FMO DATABASE

FMODB ID: 3ZJRL

Calculation Name: 3KB8-B-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: 5GP | FRU | GLC | PO4 | GOL | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KB8

Chain ID: B

ChEMBL ID:

UniProt ID: B9ZW32

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2014071.558118
FMO2-HF: Nuclear repulsion	1939671.149071
FMO2-HF: Total energy	-74400.409047
FMO2-MP2: Total energy	-74617.745676

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:-8:GLU)

Summations of interaction energy for fragment #1(A:-8:GLU)

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.
-4.356	-2.798	-0.009	-0.709	-0.841	0.001

Interaction energy analysis for fragmet #1(A:-8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.111 / q_NPA : -0.060

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	LEU	0	-0.004	0.003	3.835	-7.452	-5.894	-0.009	-0.709	-0.841	0.001
4	A	-5	TYR	0	0.027	0.009	6.250	2.230	2.230	0.000	0.000	0.000	0.000
5	A	-4	PHE	0	-0.008	-0.007	9.185	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	-3	GLN	0	0.027	0.030	12.911	0.338	0.338	0.000	0.000	0.000	0.000
7	A	-2	SER	0	0.002	-0.009	16.014	0.341	0.341	0.000	0.000	0.000	0.000
8	A	-1	ASN	0	-0.014	-0.013	18.042	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	0	ALA	0	0.003	0.015	19.682	0.195	0.195	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.007	-0.011	21.296	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	2	MET	0	0.051	0.028	21.826	0.104	0.104	0.000	0.000	0.000	0.000
12	A	3	ASN	0	0.007	0.000	23.947	0.039	0.039	0.000	0.000	0.000	0.000
13	A	4	GLN	0	-0.009	-0.002	24.475	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	5	ASP	-1	-0.769	-0.859	21.463	-0.554	-0.554	0.000	0.000	0.000	0.000
15	A	6	ILE	0	-0.066	-0.024	24.622	0.107	0.107	0.000	0.000	0.000	0.000
16	A	7	GLU	-1	-0.910	-0.954	27.886	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	8	LYS	1	0.915	0.950	30.707	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	9	VAL	0	0.009	0.011	32.170	0.022	0.022	0.000	0.000	0.000	0.000
19	A	10	LEU	0	-0.096	-0.054	33.859	0.003	0.003	0.000	0.000	0.000	0.000
20	A	11	ILE	0	0.022	0.015	35.064	0.009	0.009	0.000	0.000	0.000	0.000
21	A	12	SER	0	0.018	-0.002	35.349	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	13	GLU	-1	-0.881	-0.950	35.143	-0.261	-0.261	0.000	0.000	0.000	0.000
23	A	14	GLU	-1	-0.971	-0.984	36.814	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	15	GLN	0	0.031	0.013	39.826	0.024	0.024	0.000	0.000	0.000	0.000
25	A	16	ILE	0	0.001	0.006	34.592	0.025	0.025	0.000	0.000	0.000	0.000
26	A	17	GLN	0	-0.045	-0.046	36.688	0.027	0.027	0.000	0.000	0.000	0.000
27	A	18	GLU	-1	-0.976	-0.970	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	19	LYS	1	0.897	0.943	41.775	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	20	VAL	0	-0.013	-0.009	38.420	0.021	0.021	0.000	0.000	0.000	0.000
30	A	21	LEU	0	-0.030	-0.016	41.790	0.007	0.007	0.000	0.000	0.000	0.000
31	A	22	GLU	-1	-0.858	-0.900	44.931	0.067	0.067	0.000	0.000	0.000	0.000
32	A	23	LEU	0	-0.005	-0.017	41.560	0.012	0.012	0.000	0.000	0.000	0.000
33	A	24	GLY	0	0.033	0.023	44.527	0.013	0.013	0.000	0.000	0.000	0.000
34	A	25	ALA	0	-0.002	-0.006	45.136	0.004	0.004	0.000	0.000	0.000	0.000
35	A	26	ILE	0	-0.030	-0.015	47.929	0.006	0.006	0.000	0.000	0.000	0.000
36	A	27	ILE	0	-0.007	-0.009	43.187	0.011	0.011	0.000	0.000	0.000	0.000
37	A	28	ALA	0	-0.001	-0.002	47.384	0.008	0.008	0.000	0.000	0.000	0.000
38	A	29	GLU	-1	-0.862	-0.918	49.384	0.065	0.065	0.000	0.000	0.000	0.000
39	A	30	ASP	-1	-0.848	-0.909	49.515	0.144	0.144	0.000	0.000	0.000	0.000
40	A	31	TYR	0	-0.059	-0.032	45.765	0.016	0.016	0.000	0.000	0.000	0.000
41	A	32	LYS	1	0.850	0.932	50.293	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	33	ASN	0	-0.078	-0.038	53.309	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	34	THR	0	-0.067	-0.056	49.115	0.008	0.008	0.000	0.000	0.000	0.000
44	A	35	VAL	0	0.044	0.040	46.182	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	36	PRO	0	-0.015	0.007	44.433	0.016	0.016	0.000	0.000	0.000	0.000
46	A	37	LEU	0	-0.021	-0.003	39.345	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	38	ALA	0	0.014	0.002	39.259	0.019	0.019	0.000	0.000	0.000	0.000
48	A	39	ILE	0	-0.012	-0.011	34.561	0.001	0.001	0.000	0.000	0.000	0.000
49	A	40	GLY	0	0.056	0.019	32.965	0.003	0.003	0.000	0.000	0.000	0.000
50	A	41	VAL	0	-0.026	-0.009	28.804	0.036	0.036	0.000	0.000	0.000	0.000
51	A	42	LEU	0	-0.031	-0.013	25.537	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	43	LYS	1	0.804	0.869	18.630	-0.916	-0.916	0.000	0.000	0.000	0.000
53	A	44	GLY	0	0.039	0.021	25.111	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	45	ALA	0	0.043	0.032	26.996	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	46	MET	0	-0.045	-0.007	27.792	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	47	PRO	0	-0.011	-0.007	28.803	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	48	PHE	0	0.063	0.030	31.586	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	49	MET	0	0.003	0.019	33.663	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	50	ALA	0	0.004	0.003	33.257	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	51	ASP	-1	-0.791	-0.856	35.286	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	52	LEU	0	0.030	0.009	37.585	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	53	LEU	0	-0.020	0.005	37.902	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	54	LYS	1	0.833	0.909	36.299	0.122	0.122	0.000	0.000	0.000	0.000
64	A	55	ARG	1	0.841	0.925	41.045	0.056	0.056	0.000	0.000	0.000	0.000
65	A	56	THR	0	-0.005	-0.011	43.046	0.011	0.011	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.966	-0.967	45.182	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	58	THR	0	-0.011	-0.017	47.285	0.002	0.002	0.000	0.000	0.000	0.000
68	A	59	TYR	0	-0.046	-0.013	47.001	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	60	LEU	0	0.027	0.000	41.770	0.017	0.017	0.000	0.000	0.000	0.000
70	A	61	GLU	-1	-0.850	-0.904	41.348	0.169	0.169	0.000	0.000	0.000	0.000
71	A	62	MET	0	-0.040	-0.022	36.555	0.006	0.006	0.000	0.000	0.000	0.000
72	A	63	ASP	-1	-0.759	-0.876	34.628	0.368	0.368	0.000	0.000	0.000	0.000
73	A	64	PHE	0	-0.006	-0.022	30.291	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	65	MET	0	0.002	0.023	30.623	0.017	0.017	0.000	0.000	0.000	0.000
75	A	66	ALA	0	0.006	0.010	25.024	0.010	0.010	0.000	0.000	0.000	0.000
76	A	67	VAL	0	0.025	0.012	26.025	0.011	0.011	0.000	0.000	0.000	0.000
77	A	68	SER	0	-0.014	-0.011	22.770	0.131	0.131	0.000	0.000	0.000	0.000
78	A	69	SER	0	0.040	0.017	23.544	-0.100	-0.100	0.000	0.000	0.000	0.000
79	A	70	TYR	0	0.037	0.010	24.217	0.134	0.134	0.000	0.000	0.000	0.000
80	A	71	GLY	0	-0.047	-0.013	25.249	0.053	0.053	0.000	0.000	0.000	0.000
81	A	72	HIS	0	-0.006	-0.012	25.805	-0.129	-0.129	0.000	0.000	0.000	0.000
82	A	73	SER	0	0.024	-0.024	29.443	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	74	THR	0	-0.001	-0.024	27.537	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	75	VAL	0	-0.028	-0.011	27.729	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	76	SER	0	-0.058	-0.029	30.590	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	77	THR	0	-0.007	-0.009	33.950	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	78	GLY	0	0.008	0.024	32.446	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	79	GLU	-1	-0.852	-0.890	32.165	0.949	0.949	0.000	0.000	0.000	0.000
89	A	80	VAL	0	-0.024	-0.002	28.116	0.087	0.087	0.000	0.000	0.000	0.000
90	A	81	LYS	1	0.944	0.996	23.359	-1.650	-1.650	0.000	0.000	0.000	0.000
91	A	82	ILE	0	0.018	-0.001	27.278	0.043	0.043	0.000	0.000	0.000	0.000
92	A	83	LEU	0	-0.096	-0.058	22.493	0.082	0.082	0.000	0.000	0.000	0.000
93	A	84	LYS	1	0.772	0.886	26.541	-0.462	-0.462	0.000	0.000	0.000	0.000
94	A	85	ASP	-1	-0.763	-0.854	28.905	0.566	0.566	0.000	0.000	0.000	0.000
95	A	86	LEU	0	-0.009	-0.009	32.597	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	87	ASP	-1	-0.892	-0.937	33.691	0.409	0.409	0.000	0.000	0.000	0.000
97	A	88	THR	0	-0.035	-0.016	36.460	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	89	SER	0	-0.038	-0.016	39.813	0.026	0.026	0.000	0.000	0.000	0.000
99	A	90	VAL	0	0.022	-0.007	40.201	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	91	GLU	-1	-0.941	-0.966	43.152	0.275	0.275	0.000	0.000	0.000	0.000
101	A	92	GLY	0	-0.027	-0.011	46.759	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	93	ARG	1	0.778	0.877	43.689	-0.232	-0.232	0.000	0.000	0.000	0.000
103	A	94	ASP	-1	-0.772	-0.828	46.563	0.215	0.215	0.000	0.000	0.000	0.000
104	A	95	ILE	0	0.000	-0.009	40.630	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	96	LEU	0	-0.001	0.006	40.993	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	97	ILE	0	-0.007	-0.005	35.841	0.004	0.004	0.000	0.000	0.000	0.000
107	A	98	VAL	0	-0.011	-0.006	35.243	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	99	GLU	-1	-0.830	-0.940	31.928	0.542	0.542	0.000	0.000	0.000	0.000
109	A	100	ASP	-1	-0.844	-0.933	28.689	0.435	0.435	0.000	0.000	0.000	0.000
110	A	101	ILE	0	-0.057	-0.044	30.242	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	102	ILE	0	-0.007	0.017	32.520	0.055	0.055	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.816	-0.911	31.711	0.563	0.563	0.000	0.000	0.000	0.000
113	A	104	SER	0	0.042	0.011	32.254	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	105	GLY	0	0.058	0.021	34.570	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	106	LEU	0	-0.012	-0.002	32.910	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	107	THR	0	0.028	-0.017	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	108	LEU	0	0.001	0.016	33.044	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	109	SER	0	0.006	0.007	35.260	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	110	TYR	0	0.023	0.011	33.026	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	111	LEU	0	-0.006	-0.009	32.118	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	112	VAL	0	0.015	0.007	36.580	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	113	ASP	-1	-0.798	-0.901	40.093	0.409	0.409	0.000	0.000	0.000	0.000
123	A	114	LEU	0	-0.028	-0.004	35.850	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	115	PHE	0	0.019	-0.011	35.949	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	116	LYS	1	0.884	0.942	41.316	-0.396	-0.396	0.000	0.000	0.000	0.000
126	A	117	TYR	0	-0.042	-0.011	41.632	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	118	ARG	1	0.754	0.840	36.251	-0.521	-0.521	0.000	0.000	0.000	0.000
128	A	119	LYS	1	0.945	0.964	43.496	-0.359	-0.359	0.000	0.000	0.000	0.000
129	A	120	ALA	0	0.049	0.039	43.930	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	121	LYS	1	0.783	0.896	46.014	-0.195	-0.195	0.000	0.000	0.000	0.000
131	A	122	SER	0	-0.068	-0.068	47.551	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	123	VAL	0	-0.010	-0.011	41.728	0.009	0.009	0.000	0.000	0.000	0.000
133	A	124	LYS	1	0.892	0.985	43.778	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	125	ILE	0	-0.028	-0.017	38.385	0.018	0.018	0.000	0.000	0.000	0.000
135	A	126	VAL	0	0.002	0.007	39.102	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	127	THR	0	-0.018	-0.021	36.181	0.021	0.021	0.000	0.000	0.000	0.000
137	A	128	LEU	0	0.016	0.027	33.713	-0.031	-0.031	0.000	0.000	0.000	0.000
138	A	129	LEU	0	-0.004	-0.010	32.733	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	130	ASP	-1	-0.796	-0.880	36.350	0.380	0.380	0.000	0.000	0.000	0.000
140	A	131	LYS	1	0.895	0.962	30.994	-0.530	-0.530	0.000	0.000	0.000	0.000
141	A	132	PRO	0	0.042	0.012	37.209	0.035	0.035	0.000	0.000	0.000	0.000
142	A	133	THR	0	-0.024	-0.023	38.502	0.017	0.017	0.000	0.000	0.000	0.000
143	A	134	GLY	0	0.006	0.008	35.638	0.017	0.017	0.000	0.000	0.000	0.000
144	A	135	ARG	1	0.698	0.844	36.044	-0.360	-0.360	0.000	0.000	0.000	0.000
145	A	136	LYS	1	0.864	0.917	34.929	-0.600	-0.600	0.000	0.000	0.000	0.000
146	A	137	VAL	0	0.013	0.018	37.952	0.013	0.013	0.000	0.000	0.000	0.000
147	A	138	ASP	-1	-0.913	-0.950	40.379	0.390	0.390	0.000	0.000	0.000	0.000
148	A	139	LEU	0	-0.030	-0.003	38.053	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	140	LYS	1	0.954	0.974	41.471	-0.237	-0.237	0.000	0.000	0.000	0.000
150	A	141	ALA	0	0.041	0.020	40.587	0.009	0.009	0.000	0.000	0.000	0.000
151	A	142	ASP	-1	-0.900	-0.950	42.652	0.249	0.249	0.000	0.000	0.000	0.000
152	A	143	TYR	0	-0.060	-0.076	42.885	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	144	VAL	0	0.006	-0.005	40.265	0.023	0.023	0.000	0.000	0.000	0.000
154	A	145	GLY	0	-0.004	0.007	40.047	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	146	PHE	0	-0.018	-0.024	38.679	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	147	THR	0	-0.019	-0.007	39.254	0.022	0.022	0.000	0.000	0.000	0.000
157	A	148	VAL	0	-0.021	-0.007	34.792	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	149	PRO	0	0.023	0.002	36.763	0.027	0.027	0.000	0.000	0.000	0.000
159	A	150	HIS	0	-0.071	-0.030	33.523	0.048	0.048	0.000	0.000	0.000	0.000
160	A	151	GLU	-1	-0.926	-0.967	32.517	0.221	0.221	0.000	0.000	0.000	0.000
161	A	152	PHE	0	-0.049	-0.029	23.837	0.029	0.029	0.000	0.000	0.000	0.000
162	A	153	VAL	0	-0.032	-0.013	28.901	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	154	VAL	0	-0.012	-0.010	23.878	0.060	0.060	0.000	0.000	0.000	0.000
164	A	155	GLY	0	0.013	0.005	26.354	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	156	TYR	0	-0.057	-0.063	27.808	0.085	0.085	0.000	0.000	0.000	0.000
166	A	157	GLY	0	0.035	0.024	26.973	0.033	0.033	0.000	0.000	0.000	0.000
167	A	158	LEU	0	-0.010	0.003	25.719	0.094	0.094	0.000	0.000	0.000	0.000
168	A	159	ASP	-1	-0.861	-0.931	20.422	0.774	0.774	0.000	0.000	0.000	0.000
169	A	160	TYR	0	0.011	-0.021	18.441	0.053	0.053	0.000	0.000	0.000	0.000
170	A	161	LYS	1	0.833	0.915	15.462	-2.029	-2.029	0.000	0.000	0.000	0.000
171	A	162	GLU	-1	-0.800	-0.895	16.003	1.043	1.043	0.000	0.000	0.000	0.000
172	A	163	GLN	0	-0.028	0.007	16.067	-0.456	-0.456	0.000	0.000	0.000	0.000
173	A	164	TYR	0	-0.028	-0.071	19.135	0.167	0.167	0.000	0.000	0.000	0.000
174	A	165	ARG	1	0.801	0.896	20.500	-0.660	-0.660	0.000	0.000	0.000	0.000
175	A	166	ASN	0	0.006	-0.002	22.344	0.075	0.075	0.000	0.000	0.000	0.000
176	A	167	LEU	0	-0.009	0.008	25.468	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	168	PRO	0	0.029	0.016	27.839	0.065	0.065	0.000	0.000	0.000	0.000
178	A	169	TYR	0	-0.006	-0.008	29.051	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	170	VAL	0	0.044	0.028	30.650	0.008	0.008	0.000	0.000	0.000	0.000
180	A	171	GLY	0	0.013	-0.010	30.167	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	172	VAL	0	0.019	0.027	29.428	0.050	0.050	0.000	0.000	0.000	0.000
182	A	173	LEU	0	0.022	0.008	22.722	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	174	LYS	1	0.866	0.925	25.699	0.398	0.398	0.000	0.000	0.000	0.000
184	A	175	PRO	0	0.016	-0.007	25.114	0.026	0.026	0.000	0.000	0.000	0.000
185	A	176	SER	0	-0.041	-0.017	23.741	0.068	0.068	0.000	0.000	0.000	0.000
186	A	177	VAL	0	-0.023	0.007	20.323	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	178	TYR	0	-0.026	-0.004	19.579	0.060	0.060	0.000	0.000	0.000	0.000
188	A	179	SER	0	-0.051	-0.019	16.776	0.115	0.115	0.000	0.000	0.000	0.000
189	A	180	ASN	-1	-0.820	-0.882	16.522	2.181	2.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLU)