0.161	0.000	0.000	0.000	0.000
230	A	1211	GLU	-1	-0.991	-0.983	39.270	-6.969	-6.969	0.000	0.000	0.000	0.000
231	A	1212	ALA	0	-0.040	-0.022	39.642	0.165	0.165	0.000	0.000	0.000	0.000
232	A	1213	ALA	0	-0.044	-0.019	40.645	0.111	0.111	0.000	0.000	0.000	0.000
233	A	1214	ILE	0	0.018	0.019	39.512	-0.114	-0.114	0.000	0.000	0.000	0.000
234	A	1215	HIS	0	-0.059	-0.040	41.361	0.344	0.344	0.000	0.000	0.000	0.000
235	A	1216	PRO	0	-0.005	0.003	41.981	-0.079	-0.079	0.000	0.000	0.000	0.000
236	A	1217	PRO	0	0.005	0.030	39.661	0.234	0.234	0.000	0.000	0.000	0.000
237	A	1218	TYR	0	-0.097	-0.067	39.818	0.258	0.258	0.000	0.000	0.000	0.000
238	A	1219	LEU	0	-0.059	-0.032	45.116	0.056	0.056	0.000	0.000	0.000	0.000
239	A	1220	VAL	0	0.029	0.015	45.272	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	1221	SER	0	-0.073	-0.071	48.687	0.157	0.157	0.000	0.000	0.000	0.000
241	A	1222	LYS	1	0.859	0.897	49.817	5.690	5.690	0.000	0.000	0.000	0.000
242	A	1223	GLU	-1	-0.845	-0.904	50.966	-6.008	-6.008	0.000	0.000	0.000	0.000
243	A	1224	LEU	0	0.093	0.058	43.589	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	1225	MET	0	0.018	0.014	44.842	-0.095	-0.095	0.000	0.000	0.000	0.000
245	A	1226	SER	0	-0.112	-0.053	46.986	-0.045	-0.045	0.000	0.000	0.000	0.000
246	A	1227	LEU	0	-0.012	0.005	44.190	-0.082	-0.082	0.000	0.000	0.000	0.000
247	A	1228	VAL	0	0.045	0.007	41.714	-0.117	-0.117	0.000	0.000	0.000	0.000
248	A	1229	SER	0	-0.019	-0.019	42.632	-0.136	-0.136	0.000	0.000	0.000	0.000
249	A	1230	GLY	0	-0.050	-0.017	44.956	0.008	0.008	0.000	0.000	0.000	0.000
250	A	1231	LEU	0	-0.029	-0.015	40.321	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	1232	LEU	0	0.010	0.011	37.328	-0.164	-0.164	0.000	0.000	0.000	0.000
252	A	1233	GLN	0	0.012	0.014	40.660	0.125	0.125	0.000	0.000	0.000	0.000
253	A	1234	PRO	0	0.051	0.022	40.588	-0.114	-0.114	0.000	0.000	0.000	0.000
254	A	1235	VAL	0	-0.035	-0.012	41.118	-0.102	-0.102	0.000	0.000	0.000	0.000
255	A	1236	PRO	0	0.056	0.037	40.296	0.088	0.088	0.000	0.000	0.000	0.000
256	A	1237	GLU	-1	-0.936	-0.982	42.336	-7.167	-7.167	0.000	0.000	0.000	0.000
257	A	1238	ARG	1	0.816	0.900	45.578	6.758	6.758	0.000	0.000	0.000	0.000
258	A	1239	ARG	1	0.713	0.839	38.171	8.247	8.247	0.000	0.000	0.000	0.000
259	A	1240	THR	0	-0.011	-0.010	44.143	0.130	0.130	0.000	0.000	0.000	0.000
260	A	1241	THR	0	-0.016	-0.029	43.415	-0.241	-0.241	0.000	0.000	0.000	0.000
261	A	1242	LEU	0	0.021	-0.006	40.973	0.049	0.049	0.000	0.000	0.000	0.000
262	A	1243	GLU	-1	-0.874	-0.938	43.979	-7.068	-7.068	0.000	0.000	0.000	0.000
263	A	1244	LYS	0	-0.040	-0.010	47.378	0.104	0.104	0.000	0.000	0.000	0.000
264	A	1245	LEU	0	0.024	0.011	41.482	0.081	0.081	0.000	0.000	0.000	0.000
265	A	1246	VAL	0	-0.010	-0.012	44.925	0.017	0.017	0.000	0.000	0.000	0.000
266	A	1247	THR	0	-0.066	-0.032	47.024	0.110	0.110	0.000	0.000	0.000	0.000
267	A	1248	ASP	-1	-0.777	-0.877	47.670	-6.552	-6.552	0.000	0.000	0.000	0.000
268	A	1249	PRO	0	-0.025	-0.016	49.776	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	1250	TRP	0	0.008	0.005	43.074	0.026	0.026	0.000	0.000	0.000	0.000
270	A	1251	VAL	0	-0.002	0.007	44.651	-0.070	-0.070	0.000	0.000	0.000	0.000
271	A	1252	THR	0	-0.059	-0.053	46.907	0.008	0.008	0.000	0.000	0.000	0.000
272	A	1253	GLN	0	-0.047	0.003	48.981	0.041	0.041	0.000	0.000	0.000	0.000
273	A	1254	PRO	0	-0.036	-0.031	50.835	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	1255	VAL	0	0.051	0.025	47.503	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	1256	ASN	0	-0.095	-0.053	50.912	0.020	0.020	0.000	0.000	0.000	0.000
276	A	1257	LEU	0	0.053	0.012	45.774	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	1258	ALA	0	-0.064	-0.025	48.702	-0.070	-0.070	0.000	0.000	0.000	0.000
278	A	1259	ASP	-1	-0.900	-0.931	51.028	-6.022	-6.022	0.000	0.000	0.000	0.000
279	A	1260	TYR	0	-0.076	-0.064	45.566	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1261	THR	0	0.001	0.007	44.656	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	1262	TRP	0	0.007	0.009	35.222	-0.051	-0.051	0.000	0.000	0.000	0.000
282	A	1263	GLU	-1	-0.878	-0.957	40.543	-7.561	-7.561	0.000	0.000	0.000	0.000
283	A	1264	GLU	-1	-1.016	-1.000	41.613	-6.693	-6.693	0.000	0.000	0.000	0.000
284	A	1265	VAL	0	-0.071	-0.041	39.962	0.040	0.040	0.000	0.000	0.000	0.000
285	A	1266	PHE	-1	-0.868	-0.914	32.094	-8.837	-8.837	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:982:ALA)