FMO DATABASE

FMODB ID: LG8N9

Calculation Name: 6W4H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine | beta-d-fructopyranose | sulfite ion | acetate ion | zinc ion

Ligand 3-letter code: SAM | BDF | SO3 | ACT | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6W4H

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4439470.430973
FMO2-HF: Nuclear repulsion	4320452.62349
FMO2-HF: Total energy	-119017.807484
FMO2-MP2: Total energy	-119358.105325

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:6798:ALA)

Summations of interaction energy for fragment #1(A:6798: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.
-33.017	-24.737	10.478	-9.714	-9.046	-0.129

Interaction energy analysis for fragmet #1(A:6798:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.881

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	6800	SER	0	0.035	0.006	2.922	-13.672	-11.550	0.141	-1.251	-1.013	-0.007
4	A	6801	GLN	0	0.060	0.012	5.295	0.096	0.204	-0.001	-0.005	-0.102	0.000
5	A	6802	ALA	0	-0.010	0.013	2.582	3.302	3.815	0.501	-0.373	-0.642	-0.003
6	A	6803	TRP	0	0.052	0.026	2.537	-12.539	-9.114	1.988	-2.809	-2.604	-0.045
239	A	7036	GLN	0	0.031	0.009	1.946	-31.975	-30.768	7.796	-4.878	-4.125	-0.071
243	A	7040	TYR	0	-0.039	-0.021	2.905	2.063	2.968	0.053	-0.398	-0.560	-0.003
7	A	6804	GLN	0	-0.016	0.013	6.448	6.704	6.704	0.000	0.000	0.000	0.000
8	A	6805	PRO	0	-0.007	0.005	9.276	-1.791	-1.791	0.000	0.000	0.000	0.000
9	A	6806	GLY	0	0.030	-0.005	11.240	0.658	0.658	0.000	0.000	0.000	0.000
10	A	6807	VAL	0	-0.062	-0.018	10.059	-1.064	-1.064	0.000	0.000	0.000	0.000
11	A	6808	ALA	0	0.007	0.010	12.763	1.370	1.370	0.000	0.000	0.000	0.000
12	A	6809	MET	0	-0.019	0.003	16.086	-0.530	-0.530	0.000	0.000	0.000	0.000
13	A	6810	PRO	0	0.019	0.010	16.236	0.850	0.850	0.000	0.000	0.000	0.000
14	A	6811	ASN	0	0.044	0.003	19.025	0.430	0.430	0.000	0.000	0.000	0.000
15	A	6812	LEU	0	0.041	0.022	21.759	0.491	0.491	0.000	0.000	0.000	0.000
16	A	6813	TYR	0	0.045	0.023	17.638	0.297	0.297	0.000	0.000	0.000	0.000
17	A	6814	LYS	1	0.813	0.907	21.886	14.640	14.640	0.000	0.000	0.000	0.000
18	A	6815	MET	0	-0.034	-0.023	25.154	0.314	0.314	0.000	0.000	0.000	0.000
19	A	6816	GLN	0	-0.031	0.008	25.049	0.614	0.614	0.000	0.000	0.000	0.000
20	A	6817	ARG	1	0.868	0.927	27.976	9.445	9.445	0.000	0.000	0.000	0.000
21	A	6818	MET	0	0.013	0.023	25.494	0.280	0.280	0.000	0.000	0.000	0.000
22	A	6819	LEU	0	0.014	0.002	28.957	0.299	0.299	0.000	0.000	0.000	0.000
23	A	6820	LEU	0	-0.023	-0.022	27.423	-0.435	-0.435	0.000	0.000	0.000	0.000
24	A	6821	GLU	-1	-0.909	-0.940	24.813	-12.334	-12.334	0.000	0.000	0.000	0.000
25	A	6822	LYS	1	0.938	0.958	25.712	11.452	11.452	0.000	0.000	0.000	0.000
26	A	6823	CYS	0	-0.088	-0.045	20.495	-0.554	-0.554	0.000	0.000	0.000	0.000
27	A	6824	ASP	-1	-0.944	-0.962	20.129	-14.440	-14.440	0.000	0.000	0.000	0.000
28	A	6825	LEU	0	-0.028	-0.013	15.439	-0.674	-0.674	0.000	0.000	0.000	0.000
29	A	6826	GLN	0	-0.001	-0.017	9.909	0.890	0.890	0.000	0.000	0.000	0.000
30	A	6827	ASN	0	0.012	0.015	9.194	0.574	0.574	0.000	0.000	0.000	0.000
31	A	6828	TYR	0	0.009	-0.004	12.918	0.124	0.124	0.000	0.000	0.000	0.000
32	A	6829	GLY	0	-0.016	-0.003	16.533	0.431	0.431	0.000	0.000	0.000	0.000
33	A	6830	ASP	-1	-0.868	-0.915	11.978	-23.020	-23.020	0.000	0.000	0.000	0.000
34	A	6831	SER	0	-0.021	-0.026	13.803	0.893	0.893	0.000	0.000	0.000	0.000
35	A	6832	ALA	0	-0.026	0.004	10.846	-1.297	-1.297	0.000	0.000	0.000	0.000
36	A	6833	THR	0	-0.001	0.002	11.037	2.051	2.051	0.000	0.000	0.000	0.000
37	A	6834	LEU	0	0.010	0.017	12.166	-1.664	-1.664	0.000	0.000	0.000	0.000
38	A	6835	PRO	0	0.021	0.014	14.280	0.343	0.343	0.000	0.000	0.000	0.000
39	A	6836	LYS	1	0.978	0.978	16.145	14.302	14.302	0.000	0.000	0.000	0.000
40	A	6837	GLY	0	0.013	0.008	19.285	0.562	0.562	0.000	0.000	0.000	0.000
41	A	6838	ILE	0	-0.018	0.002	18.381	0.582	0.582	0.000	0.000	0.000	0.000
42	A	6839	MET	0	0.039	0.016	19.715	-0.427	-0.427	0.000	0.000	0.000	0.000
43	A	6840	MET	0	0.062	0.027	15.284	-0.400	-0.400	0.000	0.000	0.000	0.000
44	A	6841	ASN	0	0.052	0.009	18.808	-1.109	-1.109	0.000	0.000	0.000	0.000
45	A	6842	VAL	0	0.054	0.042	20.694	0.008	0.008	0.000	0.000	0.000	0.000
46	A	6843	ALA	0	0.013	0.017	15.605	-0.311	-0.311	0.000	0.000	0.000	0.000
47	A	6844	LYS	1	0.823	0.905	16.738	14.256	14.256	0.000	0.000	0.000	0.000
48	A	6845	TYR	0	0.008	-0.009	17.844	-0.460	-0.460	0.000	0.000	0.000	0.000
49	A	6846	THR	0	-0.021	-0.011	17.091	0.253	0.253	0.000	0.000	0.000	0.000
50	A	6847	GLN	0	0.008	-0.007	10.925	0.524	0.524	0.000	0.000	0.000	0.000
51	A	6848	LEU	0	-0.011	-0.002	16.008	-0.249	-0.249	0.000	0.000	0.000	0.000
52	A	6849	CYS	0	-0.019	-0.006	18.881	0.296	0.296	0.000	0.000	0.000	0.000
53	A	6850	GLN	0	0.010	-0.010	14.629	-0.777	-0.777	0.000	0.000	0.000	0.000
54	A	6851	TYR	0	0.021	0.014	15.984	0.024	0.024	0.000	0.000	0.000	0.000
55	A	6852	LEU	0	0.018	0.016	17.575	0.525	0.525	0.000	0.000	0.000	0.000
56	A	6853	ASN	0	-0.024	-0.011	19.866	1.138	1.138	0.000	0.000	0.000	0.000
57	A	6854	THR	0	-0.114	-0.061	16.972	0.184	0.184	0.000	0.000	0.000	0.000
58	A	6855	LEU	0	-0.005	0.012	20.449	0.321	0.321	0.000	0.000	0.000	0.000
59	A	6856	THR	0	-0.033	-0.022	23.517	0.143	0.143	0.000	0.000	0.000	0.000
60	A	6857	LEU	0	0.023	0.001	25.277	0.567	0.567	0.000	0.000	0.000	0.000
61	A	6858	ALA	0	-0.018	-0.006	28.376	0.127	0.127	0.000	0.000	0.000	0.000
62	A	6859	VAL	0	-0.030	-0.020	29.114	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	6860	PRO	0	0.003	0.007	32.406	0.104	0.104	0.000	0.000	0.000	0.000
64	A	6861	TYR	0	0.040	0.010	35.733	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	6862	ASN	0	-0.039	-0.019	38.214	0.026	0.026	0.000	0.000	0.000	0.000
66	A	6863	MET	0	-0.029	0.017	30.231	0.056	0.056	0.000	0.000	0.000	0.000
67	A	6864	ARG	1	0.821	0.930	36.027	7.794	7.794	0.000	0.000	0.000	0.000
68	A	6865	VAL	0	0.000	-0.012	30.259	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	6866	ILE	0	0.016	0.021	33.289	0.166	0.166	0.000	0.000	0.000	0.000
70	A	6867	HIS	0	-0.017	-0.001	28.354	-0.638	-0.638	0.000	0.000	0.000	0.000
71	A	6868	PHE	0	0.063	0.008	31.355	0.183	0.183	0.000	0.000	0.000	0.000
72	A	6869	GLY	0	-0.007	-0.018	30.371	-0.380	-0.380	0.000	0.000	0.000	0.000
73	A	6870	ALA	0	-0.046	-0.017	29.589	-0.388	-0.388	0.000	0.000	0.000	0.000
74	A	6871	GLY	0	0.056	0.036	30.549	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	6872	SER	0	-0.089	-0.076	28.908	-0.468	-0.468	0.000	0.000	0.000	0.000
76	A	6873	ASP	-1	-0.843	-0.915	29.199	-10.799	-10.799	0.000	0.000	0.000	0.000
77	A	6874	LYS	1	0.831	0.900	26.097	11.753	11.753	0.000	0.000	0.000	0.000
78	A	6875	GLY	0	0.050	0.044	31.888	0.134	0.134	0.000	0.000	0.000	0.000
79	A	6876	VAL	0	-0.005	0.007	30.044	0.137	0.137	0.000	0.000	0.000	0.000
80	A	6877	ALA	0	0.088	0.067	30.123	-0.211	-0.211	0.000	0.000	0.000	0.000
81	A	6878	PRO	0	-0.044	-0.041	25.264	-0.220	-0.220	0.000	0.000	0.000	0.000
82	A	6879	GLY	0	0.025	0.001	25.041	-0.388	-0.388	0.000	0.000	0.000	0.000
83	A	6880	THR	0	0.016	-0.032	26.084	-0.311	-0.311	0.000	0.000	0.000	0.000
84	A	6881	ALA	0	0.047	0.043	27.365	0.015	0.015	0.000	0.000	0.000	0.000
85	A	6882	VAL	0	-0.038	-0.016	21.886	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	6883	LEU	0	0.000	-0.014	25.210	-0.108	-0.108	0.000	0.000	0.000	0.000
87	A	6884	ARG	1	0.817	0.895	27.255	9.617	9.617	0.000	0.000	0.000	0.000
88	A	6885	GLN	0	-0.029	-0.003	23.261	0.062	0.062	0.000	0.000	0.000	0.000
89	A	6886	TRP	0	-0.043	-0.037	22.946	0.061	0.061	0.000	0.000	0.000	0.000
90	A	6887	LEU	0	0.002	0.002	25.780	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	6888	PRO	0	-0.012	0.003	29.077	0.168	0.168	0.000	0.000	0.000	0.000
92	A	6889	THR	0	0.050	0.019	31.650	0.081	0.081	0.000	0.000	0.000	0.000
93	A	6890	GLY	0	0.010	0.009	34.651	0.120	0.120	0.000	0.000	0.000	0.000
94	A	6891	THR	0	-0.084	-0.048	32.314	0.146	0.146	0.000	0.000	0.000	0.000
95	A	6892	LEU	0	-0.024	-0.002	35.320	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	6893	LEU	0	-0.023	-0.015	31.021	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	6894	VAL	0	0.007	0.004	34.865	0.168	0.168	0.000	0.000	0.000	0.000
98	A	6895	ASP	-1	-0.753	-0.820	33.170	-9.709	-9.709	0.000	0.000	0.000	0.000
99	A	6896	SER	0	0.010	-0.005	34.323	0.317	0.317	0.000	0.000	0.000	0.000
100	A	6897	ASP	-1	-0.821	-0.919	32.961	-9.937	-9.937	0.000	0.000	0.000	0.000
101	A	6898	LEU	0	0.002	0.022	35.642	0.235	0.235	0.000	0.000	0.000	0.000
102	A	6899	ASN	0	-0.073	-0.035	35.290	0.424	0.424	0.000	0.000	0.000	0.000
103	A	6900	ASP	-1	-0.840	-0.941	37.593	-8.008	-8.008	0.000	0.000	0.000	0.000
104	A	6901	PHE	0	-0.100	-0.051	34.147	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	6902	VAL	0	0.002	0.011	35.220	0.146	0.146	0.000	0.000	0.000	0.000
106	A	6903	SER	0	-0.035	-0.071	33.863	-0.420	-0.420	0.000	0.000	0.000	0.000
107	A	6904	ASP	-1	-0.916	-0.948	31.936	-9.705	-9.705	0.000	0.000	0.000	0.000
108	A	6905	ALA	0	-0.060	-0.034	34.493	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	6906	ASP	-1	-0.837	-0.903	35.549	-8.553	-8.553	0.000	0.000	0.000	0.000
110	A	6907	SER	0	-0.062	-0.040	38.363	0.274	0.274	0.000	0.000	0.000	0.000
111	A	6908	THR	0	0.027	-0.006	36.816	-0.211	-0.211	0.000	0.000	0.000	0.000
112	A	6909	LEU	0	-0.075	-0.034	38.703	0.250	0.250	0.000	0.000	0.000	0.000
113	A	6910	ILE	0	-0.005	0.016	38.638	-0.222	-0.222	0.000	0.000	0.000	0.000
114	A	6911	GLY	0	0.058	0.021	39.723	0.260	0.260	0.000	0.000	0.000	0.000
115	A	6912	ASP	-1	-0.870	-0.929	39.285	-8.316	-8.316	0.000	0.000	0.000	0.000
116	A	6913	CYS	0	0.017	0.027	36.642	0.061	0.061	0.000	0.000	0.000	0.000
117	A	6914	ALA	0	-0.039	-0.027	38.791	0.081	0.081	0.000	0.000	0.000	0.000
118	A	6915	THR	0	-0.038	-0.014	41.664	0.181	0.181	0.000	0.000	0.000	0.000
119	A	6916	VAL	0	-0.019	0.009	39.599	0.146	0.146	0.000	0.000	0.000	0.000
120	A	6917	HIS	0	0.000	0.014	42.190	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	6918	THR	0	0.012	0.002	40.662	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	6919	ALA	0	-0.006	0.011	43.960	0.056	0.056	0.000	0.000	0.000	0.000
123	A	6920	ASN	0	-0.046	-0.035	40.925	0.155	0.155	0.000	0.000	0.000	0.000
124	A	6921	LYS	1	0.945	0.983	40.382	7.600	7.600	0.000	0.000	0.000	0.000
125	A	6922	TRP	0	0.025	-0.010	36.051	0.040	0.040	0.000	0.000	0.000	0.000
126	A	6923	ASP	-1	-0.747	-0.851	34.405	-8.645	-8.645	0.000	0.000	0.000	0.000
127	A	6924	LEU	0	-0.024	-0.013	27.676	-0.269	-0.269	0.000	0.000	0.000	0.000
128	A	6925	ILE	0	0.023	0.026	31.127	0.179	0.179	0.000	0.000	0.000	0.000
129	A	6926	ILE	0	-0.011	-0.006	25.927	-0.425	-0.425	0.000	0.000	0.000	0.000
130	A	6927	SER	0	0.048	0.015	27.543	0.539	0.539	0.000	0.000	0.000	0.000
131	A	6928	ASP	-1	-0.820	-0.894	24.144	-13.637	-13.637	0.000	0.000	0.000	0.000
132	A	6929	MET	0	-0.024	0.011	26.851	0.041	0.041	0.000	0.000	0.000	0.000
133	A	6930	TYR	0	-0.021	-0.026	26.184	-0.442	-0.442	0.000	0.000	0.000	0.000
134	A	6931	ASP	-1	-0.761	-0.871	29.498	-9.209	-9.209	0.000	0.000	0.000	0.000
135	A	6932	PRO	0	-0.001	0.008	28.334	-0.153	-0.153	0.000	0.000	0.000	0.000
136	A	6933	LYS	1	0.930	0.961	29.671	8.603	8.603	0.000	0.000	0.000	0.000
137	A	6934	THR	0	-0.041	-0.036	29.896	0.029	0.029	0.000	0.000	0.000	0.000
138	A	6935	LYS	1	0.915	0.968	23.786	12.829	12.829	0.000	0.000	0.000	0.000
139	A	6936	ASN	0	0.054	0.050	29.716	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	6937	VAL	0	-0.003	-0.015	27.853	0.033	0.033	0.000	0.000	0.000	0.000
141	A	6938	THR	0	-0.058	-0.044	31.079	0.122	0.122	0.000	0.000	0.000	0.000
142	A	6939	LYS	1	0.836	0.916	34.360	8.886	8.886	0.000	0.000	0.000	0.000
143	A	6940	GLU	-1	-0.894	-0.942	34.020	-8.930	-8.930	0.000	0.000	0.000	0.000
144	A	6941	ASN	0	0.002	-0.013	28.032	0.309	0.309	0.000	0.000	0.000	0.000
145	A	6942	ASP	-1	-0.751	-0.861	32.097	-8.887	-8.887	0.000	0.000	0.000	0.000
146	A	6943	SER	0	0.009	0.013	33.001	-0.354	-0.354	0.000	0.000	0.000	0.000
147	A	6944	LYS	1	0.786	0.887	31.319	10.255	10.255	0.000	0.000	0.000	0.000
148	A	6945	GLU	-1	-0.876	-0.937	34.634	-7.981	-7.981	0.000	0.000	0.000	0.000
149	A	6946	GLY	0	0.011	0.006	35.917	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	6947	PHE	0	0.082	0.014	30.655	0.127	0.127	0.000	0.000	0.000	0.000
151	A	6948	PHE	0	-0.018	-0.005	28.912	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	6949	THR	0	0.045	0.024	34.560	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	6950	TYR	0	-0.003	-0.003	36.770	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	6951	ILE	0	0.009	0.005	32.067	0.050	0.050	0.000	0.000	0.000	0.000
155	A	6952	CYS	0	-0.035	-0.022	35.145	-0.078	-0.078	0.000	0.000	0.000	0.000
156	A	6953	GLY	0	0.023	0.027	36.632	0.120	0.120	0.000	0.000	0.000	0.000
157	A	6954	PHE	0	0.023	-0.003	36.480	0.085	0.085	0.000	0.000	0.000	0.000
158	A	6955	ILE	0	-0.003	-0.008	32.400	0.008	0.008	0.000	0.000	0.000	0.000
159	A	6956	GLN	0	-0.044	-0.032	36.648	0.179	0.179	0.000	0.000	0.000	0.000
160	A	6957	GLN	0	-0.017	-0.002	39.704	0.216	0.216	0.000	0.000	0.000	0.000
161	A	6958	LYS	1	0.816	0.900	39.725	7.422	7.422	0.000	0.000	0.000	0.000
162	A	6959	LEU	0	0.003	0.021	33.284	-0.086	-0.086	0.000	0.000	0.000	0.000
163	A	6960	ALA	0	-0.035	-0.018	37.257	0.239	0.239	0.000	0.000	0.000	0.000
164	A	6961	LEU	0	0.029	0.020	36.698	-0.254	-0.254	0.000	0.000	0.000	0.000
165	A	6962	GLY	0	-0.011	-0.009	34.657	0.100	0.100	0.000	0.000	0.000	0.000
166	A	6963	GLY	0	0.018	0.013	33.122	-0.295	-0.295	0.000	0.000	0.000	0.000
167	A	6964	SER	0	-0.026	-0.015	28.311	0.049	0.049	0.000	0.000	0.000	0.000
168	A	6965	VAL	0	0.002	0.002	28.310	0.248	0.248	0.000	0.000	0.000	0.000
169	A	6966	ALA	0	0.017	0.001	23.944	-0.481	-0.481	0.000	0.000	0.000	0.000
170	A	6967	ILE	0	0.002	0.002	25.862	0.190	0.190	0.000	0.000	0.000	0.000
171	A	6968	LYS	1	0.775	0.899	22.964	12.693	12.693	0.000	0.000	0.000	0.000
172	A	6969	ILE	0	-0.013	-0.004	23.162	0.615	0.615	0.000	0.000	0.000	0.000
173	A	6970	THR	0	0.006	-0.010	22.780	-0.501	-0.501	0.000	0.000	0.000	0.000
174	A	6971	GLU	-1	-0.808	-0.924	23.355	-12.304	-12.304	0.000	0.000	0.000	0.000
175	A	6972	HIS	0	-0.012	0.026	24.718	0.598	0.598	0.000	0.000	0.000	0.000
176	A	6973	SER	0	0.011	0.019	27.228	0.617	0.617	0.000	0.000	0.000	0.000
177	A	6974	TRP	0	-0.018	-0.014	27.400	-0.486	-0.486	0.000	0.000	0.000	0.000
178	A	6975	ASN	0	0.063	0.021	29.186	0.312	0.312	0.000	0.000	0.000	0.000
179	A	6976	ALA	0	0.037	0.008	31.320	-0.275	-0.275	0.000	0.000	0.000	0.000
180	A	6977	ASP	-1	-0.855	-0.934	33.329	-8.580	-8.580	0.000	0.000	0.000	0.000
181	A	6978	LEU	0	0.003	-0.001	28.965	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	6979	TYR	0	0.013	0.006	24.597	-0.205	-0.205	0.000	0.000	0.000	0.000
183	A	6980	LYS	1	0.939	0.979	30.457	8.193	8.193	0.000	0.000	0.000	0.000
184	A	6981	LEU	0	-0.016	-0.010	33.555	0.080	0.080	0.000	0.000	0.000	0.000
185	A	6982	MET	0	-0.005	0.007	27.674	-0.153	-0.153	0.000	0.000	0.000	0.000
186	A	6983	GLY	0	0.057	0.026	30.505	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	6984	HIS	0	-0.014	-0.008	32.673	0.348	0.348	0.000	0.000	0.000	0.000
188	A	6985	PHE	0	-0.040	-0.006	30.231	0.159	0.159	0.000	0.000	0.000	0.000
189	A	6986	ALA	0	-0.034	-0.013	30.799	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	6987	TRP	0	-0.029	-0.020	20.637	-0.159	-0.159	0.000	0.000	0.000	0.000
191	A	6988	TRP	0	0.040	0.020	24.602	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	6989	THR	0	-0.036	-0.021	19.865	-0.292	-0.292	0.000	0.000	0.000	0.000
193	A	6990	ALA	0	0.072	0.055	20.698	0.390	0.390	0.000	0.000	0.000	0.000
194	A	6991	PHE	0	-0.037	-0.022	14.600	-0.734	-0.734	0.000	0.000	0.000	0.000
195	A	6992	VAL	0	0.029	0.024	13.382	0.844	0.844	0.000	0.000	0.000	0.000
196	A	6993	THR	0	0.023	0.013	13.619	-1.394	-1.394	0.000	0.000	0.000	0.000
197	A	6994	ASN	0	0.015	-0.008	8.074	0.764	0.764	0.000	0.000	0.000	0.000
198	A	6995	VAL	0	-0.031	-0.023	10.183	-1.335	-1.335	0.000	0.000	0.000	0.000
199	A	6996	ASN	0	-0.023	-0.035	12.411	0.542	0.542	0.000	0.000	0.000	0.000
200	A	6997	ALA	0	0.019	0.012	10.545	1.056	1.056	0.000	0.000	0.000	0.000
201	A	6998	SER	0	-0.020	-0.010	12.551	0.166	0.166	0.000	0.000	0.000	0.000
202	A	6999	SER	0	0.012	0.021	14.499	1.591	1.591	0.000	0.000	0.000	0.000
203	A	7000	SER	0	0.056	0.018	17.082	-0.588	-0.588	0.000	0.000	0.000	0.000
204	A	7001	GLU	-1	-0.817	-0.885	18.891	-14.782	-14.782	0.000	0.000	0.000	0.000
205	A	7002	ALA	0	0.000	0.004	18.159	-1.130	-1.130	0.000	0.000	0.000	0.000
206	A	7003	PHE	0	0.008	0.003	19.608	0.745	0.745	0.000	0.000	0.000	0.000
207	A	7004	LEU	0	-0.007	-0.003	21.625	-0.523	-0.523	0.000	0.000	0.000	0.000
208	A	7005	ILE	0	-0.018	-0.013	20.632	0.307	0.307	0.000	0.000	0.000	0.000
209	A	7006	GLY	0	0.052	0.029	24.600	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	7007	CYS	0	-0.056	-0.042	26.106	0.022	0.022	0.000	0.000	0.000	0.000
211	A	7008	ASN	0	-0.037	-0.036	28.209	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	7009	TYR	0	0.046	0.033	31.816	0.129	0.129	0.000	0.000	0.000	0.000
213	A	7010	LEU	0	-0.002	-0.021	34.409	0.207	0.207	0.000	0.000	0.000	0.000
214	A	7011	GLY	0	-0.009	0.000	37.267	0.234	0.234	0.000	0.000	0.000	0.000
215	A	7012	LYS	1	0.942	0.982	38.894	7.946	7.946	0.000	0.000	0.000	0.000
216	A	7013	PRO	0	-0.022	0.004	36.874	-0.218	-0.218	0.000	0.000	0.000	0.000
217	A	7014	ARG	1	0.908	0.955	31.643	10.174	10.174	0.000	0.000	0.000	0.000
218	A	7015	GLU	-1	-0.940	-0.964	30.148	-10.730	-10.730	0.000	0.000	0.000	0.000
219	A	7016	GLN	0	-0.021	-0.017	34.991	0.053	0.053	0.000	0.000	0.000	0.000
220	A	7017	ILE	0	0.002	0.011	29.577	-0.072	-0.072	0.000	0.000	0.000	0.000
221	A	7018	ASP	-1	-0.806	-0.902	33.360	-9.037	-9.037	0.000	0.000	0.000	0.000
222	A	7019	GLY	0	0.034	0.004	31.565	-0.339	-0.339	0.000	0.000	0.000	0.000
223	A	7020	TYR	0	0.012	-0.022	30.892	-0.347	-0.347	0.000	0.000	0.000	0.000
224	A	7021	VAL	0	-0.013	0.007	30.170	-0.313	-0.313	0.000	0.000	0.000	0.000
225	A	7022	MET	0	-0.033	0.010	26.797	-0.649	-0.649	0.000	0.000	0.000	0.000
226	A	7023	HIS	1	0.831	0.910	25.477	11.305	11.305	0.000	0.000	0.000	0.000
227	A	7024	ALA	0	0.031	0.017	25.670	-0.495	-0.495	0.000	0.000	0.000	0.000
228	A	7025	ASN	0	-0.012	-0.027	24.895	-0.377	-0.377	0.000	0.000	0.000	0.000
229	A	7026	TYR	0	-0.045	-0.038	19.235	-1.044	-1.044	0.000	0.000	0.000	0.000
230	A	7027	ILE	0	0.002	0.002	20.824	-0.867	-0.867	0.000	0.000	0.000	0.000
231	A	7028	PHE	0	0.054	0.035	21.045	-0.685	-0.685	0.000	0.000	0.000	0.000
232	A	7029	TRP	0	-0.012	-0.002	14.528	-0.456	-0.456	0.000	0.000	0.000	0.000
233	A	7030	ARG	1	0.805	0.894	14.579	18.154	18.154	0.000	0.000	0.000	0.000
234	A	7031	ASN	0	0.040	0.014	16.398	-1.228	-1.228	0.000	0.000	0.000	0.000
235	A	7032	THR	0	-0.041	-0.028	16.946	-0.421	-0.421	0.000	0.000	0.000	0.000
236	A	7033	ASN	0	-0.074	-0.034	13.282	0.094	0.094	0.000	0.000	0.000	0.000
237	A	7034	PRO	0	0.043	0.023	10.047	-0.457	-0.457	0.000	0.000	0.000	0.000
238	A	7035	ILE	0	-0.012	0.007	8.835	-2.930	-2.930	0.000	0.000	0.000	0.000
240	A	7037	LEU	0	-0.001	0.013	6.237	-0.562	-0.562	0.000	0.000	0.000	0.000
241	A	7038	SER	0	-0.083	-0.071	5.414	-4.910	-4.910	0.000	0.000	0.000	0.000
242	A	7039	SER	0	0.059	0.003	7.426	2.417	2.417	0.000	0.000	0.000	0.000
244	A	7041	SER	0	0.022	0.002	8.833	1.689	1.689	0.000	0.000	0.000	0.000
245	A	7042	LEU	0	-0.018	-0.001	11.237	2.058	2.058	0.000	0.000	0.000	0.000
246	A	7043	PHE	0	-0.036	-0.014	11.417	1.648	1.648	0.000	0.000	0.000	0.000
247	A	7044	ASP	-1	-0.860	-0.886	14.236	-17.386	-17.386	0.000	0.000	0.000	0.000
248	A	7045	MET	0	0.011	0.001	15.682	-0.317	-0.317	0.000	0.000	0.000	0.000
249	A	7046	SER	0	-0.065	-0.053	18.585	1.066	1.066	0.000	0.000	0.000	0.000
250	A	7047	LYS	1	0.900	0.934	18.340	16.926	16.926	0.000	0.000	0.000	0.000
251	A	7048	PHE	0	-0.007	0.007	19.197	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	7049	PRO	0	0.028	0.021	21.110	0.005	0.005	0.000	0.000	0.000	0.000
253	A	7050	LEU	0	0.000	0.021	24.803	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	7051	LYS	1	0.921	0.950	23.747	13.299	13.299	0.000	0.000	0.000	0.000
255	A	7052	LEU	0	0.044	0.008	28.253	0.031	0.031	0.000	0.000	0.000	0.000
256	A	7053	ARG	1	0.851	0.931	28.402	10.869	10.869	0.000	0.000	0.000	0.000
257	A	7054	GLY	0	0.023	0.029	32.676	0.200	0.200	0.000	0.000	0.000	0.000
258	A	7055	THR	0	-0.058	-0.024	34.043	0.129	0.129	0.000	0.000	0.000	0.000
259	A	7056	ALA	0	0.035	0.016	36.409	0.131	0.131	0.000	0.000	0.000	0.000
260	A	7057	VAL	0	0.021	0.005	39.589	-0.119	-0.119	0.000	0.000	0.000	0.000
261	A	7058	MET	0	-0.038	-0.019	41.605	0.218	0.218	0.000	0.000	0.000	0.000
262	A	7059	SER	0	-0.001	-0.022	44.193	-0.134	-0.134	0.000	0.000	0.000	0.000
263	A	7060	LEU	0	-0.024	-0.022	44.459	0.136	0.136	0.000	0.000	0.000	0.000
264	A	7061	LYS	1	0.971	0.984	47.037	6.012	6.012	0.000	0.000	0.000	0.000
265	A	7062	GLU	-1	-0.838	-0.931	46.454	-6.872	-6.872	0.000	0.000	0.000	0.000
266	A	7063	GLY	0	-0.002	-0.001	47.768	-0.068	-0.068	0.000	0.000	0.000	0.000
267	A	7064	GLN	0	-0.039	-0.027	48.550	0.169	0.169	0.000	0.000	0.000	0.000
268	A	7065	ILE	0	-0.012	0.007	42.557	-0.101	-0.101	0.000	0.000	0.000	0.000
269	A	7066	ASN	0	0.038	0.025	44.977	-0.174	-0.174	0.000	0.000	0.000	0.000
270	A	7067	ASP	-1	-0.816	-0.928	41.964	-7.622	-7.622	0.000	0.000	0.000	0.000
271	A	7068	MET	0	-0.057	-0.011	40.816	-0.301	-0.301	0.000	0.000	0.000	0.000
272	A	7069	ILE	0	0.034	0.003	40.643	-0.225	-0.225	0.000	0.000	0.000	0.000
273	A	7070	LEU	0	0.051	0.019	38.769	-0.245	-0.245	0.000	0.000	0.000	0.000
274	A	7071	SER	0	-0.010	0.016	36.745	-0.458	-0.458	0.000	0.000	0.000	0.000
275	A	7072	LEU	0	-0.034	-0.023	35.796	-0.309	-0.309	0.000	0.000	0.000	0.000
276	A	7073	LEU	0	0.017	0.007	35.414	-0.265	-0.265	0.000	0.000	0.000	0.000
277	A	7074	SER	0	-0.005	-0.031	32.876	-0.330	-0.330	0.000	0.000	0.000	0.000
278	A	7075	LYS	1	0.852	0.939	31.006	9.045	9.045	0.000	0.000	0.000	0.000
279	A	7076	GLY	0	0.070	0.043	31.271	-0.210	-0.210	0.000	0.000	0.000	0.000
280	A	7077	ARG	1	0.874	0.924	32.351	8.769	8.769	0.000	0.000	0.000	0.000
281	A	7078	LEU	0	-0.048	-0.021	35.328	0.235	0.235	0.000	0.000	0.000	0.000
282	A	7079	ILE	0	0.029	0.019	34.927	-0.246	-0.246	0.000	0.000	0.000	0.000
283	A	7080	ILE	0	-0.043	-0.015	38.492	0.237	0.237	0.000	0.000	0.000	0.000
284	A	7081	ARG	1	0.778	0.841	38.423	8.028	8.028	0.000	0.000	0.000	0.000
285	A	7082	GLU	-1	-0.801	-0.869	43.131	-6.609	-6.609	0.000	0.000	0.000	0.000
286	A	7083	ASN	0	0.018	0.002	42.971	-0.333	-0.333	0.000	0.000	0.000	0.000
287	A	7084	ASN	0	-0.016	0.002	45.191	0.053	0.053	0.000	0.000	0.000	0.000
288	A	7085	ARG	1	0.992	0.992	45.782	6.194	6.194	0.000	0.000	0.000	0.000
289	A	7086	VAL	0	0.003	0.010	41.246	0.044	0.044	0.000	0.000	0.000	0.000
290	A	7087	VAL	0	-0.033	-0.021	44.452	0.120	0.120	0.000	0.000	0.000	0.000
291	A	7088	ILE	0	0.000	-0.004	41.059	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	7089	SER	0	-0.025	-0.006	44.322	0.189	0.189	0.000	0.000	0.000	0.000
293	A	7090	SER	0	0.013	-0.011	43.354	-0.151	-0.151	0.000	0.000	0.000	0.000
294	A	7091	ASP	-1	-0.853	-0.917	45.281	-6.578	-6.578	0.000	0.000	0.000	0.000
295	A	7092	VAL	0	-0.014	-0.010	47.458	-0.085	-0.085	0.000	0.000	0.000	0.000
296	A	7093	LEU	0	-0.028	-0.010	49.387	0.134	0.134	0.000	0.000	0.000	0.000
297	A	7094	VAL	0	-0.013	-0.009	51.326	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	7095	ASN	0	-0.061	-0.040	52.129	0.029	0.029	0.000	0.000	0.000	0.000
299	A	7096	ASN	-1	-0.918	-0.941	56.043	-5.621	-5.621	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6798:ALA)