FMO DATABASE

FMODB ID: K38N3

Calculation Name: 2O2K-A-Xray372

Preferred Name: Methionine synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2O2K

Chain ID: A

ChEMBL ID: CHEMBL2150844

UniProt ID: Q99707

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5265893.258258
FMO2-HF: Nuclear repulsion	5131900.675126
FMO2-HF: Total energy	-133992.583133
FMO2-MP2: Total energy	-134387.743736

3D Structure

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:926:GLU)

Summations of interaction energy for fragment #1(A:926:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
78.95	80.471	-0.01	-0.624	-0.887	0.004

Interaction energy analysis for fragmet #1(A:926:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.981

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	928	ARG	1	0.818	0.871	3.816	-38.504	-36.983	-0.010	-0.624	-0.887	0.004
4	A	929	TYR	0	-0.023	-0.013	6.341	-0.839	-0.839	0.000	0.000	0.000	0.000
5	A	930	LEU	0	0.051	0.046	9.450	-0.433	-0.433	0.000	0.000	0.000	0.000
6	A	931	PRO	0	0.027	0.013	12.308	-0.854	-0.854	0.000	0.000	0.000	0.000
7	A	932	LEU	0	0.035	0.011	14.439	-0.488	-0.488	0.000	0.000	0.000	0.000
8	A	933	SER	0	-0.021	-0.020	17.505	-0.259	-0.259	0.000	0.000	0.000	0.000
9	A	934	GLN	0	-0.001	-0.010	15.835	0.187	0.187	0.000	0.000	0.000	0.000
10	A	935	ALA	0	0.024	0.016	16.462	-0.238	-0.238	0.000	0.000	0.000	0.000
11	A	936	ARG	1	0.781	0.862	18.266	-13.122	-13.122	0.000	0.000	0.000	0.000
12	A	937	LYS	1	0.913	0.984	21.313	-14.504	-14.504	0.000	0.000	0.000	0.000
13	A	938	SER	0	-0.069	-0.043	19.523	-0.653	-0.653	0.000	0.000	0.000	0.000
14	A	939	GLY	0	0.086	0.054	21.701	0.426	0.426	0.000	0.000	0.000	0.000
15	A	940	PHE	0	-0.046	-0.039	23.361	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	941	GLN	0	-0.020	-0.013	25.753	-0.687	-0.687	0.000	0.000	0.000	0.000
17	A	942	MET	0	-0.050	-0.008	28.915	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	943	ASP	-1	-0.890	-0.938	32.231	8.692	8.692	0.000	0.000	0.000	0.000
19	A	944	TRP	0	0.055	0.003	32.423	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	945	LEU	0	-0.023	-0.002	36.799	-0.228	-0.228	0.000	0.000	0.000	0.000
21	A	946	SER	0	-0.037	-0.015	38.322	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	947	GLU	-1	-0.931	-0.961	36.729	8.664	8.664	0.000	0.000	0.000	0.000
23	A	948	PRO	0	-0.049	-0.011	39.661	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	949	HIS	0	0.014	-0.011	41.450	0.233	0.233	0.000	0.000	0.000	0.000
25	A	950	PRO	0	-0.001	0.011	39.812	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	951	VAL	0	0.002	0.009	42.398	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	952	LYS	1	0.922	0.974	44.423	-6.253	-6.253	0.000	0.000	0.000	0.000
28	A	953	PRO	0	-0.019	-0.002	44.246	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	954	THR	0	-0.055	-0.041	47.023	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	955	PHE	0	-0.026	-0.015	47.502	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	956	ILE	0	-0.009	-0.009	45.894	0.184	0.184	0.000	0.000	0.000	0.000
32	A	957	GLY	0	-0.007	0.011	46.347	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	958	THR	0	-0.002	-0.020	44.994	0.087	0.087	0.000	0.000	0.000	0.000
34	A	959	GLN	0	-0.034	-0.006	47.474	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	960	VAL	0	0.029	0.009	48.001	0.149	0.149	0.000	0.000	0.000	0.000
36	A	961	PHE	0	-0.045	-0.019	47.031	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	962	GLU	-1	-0.812	-0.896	49.920	6.088	6.088	0.000	0.000	0.000	0.000
38	A	963	GLU	-1	-0.917	-0.967	52.315	5.873	5.873	0.000	0.000	0.000	0.000
39	A	964	TYR	0	-0.080	-0.086	48.196	0.002	0.002	0.000	0.000	0.000	0.000
40	A	965	ASP	-1	-0.894	-0.945	51.661	5.826	5.826	0.000	0.000	0.000	0.000
41	A	966	LEU	0	0.036	-0.004	49.132	0.096	0.096	0.000	0.000	0.000	0.000
42	A	967	GLN	0	-0.022	-0.010	50.808	0.154	0.154	0.000	0.000	0.000	0.000
43	A	968	LYS	1	0.971	1.000	50.154	-6.198	-6.198	0.000	0.000	0.000	0.000
44	A	969	LEU	0	-0.019	-0.007	46.302	0.099	0.099	0.000	0.000	0.000	0.000
45	A	970	VAL	0	0.016	0.011	46.911	0.188	0.188	0.000	0.000	0.000	0.000
46	A	971	ASP	-1	-0.943	-0.966	47.606	6.372	6.372	0.000	0.000	0.000	0.000
47	A	972	TYR	0	-0.113	-0.091	43.950	0.062	0.062	0.000	0.000	0.000	0.000
48	A	973	ILE	0	-0.059	-0.007	42.898	0.246	0.246	0.000	0.000	0.000	0.000
49	A	974	ASP	-1	-0.908	-0.953	36.954	8.491	8.491	0.000	0.000	0.000	0.000
50	A	975	TRP	0	0.071	-0.002	40.211	0.141	0.141	0.000	0.000	0.000	0.000
51	A	976	LYS	1	0.917	0.970	34.519	-9.076	-9.076	0.000	0.000	0.000	0.000
52	A	977	PRO	0	0.050	0.026	35.355	0.010	0.010	0.000	0.000	0.000	0.000
53	A	978	PHE	0	0.023	0.014	37.131	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	979	PHE	0	-0.029	-0.034	40.298	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	980	ASP	-1	-0.913	-0.948	34.657	9.039	9.039	0.000	0.000	0.000	0.000
56	A	981	VAL	0	-0.019	-0.003	37.450	0.051	0.051	0.000	0.000	0.000	0.000
57	A	982	TRP	0	-0.001	-0.019	38.789	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	983	GLN	0	-0.037	-0.007	38.267	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	984	LEU	0	-0.049	-0.013	34.630	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	985	ARG	1	0.899	0.938	37.986	-7.652	-7.652	0.000	0.000	0.000	0.000
61	A	986	GLY	0	0.031	0.017	40.975	-0.139	-0.139	0.000	0.000	0.000	0.000
62	A	987	LYS	1	0.936	0.982	36.937	-8.606	-8.606	0.000	0.000	0.000	0.000
63	A	988	TYR	0	-0.083	-0.049	37.739	0.037	0.037	0.000	0.000	0.000	0.000
64	A	989	PRO	0	0.009	0.028	42.896	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	990	ASN	0	0.047	0.023	44.925	0.079	0.079	0.000	0.000	0.000	0.000
66	A	991	ARG	1	0.954	0.952	47.513	-5.838	-5.838	0.000	0.000	0.000	0.000
67	A	992	GLY	0	0.028	0.010	51.182	0.013	0.013	0.000	0.000	0.000	0.000
68	A	993	PHE	0	0.029	0.030	45.395	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	994	PRO	0	0.007	0.011	50.635	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	995	LYS	1	0.932	0.968	52.515	-5.773	-5.773	0.000	0.000	0.000	0.000
71	A	996	ILE	0	-0.032	-0.016	50.760	0.007	0.007	0.000	0.000	0.000	0.000
72	A	997	PHE	0	0.054	0.030	45.735	0.046	0.046	0.000	0.000	0.000	0.000
73	A	998	ASN	0	-0.124	-0.057	49.050	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	999	ASP	-1	-0.864	-0.925	51.260	5.921	5.921	0.000	0.000	0.000	0.000
75	A	1000	LYS	1	0.950	0.966	49.034	-6.323	-6.323	0.000	0.000	0.000	0.000
76	A	1001	THR	0	0.004	-0.006	44.092	0.014	0.014	0.000	0.000	0.000	0.000
77	A	1002	VAL	0	0.017	0.010	45.768	0.121	0.121	0.000	0.000	0.000	0.000
78	A	1003	GLY	0	0.038	0.008	46.386	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	1004	GLY	0	-0.020	-0.004	47.218	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	1005	GLU	-1	-0.858	-0.944	45.621	6.910	6.910	0.000	0.000	0.000	0.000
81	A	1006	ALA	0	0.019	0.016	45.037	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	1007	ARG	1	0.888	0.941	46.684	-6.237	-6.237	0.000	0.000	0.000	0.000
83	A	1008	LYS	1	0.861	0.937	50.124	-5.966	-5.966	0.000	0.000	0.000	0.000
84	A	1009	VAL	0	0.034	0.011	45.359	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	1010	TYR	0	-0.014	0.000	46.818	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	1011	ASP	-1	-0.810	-0.921	48.975	5.962	5.962	0.000	0.000	0.000	0.000
87	A	1012	ASP	-1	-0.799	-0.876	51.098	5.937	5.937	0.000	0.000	0.000	0.000
88	A	1013	ALA	0	0.023	0.005	48.003	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	1014	HIS	0	-0.021	-0.008	49.617	-0.121	-0.121	0.000	0.000	0.000	0.000
90	A	1015	ASN	0	-0.026	-0.009	52.629	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	1016	MET	0	-0.021	0.007	50.403	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	1017	LEU	0	0.023	0.006	48.530	-0.051	-0.051	0.000	0.000	0.000	0.000
93	A	1018	ASN	0	0.022	0.012	52.517	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	1019	THR	0	-0.029	-0.008	56.168	-0.123	-0.123	0.000	0.000	0.000	0.000
95	A	1020	LEU	0	-0.014	-0.016	51.257	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	1021	ILE	0	0.010	0.012	51.354	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	1022	SER	0	-0.053	-0.026	55.201	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	1023	GLN	0	-0.029	-0.022	58.154	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	1024	LYS	1	0.915	0.965	56.116	-5.479	-5.479	0.000	0.000	0.000	0.000
100	A	1025	LYS	1	0.914	0.951	54.478	-5.466	-5.466	0.000	0.000	0.000	0.000
101	A	1026	LEU	0	0.006	0.016	48.512	0.100	0.100	0.000	0.000	0.000	0.000
102	A	1027	ARG	1	0.910	0.967	50.198	-5.923	-5.923	0.000	0.000	0.000	0.000
103	A	1028	ALA	0	0.010	0.017	47.263	0.141	0.141	0.000	0.000	0.000	0.000
104	A	1029	ARG	1	0.817	0.912	47.025	-6.315	-6.315	0.000	0.000	0.000	0.000
105	A	1030	GLY	0	0.025	-0.002	44.996	0.183	0.183	0.000	0.000	0.000	0.000
106	A	1031	VAL	0	-0.030	0.001	43.118	-0.176	-0.176	0.000	0.000	0.000	0.000
107	A	1032	VAL	0	0.001	0.008	42.966	0.209	0.209	0.000	0.000	0.000	0.000
108	A	1033	GLY	0	0.028	0.007	42.782	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	1034	PHE	0	-0.007	0.006	42.313	0.246	0.246	0.000	0.000	0.000	0.000
110	A	1035	TRP	0	0.066	0.020	40.875	-0.145	-0.145	0.000	0.000	0.000	0.000
111	A	1036	PRO	0	-0.007	-0.001	41.609	0.173	0.173	0.000	0.000	0.000	0.000
112	A	1037	ALA	0	-0.003	-0.003	37.134	0.072	0.072	0.000	0.000	0.000	0.000
113	A	1038	GLN	0	-0.015	-0.019	37.003	-0.325	-0.325	0.000	0.000	0.000	0.000
114	A	1039	SER	0	0.011	0.018	31.393	0.053	0.053	0.000	0.000	0.000	0.000
115	A	1040	ILE	0	0.008	-0.004	31.019	-0.212	-0.212	0.000	0.000	0.000	0.000
116	A	1041	GLN	0	-0.029	-0.024	25.113	0.006	0.006	0.000	0.000	0.000	0.000
117	A	1042	ASP	-1	-0.742	-0.853	23.029	12.756	12.756	0.000	0.000	0.000	0.000
118	A	1043	ASP	-1	-0.765	-0.860	26.499	10.827	10.827	0.000	0.000	0.000	0.000
119	A	1044	ILE	0	0.003	-0.008	29.624	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	1045	HIS	0	0.044	0.052	32.946	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	1046	LEU	0	0.024	0.004	36.111	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	1047	TYR	0	0.037	0.009	38.630	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	1048	ALA	0	0.047	0.013	42.806	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	1049	GLU	-1	-0.896	-0.957	46.429	6.187	6.187	0.000	0.000	0.000	0.000
125	A	1050	ALA	0	-0.040	-0.023	48.553	0.004	0.004	0.000	0.000	0.000	0.000
126	A	1051	ALA	0	-0.030	0.001	46.243	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	1052	VAL	0	-0.006	-0.007	46.292	0.040	0.040	0.000	0.000	0.000	0.000
128	A	1053	PRO	0	0.025	0.009	41.538	0.002	0.002	0.000	0.000	0.000	0.000
129	A	1054	GLN	0	-0.003	-0.007	41.220	0.178	0.178	0.000	0.000	0.000	0.000
130	A	1055	ALA	0	-0.063	-0.024	42.909	0.007	0.007	0.000	0.000	0.000	0.000
131	A	1056	ALA	0	-0.053	-0.015	44.104	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	1057	GLU	-1	-0.892	-0.945	40.359	7.657	7.657	0.000	0.000	0.000	0.000
133	A	1058	PRO	0	-0.046	-0.017	37.745	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	1059	ILE	0	-0.028	-0.012	40.538	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	1060	ALA	0	-0.034	-0.036	37.655	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	1061	THR	0	-0.006	-0.007	32.128	-0.099	-0.099	0.000	0.000	0.000	0.000
137	A	1062	PHE	0	-0.037	-0.013	31.727	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	1063	TYR	0	0.016	0.008	27.303	0.012	0.012	0.000	0.000	0.000	0.000
139	A	1064	GLY	0	0.021	0.018	26.100	0.090	0.090	0.000	0.000	0.000	0.000
140	A	1065	LEU	0	-0.036	-0.024	20.177	0.229	0.229	0.000	0.000	0.000	0.000
141	A	1066	ARG	1	0.714	0.819	19.554	-13.164	-13.164	0.000	0.000	0.000	0.000
142	A	1067	GLN	0	-0.003	0.009	16.876	0.520	0.520	0.000	0.000	0.000	0.000
143	A	1068	GLN	0	0.041	-0.005	13.141	-0.492	-0.492	0.000	0.000	0.000	0.000
144	A	1069	ALA	0	-0.054	-0.015	10.352	1.086	1.086	0.000	0.000	0.000	0.000
145	A	1070	GLU	-1	-0.848	-0.919	9.473	25.363	25.363	0.000	0.000	0.000	0.000
146	A	1071	ASN	0	-0.003	-0.009	9.578	3.527	3.527	0.000	0.000	0.000	0.000
147	A	1072	ASP	-1	-0.856	-0.871	10.513	27.513	27.513	0.000	0.000	0.000	0.000
148	A	1073	SER	0	0.032	-0.029	13.211	-1.256	-1.256	0.000	0.000	0.000	0.000
149	A	1074	ALA	0	-0.046	-0.032	17.498	-0.283	-0.283	0.000	0.000	0.000	0.000
150	A	1075	SER	0	-0.037	-0.041	21.692	-0.855	-0.855	0.000	0.000	0.000	0.000
151	A	1076	THR	0	-0.084	0.014	16.919	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	1077	GLU	-1	-0.899	-0.947	16.219	17.918	17.918	0.000	0.000	0.000	0.000
153	A	1078	PRO	0	-0.047	-0.019	19.486	0.389	0.389	0.000	0.000	0.000	0.000
154	A	1079	TYR	0	-0.017	-0.002	14.513	0.838	0.838	0.000	0.000	0.000	0.000
155	A	1080	TYR	0	-0.008	-0.013	19.914	-0.788	-0.788	0.000	0.000	0.000	0.000
156	A	1081	CYS	0	-0.003	0.020	21.568	0.538	0.538	0.000	0.000	0.000	0.000
157	A	1082	LEU	0	0.011	0.008	24.207	-0.329	-0.329	0.000	0.000	0.000	0.000
158	A	1083	SER	0	0.014	-0.003	27.379	-0.218	-0.218	0.000	0.000	0.000	0.000
159	A	1084	ASP	-1	-0.756	-0.863	25.341	11.813	11.813	0.000	0.000	0.000	0.000
160	A	1085	PHE	0	-0.070	-0.054	27.045	-0.174	-0.174	0.000	0.000	0.000	0.000
161	A	1086	ILE	0	-0.024	0.002	31.696	-0.273	-0.273	0.000	0.000	0.000	0.000
162	A	1087	ALA	0	0.006	-0.001	33.562	0.197	0.197	0.000	0.000	0.000	0.000
163	A	1088	PRO	0	0.016	0.015	32.967	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	1089	LEU	0	0.001	0.004	35.170	-0.275	-0.275	0.000	0.000	0.000	0.000
165	A	1090	HIS	0	-0.070	-0.057	36.152	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	1091	SER	0	-0.018	-0.016	37.089	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	1092	GLY	0	-0.008	0.003	38.877	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	1093	ILE	0	-0.028	-0.001	39.296	-0.192	-0.192	0.000	0.000	0.000	0.000
169	A	1094	ARG	1	0.898	0.951	40.867	-6.762	-6.762	0.000	0.000	0.000	0.000
170	A	1095	ASP	-1	-0.738	-0.869	37.442	8.336	8.336	0.000	0.000	0.000	0.000
171	A	1096	TYR	0	-0.037	-0.033	39.749	-0.276	-0.276	0.000	0.000	0.000	0.000
172	A	1097	LEU	0	0.009	0.019	34.603	0.204	0.204	0.000	0.000	0.000	0.000
173	A	1098	GLY	0	0.030	0.001	38.396	-0.249	-0.249	0.000	0.000	0.000	0.000
174	A	1099	LEU	0	-0.049	-0.011	37.768	0.298	0.298	0.000	0.000	0.000	0.000
175	A	1100	PHE	0	0.009	-0.001	36.572	-0.242	-0.242	0.000	0.000	0.000	0.000
176	A	1101	ALA	0	0.030	0.010	38.635	0.256	0.256	0.000	0.000	0.000	0.000
177	A	1102	VAL	0	-0.037	-0.005	40.415	-0.230	-0.230	0.000	0.000	0.000	0.000
178	A	1103	ALA	0	0.044	0.016	41.091	0.199	0.199	0.000	0.000	0.000	0.000
179	A	1104	CYS	0	-0.026	-0.002	43.286	-0.223	-0.223	0.000	0.000	0.000	0.000
180	A	1105	PHE	0	0.009	-0.018	45.010	0.066	0.066	0.000	0.000	0.000	0.000
181	A	1106	GLY	0	0.044	0.013	47.610	-0.092	-0.092	0.000	0.000	0.000	0.000
182	A	1107	VAL	0	0.009	0.006	43.788	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	1108	GLU	-1	-0.940	-0.981	42.357	7.241	7.241	0.000	0.000	0.000	0.000
184	A	1109	GLU	-1	-0.879	-0.945	46.081	6.413	6.413	0.000	0.000	0.000	0.000
185	A	1110	LEU	0	-0.036	-0.025	49.745	-0.110	-0.110	0.000	0.000	0.000	0.000
186	A	1111	SER	0	-0.065	-0.044	45.924	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	1112	LYS	1	0.899	0.945	48.114	-6.269	-6.269	0.000	0.000	0.000	0.000
188	A	1113	ALA	0	0.019	0.004	49.332	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	1114	TYR	0	0.004	-0.013	50.014	-0.113	-0.113	0.000	0.000	0.000	0.000
190	A	1115	GLU	-1	-0.860	-0.905	45.768	6.787	6.787	0.000	0.000	0.000	0.000
191	A	1116	ASP	-1	-0.918	-0.937	50.480	5.960	5.960	0.000	0.000	0.000	0.000
192	A	1117	ASP	-1	-0.946	-0.969	53.413	5.376	5.376	0.000	0.000	0.000	0.000
193	A	1118	GLY	0	-0.111	-0.047	52.861	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	1119	ASP	-1	-0.857	-0.909	52.298	6.079	6.079	0.000	0.000	0.000	0.000
195	A	1120	ASP	-1	-0.860	-0.956	46.909	6.674	6.674	0.000	0.000	0.000	0.000
196	A	1121	TYR	0	-0.108	-0.075	47.296	0.210	0.210	0.000	0.000	0.000	0.000
197	A	1122	SER	0	-0.014	-0.046	47.951	0.133	0.133	0.000	0.000	0.000	0.000
198	A	1123	SER	0	-0.031	-0.005	46.195	0.087	0.087	0.000	0.000	0.000	0.000
199	A	1124	ILE	0	-0.038	-0.025	42.371	0.166	0.166	0.000	0.000	0.000	0.000
200	A	1125	MET	0	-0.038	0.005	43.994	0.189	0.189	0.000	0.000	0.000	0.000
201	A	1126	VAL	0	0.032	-0.001	45.896	0.080	0.080	0.000	0.000	0.000	0.000
202	A	1127	LYS	1	0.946	0.987	40.399	-7.332	-7.332	0.000	0.000	0.000	0.000
203	A	1128	ALA	0	-0.014	-0.010	41.213	0.143	0.143	0.000	0.000	0.000	0.000
204	A	1129	LEU	0	-0.009	-0.017	42.202	0.099	0.099	0.000	0.000	0.000	0.000
205	A	1130	GLY	0	0.021	0.011	43.999	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	1131	ASP	-1	-0.865	-0.919	37.599	8.463	8.463	0.000	0.000	0.000	0.000
207	A	1132	ARG	1	0.800	0.887	36.912	-8.129	-8.129	0.000	0.000	0.000	0.000
208	A	1133	LEU	0	0.022	0.006	41.937	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	1134	ALA	0	0.010	0.012	40.406	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	1135	GLU	-1	-0.920	-0.969	35.656	8.815	8.815	0.000	0.000	0.000	0.000
211	A	1136	ALA	0	-0.011	0.004	39.702	0.043	0.043	0.000	0.000	0.000	0.000
212	A	1137	PHE	0	-0.019	-0.015	42.799	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	1138	ALA	0	-0.004	-0.002	38.513	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	1139	GLU	-1	-0.863	-0.925	38.216	8.373	8.373	0.000	0.000	0.000	0.000
215	A	1140	GLU	-1	-0.790	-0.864	40.862	6.627	6.627	0.000	0.000	0.000	0.000
216	A	1141	LEU	0	0.034	0.018	42.876	-0.089	-0.089	0.000	0.000	0.000	0.000
217	A	1142	HIS	0	-0.014	-0.001	36.472	0.044	0.044	0.000	0.000	0.000	0.000
218	A	1143	GLU	-1	-0.852	-0.916	41.449	7.006	7.006	0.000	0.000	0.000	0.000
219	A	1144	ARG	1	0.921	0.962	43.770	-6.434	-6.434	0.000	0.000	0.000	0.000
220	A	1145	VAL	0	-0.018	-0.005	41.774	-0.113	-0.113	0.000	0.000	0.000	0.000
221	A	1146	ARG	1	0.852	0.902	39.464	-7.877	-7.877	0.000	0.000	0.000	0.000
222	A	1147	ARG	1	0.856	0.944	43.558	-6.627	-6.627	0.000	0.000	0.000	0.000
223	A	1148	GLU	-1	-0.931	-0.978	47.161	6.195	6.195	0.000	0.000	0.000	0.000
224	A	1149	LEU	0	-0.036	-0.008	46.473	-0.054	-0.054	0.000	0.000	0.000	0.000
225	A	1150	TRP	0	-0.036	-0.029	39.092	0.024	0.024	0.000	0.000	0.000	0.000
226	A	1151	ALA	0	-0.006	0.002	45.789	-0.059	-0.059	0.000	0.000	0.000	0.000
227	A	1152	TYR	0	-0.035	-0.045	38.761	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	1153	CYS	0	-0.057	-0.035	41.746	0.104	0.104	0.000	0.000	0.000	0.000
229	A	1154	GLY	0	0.073	0.043	45.206	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	1155	SER	0	-0.082	-0.040	48.221	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	1156	GLU	-1	-0.830	-0.890	42.490	7.534	7.534	0.000	0.000	0.000	0.000
232	A	1157	GLN	0	-0.013	-0.015	46.465	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	1158	LEU	0	-0.017	-0.003	41.069	0.052	0.052	0.000	0.000	0.000	0.000
234	A	1159	ASP	-1	-0.778	-0.880	43.673	7.273	7.273	0.000	0.000	0.000	0.000
235	A	1160	VAL	0	0.086	0.022	42.540	0.207	0.207	0.000	0.000	0.000	0.000
236	A	1161	ALA	0	-0.092	-0.049	40.913	0.217	0.217	0.000	0.000	0.000	0.000
237	A	1162	ASP	-1	-0.832	-0.914	39.313	8.117	8.117	0.000	0.000	0.000	0.000
238	A	1163	LEU	0	-0.062	-0.017	38.502	0.289	0.289	0.000	0.000	0.000	0.000
239	A	1164	ARG	1	0.997	1.007	36.738	-7.675	-7.675	0.000	0.000	0.000	0.000
240	A	1165	ARG	1	0.748	0.869	34.543	-7.758	-7.758	0.000	0.000	0.000	0.000
241	A	1166	LEU	0	0.009	0.011	30.845	0.270	0.270	0.000	0.000	0.000	0.000
242	A	1167	ARG	1	0.841	0.933	34.900	-8.687	-8.687	0.000	0.000	0.000	0.000
243	A	1168	TYR	0	0.034	0.028	35.624	-0.134	-0.134	0.000	0.000	0.000	0.000
244	A	1169	LYS	1	0.921	0.962	36.076	-8.292	-8.292	0.000	0.000	0.000	0.000
245	A	1170	GLY	0	0.076	0.068	35.225	-0.242	-0.242	0.000	0.000	0.000	0.000
246	A	1171	ILE	0	-0.089	-0.038	29.898	0.104	0.104	0.000	0.000	0.000	0.000
247	A	1172	ARG	1	0.865	0.889	33.224	-8.800	-8.800	0.000	0.000	0.000	0.000
248	A	1173	PRO	0	-0.028	0.010	29.206	0.068	0.068	0.000	0.000	0.000	0.000
249	A	1174	ALA	0	0.086	0.038	30.353	-0.211	-0.211	0.000	0.000	0.000	0.000
250	A	1175	PRO	0	0.011	0.001	28.366	0.396	0.396	0.000	0.000	0.000	0.000
251	A	1176	GLY	0	-0.022	-0.009	25.779	-0.253	-0.253	0.000	0.000	0.000	0.000
252	A	1177	TYR	0	-0.028	-0.011	24.865	0.426	0.426	0.000	0.000	0.000	0.000
253	A	1178	PRO	0	0.011	-0.018	21.101	0.196	0.196	0.000	0.000	0.000	0.000
254	A	1179	SER	0	0.004	0.013	21.685	0.562	0.562	0.000	0.000	0.000	0.000
255	A	1180	GLN	0	-0.020	-0.027	23.651	0.368	0.368	0.000	0.000	0.000	0.000
256	A	1181	PRO	0	0.000	0.005	20.062	-0.436	-0.436	0.000	0.000	0.000	0.000
257	A	1182	ASP	-1	-0.700	-0.805	23.235	10.990	10.990	0.000	0.000	0.000	0.000
258	A	1183	HIS	0	0.103	0.050	25.197	-0.795	-0.795	0.000	0.000	0.000	0.000
259	A	1184	THR	0	-0.040	-0.042	27.903	-0.485	-0.485	0.000	0.000	0.000	0.000
260	A	1185	GLU	-1	-0.790	-0.885	28.435	9.644	9.644	0.000	0.000	0.000	0.000
261	A	1186	LYS	1	0.835	0.887	30.497	-9.985	-9.985	0.000	0.000	0.000	0.000
262	A	1187	LEU	0	0.018	0.015	32.806	-0.315	-0.315	0.000	0.000	0.000	0.000
263	A	1188	THR	0	-0.027	-0.006	33.607	-0.343	-0.343	0.000	0.000	0.000	0.000
264	A	1189	MET	0	-0.038	-0.005	34.685	-0.113	-0.113	0.000	0.000	0.000	0.000
265	A	1190	TRP	0	-0.017	-0.044	36.320	-0.093	-0.093	0.000	0.000	0.000	0.000
266	A	1191	ARG	1	0.907	0.964	38.465	-7.852	-7.852	0.000	0.000	0.000	0.000
267	A	1192	LEU	0	-0.064	-0.025	39.314	-0.177	-0.177	0.000	0.000	0.000	0.000
268	A	1193	ALA	0	-0.029	-0.022	41.443	-0.160	-0.160	0.000	0.000	0.000	0.000
269	A	1194	ASP	-1	-0.903	-0.939	43.309	6.439	6.439	0.000	0.000	0.000	0.000
270	A	1195	ILE	0	-0.010	-0.005	39.643	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	1196	GLU	-1	-0.944	-0.965	43.228	6.877	6.877	0.000	0.000	0.000	0.000
272	A	1197	GLN	0	-0.003	-0.012	44.763	-0.223	-0.223	0.000	0.000	0.000	0.000
273	A	1198	SER	0	-0.018	0.011	46.908	-0.176	-0.176	0.000	0.000	0.000	0.000
274	A	1199	THR	0	-0.040	-0.034	44.992	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	1200	GLY	0	-0.008	-0.004	46.945	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	1201	ILE	0	-0.057	-0.025	40.638	0.076	0.076	0.000	0.000	0.000	0.000
277	A	1202	ARG	1	0.989	1.003	41.282	-7.175	-7.175	0.000	0.000	0.000	0.000
278	A	1203	LEU	0	-0.012	0.001	35.237	0.180	0.180	0.000	0.000	0.000	0.000
279	A	1204	THR	0	-0.067	-0.038	35.599	-0.081	-0.081	0.000	0.000	0.000	0.000
280	A	1205	GLU	-1	-0.865	-0.943	34.475	8.337	8.337	0.000	0.000	0.000	0.000
281	A	1206	SER	0	-0.076	-0.032	31.027	0.238	0.238	0.000	0.000	0.000	0.000
282	A	1207	LEU	0	0.013	0.008	30.213	0.311	0.311	0.000	0.000	0.000	0.000
283	A	1208	ALA	0	-0.001	0.016	32.991	0.115	0.115	0.000	0.000	0.000	0.000
284	A	1209	MET	0	0.011	0.011	34.098	-0.212	-0.212	0.000	0.000	0.000	0.000
285	A	1210	ALA	0	-0.021	0.006	37.231	0.030	0.030	0.000	0.000	0.000	0.000
286	A	1211	PRO	0	0.057	0.017	40.513	-0.098	-0.098	0.000	0.000	0.000	0.000
287	A	1212	ALA	0	-0.003	-0.004	37.866	0.123	0.123	0.000	0.000	0.000	0.000
288	A	1213	SER	0	-0.058	-0.008	38.028	0.144	0.144	0.000	0.000	0.000	0.000
289	A	1214	ALA	0	0.030	0.000	38.531	-0.235	-0.235	0.000	0.000	0.000	0.000
290	A	1215	VAL	0	0.009	0.010	35.456	0.236	0.236	0.000	0.000	0.000	0.000
291	A	1216	SER	0	-0.014	-0.014	35.192	-0.156	-0.156	0.000	0.000	0.000	0.000
292	A	1217	GLY	0	0.027	0.003	33.912	0.277	0.277	0.000	0.000	0.000	0.000
293	A	1218	LEU	0	-0.003	0.003	31.558	-0.283	-0.283	0.000	0.000	0.000	0.000
294	A	1219	TYR	0	-0.036	-0.015	34.577	0.115	0.115	0.000	0.000	0.000	0.000
295	A	1220	PHE	0	0.030	-0.003	31.345	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	1221	SER	0	0.037	0.017	35.549	0.085	0.085	0.000	0.000	0.000	0.000
297	A	1222	ASN	0	0.073	0.042	34.321	0.053	0.053	0.000	0.000	0.000	0.000
298	A	1223	LEU	0	0.023	0.004	34.966	0.223	0.223	0.000	0.000	0.000	0.000
299	A	1224	LYS	1	0.873	0.945	31.548	-8.985	-8.985	0.000	0.000	0.000	0.000
300	A	1225	SER	0	-0.069	-0.030	30.478	0.390	0.390	0.000	0.000	0.000	0.000
301	A	1226	LYS	1	0.910	0.953	25.648	-11.857	-11.857	0.000	0.000	0.000	0.000
302	A	1227	TYR	0	0.065	0.030	26.450	0.145	0.145	0.000	0.000	0.000	0.000
303	A	1228	PHE	0	-0.041	-0.019	21.136	0.228	0.228	0.000	0.000	0.000	0.000
304	A	1229	ALA	0	0.011	0.004	18.696	-0.346	-0.346	0.000	0.000	0.000	0.000
305	A	1230	VAL	0	0.030	0.013	17.577	0.588	0.588	0.000	0.000	0.000	0.000
306	A	1231	GLY	0	-0.025	-0.011	15.236	0.848	0.848	0.000	0.000	0.000	0.000
307	A	1232	LYS	1	0.929	0.954	9.632	-25.231	-25.231	0.000	0.000	0.000	0.000
308	A	1233	ILE	0	0.019	0.022	13.065	0.519	0.519	0.000	0.000	0.000	0.000
309	A	1234	SER	0	0.010	0.001	11.269	1.448	1.448	0.000	0.000	0.000	0.000
310	A	1235	LYS	1	0.925	0.942	12.773	-16.222	-16.222	0.000	0.000	0.000	0.000
311	A	1236	ASP	-1	-0.758	-0.880	14.604	16.728	16.728	0.000	0.000	0.000	0.000
312	A	1237	GLN	0	0.011	-0.001	16.191	-1.844	-1.844	0.000	0.000	0.000	0.000
313	A	1238	VAL	0	-0.003	0.006	16.751	-0.837	-0.837	0.000	0.000	0.000	0.000
314	A	1239	GLU	-1	-0.886	-0.944	18.697	13.467	13.467	0.000	0.000	0.000	0.000
315	A	1240	ASP	-1	-0.837	-0.904	20.545	11.465	11.465	0.000	0.000	0.000	0.000
316	A	1241	TYR	0	-0.035	-0.051	21.881	-0.563	-0.563	0.000	0.000	0.000	0.000
317	A	1242	ALA	0	-0.006	-0.003	23.203	-0.473	-0.473	0.000	0.000	0.000	0.000
318	A	1243	LEU	0	-0.029	-0.014	24.601	-0.516	-0.516	0.000	0.000	0.000	0.000
319	A	1244	ARG	1	0.728	0.851	23.080	-12.067	-12.067	0.000	0.000	0.000	0.000
320	A	1245	LYS	1	0.830	0.911	27.147	-10.658	-10.658	0.000	0.000	0.000	0.000
321	A	1246	ASN	0	-0.064	-0.013	29.404	-0.174	-0.174	0.000	0.000	0.000	0.000
322	A	1247	ILE	0	-0.001	0.010	26.404	-0.230	-0.230	0.000	0.000	0.000	0.000
323	A	1248	SER	0	0.020	0.005	26.584	0.366	0.366	0.000	0.000	0.000	0.000
324	A	1249	VAL	0	0.071	0.016	20.120	0.089	0.089	0.000	0.000	0.000	0.000
325	A	1250	ALA	0	0.023	0.015	21.880	0.351	0.351	0.000	0.000	0.000	0.000
326	A	1251	GLU	-1	-0.887	-0.935	23.293	10.384	10.384	0.000	0.000	0.000	0.000
327	A	1252	VAL	0	-0.010	-0.010	20.564	0.091	0.091	0.000	0.000	0.000	0.000
328	A	1253	GLU	-1	-0.867	-0.922	17.671	15.183	15.183	0.000	0.000	0.000	0.000
329	A	1254	LYS	1	0.912	0.974	20.078	-9.953	-9.953	0.000	0.000	0.000	0.000
330	A	1255	TRP	0	-0.057	-0.045	22.552	0.180	0.180	0.000	0.000	0.000	0.000
331	A	1256	LEU	0	-0.021	-0.006	18.938	0.093	0.093	0.000	0.000	0.000	0.000
332	A	1257	GLY	0	0.057	0.043	17.847	0.825	0.825	0.000	0.000	0.000	0.000
333	A	1258	PRO	0	-0.034	-0.030	16.144	0.971	0.971	0.000	0.000	0.000	0.000
334	A	1259	ILE	0	-0.070	-0.031	14.884	1.087	1.087	0.000	0.000	0.000	0.000
335	A	1260	LEU	0	0.023	0.025	13.724	0.588	0.588	0.000	0.000	0.000	0.000
336	A	1261	GLY	0	-0.065	-0.042	9.844	0.908	0.908	0.000	0.000	0.000	0.000
337	A	1262	TYR	0	-0.128	-0.088	8.286	2.708	2.708	0.000	0.000	0.000	0.000
338	A	1263	ASP	-1	-0.934	-0.959	9.152	22.914	22.914	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:926:GLU)