FMO DATABASE

FMODB ID: 5R45Z

Calculation Name: 1O6Y-A-Xray547

Preferred Name: Serine/threonine-protein kinase pknB

Target Type: SINGLE PROTEIN

Ligand Name: phosphomethylphosphonic acid adenylate ester | magnesium ion

Ligand 3-letter code: ACP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1O6Y

Chain ID: A

ChEMBL ID: CHEMBL1908385

UniProt ID: P9WI81

Base Structure: X-ray

Registration Date: 2025-10-03

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3309285.235246
FMO2-HF: Nuclear repulsion	3209151.339393
FMO2-HF: Total energy	-100133.895853
FMO2-MP2: Total energy	-100426.203637

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:THR)

Summations of interaction energy for fragment #1(A:3: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.
-157.163	-146.891	2.723	-5.887	-7.109	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.900

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	SER	0	0.031	0.025	3.514	-0.848	0.896	0.001	-0.911	-0.835	-0.002
5	A	7	LEU	0	-0.032	-0.012	4.691	-2.705	-2.642	-0.001	-0.005	-0.056	0.000
11	A	13	LEU	0	-0.047	-0.031	3.714	1.009	1.422	0.012	-0.108	-0.317	0.000
14	A	16	ILE	0	-0.064	-0.038	3.784	-1.766	-1.621	0.001	-0.030	-0.116	0.000
22	A	24	GLU	-1	-0.864	-0.929	2.216	-80.013	-74.734	1.820	-3.651	-3.448	-0.048
24	A	26	HIS	1	0.817	0.904	2.565	46.630	47.816	0.774	-0.614	-1.346	0.003
39	A	41	VAL	0	0.008	-0.010	2.831	0.052	0.677	0.078	-0.240	-0.464	0.001
80	A	82	THR	0	-0.067	-0.062	4.758	-4.940	-4.899	-0.001	-0.003	-0.037	0.000
85	A	87	LEU	0	-0.020	-0.011	3.453	-2.590	-1.814	0.039	-0.325	-0.490	0.000
4	A	6	HIS	0	0.062	0.041	6.079	0.408	0.408	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.012	-0.008	8.665	1.713	1.713	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.916	-0.943	12.030	-19.802	-19.802	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.730	0.858	12.569	18.651	18.651	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.065	-0.072	9.881	1.259	1.259	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.889	-0.948	9.335	-24.130	-24.130	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.044	0.026	6.700	-0.584	-0.584	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.935	-0.967	6.336	-25.004	-25.004	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.034	0.019	7.630	1.878	1.878	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.040	0.022	9.551	1.906	1.906	0.000	0.000	0.000	0.000
17	A	19	PHE	0	-0.053	-0.030	8.199	-3.070	-3.070	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.059	0.035	10.134	2.503	2.503	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.021	-0.013	10.858	-1.855	-1.855	0.000	0.000	0.000	0.000
20	A	22	MET	0	-0.006	-0.011	11.014	-0.091	-0.091	0.000	0.000	0.000	0.000
21	A	23	SER	0	0.015	0.005	7.304	-0.287	-0.287	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.013	-0.003	6.450	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.079	0.060	7.520	1.732	1.732	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.026	-0.015	8.937	-2.374	-2.374	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.878	0.933	10.568	17.602	17.602	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.754	-0.849	13.028	-17.186	-17.186	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.030	-0.006	13.709	1.137	1.137	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.880	0.936	16.896	16.151	16.151	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.043	-0.025	19.081	0.647	0.647	0.000	0.000	0.000	0.000
32	A	34	HIS	0	-0.068	-0.012	19.158	0.772	0.772	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.959	0.993	18.042	14.903	14.903	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.795	-0.886	15.387	-17.056	-17.056	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.064	-0.043	12.494	0.902	0.902	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.044	0.033	11.785	-1.185	-1.185	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.012	-0.018	7.049	0.518	0.518	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.827	0.923	7.454	17.659	17.659	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.010	0.011	5.734	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.836	0.865	5.979	24.988	24.988	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.011	0.011	4.920	-2.661	-2.661	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.861	-0.899	7.086	-26.823	-26.823	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.014	-0.013	9.559	2.497	2.497	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.007	0.003	9.239	1.757	1.757	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.906	0.960	9.872	27.986	27.986	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.848	-0.913	14.086	-15.569	-15.569	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.018	-0.011	16.135	-0.490	-0.490	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.026	-0.004	18.420	0.507	0.507	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.038	-0.026	13.559	0.117	0.117	0.000	0.000	0.000	0.000
51	A	53	TYR	-1	-0.801	-0.875	13.507	-19.018	-19.018	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.018	0.006	14.708	0.264	0.264	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.879	0.922	16.712	16.840	16.840	0.000	0.000	0.000	0.000
54	A	56	PHE	0	-0.002	0.013	8.881	0.414	0.414	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.924	0.953	14.249	15.919	15.919	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.924	0.973	16.516	13.052	13.052	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.825	-0.893	14.266	-18.554	-18.554	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.032	0.011	14.913	0.541	0.541	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.026	-0.023	16.730	0.242	0.242	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.030	-0.012	20.392	0.885	0.885	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.023	0.008	18.221	0.456	0.456	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.021	-0.015	19.551	0.323	0.323	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.037	-0.003	21.173	0.414	0.414	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.045	-0.013	23.555	0.577	0.577	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.022	-0.013	23.975	-0.470	-0.470	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.064	0.021	25.829	0.216	0.216	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.003	0.006	25.882	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.035	0.020	26.078	-0.249	-0.249	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.045	-0.014	22.223	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.021	-0.006	16.779	0.032	0.032	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.003	0.007	19.765	-0.169	-0.169	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.002	-0.009	16.015	-0.781	-0.781	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.081	-0.052	16.655	0.717	0.717	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.812	-0.882	14.719	-16.885	-16.885	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.087	-0.052	12.913	-0.599	-0.599	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.047	0.030	12.304	1.208	1.208	0.000	0.000	0.000	0.000
77	A	79	GLU	0	-0.098	-0.072	10.364	-1.346	-1.346	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.016	0.009	7.000	1.443	1.443	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.833	-0.923	8.517	-26.126	-26.126	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.002	-0.013	6.181	2.317	2.317	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.039	-0.008	7.010	2.317	2.317	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.007	0.013	8.692	2.335	2.335	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.024	0.023	8.446	-3.590	-3.590	0.000	0.000	0.000	0.000
86	A	88	PRO	0	-0.007	-0.014	7.350	0.650	0.650	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.004	-0.015	7.164	-2.545	-2.545	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.006	0.013	8.800	2.265	2.265	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.015	-0.002	10.716	-1.251	-1.251	0.000	0.000	0.000	0.000
90	A	92	MET	0	0.015	0.000	11.948	1.393	1.393	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.795	-0.887	15.241	-13.441	-13.441	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.027	-0.034	14.857	-0.961	-0.961	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.029	-0.015	16.666	0.868	0.868	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.861	-0.913	18.030	-14.410	-14.410	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.020	0.000	19.047	0.893	0.893	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.004	0.012	19.086	-0.700	-0.700	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.027	-0.033	18.415	0.576	0.576	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.018	0.005	21.225	0.368	0.368	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.928	0.967	19.338	14.556	14.556	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.850	-0.916	19.183	-14.534	-14.534	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.005	0.025	22.547	0.294	0.294	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.001	0.009	25.787	0.298	0.298	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.066	-0.031	23.874	0.314	0.314	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.109	-0.072	24.102	0.036	0.036	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.935	-0.975	27.104	-9.913	-9.913	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.010	0.021	29.604	0.375	0.375	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.033	-0.022	31.096	-0.210	-0.210	0.000	0.000	0.000	0.000
108	A	110	MET	0	-0.033	-0.012	28.932	0.109	0.109	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.017	0.003	33.931	0.178	0.178	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.062	0.016	36.834	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.845	0.928	38.407	6.954	6.954	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.895	0.953	30.231	9.265	9.265	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.054	0.021	33.611	-0.231	-0.231	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.002	-0.001	34.305	-0.150	-0.150	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.840	-0.907	34.471	-8.362	-8.362	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.012	0.004	28.944	-0.156	-0.156	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.028	0.006	30.289	-0.270	-0.270	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.022	0.023	32.489	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.891	-0.956	30.685	-9.014	-9.014	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.004	-0.001	28.398	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	123	CYS	0	-0.078	-0.041	29.471	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.041	-0.022	32.186	0.019	0.019	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.008	0.004	26.865	0.043	0.043	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.024	0.004	26.233	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	127	ASN	0	0.010	0.004	29.369	0.169	0.169	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.017	0.016	27.857	0.171	0.171	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.011	-0.023	26.873	-0.161	-0.161	0.000	0.000	0.000	0.000
128	A	130	HIS	0	-0.090	-0.068	28.759	0.283	0.283	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.035	-0.022	31.803	0.025	0.025	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.078	-0.035	29.418	0.210	0.210	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.025	0.022	30.037	-0.206	-0.206	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.008	-0.001	24.650	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.011	0.010	28.092	0.080	0.080	0.000	0.000	0.000	0.000
134	A	136	HIS	0	-0.026	-0.015	21.233	0.118	0.118	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.834	0.889	24.040	10.964	10.964	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.824	-0.886	20.310	-13.896	-13.896	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.046	0.024	22.866	-0.444	-0.444	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.865	0.909	19.358	14.702	14.702	0.000	0.000	0.000	0.000
139	A	141	PRO	0	0.027	0.014	23.575	-0.361	-0.361	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.010	-0.003	18.938	-0.165	-0.165	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.058	-0.017	18.830	-1.103	-1.103	0.000	0.000	0.000	0.000
142	A	144	ILE	0	0.002	-0.008	20.361	0.276	0.276	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.013	0.005	17.581	-0.363	-0.363	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.018	0.003	22.185	0.517	0.517	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.003	-0.003	22.834	-0.373	-0.373	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.050	0.019	23.421	0.478	0.478	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.058	-0.040	25.202	0.338	0.338	0.000	0.000	0.000	0.000
148	A	150	ASN	0	-0.005	-0.012	27.530	0.341	0.341	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.009	0.022	26.650	0.201	0.201	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.035	0.023	26.245	-0.371	-0.371	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.792	0.888	21.427	12.256	12.256	0.000	0.000	0.000	0.000
152	A	154	VAL	0	0.014	0.010	22.286	-0.335	-0.335	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.013	-0.022	17.493	-0.543	-0.543	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.860	-0.926	16.327	-16.916	-16.916	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.072	0.030	17.493	0.619	0.619	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.052	0.036	17.064	0.277	0.277	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.069	-0.034	17.719	-0.163	-0.163	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.009	0.027	21.261	0.643	0.643	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.820	0.893	23.408	9.555	9.555	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.029	0.025	26.559	0.167	0.167	0.000	0.000	0.000	0.000
161	A	163	ILE	-1	-0.989	-0.983	28.197	-9.194	-9.194	0.000	0.000	0.000	0.000
162	A	180	ALA	0	0.009	-0.009	26.249	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	181	GLN	0	0.043	0.009	27.972	0.469	0.469	0.000	0.000	0.000	0.000
164	A	182	TYR	0	-0.029	-0.057	25.608	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.049	0.001	26.126	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	184	SER	0	0.052	0.028	29.699	0.314	0.314	0.000	0.000	0.000	0.000
167	A	185	PRO	0	-0.002	-0.010	32.947	-0.114	-0.114	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.712	-0.814	34.409	-8.553	-8.553	0.000	0.000	0.000	0.000
169	A	187	GLN	0	-0.020	-0.020	27.193	0.178	0.178	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.021	0.000	31.115	-0.257	-0.257	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.795	0.894	32.508	8.152	8.152	0.000	0.000	0.000	0.000
172	A	190	GLY	0	-0.026	-0.004	31.348	0.026	0.026	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.854	-0.911	32.314	-8.217	-8.217	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.050	-0.035	33.221	-0.222	-0.222	0.000	0.000	0.000	0.000
175	A	193	VAL	0	0.006	0.017	29.476	0.108	0.108	0.000	0.000	0.000	0.000
176	A	194	ASP	-1	-0.781	-0.894	32.567	-8.418	-8.418	0.000	0.000	0.000	0.000
177	A	195	ALA	0	0.045	0.013	32.738	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	196	ARG	1	0.792	0.852	33.837	7.505	7.505	0.000	0.000	0.000	0.000
179	A	197	SER	0	-0.026	-0.026	31.910	0.045	0.045	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.735	-0.847	28.419	-10.634	-10.634	0.000	0.000	0.000	0.000
181	A	199	VAL	0	-0.042	-0.014	30.791	-0.110	-0.110	0.000	0.000	0.000	0.000
182	A	200	TYR	0	0.016	0.002	33.017	0.093	0.093	0.000	0.000	0.000	0.000
183	A	201	SER	0	-0.033	-0.025	28.449	0.053	0.053	0.000	0.000	0.000	0.000
184	A	202	LEU	0	-0.003	-0.013	29.219	-0.160	-0.160	0.000	0.000	0.000	0.000
185	A	203	GLY	0	0.021	0.007	31.027	0.063	0.063	0.000	0.000	0.000	0.000
186	A	204	CYS	0	-0.073	-0.024	30.697	0.122	0.122	0.000	0.000	0.000	0.000
187	A	205	VAL	0	-0.024	-0.013	27.311	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	206	LEU	0	-0.012	-0.002	30.171	0.026	0.026	0.000	0.000	0.000	0.000
189	A	207	TYR	0	0.028	-0.009	33.479	0.127	0.127	0.000	0.000	0.000	0.000
190	A	208	GLU	-1	-0.817	-0.869	28.019	-10.636	-10.636	0.000	0.000	0.000	0.000
191	A	209	VAL	0	-0.021	-0.025	29.489	0.031	0.031	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.018	-0.006	32.084	0.152	0.152	0.000	0.000	0.000	0.000
193	A	211	THR	0	-0.049	-0.042	35.005	0.192	0.192	0.000	0.000	0.000	0.000
194	A	212	GLY	0	0.016	0.017	32.225	0.106	0.106	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.885	-0.928	31.716	-9.211	-9.211	0.000	0.000	0.000	0.000
196	A	214	PRO	0	-0.017	0.000	30.208	0.154	0.154	0.000	0.000	0.000	0.000
197	A	215	PRO	0	-0.044	-0.020	32.539	0.190	0.190	0.000	0.000	0.000	0.000
198	A	216	PHE	0	-0.023	-0.019	34.297	0.205	0.205	0.000	0.000	0.000	0.000
199	A	217	THR	0	0.022	0.022	32.085	-0.271	-0.271	0.000	0.000	0.000	0.000
200	A	218	GLY	0	0.024	-0.002	32.898	0.294	0.294	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.843	-0.877	32.561	-9.105	-9.105	0.000	0.000	0.000	0.000
202	A	220	SER	0	-0.015	-0.035	31.421	-0.280	-0.280	0.000	0.000	0.000	0.000
203	A	221	PRO	0	0.014	-0.011	28.209	0.137	0.137	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.006	0.007	30.717	0.104	0.104	0.000	0.000	0.000	0.000
205	A	223	SER	0	-0.013	-0.006	34.133	0.243	0.243	0.000	0.000	0.000	0.000
206	A	224	VAL	0	0.027	0.021	31.106	0.163	0.163	0.000	0.000	0.000	0.000
207	A	225	ALA	0	-0.011	-0.008	32.623	0.129	0.129	0.000	0.000	0.000	0.000
208	A	226	TYR	0	-0.081	-0.054	34.341	0.185	0.185	0.000	0.000	0.000	0.000
209	A	227	GLN	0	-0.016	-0.023	36.630	0.273	0.273	0.000	0.000	0.000	0.000
210	A	228	HIS	0	0.058	0.045	31.472	0.436	0.436	0.000	0.000	0.000	0.000
211	A	229	VAL	0	-0.070	-0.034	36.835	0.193	0.193	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.818	0.912	39.268	7.481	7.481	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.814	-0.882	41.026	-6.989	-6.989	0.000	0.000	0.000	0.000
214	A	232	ASP	-1	-0.901	-0.942	41.199	-7.115	-7.115	0.000	0.000	0.000	0.000
215	A	233	PRO	0	-0.029	-0.018	39.417	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	234	ILE	0	0.015	0.015	41.228	0.186	0.186	0.000	0.000	0.000	0.000
217	A	235	PRO	0	0.006	0.007	41.641	-0.178	-0.178	0.000	0.000	0.000	0.000
218	A	236	PRO	0	0.032	0.015	39.476	0.013	0.013	0.000	0.000	0.000	0.000
219	A	237	SER	0	-0.012	-0.040	41.259	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	238	ALA	0	-0.063	-0.024	44.194	0.080	0.080	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.772	0.876	35.926	8.273	8.273	0.000	0.000	0.000	0.000
222	A	240	HIS	0	-0.038	-0.023	38.281	-0.205	-0.205	0.000	0.000	0.000	0.000
223	A	241	GLU	-1	-0.849	-0.915	41.190	-6.546	-6.546	0.000	0.000	0.000	0.000
224	A	242	GLY	0	-0.027	-0.017	42.284	-0.178	-0.178	0.000	0.000	0.000	0.000
225	A	243	LEU	0	-0.054	-0.024	39.759	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	244	SER	0	0.009	0.005	43.851	0.113	0.113	0.000	0.000	0.000	0.000
227	A	245	ALA	0	0.064	0.021	45.400	-0.102	-0.102	0.000	0.000	0.000	0.000
228	A	246	ASP	-1	-0.907	-0.949	46.490	-6.404	-6.404	0.000	0.000	0.000	0.000
229	A	247	LEU	0	-0.009	-0.012	39.821	-0.129	-0.129	0.000	0.000	0.000	0.000
230	A	248	ASP	-1	-0.789	-0.856	41.844	-7.118	-7.118	0.000	0.000	0.000	0.000
231	A	249	ALA	0	-0.004	-0.005	43.187	-0.088	-0.088	0.000	0.000	0.000	0.000
232	A	250	VAL	0	-0.010	-0.004	39.418	-0.074	-0.074	0.000	0.000	0.000	0.000
233	A	251	VAL	0	-0.001	-0.004	37.648	-0.171	-0.171	0.000	0.000	0.000	0.000
234	A	252	LEU	0	0.011	-0.010	39.305	-0.139	-0.139	0.000	0.000	0.000	0.000
235	A	253	LYS	1	0.877	0.968	41.947	6.982	6.982	0.000	0.000	0.000	0.000
236	A	254	ALA	0	-0.023	-0.023	36.403	-0.055	-0.055	0.000	0.000	0.000	0.000
237	A	255	LEU	0	-0.011	-0.019	35.104	-0.156	-0.156	0.000	0.000	0.000	0.000
238	A	256	ALA	0	0.021	0.030	38.468	0.077	0.077	0.000	0.000	0.000	0.000
239	A	257	LYS	1	0.852	0.917	39.344	7.659	7.659	0.000	0.000	0.000	0.000
240	A	258	ASN	0	0.010	0.008	40.395	-0.254	-0.254	0.000	0.000	0.000	0.000
241	A	259	PRO	0	0.068	0.025	38.503	0.061	0.061	0.000	0.000	0.000	0.000
242	A	260	GLU	-1	-0.844	-0.902	40.612	-7.048	-7.048	0.000	0.000	0.000	0.000
243	A	261	ASN	0	-0.095	-0.048	43.688	0.107	0.107	0.000	0.000	0.000	0.000
244	A	262	ARG	1	0.744	0.841	36.181	8.192	8.192	0.000	0.000	0.000	0.000
245	A	263	TYR	0	-0.089	-0.077	38.645	0.129	0.129	0.000	0.000	0.000	0.000
246	A	264	GLN	0	-0.008	-0.013	39.014	-0.213	-0.213	0.000	0.000	0.000	0.000
247	A	265	THR	0	0.004	0.001	37.233	-0.159	-0.159	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.086	0.031	33.674	0.088	0.088	0.000	0.000	0.000	0.000
249	A	267	ALA	0	-0.003	-0.002	35.632	0.018	0.018	0.000	0.000	0.000	0.000
250	A	268	GLU	-1	-0.897	-0.944	38.044	-7.033	-7.033	0.000	0.000	0.000	0.000
251	A	269	MET	0	0.017	0.019	34.810	0.086	0.086	0.000	0.000	0.000	0.000
252	A	270	ARG	1	0.927	0.972	35.419	8.244	8.244	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.032	-0.016	38.164	0.102	0.102	0.000	0.000	0.000	0.000
254	A	272	ASP	-1	-0.766	-0.845	41.818	-6.702	-6.702	0.000	0.000	0.000	0.000
255	A	273	LEU	0	-0.010	-0.001	36.166	0.082	0.082	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.025	-0.027	39.540	0.043	0.043	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.835	0.902	41.878	6.814	6.814	0.000	0.000	0.000	0.000
258	A	276	VAL	0	0.010	0.015	42.691	0.114	0.114	0.000	0.000	0.000	0.000
259	A	277	HIS	0	-0.131	-0.069	39.194	0.176	0.176	0.000	0.000	0.000	0.000
260	A	278	ASN	-1	-0.937	-0.956	43.276	-6.360	-6.360	0.000	0.000	0.000	0.000

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