FMO DATABASE

FMODB ID: N3M1Q

Calculation Name: 2O2K-A-Xray308

Preferred Name: Methionine synthase

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O2K

Chain ID: A

ChEMBL ID: CHEMBL2150844

UniProt ID: Q99707

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5277363.886122
FMO2-HF: Nuclear repulsion	5143199.912989
FMO2-HF: Total energy	-134163.973133
FMO2-MP2: Total energy	-134559.642431

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:925:ACE )

Summations of interaction energy for fragment #1(A:925:ACE )

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.
1.674	2.92	-0.003	-0.642	-0.601	-0.001

Interaction energy analysis for fragmet #1(A:925:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.014

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	927	ARG	1	0.919	0.970	3.699	0.724	1.970	-0.003	-0.642	-0.601	-0.001
4	A	928	ARG	1	0.861	0.920	5.820	0.539	0.539	0.000	0.000	0.000	0.000
5	A	929	TYR	0	0.013	0.001	6.879	0.193	0.193	0.000	0.000	0.000	0.000
6	A	930	LEU	0	0.029	0.032	11.364	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	931	PRO	0	0.034	0.016	14.986	0.037	0.037	0.000	0.000	0.000	0.000
8	A	932	LEU	0	0.039	0.014	16.563	0.013	0.013	0.000	0.000	0.000	0.000
9	A	933	SER	0	-0.022	-0.020	19.041	0.005	0.005	0.000	0.000	0.000	0.000
10	A	934	GLN	0	-0.001	-0.011	19.043	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	935	ALA	0	0.025	0.016	18.242	0.005	0.005	0.000	0.000	0.000	0.000
12	A	936	ARG	1	0.779	0.861	20.259	0.050	0.050	0.000	0.000	0.000	0.000
13	A	937	LYS	1	0.913	0.983	23.703	0.103	0.103	0.000	0.000	0.000	0.000
14	A	938	SER	0	-0.066	-0.041	22.057	0.004	0.004	0.000	0.000	0.000	0.000
15	A	939	GLY	0	0.083	0.053	23.811	0.002	0.002	0.000	0.000	0.000	0.000
16	A	940	PHE	0	-0.039	-0.036	25.137	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	941	GLN	0	-0.023	-0.014	27.475	0.006	0.006	0.000	0.000	0.000	0.000
18	A	942	MET	0	-0.049	-0.008	30.853	0.001	0.001	0.000	0.000	0.000	0.000
19	A	943	ASP	-1	-0.890	-0.937	34.000	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	944	TRP	0	0.054	0.002	33.866	0.002	0.002	0.000	0.000	0.000	0.000
21	A	945	LEU	0	-0.023	-0.001	38.551	0.002	0.002	0.000	0.000	0.000	0.000
22	A	946	SER	0	-0.033	-0.013	40.502	0.001	0.001	0.000	0.000	0.000	0.000
23	A	947	GLU	-1	-0.934	-0.962	38.364	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	948	PRO	0	-0.045	-0.009	41.416	0.000	0.000	0.000	0.000	0.000	0.000
25	A	949	HIS	0	0.012	-0.012	42.833	0.000	0.000	0.000	0.000	0.000	0.000
26	A	950	PRO	0	-0.005	0.009	40.789	0.001	0.001	0.000	0.000	0.000	0.000
27	A	951	VAL	0	0.008	0.011	43.314	0.000	0.000	0.000	0.000	0.000	0.000
28	A	952	LYS	1	0.918	0.972	44.942	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	953	PRO	0	-0.022	-0.003	44.386	0.000	0.000	0.000	0.000	0.000	0.000
30	A	954	THR	0	-0.046	-0.037	47.189	0.000	0.000	0.000	0.000	0.000	0.000
31	A	955	PHE	0	-0.024	-0.013	47.163	0.000	0.000	0.000	0.000	0.000	0.000
32	A	956	ILE	0	-0.015	-0.013	45.856	0.000	0.000	0.000	0.000	0.000	0.000
33	A	957	GLY	0	-0.009	0.009	46.073	0.000	0.000	0.000	0.000	0.000	0.000
34	A	958	THR	0	-0.006	-0.022	44.433	0.000	0.000	0.000	0.000	0.000	0.000
35	A	959	GLN	0	-0.028	-0.003	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	960	VAL	0	0.027	0.008	47.416	0.001	0.001	0.000	0.000	0.000	0.000
37	A	961	PHE	0	-0.042	-0.018	46.548	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	962	GLU	-1	-0.810	-0.895	49.099	0.023	0.023	0.000	0.000	0.000	0.000
39	A	963	GLU	-1	-0.916	-0.966	51.515	0.022	0.022	0.000	0.000	0.000	0.000
40	A	964	TYR	0	-0.082	-0.088	48.001	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	965	ASP	-1	-0.891	-0.945	51.078	0.018	0.018	0.000	0.000	0.000	0.000
42	A	966	LEU	0	0.030	-0.006	48.514	0.000	0.000	0.000	0.000	0.000	0.000
43	A	967	GLN	0	-0.017	-0.008	50.427	0.001	0.001	0.000	0.000	0.000	0.000
44	A	968	LYS	1	0.973	1.001	50.238	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	969	LEU	0	-0.024	-0.009	45.859	0.000	0.000	0.000	0.000	0.000	0.000
46	A	970	VAL	0	0.018	0.012	46.877	0.001	0.001	0.000	0.000	0.000	0.000
47	A	971	ASP	-1	-0.940	-0.964	47.749	0.020	0.020	0.000	0.000	0.000	0.000
48	A	972	TYR	0	-0.110	-0.092	44.192	0.000	0.000	0.000	0.000	0.000	0.000
49	A	973	ILE	0	-0.060	-0.007	42.820	0.002	0.002	0.000	0.000	0.000	0.000
50	A	974	ASP	-1	-0.909	-0.953	37.366	0.037	0.037	0.000	0.000	0.000	0.000
51	A	975	TRP	0	0.070	-0.003	40.302	0.003	0.003	0.000	0.000	0.000	0.000
52	A	976	LYS	1	0.918	0.971	34.991	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	977	PRO	0	0.053	0.027	35.386	0.002	0.002	0.000	0.000	0.000	0.000
54	A	978	PHE	0	0.019	0.013	36.986	0.002	0.002	0.000	0.000	0.000	0.000
55	A	979	PHE	0	-0.024	-0.033	40.319	0.001	0.001	0.000	0.000	0.000	0.000
56	A	980	ASP	-1	-0.913	-0.948	34.587	0.055	0.055	0.000	0.000	0.000	0.000
57	A	981	VAL	0	-0.019	-0.003	37.020	0.003	0.003	0.000	0.000	0.000	0.000
58	A	982	TRP	0	-0.005	-0.019	38.178	0.002	0.002	0.000	0.000	0.000	0.000
59	A	983	GLN	0	-0.034	-0.006	37.810	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	984	LEU	0	-0.050	-0.014	33.826	0.001	0.001	0.000	0.000	0.000	0.000
61	A	985	ARG	1	0.899	0.938	37.182	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	986	GLY	0	0.032	0.017	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	987	LYS	1	0.927	0.978	35.882	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	988	TYR	0	-0.081	-0.048	36.635	0.001	0.001	0.000	0.000	0.000	0.000
65	A	989	PRO	0	0.012	0.029	41.794	0.001	0.001	0.000	0.000	0.000	0.000
66	A	990	ASN	0	0.047	0.022	43.721	0.001	0.001	0.000	0.000	0.000	0.000
67	A	991	ARG	1	0.954	0.953	46.363	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	992	GLY	0	0.029	0.011	49.998	0.000	0.000	0.000	0.000	0.000	0.000
69	A	993	PHE	0	0.028	0.029	44.439	0.000	0.000	0.000	0.000	0.000	0.000
70	A	994	PRO	0	0.007	0.011	49.810	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	995	LYS	1	0.935	0.970	51.646	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	996	ILE	0	-0.026	-0.012	50.113	0.000	0.000	0.000	0.000	0.000	0.000
73	A	997	PHE	0	0.042	0.023	44.976	0.000	0.000	0.000	0.000	0.000	0.000
74	A	998	ASN	0	-0.118	-0.054	48.139	0.000	0.000	0.000	0.000	0.000	0.000
75	A	999	ASP	-1	-0.851	-0.916	50.491	0.028	0.028	0.000	0.000	0.000	0.000
76	A	1000	LYS	1	0.917	0.947	46.423	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	1001	THR	0	-0.049	-0.045	44.265	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	1002	VAL	0	0.116	0.067	42.869	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	1003	GLY	0	-0.027	0.007	46.159	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1004	GLY	0	-0.007	-0.018	48.342	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1005	GLU	-1	-0.851	-0.941	44.986	0.038	0.038	0.000	0.000	0.000	0.000
82	A	1006	ALA	0	0.022	0.017	44.972	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1007	ARG	1	0.890	0.940	46.521	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	1008	LYS	1	0.869	0.941	50.059	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	1009	VAL	0	0.034	0.011	44.914	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1010	TYR	0	-0.017	-0.002	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	1011	ASP	-1	-0.807	-0.919	48.787	0.023	0.023	0.000	0.000	0.000	0.000
88	A	1012	ASP	-1	-0.798	-0.875	50.550	0.028	0.028	0.000	0.000	0.000	0.000
89	A	1013	ALA	0	0.024	0.004	47.567	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1014	HIS	0	-0.022	-0.008	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1015	ASN	0	-0.026	-0.009	52.327	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	1016	MET	0	-0.020	0.007	49.623	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1017	LEU	0	0.022	0.006	48.019	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1018	ASN	0	0.021	0.012	51.964	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1019	THR	0	-0.028	-0.008	55.658	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1020	LEU	0	-0.014	-0.016	50.455	0.000	0.000	0.000	0.000	0.000	0.000
97	A	1021	ILE	0	0.010	0.012	50.759	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1022	SER	0	-0.058	-0.027	54.528	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	1023	GLN	0	-0.027	-0.021	57.274	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1024	LYS	1	0.916	0.966	55.269	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	1025	LYS	1	0.917	0.953	53.438	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	1026	LEU	0	0.005	0.015	47.583	0.002	0.002	0.000	0.000	0.000	0.000
103	A	1027	ARG	1	0.907	0.965	49.258	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	1028	ALA	0	0.010	0.017	46.553	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1029	ARG	1	0.818	0.913	46.164	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	1030	GLY	0	0.031	-0.001	44.189	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1031	VAL	0	-0.035	0.000	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	1032	VAL	0	0.004	0.009	42.622	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1033	GLY	0	0.026	0.006	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1034	PHE	0	-0.006	0.008	42.027	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1035	TRP	0	0.065	0.018	40.473	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1036	PRO	0	-0.003	0.003	41.620	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1037	ALA	0	-0.001	-0.005	37.308	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1038	GLN	0	-0.012	-0.016	37.610	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1039	SER	0	0.003	0.015	32.149	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1040	ILE	0	-0.004	-0.013	31.889	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1041	GLN	0	-0.021	-0.019	26.297	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1042	ASP	-1	-0.731	-0.844	23.764	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	1043	ASP	-1	-0.783	-0.867	27.111	0.006	0.006	0.000	0.000	0.000	0.000
120	A	1044	ILE	0	0.023	0.003	29.860	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	1045	HIS	1	0.864	0.940	33.078	0.004	0.004	0.000	0.000	0.000	0.000
122	A	1046	LEU	0	0.060	0.026	36.175	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1047	TYR	0	0.029	0.004	39.098	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1048	ALA	0	0.054	0.017	42.779	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1049	GLU	-1	-0.896	-0.956	46.267	0.004	0.004	0.000	0.000	0.000	0.000
126	A	1050	ALA	0	-0.030	-0.018	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1051	ALA	0	-0.033	-0.001	46.436	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1052	VAL	0	0.003	-0.003	47.146	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1053	PRO	0	0.015	0.003	42.086	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1054	GLN	0	0.001	-0.005	42.342	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1055	ALA	0	-0.055	-0.019	43.803	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1056	ALA	0	-0.046	-0.011	44.666	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1057	GLU	-1	-0.886	-0.943	40.259	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1058	PRO	0	-0.075	-0.034	37.861	0.001	0.001	0.000	0.000	0.000	0.000
135	A	1059	ILE	0	-0.007	0.002	40.471	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1060	ALA	0	-0.013	-0.023	37.122	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1061	THR	0	-0.021	-0.001	31.799	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	1062	PHE	0	0.001	0.012	31.400	0.003	0.003	0.000	0.000	0.000	0.000
139	A	1063	TYR	0	-0.002	0.000	26.899	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1064	GLY	0	0.027	0.022	25.996	0.006	0.006	0.000	0.000	0.000	0.000
141	A	1065	LEU	0	-0.032	-0.022	19.795	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1066	ARG	1	0.715	0.818	20.618	0.032	0.032	0.000	0.000	0.000	0.000
143	A	1067	GLN	0	0.005	0.015	17.689	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	1068	GLN	0	0.039	-0.006	14.153	0.021	0.021	0.000	0.000	0.000	0.000
145	A	1069	ALA	0	-0.055	-0.017	11.744	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	1070	GLU	-1	-0.819	-0.896	11.970	-0.344	-0.344	0.000	0.000	0.000	0.000
147	A	1071	ASN	0	-0.033	-0.031	12.583	0.014	0.014	0.000	0.000	0.000	0.000
148	A	1072	ASP	-1	-0.936	-0.940	14.711	-0.132	-0.132	0.000	0.000	0.000	0.000
149	A	1073	SER	0	0.005	-0.061	17.804	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	1074	ALA	0	0.012	-0.026	21.968	0.013	0.013	0.000	0.000	0.000	0.000
151	A	1075	SER	0	-0.128	-0.079	26.218	0.006	0.006	0.000	0.000	0.000	0.000
152	A	1076	THR	0	-0.019	0.077	20.865	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1077	GLU	-1	-0.893	-0.933	20.052	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	1078	PRO	0	-0.050	-0.021	22.210	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	1079	TYR	0	-0.012	-0.001	16.485	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	1080	TYR	0	-0.006	-0.012	21.527	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1081	CYS	0	-0.003	0.014	22.347	0.005	0.005	0.000	0.000	0.000	0.000
158	A	1082	LEU	0	0.015	0.010	24.823	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	1083	SER	0	0.004	-0.007	27.796	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1084	ASP	-1	-0.755	-0.860	26.549	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	1085	PHE	0	-0.064	-0.050	28.208	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1086	ILE	0	-0.029	-0.002	32.551	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1087	ALA	0	0.011	0.001	34.493	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	1088	PRO	0	0.020	0.017	34.319	0.002	0.002	0.000	0.000	0.000	0.000
165	A	1089	LEU	0	-0.013	-0.004	36.352	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1090	HIS	0	-0.066	-0.055	37.652	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1091	SER	0	-0.014	-0.013	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1092	GLY	0	-0.006	0.005	40.430	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1093	ILE	0	-0.023	0.002	40.749	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1094	ARG	1	0.899	0.950	41.898	0.005	0.005	0.000	0.000	0.000	0.000
171	A	1095	ASP	-1	-0.731	-0.865	38.240	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1096	TYR	0	-0.038	-0.033	40.238	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1097	LEU	0	0.003	0.015	34.578	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1098	GLY	0	0.033	0.002	38.338	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1099	LEU	0	-0.053	-0.012	37.357	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1100	PHE	0	0.015	0.002	36.227	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1101	ALA	0	0.020	0.006	37.971	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1102	VAL	0	-0.025	0.000	39.651	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1103	ALA	0	0.033	0.013	40.258	0.003	0.003	0.000	0.000	0.000	0.000
180	A	1104	CYS	0	-0.016	0.001	42.394	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	1105	PHE	0	0.003	-0.020	43.982	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1106	GLY	0	0.047	0.014	46.521	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1107	VAL	0	0.008	0.006	42.765	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1108	GLU	-1	-0.943	-0.982	40.992	0.046	0.046	0.000	0.000	0.000	0.000
185	A	1109	GLU	-1	-0.877	-0.944	44.753	0.035	0.035	0.000	0.000	0.000	0.000
186	A	1110	LEU	0	-0.034	-0.024	48.463	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1111	SER	0	-0.069	-0.046	44.666	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1112	LYS	1	0.901	0.947	46.786	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	1113	ALA	0	0.021	0.005	47.905	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1114	TYR	0	0.002	-0.014	48.919	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1115	GLU	-1	-0.861	-0.905	44.436	0.046	0.046	0.000	0.000	0.000	0.000
192	A	1116	ASP	-1	-0.917	-0.936	49.130	0.036	0.036	0.000	0.000	0.000	0.000
193	A	1117	ASP	-1	-0.945	-0.968	51.939	0.027	0.027	0.000	0.000	0.000	0.000
194	A	1118	GLY	0	-0.109	-0.046	51.532	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1119	ASP	-1	-0.858	-0.909	51.219	0.033	0.033	0.000	0.000	0.000	0.000
196	A	1120	ASP	-1	-0.861	-0.957	45.799	0.044	0.044	0.000	0.000	0.000	0.000
197	A	1121	TYR	0	-0.107	-0.075	46.274	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1122	SER	0	-0.013	-0.046	47.095	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1123	SER	0	-0.033	-0.005	44.954	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1124	ILE	0	-0.034	-0.024	41.519	0.002	0.002	0.000	0.000	0.000	0.000
201	A	1125	MET	0	-0.042	0.003	43.156	0.001	0.001	0.000	0.000	0.000	0.000
202	A	1126	VAL	0	0.039	0.001	45.159	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1127	LYS	1	0.940	0.986	39.283	-0.049	-0.049	0.000	0.000	0.000	0.000
204	A	1128	ALA	0	-0.015	-0.010	40.500	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1129	LEU	0	-0.010	-0.018	41.576	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1130	GLY	0	0.024	0.011	43.141	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1131	ASP	-1	-0.867	-0.919	36.985	0.050	0.050	0.000	0.000	0.000	0.000
208	A	1132	ARG	1	0.798	0.887	36.505	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	1133	LEU	0	0.025	0.007	41.484	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1134	ALA	0	0.007	0.011	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1135	GLU	-1	-0.913	-0.967	35.164	0.044	0.044	0.000	0.000	0.000	0.000
212	A	1136	ALA	0	-0.019	0.002	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	1137	PHE	0	-0.014	-0.013	42.617	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1138	ALA	0	-0.003	-0.002	38.185	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	1139	GLU	-1	-0.863	-0.924	38.643	0.024	0.024	0.000	0.000	0.000	0.000
216	A	1140	GLU	-1	-0.788	-0.864	40.995	0.016	0.016	0.000	0.000	0.000	0.000
217	A	1141	LEU	0	0.030	0.016	42.448	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1142	HIS	0	-0.018	-0.002	37.031	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1143	GLU	-1	-0.847	-0.914	41.629	0.013	0.013	0.000	0.000	0.000	0.000
220	A	1144	ARG	1	0.922	0.963	44.294	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	1145	VAL	0	-0.022	-0.008	41.837	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1146	ARG	1	0.851	0.903	40.294	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	1147	ARG	1	0.859	0.947	44.217	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	1148	GLU	-1	-0.925	-0.977	47.921	0.011	0.011	0.000	0.000	0.000	0.000
225	A	1149	LEU	0	-0.036	-0.008	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1150	TRP	0	-0.043	-0.032	39.308	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1151	ALA	0	-0.005	0.004	46.112	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1152	TYR	0	-0.037	-0.046	39.662	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1153	CYS	0	-0.055	-0.035	43.067	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	1154	GLY	0	0.072	0.043	46.404	0.001	0.001	0.000	0.000	0.000	0.000
231	A	1155	SER	0	-0.080	-0.039	49.582	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1156	GLU	-1	-0.833	-0.890	43.674	0.011	0.011	0.000	0.000	0.000	0.000
233	A	1157	GLN	0	-0.009	-0.012	47.860	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1158	LEU	0	-0.018	-0.005	42.544	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1159	ASP	-1	-0.787	-0.886	45.154	0.016	0.016	0.000	0.000	0.000	0.000
236	A	1160	VAL	0	0.089	0.024	43.322	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1161	ALA	0	-0.087	-0.046	42.066	0.002	0.002	0.000	0.000	0.000	0.000
238	A	1162	ASP	-1	-0.771	-0.857	40.656	0.014	0.014	0.000	0.000	0.000	0.000
239	A	1163	LEU	0	-0.049	-0.008	39.940	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1164	ARG	1	0.991	1.002	37.645	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	1165	ARG	1	0.783	0.884	35.914	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	1166	LEU	0	-0.017	0.004	31.922	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1167	ARG	1	0.805	0.885	36.380	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	1168	TYR	0	-0.011	0.006	36.264	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1169	LYS	1	0.928	0.964	37.737	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	1170	GLY	0	0.072	0.066	36.207	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1171	ILE	0	-0.081	-0.034	30.390	0.002	0.002	0.000	0.000	0.000	0.000
248	A	1172	ARG	1	0.862	0.888	33.538	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	1173	PRO	0	-0.026	0.010	28.967	0.004	0.004	0.000	0.000	0.000	0.000
250	A	1174	ALA	0	0.087	0.037	29.946	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	1175	PRO	0	0.005	-0.002	27.671	0.004	0.004	0.000	0.000	0.000	0.000
252	A	1176	GLY	0	-0.022	-0.009	24.773	0.002	0.002	0.000	0.000	0.000	0.000
253	A	1177	TYR	0	-0.026	-0.010	23.993	0.011	0.011	0.000	0.000	0.000	0.000
254	A	1178	PRO	0	0.012	-0.017	20.955	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1179	SER	0	0.011	0.017	21.451	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1180	GLN	0	-0.031	-0.033	23.264	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1181	PRO	0	0.008	0.010	19.400	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1182	ASP	-1	-0.702	-0.808	22.418	0.066	0.066	0.000	0.000	0.000	0.000
259	A	1183	HIS	0	0.110	0.052	24.213	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	1184	THR	0	-0.040	-0.041	26.748	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	1185	GLU	-1	-0.793	-0.888	27.622	0.024	0.024	0.000	0.000	0.000	0.000
262	A	1186	LYS	1	0.835	0.887	29.263	-0.067	-0.067	0.000	0.000	0.000	0.000
263	A	1187	LEU	0	0.024	0.019	31.531	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	1188	THR	0	-0.032	-0.009	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	1189	MET	0	-0.041	-0.008	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1190	TRP	0	-0.011	-0.040	35.368	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1191	ARG	1	0.908	0.966	37.742	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	1192	LEU	0	-0.076	-0.031	38.811	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1193	ALA	0	-0.028	-0.022	40.663	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	1194	ASP	-1	-0.899	-0.937	42.561	0.020	0.020	0.000	0.000	0.000	0.000
271	A	1195	ILE	0	-0.009	-0.005	38.722	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1196	GLU	-1	-0.942	-0.963	41.955	0.032	0.032	0.000	0.000	0.000	0.000
273	A	1197	GLN	0	-0.003	-0.011	43.556	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1198	SER	0	-0.020	0.010	45.964	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1199	THR	0	-0.041	-0.035	43.933	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1200	GLY	0	-0.003	-0.003	45.681	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1201	ILE	0	-0.058	-0.025	39.426	0.002	0.002	0.000	0.000	0.000	0.000
278	A	1202	ARG	1	0.993	1.004	39.578	-0.042	-0.042	0.000	0.000	0.000	0.000
279	A	1203	LEU	0	-0.015	0.000	33.939	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1204	THR	0	-0.064	-0.036	33.943	0.001	0.001	0.000	0.000	0.000	0.000
281	A	1205	GLU	-1	-0.863	-0.941	32.567	0.055	0.055	0.000	0.000	0.000	0.000
282	A	1206	SER	0	-0.078	-0.032	29.245	0.003	0.003	0.000	0.000	0.000	0.000
283	A	1207	LEU	0	0.011	0.005	28.761	0.003	0.003	0.000	0.000	0.000	0.000
284	A	1208	ALA	0	0.000	0.017	31.615	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1209	MET	0	0.010	0.011	32.644	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	1210	ALA	0	-0.023	0.005	35.922	0.002	0.002	0.000	0.000	0.000	0.000
287	A	1211	PRO	0	0.060	0.017	39.119	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	1212	ALA	0	0.000	-0.003	36.652	0.001	0.001	0.000	0.000	0.000	0.000
289	A	1213	SER	0	-0.057	-0.007	36.971	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1214	ALA	0	0.028	0.000	37.528	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	1215	VAL	0	0.014	0.011	34.893	0.003	0.003	0.000	0.000	0.000	0.000
292	A	1216	SER	0	-0.016	-0.016	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	1217	GLY	0	0.027	0.004	33.369	0.003	0.003	0.000	0.000	0.000	0.000
294	A	1218	LEU	0	-0.012	-0.002	31.260	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	1219	TYR	0	-0.029	-0.011	34.407	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1220	PHE	0	0.025	-0.007	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	1221	SER	0	0.040	0.019	35.920	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1222	ASN	0	0.069	0.040	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1223	LEU	0	0.022	0.005	36.200	0.002	0.002	0.000	0.000	0.000	0.000
300	A	1224	LYS	1	0.877	0.947	33.429	0.014	0.014	0.000	0.000	0.000	0.000
301	A	1225	SER	0	-0.075	-0.033	31.765	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1226	LYS	1	0.925	0.958	27.526	0.009	0.009	0.000	0.000	0.000	0.000
303	A	1227	TYR	0	0.059	0.028	27.128	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1228	PHE	0	-0.036	-0.017	21.845	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	1229	ALA	0	0.012	0.003	19.158	0.006	0.006	0.000	0.000	0.000	0.000
306	A	1230	VAL	0	0.024	0.010	17.476	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	1231	GLY	0	-0.019	-0.008	15.447	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	1232	LYS	1	0.937	0.960	8.459	-0.599	-0.599	0.000	0.000	0.000	0.000
309	A	1233	ILE	0	0.017	0.019	12.742	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	1234	SER	0	-0.005	-0.007	11.704	0.010	0.010	0.000	0.000	0.000	0.000
311	A	1235	LYS	1	0.932	0.944	12.538	0.004	0.004	0.000	0.000	0.000	0.000
312	A	1236	ASP	-1	-0.762	-0.880	14.447	-0.101	-0.101	0.000	0.000	0.000	0.000
313	A	1237	GLN	0	0.008	-0.002	16.514	0.017	0.017	0.000	0.000	0.000	0.000
314	A	1238	VAL	0	0.000	0.007	15.830	0.007	0.007	0.000	0.000	0.000	0.000
315	A	1239	GLU	-1	-0.880	-0.940	18.306	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	1240	ASP	-1	-0.837	-0.903	20.456	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	1241	TYR	0	-0.038	-0.054	21.620	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1242	ALA	0	-0.009	-0.004	22.537	0.003	0.003	0.000	0.000	0.000	0.000
319	A	1243	LEU	0	-0.016	-0.007	24.259	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1244	ARG	1	0.728	0.851	23.219	0.005	0.005	0.000	0.000	0.000	0.000
321	A	1245	LYS	1	0.818	0.905	26.253	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	1246	ASN	0	-0.057	-0.010	28.694	0.002	0.002	0.000	0.000	0.000	0.000
323	A	1247	ILE	0	-0.001	0.010	25.308	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1248	SER	0	0.023	0.005	25.080	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	1249	VAL	0	0.072	0.017	18.839	0.003	0.003	0.000	0.000	0.000	0.000
326	A	1250	ALA	0	0.027	0.017	20.399	0.010	0.010	0.000	0.000	0.000	0.000
327	A	1251	GLU	-1	-0.887	-0.935	21.581	0.080	0.080	0.000	0.000	0.000	0.000
328	A	1252	VAL	0	-0.015	-0.012	19.418	0.007	0.007	0.000	0.000	0.000	0.000
329	A	1253	GLU	-1	-0.868	-0.922	16.129	0.124	0.124	0.000	0.000	0.000	0.000
330	A	1254	LYS	1	0.918	0.976	18.324	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	1255	TRP	0	-0.059	-0.046	20.783	0.015	0.015	0.000	0.000	0.000	0.000
332	A	1256	LEU	0	-0.021	-0.008	17.841	0.001	0.001	0.000	0.000	0.000	0.000
333	A	1257	GLY	0	0.056	0.044	16.124	0.016	0.016	0.000	0.000	0.000	0.000
334	A	1258	PRO	0	-0.034	-0.030	14.474	0.040	0.040	0.000	0.000	0.000	0.000
335	A	1259	ILE	0	-0.066	-0.029	13.896	0.035	0.035	0.000	0.000	0.000	0.000
336	A	1260	LEU	0	0.024	0.026	12.276	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	1261	GLY	0	-0.061	-0.037	8.901	0.102	0.102	0.000	0.000	0.000	0.000
338	A	1262	TYR	0	-0.147	-0.103	7.324	-0.072	-0.072	0.000	0.000	0.000	0.000
339	A	1263	ASP	-1	-0.907	-0.944	7.013	1.146	1.146	0.000	0.000	0.000	0.000
340	A	1264	NME	0	-0.016	-0.008	9.350	-0.103	-0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:925:ACE )