FMO DATABASE

FMODB ID: 6Z71Z

Calculation Name: 5V8F-B-Other547

Preferred Name:

Target Type:

Ligand Name: phosphothiophosphoric acid-adenylate ester

Ligand 3-letter code: AGS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5V8F

Chain ID: B

ChEMBL ID:

UniProt ID: P09119

Base Structure: ElectronMicroscopy

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5252048.194271
FMO2-HF: Nuclear repulsion	5104714.878374
FMO2-HF: Total energy	-147333.315896
FMO2-MP2: Total energy	-147759.066666

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(B:258:LYS)

Summations of interaction energy for fragment #1(B:258:LYS)

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.
187.939	190.275	0.275	-0.746	-1.865	-0.002

Interaction energy analysis for fragmet #1(B:258:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.862 / q_NPA : 1.917

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	B	260	ARG	1	0.974	0.982	2.588	83.404	85.740	0.275	-0.746	-1.865	-0.002
4	B	261	HIS	0	0.108	0.058	5.480	0.629	0.629	0.000	0.000	0.000	0.000
5	B	262	THR	0	-0.031	-0.018	8.339	-2.826	-2.826	0.000	0.000	0.000	0.000
6	B	263	MET	0	0.092	0.046	10.453	1.881	1.881	0.000	0.000	0.000	0.000
7	B	264	SER	0	0.037	0.024	13.003	1.306	1.306	0.000	0.000	0.000	0.000
8	B	265	MET	0	-0.005	0.002	12.024	-0.724	-0.724	0.000	0.000	0.000	0.000
9	B	266	ALA	0	0.026	0.026	15.074	0.960	0.960	0.000	0.000	0.000	0.000
10	B	267	PRO	0	-0.005	-0.004	17.630	0.169	0.169	0.000	0.000	0.000	0.000
11	B	268	ASP	-1	-0.876	-0.935	21.433	-26.211	-26.211	0.000	0.000	0.000	0.000
12	B	269	VAL	0	-0.018	-0.006	22.929	0.380	0.380	0.000	0.000	0.000	0.000
13	B	270	THR	0	0.031	0.020	26.432	-0.297	-0.297	0.000	0.000	0.000	0.000
14	B	271	ARG	1	0.957	0.959	26.587	21.507	21.507	0.000	0.000	0.000	0.000
15	B	272	GLU	-1	-0.839	-0.898	30.570	-17.838	-17.838	0.000	0.000	0.000	0.000
16	B	273	GLU	-1	-0.889	-0.945	29.810	-20.675	-20.675	0.000	0.000	0.000	0.000
17	B	274	PHE	0	-0.039	-0.030	25.703	-0.184	-0.184	0.000	0.000	0.000	0.000
18	B	275	SER	0	-0.028	-0.019	29.684	0.181	0.181	0.000	0.000	0.000	0.000
19	B	276	LEU	0	0.092	0.051	32.636	0.112	0.112	0.000	0.000	0.000	0.000
20	B	277	VAL	0	-0.016	-0.008	29.680	0.300	0.300	0.000	0.000	0.000	0.000
21	B	278	SER	0	-0.070	-0.039	30.168	0.062	0.062	0.000	0.000	0.000	0.000
22	B	279	ASN	0	-0.049	-0.031	31.898	-0.041	-0.041	0.000	0.000	0.000	0.000
23	B	280	PHE	0	0.062	0.035	35.004	0.206	0.206	0.000	0.000	0.000	0.000
24	B	281	PHE	0	-0.028	-0.019	29.266	0.188	0.188	0.000	0.000	0.000	0.000
25	B	282	ASN	0	0.040	0.004	31.710	0.058	0.058	0.000	0.000	0.000	0.000
26	B	283	GLU	-1	-0.879	-0.920	35.073	-15.730	-15.730	0.000	0.000	0.000	0.000
27	B	284	ASN	0	-0.065	-0.056	37.808	0.340	0.340	0.000	0.000	0.000	0.000
28	B	285	PHE	0	-0.023	0.005	31.595	0.254	0.254	0.000	0.000	0.000	0.000
29	B	286	GLN	0	0.041	0.008	34.171	-0.080	-0.080	0.000	0.000	0.000	0.000
30	B	287	LYS	1	0.912	0.993	37.956	14.612	14.612	0.000	0.000	0.000	0.000
31	B	288	ARG	1	0.995	1.000	41.394	13.567	13.567	0.000	0.000	0.000	0.000
32	B	289	PRO	0	0.002	-0.015	38.745	0.293	0.293	0.000	0.000	0.000	0.000
33	B	290	ARG	1	0.942	0.962	37.505	16.603	16.603	0.000	0.000	0.000	0.000
34	B	291	GLN	0	0.060	0.019	41.156	0.142	0.142	0.000	0.000	0.000	0.000
35	B	292	LYS	1	0.891	0.955	44.255	13.404	13.404	0.000	0.000	0.000	0.000
36	B	293	LEU	0	-0.007	0.004	39.218	0.280	0.280	0.000	0.000	0.000	0.000
37	B	294	PHE	0	0.074	0.036	43.465	0.190	0.190	0.000	0.000	0.000	0.000
38	B	295	GLU	-1	-0.807	-0.897	45.124	-12.272	-12.272	0.000	0.000	0.000	0.000
39	B	296	ILE	0	-0.119	-0.055	45.371	0.368	0.368	0.000	0.000	0.000	0.000
40	B	297	GLN	0	0.071	0.016	41.540	0.181	0.181	0.000	0.000	0.000	0.000
41	B	298	LYS	1	0.886	0.953	46.449	12.639	12.639	0.000	0.000	0.000	0.000
42	B	299	LYS	1	0.851	0.917	49.315	12.428	12.428	0.000	0.000	0.000	0.000
43	B	300	MET	0	-0.030	-0.005	45.762	0.274	0.274	0.000	0.000	0.000	0.000
44	B	301	PHE	0	0.038	0.021	46.981	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	302	PRO	0	0.016	0.016	51.270	0.077	0.077	0.000	0.000	0.000	0.000
46	B	303	GLN	0	0.023	0.000	47.798	0.069	0.069	0.000	0.000	0.000	0.000
47	B	304	TYR	0	0.045	0.014	44.454	0.006	0.006	0.000	0.000	0.000	0.000
48	B	305	TRP	0	0.027	0.018	50.409	0.018	0.018	0.000	0.000	0.000	0.000
49	B	306	PHE	0	-0.003	0.014	53.920	0.114	0.114	0.000	0.000	0.000	0.000
50	B	307	GLU	-1	-0.807	-0.903	48.055	-12.765	-12.765	0.000	0.000	0.000	0.000
51	B	308	LEU	0	-0.019	-0.016	49.117	0.018	0.018	0.000	0.000	0.000	0.000
52	B	309	THR	0	-0.033	-0.006	52.606	0.174	0.174	0.000	0.000	0.000	0.000
53	B	310	GLN	0	-0.040	-0.020	54.030	0.225	0.225	0.000	0.000	0.000	0.000
54	B	311	GLY	0	0.017	0.011	52.709	-0.061	-0.061	0.000	0.000	0.000	0.000
55	B	312	PHE	0	-0.040	-0.008	48.440	-0.075	-0.075	0.000	0.000	0.000	0.000
56	B	313	SER	0	-0.009	-0.027	45.281	-0.193	-0.193	0.000	0.000	0.000	0.000
57	B	314	LEU	0	0.001	0.007	44.959	-0.239	-0.239	0.000	0.000	0.000	0.000
58	B	315	LEU	0	-0.033	-0.009	37.708	-0.227	-0.227	0.000	0.000	0.000	0.000
59	B	316	PHE	0	-0.004	-0.018	39.428	-0.052	-0.052	0.000	0.000	0.000	0.000
60	B	317	TYR	0	0.044	0.015	34.420	-0.442	-0.442	0.000	0.000	0.000	0.000
61	B	318	GLY	0	0.031	0.020	34.152	0.322	0.322	0.000	0.000	0.000	0.000
62	B	319	VAL	0	-0.010	-0.013	29.306	-0.256	-0.256	0.000	0.000	0.000	0.000
63	B	320	GLY	0	0.045	0.014	31.388	0.399	0.399	0.000	0.000	0.000	0.000
64	B	321	SER	0	-0.024	-0.011	32.829	0.364	0.364	0.000	0.000	0.000	0.000
65	B	322	LYS	1	0.873	0.926	33.763	17.952	17.952	0.000	0.000	0.000	0.000
66	B	323	ARG	1	0.818	0.899	37.200	15.484	15.484	0.000	0.000	0.000	0.000
67	B	324	ASN	0	-0.029	-0.017	38.725	0.260	0.260	0.000	0.000	0.000	0.000
68	B	325	PHE	0	0.063	0.015	40.780	0.341	0.341	0.000	0.000	0.000	0.000
69	B	326	LEU	0	-0.020	-0.012	40.352	0.331	0.331	0.000	0.000	0.000	0.000
70	B	327	GLU	-1	-0.838	-0.895	43.147	-13.932	-13.932	0.000	0.000	0.000	0.000
71	B	328	GLU	-1	-0.900	-0.943	45.177	-13.336	-13.336	0.000	0.000	0.000	0.000
72	B	329	PHE	0	-0.041	-0.032	45.985	0.323	0.323	0.000	0.000	0.000	0.000
73	B	330	ALA	0	0.005	-0.007	47.271	0.299	0.299	0.000	0.000	0.000	0.000
74	B	331	ILE	0	-0.026	-0.023	47.843	0.265	0.265	0.000	0.000	0.000	0.000
75	B	332	ASP	-1	-0.871	-0.937	49.975	-12.145	-12.145	0.000	0.000	0.000	0.000
76	B	333	TYR	0	-0.061	-0.037	51.445	0.322	0.322	0.000	0.000	0.000	0.000
77	B	334	LEU	0	-0.040	-0.022	50.059	0.221	0.221	0.000	0.000	0.000	0.000
78	B	335	SER	0	0.005	-0.011	53.034	0.297	0.297	0.000	0.000	0.000	0.000
79	B	336	PRO	0	0.065	0.038	54.773	0.189	0.189	0.000	0.000	0.000	0.000
80	B	337	LYS	1	0.912	0.977	56.492	10.855	10.855	0.000	0.000	0.000	0.000
81	B	338	ILE	0	-0.024	-0.015	55.155	0.179	0.179	0.000	0.000	0.000	0.000
82	B	339	ALA	0	0.009	0.031	58.098	0.134	0.134	0.000	0.000	0.000	0.000
83	B	340	TYR	-1	-0.825	-0.924	60.351	-9.913	-9.913	0.000	0.000	0.000	0.000
84	B	341	SER	0	-0.093	-0.066	60.390	0.127	0.127	0.000	0.000	0.000	0.000
85	B	342	GLN	0	-0.038	-0.015	59.084	0.065	0.065	0.000	0.000	0.000	0.000
86	B	343	LEU	0	-0.036	-0.024	63.547	0.167	0.167	0.000	0.000	0.000	0.000
87	B	344	ALA	0	-0.037	-0.012	66.004	0.148	0.148	0.000	0.000	0.000	0.000
88	B	345	TYR	0	-0.042	-0.014	67.406	0.139	0.139	0.000	0.000	0.000	0.000
89	B	346	GLU	-1	-0.879	-0.931	66.113	-9.624	-9.624	0.000	0.000	0.000	0.000
90	B	347	ASN	0	-0.070	-0.068	62.929	0.115	0.115	0.000	0.000	0.000	0.000
91	B	348	GLU	-1	-0.846	-0.908	61.557	-10.115	-10.115	0.000	0.000	0.000	0.000
92	B	349	LEU	0	-0.004	0.022	64.631	0.134	0.134	0.000	0.000	0.000	0.000
93	B	350	GLN	0	-0.045	-0.038	67.767	-0.176	-0.176	0.000	0.000	0.000	0.000
94	B	351	GLN	0	-0.001	-0.003	69.551	0.051	0.051	0.000	0.000	0.000	0.000
95	B	352	ASN	0	-0.007	-0.007	64.543	0.142	0.142	0.000	0.000	0.000	0.000
96	B	353	LYS	1	0.862	0.925	63.926	9.362	9.362	0.000	0.000	0.000	0.000
97	B	354	PRO	0	-0.062	-0.027	65.219	-0.065	-0.065	0.000	0.000	0.000	0.000
98	B	355	VAL	0	-0.035	-0.001	65.016	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	356	ASN	0	-0.034	-0.015	58.438	-0.075	-0.075	0.000	0.000	0.000	0.000
100	B	357	SER	0	0.096	0.048	57.832	0.126	0.126	0.000	0.000	0.000	0.000
101	B	358	ILE	0	-0.023	0.001	54.693	0.058	0.058	0.000	0.000	0.000	0.000
102	B	359	PRO	0	-0.023	0.002	53.939	-0.184	-0.184	0.000	0.000	0.000	0.000
103	B	360	CYS	0	0.019	0.012	49.021	-0.166	-0.166	0.000	0.000	0.000	0.000
104	B	361	LEU	0	0.012	0.007	47.455	-0.141	-0.141	0.000	0.000	0.000	0.000
105	B	362	ILE	0	0.032	0.006	44.350	-0.269	-0.269	0.000	0.000	0.000	0.000
106	B	363	LEU	0	0.013	0.003	41.475	-0.162	-0.162	0.000	0.000	0.000	0.000
107	B	364	ASN	0	0.010	0.010	39.367	-0.506	-0.506	0.000	0.000	0.000	0.000
108	B	365	GLY	0	0.056	0.029	37.260	-0.204	-0.204	0.000	0.000	0.000	0.000
109	B	366	TYR	0	0.028	-0.018	33.557	-0.456	-0.456	0.000	0.000	0.000	0.000
110	B	367	ASN	0	-0.010	0.003	33.502	-0.643	-0.643	0.000	0.000	0.000	0.000
111	B	368	PRO	0	-0.004	-0.023	32.164	0.289	0.289	0.000	0.000	0.000	0.000
112	B	369	SER	0	-0.009	0.003	34.836	0.117	0.117	0.000	0.000	0.000	0.000
113	B	370	CYS	0	-0.030	0.014	38.344	0.552	0.552	0.000	0.000	0.000	0.000
114	B	371	ASN	0	0.050	0.012	39.602	-0.332	-0.332	0.000	0.000	0.000	0.000
115	B	372	TYR	0	0.057	0.027	41.639	0.415	0.415	0.000	0.000	0.000	0.000
116	B	373	ARG	1	0.899	0.941	43.744	12.862	12.862	0.000	0.000	0.000	0.000
117	B	374	ASP	-1	-0.887	-0.924	45.700	-12.580	-12.580	0.000	0.000	0.000	0.000
118	B	375	VAL	0	0.101	0.052	44.160	0.188	0.188	0.000	0.000	0.000	0.000
119	B	376	PHE	0	-0.003	-0.013	47.181	0.190	0.190	0.000	0.000	0.000	0.000
120	B	377	LYS	1	0.812	0.885	48.786	12.761	12.761	0.000	0.000	0.000	0.000
121	B	378	GLU	-1	-0.892	-0.930	48.512	-12.612	-12.612	0.000	0.000	0.000	0.000
122	B	379	ILE	0	-0.016	-0.024	48.121	0.195	0.195	0.000	0.000	0.000	0.000
123	B	380	THR	0	-0.061	-0.040	52.357	0.112	0.112	0.000	0.000	0.000	0.000
124	B	381	ASP	-1	-0.926	-0.956	55.438	-10.704	-10.704	0.000	0.000	0.000	0.000
125	B	382	LEU	0	-0.061	-0.015	52.060	0.126	0.126	0.000	0.000	0.000	0.000
126	B	383	LEU	0	-0.066	-0.027	53.660	0.130	0.130	0.000	0.000	0.000	0.000
127	B	384	VAL	0	-0.011	-0.014	57.386	0.119	0.119	0.000	0.000	0.000	0.000
128	B	385	PRO	0	0.038	0.026	60.878	0.026	0.026	0.000	0.000	0.000	0.000
129	B	386	ALA	0	-0.030	-0.020	62.654	0.151	0.151	0.000	0.000	0.000	0.000
130	B	387	GLU	-1	-0.899	-0.939	64.730	-9.367	-9.367	0.000	0.000	0.000	0.000
131	B	388	LEU	0	0.025	0.026	64.276	-0.195	-0.195	0.000	0.000	0.000	0.000
132	B	389	THR	0	0.036	0.004	59.378	-0.014	-0.014	0.000	0.000	0.000	0.000
133	B	390	ARG	1	1.012	1.020	59.787	9.937	9.937	0.000	0.000	0.000	0.000
134	B	391	SER	0	-0.057	-0.029	60.692	-0.098	-0.098	0.000	0.000	0.000	0.000
135	B	392	GLU	-1	-0.849	-0.947	59.407	-10.359	-10.359	0.000	0.000	0.000	0.000
136	B	393	THR	0	-0.070	-0.047	55.682	-0.220	-0.220	0.000	0.000	0.000	0.000
137	B	394	LYS	1	0.856	0.930	56.419	10.375	10.375	0.000	0.000	0.000	0.000
138	B	395	TYR	0	0.031	0.009	53.895	-0.152	-0.152	0.000	0.000	0.000	0.000
139	B	396	TRP	0	0.019	0.008	44.321	0.008	0.008	0.000	0.000	0.000	0.000
140	B	397	GLY	0	0.019	0.007	49.881	-0.195	-0.195	0.000	0.000	0.000	0.000
141	B	398	ASN	0	0.011	0.001	47.414	0.248	0.248	0.000	0.000	0.000	0.000
142	B	399	HIS	0	0.085	0.025	50.387	-0.073	-0.073	0.000	0.000	0.000	0.000
143	B	400	VAL	0	-0.048	-0.004	47.675	0.064	0.064	0.000	0.000	0.000	0.000
144	B	401	ILE	0	0.018	-0.006	48.078	0.119	0.119	0.000	0.000	0.000	0.000
145	B	402	LEU	0	0.005	0.010	50.478	0.131	0.131	0.000	0.000	0.000	0.000
146	B	403	GLN	0	0.047	0.018	54.177	0.223	0.223	0.000	0.000	0.000	0.000
147	B	404	ILE	0	-0.023	-0.003	49.767	0.133	0.133	0.000	0.000	0.000	0.000
148	B	405	GLN	0	-0.046	-0.018	53.556	-0.127	-0.127	0.000	0.000	0.000	0.000
149	B	406	LYS	1	0.947	0.981	54.891	10.297	10.297	0.000	0.000	0.000	0.000
150	B	407	MET	0	-0.034	-0.007	54.665	0.130	0.130	0.000	0.000	0.000	0.000
151	B	408	ILE	0	0.029	0.006	51.974	0.126	0.126	0.000	0.000	0.000	0.000
152	B	409	ASP	-1	-0.880	-0.928	56.566	-10.462	-10.462	0.000	0.000	0.000	0.000
153	B	410	PHE	0	0.012	0.016	59.790	0.161	0.161	0.000	0.000	0.000	0.000
154	B	411	TYR	0	0.036	-0.006	57.114	0.208	0.208	0.000	0.000	0.000	0.000
155	B	412	LYS	1	0.834	0.912	58.462	10.385	10.385	0.000	0.000	0.000	0.000
156	B	413	ASN	0	-0.065	-0.025	60.855	0.033	0.033	0.000	0.000	0.000	0.000
157	B	414	GLN	0	-0.048	-0.007	62.214	0.222	0.222	0.000	0.000	0.000	0.000
158	B	415	PRO	0	0.020	0.007	63.613	-0.038	-0.038	0.000	0.000	0.000	0.000
159	B	416	LEU	0	-0.049	-0.032	59.751	-0.142	-0.142	0.000	0.000	0.000	0.000
160	B	417	ASP	-1	-0.847	-0.918	60.363	-9.920	-9.920	0.000	0.000	0.000	0.000
161	B	418	ILE	0	-0.081	-0.039	54.575	-0.130	-0.130	0.000	0.000	0.000	0.000
162	B	419	LYS	1	0.942	0.961	57.172	10.420	10.420	0.000	0.000	0.000	0.000
163	B	420	LEU	0	-0.012	-0.017	51.049	-0.030	-0.030	0.000	0.000	0.000	0.000
164	B	421	ILE	0	0.044	0.029	49.407	-0.043	-0.043	0.000	0.000	0.000	0.000
165	B	422	LEU	0	-0.024	-0.004	46.133	-0.061	-0.061	0.000	0.000	0.000	0.000
166	B	423	VAL	0	0.018	0.002	43.677	-0.088	-0.088	0.000	0.000	0.000	0.000
167	B	424	VAL	0	-0.037	-0.015	38.855	-0.147	-0.147	0.000	0.000	0.000	0.000
168	B	425	HIS	0	0.054	0.030	38.075	-0.478	-0.478	0.000	0.000	0.000	0.000
169	B	426	ASN	0	-0.081	-0.052	31.316	-0.214	-0.214	0.000	0.000	0.000	0.000
170	B	427	LEU	0	0.075	0.024	35.297	-0.083	-0.083	0.000	0.000	0.000	0.000
171	B	428	ASP	-1	-0.781	-0.891	30.795	-18.786	-18.786	0.000	0.000	0.000	0.000
172	B	429	GLY	0	0.099	0.063	31.269	-0.789	-0.789	0.000	0.000	0.000	0.000
173	B	430	PRO	0	-0.082	-0.056	30.626	-0.023	-0.023	0.000	0.000	0.000	0.000
174	B	431	SER	0	-0.086	-0.044	32.163	-0.136	-0.136	0.000	0.000	0.000	0.000
175	B	432	ILE	0	0.042	0.031	35.653	0.115	0.115	0.000	0.000	0.000	0.000
176	B	433	ARG	1	0.877	0.937	28.988	20.077	20.077	0.000	0.000	0.000	0.000
177	B	434	LYS	1	0.903	0.962	32.233	17.782	17.782	0.000	0.000	0.000	0.000
178	B	435	ASN	0	0.080	0.035	35.383	0.444	0.444	0.000	0.000	0.000	0.000
179	B	436	THR	0	0.035	0.021	37.193	0.181	0.181	0.000	0.000	0.000	0.000
180	B	437	PHE	0	0.046	0.033	38.704	0.415	0.415	0.000	0.000	0.000	0.000
181	B	438	GLN	0	0.054	0.016	36.583	0.550	0.550	0.000	0.000	0.000	0.000
182	B	439	THR	0	-0.047	-0.017	39.874	0.265	0.265	0.000	0.000	0.000	0.000
183	B	440	MET	0	-0.012	0.009	42.724	0.235	0.235	0.000	0.000	0.000	0.000
184	B	441	LEU	0	0.021	0.001	42.231	0.302	0.302	0.000	0.000	0.000	0.000
185	B	442	SER	0	-0.028	0.007	42.913	0.238	0.238	0.000	0.000	0.000	0.000
186	B	443	PHE	0	0.040	-0.012	44.802	0.237	0.237	0.000	0.000	0.000	0.000
187	B	444	LEU	0	-0.006	-0.009	47.403	0.260	0.260	0.000	0.000	0.000	0.000
188	B	445	SER	0	-0.028	-0.034	46.033	0.184	0.184	0.000	0.000	0.000	0.000
189	B	446	VAL	0	-0.023	0.006	48.520	0.083	0.083	0.000	0.000	0.000	0.000
190	B	447	ILE	0	-0.065	-0.029	51.155	0.302	0.302	0.000	0.000	0.000	0.000
191	B	448	ARG	1	0.879	0.940	53.100	11.103	11.103	0.000	0.000	0.000	0.000
192	B	449	GLN	0	0.009	0.010	55.522	-0.072	-0.072	0.000	0.000	0.000	0.000
193	B	450	ILE	0	-0.021	-0.006	50.743	0.039	0.039	0.000	0.000	0.000	0.000
194	B	451	ALA	0	0.019	0.021	51.253	-0.078	-0.078	0.000	0.000	0.000	0.000
195	B	452	ILE	0	0.002	0.000	45.120	-0.171	-0.171	0.000	0.000	0.000	0.000
196	B	453	VAL	0	0.037	0.019	44.085	-0.024	-0.024	0.000	0.000	0.000	0.000
197	B	454	ALA	0	-0.016	-0.008	40.120	-0.123	-0.123	0.000	0.000	0.000	0.000
198	B	455	SER	0	0.028	0.026	37.473	-0.086	-0.086	0.000	0.000	0.000	0.000
199	B	456	THR	0	-0.028	-0.014	32.998	0.052	0.052	0.000	0.000	0.000	0.000
200	B	457	ASP	-1	-0.879	-0.927	29.896	-18.447	-18.447	0.000	0.000	0.000	0.000
201	B	458	HIS	0	-0.053	-0.023	25.306	-0.599	-0.599	0.000	0.000	0.000	0.000
202	B	459	ILE	0	0.033	0.016	25.094	0.582	0.582	0.000	0.000	0.000	0.000
203	B	460	TYR	0	-0.052	-0.039	23.230	0.033	0.033	0.000	0.000	0.000	0.000
204	B	461	ALA	0	0.033	0.025	28.925	0.280	0.280	0.000	0.000	0.000	0.000
205	B	462	PRO	0	0.034	-0.006	31.839	0.284	0.284	0.000	0.000	0.000	0.000
206	B	463	LEU	0	-0.033	-0.003	28.388	0.242	0.242	0.000	0.000	0.000	0.000
207	B	464	LEU	0	-0.056	-0.020	31.796	-0.021	-0.021	0.000	0.000	0.000	0.000
208	B	465	TRP	0	-0.044	-0.039	34.648	0.375	0.375	0.000	0.000	0.000	0.000
209	B	466	ASP	-1	-0.786	-0.882	37.592	-14.723	-14.723	0.000	0.000	0.000	0.000
210	B	467	ASN	0	0.035	-0.007	39.441	0.057	0.057	0.000	0.000	0.000	0.000
211	B	468	MET	0	-0.037	0.014	42.790	0.319	0.319	0.000	0.000	0.000	0.000
212	B	469	LYS	1	0.902	0.944	37.730	15.799	15.799	0.000	0.000	0.000	0.000
213	B	470	ALA	0	0.000	0.007	41.406	0.085	0.085	0.000	0.000	0.000	0.000
214	B	471	GLN	0	-0.008	-0.002	43.117	0.072	0.072	0.000	0.000	0.000	0.000
215	B	472	ASN	0	-0.105	-0.057	45.430	0.043	0.043	0.000	0.000	0.000	0.000
216	B	473	TYR	0	0.035	0.007	40.571	0.200	0.200	0.000	0.000	0.000	0.000
217	B	474	ASN	0	-0.040	0.009	45.401	0.147	0.147	0.000	0.000	0.000	0.000
218	B	475	PHE	0	0.000	0.006	39.909	0.036	0.036	0.000	0.000	0.000	0.000
219	B	476	VAL	0	0.004	0.014	44.156	-0.034	-0.034	0.000	0.000	0.000	0.000
220	B	477	PHE	0	-0.028	-0.015	37.465	-0.229	-0.229	0.000	0.000	0.000	0.000
221	B	478	HIS	1	0.799	0.864	41.041	13.763	13.763	0.000	0.000	0.000	0.000
222	B	479	ASP	-1	-0.941	-0.956	37.530	-15.610	-15.610	0.000	0.000	0.000	0.000
223	B	480	ILE	0	-0.013	-0.011	37.864	0.407	0.407	0.000	0.000	0.000	0.000
224	B	481	SER	0	-0.020	-0.001	34.951	-0.612	-0.612	0.000	0.000	0.000	0.000
225	B	482	ASN	0	-0.007	-0.009	36.298	-0.144	-0.144	0.000	0.000	0.000	0.000
226	B	483	PHE	0	-0.040	-0.025	31.223	-0.065	-0.065	0.000	0.000	0.000	0.000
227	B	484	GLU	-1	-0.870	-0.922	33.762	-16.602	-16.602	0.000	0.000	0.000	0.000
228	B	485	PRO	0	-0.027	-0.023	31.201	-0.515	-0.515	0.000	0.000	0.000	0.000
229	B	486	SER	0	-0.032	-0.025	30.326	-0.343	-0.343	0.000	0.000	0.000	0.000
230	B	487	THR	0	0.057	0.037	31.697	-0.383	-0.383	0.000	0.000	0.000	0.000
231	B	488	VAL	0	0.059	0.045	33.288	-0.336	-0.336	0.000	0.000	0.000	0.000
232	B	489	GLU	-1	-0.820	-0.931	30.811	-17.878	-17.878	0.000	0.000	0.000	0.000
233	B	490	SER	0	-0.090	-0.055	28.703	-0.590	-0.590	0.000	0.000	0.000	0.000
234	B	491	THR	0	-0.036	-0.014	29.443	-0.192	-0.192	0.000	0.000	0.000	0.000
235	B	492	PHE	0	-0.022	-0.009	29.058	-0.192	-0.192	0.000	0.000	0.000	0.000
236	B	493	GLN	0	-0.051	-0.004	24.513	-1.140	-1.140	0.000	0.000	0.000	0.000
237	B	494	ASP	-1	-0.811	-0.897	24.441	-24.051	-24.051	0.000	0.000	0.000	0.000
238	B	495	VAL	0	0.019	-0.003	19.653	-1.170	-1.170	0.000	0.000	0.000	0.000
239	B	496	MET	0	-0.020	-0.027	16.766	0.692	0.692	0.000	0.000	0.000	0.000
240	B	497	LYS	1	0.864	0.946	19.832	25.412	25.412	0.000	0.000	0.000	0.000
241	B	498	MET	0	0.048	0.023	22.633	1.185	1.185	0.000	0.000	0.000	0.000
242	B	499	GLY	0	0.095	0.076	24.147	-0.652	-0.652	0.000	0.000	0.000	0.000
243	B	500	LYS	1	0.833	0.905	19.576	25.115	25.115	0.000	0.000	0.000	0.000
244	B	501	SER	0	-0.060	-0.030	20.015	-1.764	-1.764	0.000	0.000	0.000	0.000
245	B	502	ASP	-1	-0.833	-0.920	21.844	-23.518	-23.518	0.000	0.000	0.000	0.000
246	B	503	THR	0	-0.067	-0.039	24.407	0.838	0.838	0.000	0.000	0.000	0.000
247	B	504	SER	0	-0.101	-0.069	20.739	-0.793	-0.793	0.000	0.000	0.000	0.000
248	B	505	SER	0	-0.030	-0.012	22.054	-0.787	-0.787	0.000	0.000	0.000	0.000
249	B	506	GLY	0	0.014	0.013	21.213	-0.979	-0.979	0.000	0.000	0.000	0.000
250	B	507	ALA	0	-0.029	-0.027	21.251	0.948	0.948	0.000	0.000	0.000	0.000
251	B	508	GLU	-1	-0.771	-0.886	23.132	-20.875	-20.875	0.000	0.000	0.000	0.000
252	B	509	GLY	0	0.013	0.012	25.703	0.933	0.933	0.000	0.000	0.000	0.000
253	B	510	ALA	0	0.003	-0.004	25.902	0.811	0.811	0.000	0.000	0.000	0.000
254	B	511	LYS	1	0.796	0.901	27.404	20.916	20.916	0.000	0.000	0.000	0.000
255	B	512	TYR	0	0.013	-0.005	29.169	0.821	0.821	0.000	0.000	0.000	0.000
256	B	513	VAL	0	0.039	0.018	30.650	0.663	0.663	0.000	0.000	0.000	0.000
257	B	514	LEU	0	-0.016	-0.006	29.118	0.542	0.542	0.000	0.000	0.000	0.000
258	B	515	GLN	0	-0.016	0.003	32.832	0.311	0.311	0.000	0.000	0.000	0.000
259	B	516	SER	0	-0.089	-0.040	35.564	0.590	0.590	0.000	0.000	0.000	0.000
260	B	517	LEU	0	0.091	0.051	33.226	0.006	0.006	0.000	0.000	0.000	0.000
261	B	518	THR	0	0.009	0.014	37.485	0.470	0.470	0.000	0.000	0.000	0.000
262	B	519	VAL	0	0.043	0.017	38.035	-0.469	-0.469	0.000	0.000	0.000	0.000
263	B	520	ASN	0	0.039	0.015	38.117	-0.198	-0.198	0.000	0.000	0.000	0.000
264	B	521	SER	0	0.036	0.000	34.556	-0.420	-0.420	0.000	0.000	0.000	0.000
265	B	522	LYS	1	0.935	0.962	33.656	15.924	15.924	0.000	0.000	0.000	0.000
266	B	523	LYS	1	0.967	0.989	33.761	15.840	15.840	0.000	0.000	0.000	0.000
267	B	524	MET	0	0.033	0.028	31.332	-0.233	-0.233	0.000	0.000	0.000	0.000
268	B	525	TYR	0	-0.037	-0.032	25.368	-0.877	-0.877	0.000	0.000	0.000	0.000
269	B	526	LYS	1	0.807	0.902	29.117	18.800	18.800	0.000	0.000	0.000	0.000
270	B	527	LEU	0	0.041	0.034	30.315	-0.466	-0.466	0.000	0.000	0.000	0.000
271	B	528	LEU	0	-0.054	-0.028	24.578	-0.663	-0.663	0.000	0.000	0.000	0.000
272	B	529	ILE	0	-0.034	-0.022	24.739	-0.959	-0.959	0.000	0.000	0.000	0.000
273	B	530	GLU	-1	-0.824	-0.899	25.592	-19.650	-19.650	0.000	0.000	0.000	0.000
274	B	531	THR	0	-0.024	-0.030	25.448	-0.446	-0.446	0.000	0.000	0.000	0.000
275	B	532	GLN	0	-0.058	0.003	18.729	0.061	0.061	0.000	0.000	0.000	0.000
276	B	533	MET	0	0.002	0.018	21.028	-1.564	-1.564	0.000	0.000	0.000	0.000
277	B	534	GLN	0	0.030	-0.002	22.241	-0.811	-0.811	0.000	0.000	0.000	0.000
278	B	535	ASN	0	0.030	0.013	21.578	-0.537	-0.537	0.000	0.000	0.000	0.000
279	B	536	MET	0	-0.078	-0.034	16.648	-0.932	-0.932	0.000	0.000	0.000	0.000
280	B	537	GLY	0	0.053	0.012	19.860	-0.460	-0.460	0.000	0.000	0.000	0.000
281	B	538	ASN	0	-0.012	-0.002	21.596	0.725	0.725	0.000	0.000	0.000	0.000
282	B	539	LEU	0	0.065	0.024	21.684	-0.681	-0.681	0.000	0.000	0.000	0.000
283	B	540	SER	0	-0.122	-0.074	16.235	-1.431	-1.431	0.000	0.000	0.000	0.000
284	B	541	ALA	0	-0.008	-0.012	16.202	-2.464	-2.464	0.000	0.000	0.000	0.000
285	B	542	ASN	0	-0.017	0.025	18.145	0.611	0.611	0.000	0.000	0.000	0.000
286	B	543	THR	0	0.012	0.006	19.837	0.826	0.826	0.000	0.000	0.000	0.000
287	B	544	GLY	0	0.021	0.005	20.374	-0.734	-0.734	0.000	0.000	0.000	0.000
288	B	545	PRO	0	-0.031	-0.001	16.390	0.044	0.044	0.000	0.000	0.000	0.000
289	B	546	LYS	1	0.905	0.940	17.377	33.291	33.291	0.000	0.000	0.000	0.000
290	B	547	ARG	1	0.815	0.872	9.310	51.578	51.578	0.000	0.000	0.000	0.000
291	B	548	GLY	0	0.105	0.079	15.469	1.728	1.728	0.000	0.000	0.000	0.000
292	B	549	THR	0	-0.094	-0.067	11.568	-3.338	-3.338	0.000	0.000	0.000	0.000
293	B	550	GLN	0	0.057	0.022	12.802	3.231	3.231	0.000	0.000	0.000	0.000
294	B	551	ARG	1	0.938	0.961	13.635	38.434	38.434	0.000	0.000	0.000	0.000
295	B	552	THR	0	-0.034	-0.032	15.445	0.430	0.430	0.000	0.000	0.000	0.000
296	B	553	GLY	0	0.046	0.036	18.366	1.345	1.345	0.000	0.000	0.000	0.000
297	B	554	VAL	0	0.014	0.027	20.468	0.212	0.212	0.000	0.000	0.000	0.000
298	B	555	GLU	-1	-0.855	-0.946	23.439	-22.553	-22.553	0.000	0.000	0.000	0.000
299	B	556	LEU	0	-0.019	-0.034	24.712	0.791	0.791	0.000	0.000	0.000	0.000
300	B	557	LYS	1	0.859	0.948	25.873	22.883	22.883	0.000	0.000	0.000	0.000
301	B	558	LEU	0	0.078	0.040	27.216	0.471	0.471	0.000	0.000	0.000	0.000
302	B	559	PHE	0	0.011	-0.001	27.782	0.409	0.409	0.000	0.000	0.000	0.000
303	B	560	ASN	0	0.025	-0.006	29.824	0.377	0.377	0.000	0.000	0.000	0.000
304	B	561	HIS	0	-0.023	-0.009	32.470	0.392	0.392	0.000	0.000	0.000	0.000
305	B	562	LEU	0	-0.012	-0.007	30.034	0.457	0.457	0.000	0.000	0.000	0.000
306	B	563	CYS	0	-0.007	-0.003	32.309	0.321	0.321	0.000	0.000	0.000	0.000
307	B	564	ALA	0	0.006	0.020	35.307	0.398	0.398	0.000	0.000	0.000	0.000
308	B	565	ALA	0	-0.038	-0.014	37.252	0.448	0.448	0.000	0.000	0.000	0.000
309	B	566	ASP	-1	-0.891	-0.962	36.710	-16.334	-16.334	0.000	0.000	0.000	0.000
310	B	567	PHE	0	-0.068	-0.033	39.433	0.272	0.272	0.000	0.000	0.000	0.000
311	B	568	ILE	0	-0.031	0.004	36.396	0.155	0.155	0.000	0.000	0.000	0.000
312	B	569	ALA	0	-0.038	-0.039	36.332	0.014	0.014	0.000	0.000	0.000	0.000
313	B	570	SER	0	-0.015	-0.010	38.320	0.046	0.046	0.000	0.000	0.000	0.000
314	B	571	ASN	0	0.022	0.003	38.353	0.068	0.068	0.000	0.000	0.000	0.000
315	B	572	GLU	-1	-0.787	-0.894	33.916	-16.741	-16.741	0.000	0.000	0.000	0.000
316	B	573	ILE	0	-0.062	-0.038	34.712	-0.501	-0.501	0.000	0.000	0.000	0.000
317	B	574	ALA	0	0.028	0.036	36.602	-0.227	-0.227	0.000	0.000	0.000	0.000
318	B	575	LEU	0	0.057	0.049	30.700	-0.318	-0.318	0.000	0.000	0.000	0.000
319	B	576	ARG	1	0.923	0.932	28.501	19.767	19.767	0.000	0.000	0.000	0.000
320	B	577	SER	0	-0.121	-0.064	32.600	-0.257	-0.257	0.000	0.000	0.000	0.000
321	B	578	MET	0	0.058	0.026	34.277	-0.240	-0.240	0.000	0.000	0.000	0.000
322	B	579	LEU	0	-0.003	0.004	26.802	-0.466	-0.466	0.000	0.000	0.000	0.000
323	B	580	ARG	1	0.907	0.942	29.708	18.086	18.086	0.000	0.000	0.000	0.000
324	B	581	GLU	-1	-0.827	-0.895	30.901	-18.037	-18.037	0.000	0.000	0.000	0.000
325	B	582	PHE	0	0.017	-0.010	28.026	-0.389	-0.389	0.000	0.000	0.000	0.000
326	B	583	ILE	0	-0.066	-0.034	24.599	-0.781	-0.781	0.000	0.000	0.000	0.000
327	B	584	GLU	-1	-0.963	-0.980	26.714	-19.442	-19.442	0.000	0.000	0.000	0.000
328	B	585	HIS	0	0.047	0.025	28.499	0.180	0.180	0.000	0.000	0.000	0.000
329	B	586	LYS	1	0.875	0.948	19.904	28.006	28.006	0.000	0.000	0.000	0.000
330	B	587	MET	0	0.011	0.031	23.559	-0.880	-0.880	0.000	0.000	0.000	0.000
331	B	588	ALA	0	-0.009	0.003	22.645	-0.043	-0.043	0.000	0.000	0.000	0.000
332	B	589	ASN	0	-0.046	-0.015	16.725	0.792	0.792	0.000	0.000	0.000	0.000
333	B	590	ILE	0	0.047	0.025	20.378	0.693	0.693	0.000	0.000	0.000	0.000
334	B	591	THR	0	-0.046	-0.046	15.143	-1.629	-1.629	0.000	0.000	0.000	0.000
335	B	592	LYS	1	0.844	0.917	18.184	25.324	25.324	0.000	0.000	0.000	0.000
336	B	593	ASN	0	0.075	0.078	17.685	-0.181	-0.181	0.000	0.000	0.000	0.000
337	B	594	ASN	0	-0.006	-0.016	19.581	0.591	0.591	0.000	0.000	0.000	0.000
338	B	595	SER	0	-0.002	-0.012	21.383	0.937	0.937	0.000	0.000	0.000	0.000
339	B	596	GLY	0	0.016	0.011	22.201	0.494	0.494	0.000	0.000	0.000	0.000
340	B	597	MET	0	-0.019	0.005	16.073	0.520	0.520	0.000	0.000	0.000	0.000
341	B	598	GLU	-1	-0.866	-0.957	21.245	-23.608	-23.608	0.000	0.000	0.000	0.000
342	B	599	ILE	0	0.008	0.030	18.817	1.201	1.201	0.000	0.000	0.000	0.000
343	B	600	ILE	0	0.014	0.017	20.902	-0.734	-0.734	0.000	0.000	0.000	0.000
344	B	601	TRP	0	-0.028	-0.024	13.940	-1.351	-1.351	0.000	0.000	0.000	0.000
345	B	602	VAL	0	0.088	0.055	19.828	-0.409	-0.409	0.000	0.000	0.000	0.000
346	B	603	PRO	0	-0.077	-0.032	16.743	-1.224	-1.224	0.000	0.000	0.000	0.000
347	B	604	TYR	0	0.031	0.009	17.080	-1.573	-1.573	0.000	0.000	0.000	0.000
348	B	605	THR	0	-0.038	-0.016	17.793	-0.467	-0.467	0.000	0.000	0.000	0.000
349	B	606	TYR	0	0.076	0.049	18.491	1.082	1.082	0.000	0.000	0.000	0.000
350	B	607	ALA	0	0.047	0.011	20.370	1.027	1.027	0.000	0.000	0.000	0.000
351	B	608	GLU	-1	-0.875	-0.944	22.198	-22.951	-22.951	0.000	0.000	0.000	0.000
352	B	609	LEU	0	-0.015	-0.012	20.745	0.994	0.994	0.000	0.000	0.000	0.000
353	B	610	GLU	-1	-0.837	-0.945	24.445	-21.558	-21.558	0.000	0.000	0.000	0.000
354	B	611	LYS	1	0.830	0.928	26.280	21.985	21.985	0.000	0.000	0.000	0.000
355	B	612	LEU	0	0.002	0.008	26.118	0.860	0.860	0.000	0.000	0.000	0.000
356	B	613	LEU	0	0.019	-0.005	27.255	0.795	0.795	0.000	0.000	0.000	0.000
357	B	614	LYS	1	0.891	0.964	28.680	21.688	21.688	0.000	0.000	0.000	0.000
358	B	615	THR	0	-0.075	-0.054	31.585	0.319	0.319	0.000	0.000	0.000	0.000
359	B	616	VAL	0	-0.024	-0.010	31.656	0.379	0.379	0.000	0.000	0.000	0.000
360	B	617	LEU	0	-0.091	-0.035	29.619	0.084	0.084	0.000	0.000	0.000	0.000
361	B	618	ASN	-1	-0.898	-0.935	33.493	-16.595	-16.595	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:258:LYS)