FMO DATABASE

FMODB ID: 4367N

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	OptHSide
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	-5268474.946848
FMO2-HF: Nuclear repulsion	5134481.2048
FMO2-HF: Total energy	-133993.742048
FMO2-MP2: Total energy	-134388.996708

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.
81.372	82.893	-0.011	-0.622	-0.889	0.003

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 : -0.949 / q_NPA : -0.982

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	0.799	0.868	3.816	-36.436	-34.915	-0.011	-0.622	-0.889	0.003
4	A	929	TYR	0	-0.029	-0.019	6.351	-2.110	-2.110	0.000	0.000	0.000	0.000
5	A	930	LEU	0	0.040	0.040	9.458	-0.380	-0.380	0.000	0.000	0.000	0.000
6	A	931	PRO	0	0.036	0.013	12.271	-0.788	-0.788	0.000	0.000	0.000	0.000
7	A	932	LEU	0	0.031	0.011	14.446	-0.498	-0.498	0.000	0.000	0.000	0.000
8	A	933	SER	0	-0.013	-0.016	17.510	-0.255	-0.255	0.000	0.000	0.000	0.000
9	A	934	GLN	0	-0.004	-0.014	15.818	0.140	0.140	0.000	0.000	0.000	0.000
10	A	935	ALA	0	0.024	0.014	16.434	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	936	ARG	1	0.727	0.814	18.277	-13.015	-13.015	0.000	0.000	0.000	0.000
12	A	937	LYS	1	0.906	0.973	21.066	-14.393	-14.393	0.000	0.000	0.000	0.000
13	A	938	SER	0	-0.062	-0.031	19.233	-0.589	-0.589	0.000	0.000	0.000	0.000
14	A	939	GLY	0	0.089	0.058	21.701	0.398	0.398	0.000	0.000	0.000	0.000
15	A	940	PHE	0	-0.021	-0.024	23.361	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	941	GLN	0	-0.028	-0.021	25.602	-0.666	-0.666	0.000	0.000	0.000	0.000
17	A	942	MET	0	-0.049	0.000	28.806	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	943	ASP	-1	-0.847	-0.909	32.065	8.547	8.547	0.000	0.000	0.000	0.000
19	A	944	TRP	0	0.045	-0.002	32.397	-0.317	-0.317	0.000	0.000	0.000	0.000
20	A	945	LEU	0	-0.021	0.003	36.799	-0.222	-0.222	0.000	0.000	0.000	0.000
21	A	946	SER	0	-0.044	-0.040	37.981	-0.323	-0.323	0.000	0.000	0.000	0.000
22	A	947	GLU	-1	-0.859	-0.912	36.374	8.606	8.606	0.000	0.000	0.000	0.000
23	A	948	PRO	0	-0.043	-0.009	39.533	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	949	HIS	0	0.012	-0.012	41.313	0.224	0.224	0.000	0.000	0.000	0.000
25	A	950	PRO	0	0.002	0.011	39.710	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	951	VAL	0	-0.004	0.005	42.299	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	952	LYS	1	0.846	0.919	44.358	-6.184	-6.184	0.000	0.000	0.000	0.000
28	A	953	PRO	0	-0.030	-0.006	44.182	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	954	THR	0	-0.055	-0.045	46.987	-0.133	-0.133	0.000	0.000	0.000	0.000
30	A	955	PHE	0	-0.028	-0.016	47.500	-0.152	-0.152	0.000	0.000	0.000	0.000
31	A	956	ILE	0	-0.014	-0.011	45.727	0.180	0.180	0.000	0.000	0.000	0.000
32	A	957	GLY	0	-0.011	0.012	46.344	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	958	THR	0	0.006	-0.019	44.903	0.090	0.090	0.000	0.000	0.000	0.000
34	A	959	GLN	0	-0.042	-0.009	47.474	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	960	VAL	0	0.034	0.011	47.980	0.144	0.144	0.000	0.000	0.000	0.000
36	A	961	PHE	0	-0.047	-0.019	46.637	-0.139	-0.139	0.000	0.000	0.000	0.000
37	A	962	GLU	-1	-0.765	-0.864	49.842	6.030	6.030	0.000	0.000	0.000	0.000
38	A	963	GLU	-1	-0.821	-0.899	52.252	5.763	5.763	0.000	0.000	0.000	0.000
39	A	964	TYR	0	-0.047	-0.057	48.275	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	965	ASP	-1	-0.893	-0.941	51.584	5.813	5.813	0.000	0.000	0.000	0.000
41	A	966	LEU	0	0.027	-0.005	49.060	0.097	0.097	0.000	0.000	0.000	0.000
42	A	967	GLN	0	-0.004	-0.005	50.733	0.171	0.171	0.000	0.000	0.000	0.000
43	A	968	LYS	1	0.892	0.948	49.856	-6.276	-6.276	0.000	0.000	0.000	0.000
44	A	969	LEU	0	-0.019	-0.006	46.189	0.101	0.101	0.000	0.000	0.000	0.000
45	A	970	VAL	0	0.016	0.010	46.980	0.186	0.186	0.000	0.000	0.000	0.000
46	A	971	ASP	-1	-0.937	-0.962	47.674	6.350	6.350	0.000	0.000	0.000	0.000
47	A	972	TYR	0	-0.112	-0.094	44.024	0.060	0.060	0.000	0.000	0.000	0.000
48	A	973	ILE	0	-0.046	0.000	42.952	0.243	0.243	0.000	0.000	0.000	0.000
49	A	974	ASP	-1	-0.887	-0.954	37.119	8.386	8.386	0.000	0.000	0.000	0.000
50	A	975	TRP	0	0.061	0.004	40.299	0.134	0.134	0.000	0.000	0.000	0.000
51	A	976	LYS	1	0.813	0.912	34.843	-8.911	-8.911	0.000	0.000	0.000	0.000
52	A	977	PRO	0	0.049	0.027	35.278	0.005	0.005	0.000	0.000	0.000	0.000
53	A	978	PHE	0	0.033	0.019	37.175	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	979	PHE	0	-0.024	-0.029	40.325	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	980	ASP	-1	-0.835	-0.912	35.236	8.968	8.968	0.000	0.000	0.000	0.000
56	A	981	VAL	0	0.011	0.011	37.490	0.057	0.057	0.000	0.000	0.000	0.000
57	A	982	TRP	0	0.000	-0.017	38.731	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	983	GLN	0	-0.048	-0.013	38.287	-0.241	-0.241	0.000	0.000	0.000	0.000
59	A	984	LEU	0	-0.047	-0.013	34.447	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	985	ARG	1	0.899	0.926	37.937	-7.578	-7.578	0.000	0.000	0.000	0.000
61	A	986	GLY	0	0.021	0.014	40.926	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	987	LYS	1	0.897	0.961	36.746	-8.627	-8.627	0.000	0.000	0.000	0.000
63	A	988	TYR	0	-0.052	-0.033	37.481	0.053	0.053	0.000	0.000	0.000	0.000
64	A	989	PRO	0	0.009	0.029	42.856	0.000	0.000	0.000	0.000	0.000	0.000
65	A	990	ASN	0	0.006	0.004	44.924	0.109	0.109	0.000	0.000	0.000	0.000
66	A	991	ARG	1	0.958	0.956	47.469	-5.829	-5.829	0.000	0.000	0.000	0.000
67	A	992	GLY	0	0.023	0.007	51.139	0.012	0.012	0.000	0.000	0.000	0.000
68	A	993	PHE	0	0.026	0.028	45.163	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	994	PRO	0	0.000	0.008	50.624	-0.123	-0.123	0.000	0.000	0.000	0.000
70	A	995	LYS	1	0.887	0.931	52.467	-5.769	-5.769	0.000	0.000	0.000	0.000
71	A	996	ILE	0	-0.029	-0.012	50.748	0.007	0.007	0.000	0.000	0.000	0.000
72	A	997	PHE	0	0.040	0.023	45.663	0.048	0.048	0.000	0.000	0.000	0.000
73	A	998	ASN	0	-0.093	-0.041	49.008	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	999	ASP	-1	-0.833	-0.900	51.282	5.879	5.879	0.000	0.000	0.000	0.000
75	A	1000	LYS	1	0.959	0.972	49.164	-6.304	-6.304	0.000	0.000	0.000	0.000
76	A	1001	THR	0	-0.002	-0.005	43.940	0.006	0.006	0.000	0.000	0.000	0.000
77	A	1002	VAL	0	0.010	0.007	45.757	0.111	0.111	0.000	0.000	0.000	0.000
78	A	1003	GLY	0	0.045	0.012	46.458	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	1004	GLY	0	-0.022	-0.003	47.299	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	1005	GLU	-1	-0.867	-0.948	45.731	6.938	6.938	0.000	0.000	0.000	0.000
81	A	1006	ALA	0	0.022	0.017	45.167	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	1007	ARG	1	0.870	0.920	46.803	-6.228	-6.228	0.000	0.000	0.000	0.000
83	A	1008	LYS	1	0.857	0.917	50.234	-5.978	-5.978	0.000	0.000	0.000	0.000
84	A	1009	VAL	0	0.031	0.009	45.342	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	1010	TYR	0	-0.015	0.002	46.693	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	1011	ASP	-1	-0.798	-0.905	49.068	5.966	5.966	0.000	0.000	0.000	0.000
87	A	1012	ASP	-1	-0.797	-0.853	51.086	5.909	5.909	0.000	0.000	0.000	0.000
88	A	1013	ALA	0	0.022	0.010	48.066	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	1014	HIS	0	-0.005	-0.001	49.843	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	1015	ASN	0	-0.038	-0.016	52.608	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	1016	MET	0	-0.015	0.017	50.375	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	1017	LEU	0	0.038	0.016	48.555	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	1018	ASN	0	0.026	0.009	52.448	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	1019	THR	0	-0.027	0.002	56.099	-0.122	-0.122	0.000	0.000	0.000	0.000
95	A	1020	LEU	0	-0.011	-0.016	51.212	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	1021	ILE	0	0.006	0.008	51.186	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	1022	SER	0	-0.053	-0.042	55.129	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	1023	GLN	0	-0.046	-0.028	58.096	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	1024	LYS	1	0.823	0.907	56.017	-5.537	-5.537	0.000	0.000	0.000	0.000
100	A	1025	LYS	1	0.901	0.948	54.454	-5.438	-5.438	0.000	0.000	0.000	0.000
101	A	1026	LEU	0	0.005	0.019	48.409	0.102	0.102	0.000	0.000	0.000	0.000
102	A	1027	ARG	1	0.868	0.935	50.141	-5.925	-5.925	0.000	0.000	0.000	0.000
103	A	1028	ALA	0	0.011	0.016	47.200	0.134	0.134	0.000	0.000	0.000	0.000
104	A	1029	ARG	1	0.812	0.901	46.954	-6.262	-6.262	0.000	0.000	0.000	0.000
105	A	1030	GLY	0	0.021	-0.008	44.920	0.180	0.180	0.000	0.000	0.000	0.000
106	A	1031	VAL	0	-0.033	-0.002	43.110	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	1032	VAL	0	0.013	0.011	43.065	0.204	0.204	0.000	0.000	0.000	0.000
108	A	1033	GLY	0	0.023	0.009	42.781	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	1034	PHE	0	-0.014	0.001	42.313	0.243	0.243	0.000	0.000	0.000	0.000
110	A	1035	TRP	0	0.068	0.021	41.106	-0.144	-0.144	0.000	0.000	0.000	0.000
111	A	1036	PRO	0	-0.003	0.001	41.609	0.166	0.166	0.000	0.000	0.000	0.000
112	A	1037	ALA	0	-0.014	-0.007	37.173	0.073	0.073	0.000	0.000	0.000	0.000
113	A	1038	GLN	0	-0.033	-0.030	37.017	-0.293	-0.293	0.000	0.000	0.000	0.000
114	A	1039	SER	0	0.004	0.002	31.404	0.057	0.057	0.000	0.000	0.000	0.000
115	A	1040	ILE	0	-0.003	-0.009	31.184	-0.193	-0.193	0.000	0.000	0.000	0.000
116	A	1041	GLN	0	-0.022	-0.025	25.115	0.063	0.063	0.000	0.000	0.000	0.000
117	A	1042	ASP	-1	-0.722	-0.825	23.056	12.593	12.593	0.000	0.000	0.000	0.000
118	A	1043	ASP	-1	-0.766	-0.840	26.501	10.767	10.767	0.000	0.000	0.000	0.000
119	A	1044	ILE	0	-0.002	-0.009	29.624	-0.151	-0.151	0.000	0.000	0.000	0.000
120	A	1045	HIS	0	0.043	0.042	32.946	-0.177	-0.177	0.000	0.000	0.000	0.000
121	A	1046	LEU	0	0.029	0.008	36.110	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	1047	TYR	0	0.038	0.007	38.747	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	1048	ALA	0	0.044	0.013	42.805	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	1049	GLU	-1	-0.806	-0.900	46.427	6.195	6.195	0.000	0.000	0.000	0.000
125	A	1050	ALA	0	-0.032	-0.020	48.553	0.002	0.002	0.000	0.000	0.000	0.000
126	A	1051	ALA	0	-0.026	0.005	46.228	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	1052	VAL	0	0.001	-0.009	46.322	0.040	0.040	0.000	0.000	0.000	0.000
128	A	1053	PRO	0	0.023	0.008	41.485	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	1054	GLN	0	0.000	-0.001	41.310	0.176	0.176	0.000	0.000	0.000	0.000
130	A	1055	ALA	0	-0.063	-0.025	42.912	0.007	0.007	0.000	0.000	0.000	0.000
131	A	1056	ALA	0	-0.055	-0.017	44.091	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	1057	GLU	-1	-0.879	-0.938	40.596	7.600	7.600	0.000	0.000	0.000	0.000
133	A	1058	PRO	0	-0.043	-0.014	37.710	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	1059	ILE	0	-0.035	-0.016	40.535	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	1060	ALA	0	-0.028	-0.024	37.694	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	1061	THR	0	-0.006	0.004	32.115	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	1062	PHE	0	-0.031	-0.013	31.755	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	1063	TYR	0	0.010	-0.002	27.340	0.010	0.010	0.000	0.000	0.000	0.000
139	A	1064	GLY	0	0.024	0.017	26.100	0.088	0.088	0.000	0.000	0.000	0.000
140	A	1065	LEU	0	-0.033	-0.017	20.348	0.227	0.227	0.000	0.000	0.000	0.000
141	A	1066	ARG	1	0.725	0.811	19.583	-12.948	-12.948	0.000	0.000	0.000	0.000
142	A	1067	GLN	0	-0.001	0.016	16.835	0.408	0.408	0.000	0.000	0.000	0.000
143	A	1068	GLN	0	0.032	-0.006	13.120	-0.489	-0.489	0.000	0.000	0.000	0.000
144	A	1069	ALA	0	-0.054	-0.016	10.375	1.060	1.060	0.000	0.000	0.000	0.000
145	A	1070	GLU	-1	-0.835	-0.912	9.220	25.230	25.230	0.000	0.000	0.000	0.000
146	A	1071	ASN	0	-0.020	-0.010	9.397	3.478	3.478	0.000	0.000	0.000	0.000
147	A	1072	ASP	-1	-0.850	-0.878	10.811	26.366	26.366	0.000	0.000	0.000	0.000
148	A	1073	SER	0	0.020	0.006	13.285	-1.219	-1.219	0.000	0.000	0.000	0.000
149	A	1074	ALA	0	-0.043	-0.035	17.640	-0.266	-0.266	0.000	0.000	0.000	0.000
150	A	1075	SER	0	-0.025	-0.039	21.795	-0.816	-0.816	0.000	0.000	0.000	0.000
151	A	1076	THR	0	-0.072	-0.001	17.232	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	1077	GLU	-1	-0.904	-0.956	16.180	17.231	17.231	0.000	0.000	0.000	0.000
153	A	1078	PRO	0	-0.049	-0.020	19.272	0.363	0.363	0.000	0.000	0.000	0.000
154	A	1079	TYR	0	-0.024	-0.007	14.411	0.774	0.774	0.000	0.000	0.000	0.000
155	A	1080	TYR	0	-0.008	-0.007	19.825	-0.766	-0.766	0.000	0.000	0.000	0.000
156	A	1081	CYS	0	-0.018	0.011	21.568	0.540	0.540	0.000	0.000	0.000	0.000
157	A	1082	LEU	0	0.016	0.011	24.207	-0.323	-0.323	0.000	0.000	0.000	0.000
158	A	1083	SER	0	0.021	-0.001	27.384	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	1084	ASP	-1	-0.759	-0.859	25.260	11.746	11.746	0.000	0.000	0.000	0.000
160	A	1085	PHE	0	-0.062	-0.049	26.984	-0.181	-0.181	0.000	0.000	0.000	0.000
161	A	1086	ILE	0	-0.023	0.003	31.657	-0.267	-0.267	0.000	0.000	0.000	0.000
162	A	1087	ALA	0	0.016	0.013	33.562	0.203	0.203	0.000	0.000	0.000	0.000
163	A	1088	PRO	0	0.014	0.014	32.872	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	1089	LEU	0	0.008	0.018	35.177	-0.272	-0.272	0.000	0.000	0.000	0.000
165	A	1090	HIS	0	-0.065	-0.057	35.857	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	1091	SER	0	-0.021	-0.024	37.113	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	1092	GLY	0	-0.015	-0.002	38.886	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	1093	ILE	0	-0.028	-0.002	39.486	-0.190	-0.190	0.000	0.000	0.000	0.000
169	A	1094	ARG	1	0.903	0.964	40.873	-6.679	-6.679	0.000	0.000	0.000	0.000
170	A	1095	ASP	-1	-0.745	-0.876	37.429	8.250	8.250	0.000	0.000	0.000	0.000
171	A	1096	TYR	0	-0.026	-0.029	39.751	-0.258	-0.258	0.000	0.000	0.000	0.000
172	A	1097	LEU	0	0.005	0.016	34.632	0.202	0.202	0.000	0.000	0.000	0.000
173	A	1098	GLY	0	0.032	0.005	38.413	-0.244	-0.244	0.000	0.000	0.000	0.000
174	A	1099	LEU	0	-0.055	-0.012	37.729	0.292	0.292	0.000	0.000	0.000	0.000
175	A	1100	PHE	0	0.007	0.001	36.405	-0.244	-0.244	0.000	0.000	0.000	0.000
176	A	1101	ALA	0	0.026	0.010	38.574	0.255	0.255	0.000	0.000	0.000	0.000
177	A	1102	VAL	0	-0.037	-0.008	40.337	-0.231	-0.231	0.000	0.000	0.000	0.000
178	A	1103	ALA	0	0.044	0.016	41.015	0.198	0.198	0.000	0.000	0.000	0.000
179	A	1104	CYS	0	-0.031	-0.005	43.212	-0.224	-0.224	0.000	0.000	0.000	0.000
180	A	1105	PHE	0	0.009	-0.018	44.938	0.073	0.073	0.000	0.000	0.000	0.000
181	A	1106	GLY	0	0.057	0.020	47.539	-0.091	-0.091	0.000	0.000	0.000	0.000
182	A	1107	VAL	0	0.003	0.003	43.715	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	1108	GLU	-1	-0.928	-0.972	42.322	7.255	7.255	0.000	0.000	0.000	0.000
184	A	1109	GLU	-1	-0.866	-0.939	46.018	6.381	6.381	0.000	0.000	0.000	0.000
185	A	1110	LEU	0	-0.018	-0.013	49.678	-0.107	-0.107	0.000	0.000	0.000	0.000
186	A	1111	SER	0	-0.049	-0.032	45.660	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1112	LYS	1	0.872	0.933	48.054	-6.271	-6.271	0.000	0.000	0.000	0.000
188	A	1113	ALA	0	0.020	0.006	49.275	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	1114	TYR	0	0.008	-0.012	50.109	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	1115	GLU	-1	-0.850	-0.896	45.876	6.767	6.767	0.000	0.000	0.000	0.000
191	A	1116	ASP	-1	-0.899	-0.930	50.427	5.975	5.975	0.000	0.000	0.000	0.000
192	A	1117	ASP	-1	-0.955	-0.967	53.361	5.371	5.371	0.000	0.000	0.000	0.000
193	A	1118	GLY	0	-0.091	-0.038	52.813	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	1119	ASP	-1	-0.849	-0.897	52.058	6.097	6.097	0.000	0.000	0.000	0.000
195	A	1120	ASP	-1	-0.808	-0.917	47.008	6.748	6.748	0.000	0.000	0.000	0.000
196	A	1121	TYR	0	-0.110	-0.085	47.242	0.206	0.206	0.000	0.000	0.000	0.000
197	A	1122	SER	0	-0.009	-0.052	47.895	0.129	0.129	0.000	0.000	0.000	0.000
198	A	1123	SER	0	-0.048	-0.033	46.281	0.075	0.075	0.000	0.000	0.000	0.000
199	A	1124	ILE	0	-0.049	-0.030	42.318	0.160	0.160	0.000	0.000	0.000	0.000
200	A	1125	MET	0	-0.039	0.007	43.934	0.189	0.189	0.000	0.000	0.000	0.000
201	A	1126	VAL	0	0.035	-0.001	45.833	0.078	0.078	0.000	0.000	0.000	0.000
202	A	1127	LYS	1	0.920	0.970	40.865	-7.154	-7.154	0.000	0.000	0.000	0.000
203	A	1128	ALA	0	-0.015	-0.007	41.146	0.139	0.139	0.000	0.000	0.000	0.000
204	A	1129	LEU	0	-0.003	-0.010	42.135	0.089	0.089	0.000	0.000	0.000	0.000
205	A	1130	GLY	0	0.021	0.014	43.940	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	1131	ASP	-1	-0.845	-0.910	37.462	8.329	8.329	0.000	0.000	0.000	0.000
207	A	1132	ARG	1	0.787	0.873	36.835	-8.118	-8.118	0.000	0.000	0.000	0.000
208	A	1133	LEU	0	0.009	0.002	41.866	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	1134	ALA	0	0.002	0.007	40.364	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	1135	GLU	-1	-0.898	-0.960	35.215	8.798	8.798	0.000	0.000	0.000	0.000
211	A	1136	ALA	0	-0.021	0.001	39.627	0.040	0.040	0.000	0.000	0.000	0.000
212	A	1137	PHE	0	-0.020	-0.017	42.792	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	1138	ALA	0	-0.003	-0.001	38.421	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	1139	GLU	-1	-0.816	-0.885	38.111	8.319	8.319	0.000	0.000	0.000	0.000
215	A	1140	GLU	-1	-0.758	-0.843	40.901	6.556	6.556	0.000	0.000	0.000	0.000
216	A	1141	LEU	0	0.027	0.013	42.815	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	1142	HIS	0	0.005	0.006	36.500	0.015	0.015	0.000	0.000	0.000	0.000
218	A	1143	GLU	-1	-0.855	-0.918	41.463	6.927	6.927	0.000	0.000	0.000	0.000
219	A	1144	ARG	1	0.899	0.950	43.765	-6.388	-6.388	0.000	0.000	0.000	0.000
220	A	1145	VAL	0	-0.010	0.002	41.693	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	1146	ARG	1	0.871	0.919	39.449	-7.819	-7.819	0.000	0.000	0.000	0.000
222	A	1147	ARG	1	0.835	0.923	43.523	-6.581	-6.581	0.000	0.000	0.000	0.000
223	A	1148	GLU	-1	-0.900	-0.951	47.122	6.145	6.145	0.000	0.000	0.000	0.000
224	A	1149	LEU	0	-0.032	-0.006	46.515	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	1150	TRP	0	-0.030	-0.018	38.899	0.024	0.024	0.000	0.000	0.000	0.000
226	A	1151	ALA	0	-0.004	0.004	45.757	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	1152	TYR	0	-0.020	-0.030	38.687	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	1153	CYS	0	-0.066	-0.041	42.627	0.136	0.136	0.000	0.000	0.000	0.000
229	A	1154	GLY	0	0.064	0.038	45.131	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	1155	SER	0	-0.069	-0.033	48.140	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	1156	GLU	-1	-0.865	-0.910	42.245	7.503	7.503	0.000	0.000	0.000	0.000
232	A	1157	GLN	0	-0.018	-0.022	46.395	-0.103	-0.103	0.000	0.000	0.000	0.000
233	A	1158	LEU	0	-0.018	-0.001	41.028	0.043	0.043	0.000	0.000	0.000	0.000
234	A	1159	ASP	-1	-0.788	-0.889	43.754	7.249	7.249	0.000	0.000	0.000	0.000
235	A	1160	VAL	0	0.082	0.024	42.591	0.196	0.196	0.000	0.000	0.000	0.000
236	A	1161	ALA	0	-0.075	-0.042	40.900	0.219	0.219	0.000	0.000	0.000	0.000
237	A	1162	ASP	-1	-0.771	-0.895	39.297	8.258	8.258	0.000	0.000	0.000	0.000
238	A	1163	LEU	0	-0.052	-0.006	38.467	0.273	0.273	0.000	0.000	0.000	0.000
239	A	1164	ARG	1	0.959	0.986	36.765	-7.575	-7.575	0.000	0.000	0.000	0.000
240	A	1165	ARG	1	0.761	0.876	34.513	-7.744	-7.744	0.000	0.000	0.000	0.000
241	A	1166	LEU	0	-0.008	0.006	30.918	0.255	0.255	0.000	0.000	0.000	0.000
242	A	1167	ARG	1	0.808	0.925	34.839	-8.427	-8.427	0.000	0.000	0.000	0.000
243	A	1168	TYR	0	-0.004	0.008	35.807	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	1169	LYS	1	0.915	0.956	35.880	-8.265	-8.265	0.000	0.000	0.000	0.000
245	A	1170	GLY	0	0.071	0.063	35.156	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	1171	ILE	0	-0.089	-0.037	29.805	0.107	0.107	0.000	0.000	0.000	0.000
247	A	1172	ARG	1	0.853	0.870	33.264	-8.730	-8.730	0.000	0.000	0.000	0.000
248	A	1173	PRO	0	-0.010	0.013	29.091	0.032	0.032	0.000	0.000	0.000	0.000
249	A	1174	ALA	0	0.069	0.036	30.274	-0.216	-0.216	0.000	0.000	0.000	0.000
250	A	1175	PRO	0	0.015	-0.001	28.355	0.394	0.394	0.000	0.000	0.000	0.000
251	A	1176	GLY	0	-0.030	-0.013	25.734	-0.241	-0.241	0.000	0.000	0.000	0.000
252	A	1177	TYR	0	-0.025	-0.009	24.789	0.452	0.452	0.000	0.000	0.000	0.000
253	A	1178	PRO	0	0.017	-0.016	20.965	0.177	0.177	0.000	0.000	0.000	0.000
254	A	1179	SER	0	0.024	0.025	21.604	0.454	0.454	0.000	0.000	0.000	0.000
255	A	1180	GLN	0	-0.034	-0.041	23.625	0.363	0.363	0.000	0.000	0.000	0.000
256	A	1181	PRO	0	-0.007	0.008	20.085	-0.427	-0.427	0.000	0.000	0.000	0.000
257	A	1182	ASP	-1	-0.688	-0.762	23.235	10.947	10.947	0.000	0.000	0.000	0.000
258	A	1183	HIS	0	0.084	0.042	25.197	-0.807	-0.807	0.000	0.000	0.000	0.000
259	A	1184	THR	0	-0.029	-0.042	27.897	-0.468	-0.468	0.000	0.000	0.000	0.000
260	A	1185	GLU	-1	-0.782	-0.875	28.348	9.622	9.622	0.000	0.000	0.000	0.000
261	A	1186	LYS	1	0.857	0.897	30.156	-9.981	-9.981	0.000	0.000	0.000	0.000
262	A	1187	LEU	0	0.011	0.013	32.837	-0.310	-0.310	0.000	0.000	0.000	0.000
263	A	1188	THR	0	-0.031	-0.006	33.693	-0.341	-0.341	0.000	0.000	0.000	0.000
264	A	1189	MET	0	-0.034	-0.005	34.572	-0.116	-0.116	0.000	0.000	0.000	0.000
265	A	1190	TRP	0	0.003	-0.039	36.540	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	1191	ARG	1	0.883	0.948	38.593	-7.809	-7.809	0.000	0.000	0.000	0.000
267	A	1192	LEU	0	-0.064	-0.026	39.362	-0.177	-0.177	0.000	0.000	0.000	0.000
268	A	1193	ALA	0	-0.025	-0.022	41.444	-0.161	-0.161	0.000	0.000	0.000	0.000
269	A	1194	ASP	-1	-0.890	-0.934	43.309	6.434	6.434	0.000	0.000	0.000	0.000
270	A	1195	ILE	0	-0.001	0.010	39.621	-0.125	-0.125	0.000	0.000	0.000	0.000
271	A	1196	GLU	-1	-0.896	-0.946	42.823	6.961	6.961	0.000	0.000	0.000	0.000
272	A	1197	GLN	0	-0.009	-0.012	44.763	-0.224	-0.224	0.000	0.000	0.000	0.000
273	A	1198	SER	0	-0.027	-0.004	46.857	-0.180	-0.180	0.000	0.000	0.000	0.000
274	A	1199	THR	0	-0.058	-0.050	44.977	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	1200	GLY	0	-0.009	-0.001	46.906	-0.032	-0.032	0.000	0.000	0.000	0.000
276	A	1201	ILE	0	-0.066	-0.029	40.604	0.072	0.072	0.000	0.000	0.000	0.000
277	A	1202	ARG	1	0.962	0.998	41.502	-7.140	-7.140	0.000	0.000	0.000	0.000
278	A	1203	LEU	0	-0.014	0.005	35.265	0.189	0.189	0.000	0.000	0.000	0.000
279	A	1204	THR	0	-0.067	-0.042	35.623	-0.070	-0.070	0.000	0.000	0.000	0.000
280	A	1205	GLU	-1	-0.860	-0.940	34.474	8.332	8.332	0.000	0.000	0.000	0.000
281	A	1206	SER	0	-0.076	-0.033	31.001	0.237	0.237	0.000	0.000	0.000	0.000
282	A	1207	LEU	0	0.005	0.002	30.328	0.320	0.320	0.000	0.000	0.000	0.000
283	A	1208	ALA	0	0.005	0.020	32.961	0.118	0.118	0.000	0.000	0.000	0.000
284	A	1209	MET	0	0.012	0.028	34.029	-0.199	-0.199	0.000	0.000	0.000	0.000
285	A	1210	ALA	0	-0.014	0.009	37.160	0.034	0.034	0.000	0.000	0.000	0.000
286	A	1211	PRO	0	0.040	0.009	40.444	-0.103	-0.103	0.000	0.000	0.000	0.000
287	A	1212	ALA	0	0.003	-0.002	37.886	0.131	0.131	0.000	0.000	0.000	0.000
288	A	1213	SER	0	-0.059	-0.011	37.958	0.149	0.149	0.000	0.000	0.000	0.000
289	A	1214	ALA	0	0.028	-0.001	38.460	-0.234	-0.234	0.000	0.000	0.000	0.000
290	A	1215	VAL	0	-0.011	0.000	35.368	0.245	0.245	0.000	0.000	0.000	0.000
291	A	1216	SER	0	-0.018	-0.028	35.296	-0.161	-0.161	0.000	0.000	0.000	0.000
292	A	1217	GLY	0	0.019	-0.004	33.847	0.272	0.272	0.000	0.000	0.000	0.000
293	A	1218	LEU	0	-0.008	-0.001	31.677	-0.281	-0.281	0.000	0.000	0.000	0.000
294	A	1219	TYR	0	-0.024	-0.011	34.523	0.097	0.097	0.000	0.000	0.000	0.000
295	A	1220	PHE	0	0.025	-0.007	31.237	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	1221	SER	0	0.049	0.021	35.515	0.081	0.081	0.000	0.000	0.000	0.000
297	A	1222	ASN	0	0.041	0.026	34.317	0.047	0.047	0.000	0.000	0.000	0.000
298	A	1223	LEU	0	0.034	0.007	34.878	0.215	0.215	0.000	0.000	0.000	0.000
299	A	1224	LYS	1	0.780	0.890	31.476	-8.924	-8.924	0.000	0.000	0.000	0.000
300	A	1225	SER	0	-0.086	-0.037	30.363	0.388	0.388	0.000	0.000	0.000	0.000
301	A	1226	LYS	1	0.898	0.944	25.513	-11.664	-11.664	0.000	0.000	0.000	0.000
302	A	1227	TYR	0	0.077	0.032	26.529	0.169	0.169	0.000	0.000	0.000	0.000
303	A	1228	PHE	0	-0.041	-0.018	20.923	0.197	0.197	0.000	0.000	0.000	0.000
304	A	1229	ALA	0	0.007	0.001	18.746	-0.330	-0.330	0.000	0.000	0.000	0.000
305	A	1230	VAL	0	0.029	0.011	17.699	0.566	0.566	0.000	0.000	0.000	0.000
306	A	1231	GLY	0	-0.021	-0.008	15.210	0.807	0.807	0.000	0.000	0.000	0.000
307	A	1232	LYS	1	0.857	0.915	10.110	-22.991	-22.991	0.000	0.000	0.000	0.000
308	A	1233	ILE	0	0.007	0.015	13.065	0.437	0.437	0.000	0.000	0.000	0.000
309	A	1234	SER	0	0.023	0.005	10.910	1.333	1.333	0.000	0.000	0.000	0.000
310	A	1235	LYS	1	0.902	0.932	12.766	-16.217	-16.217	0.000	0.000	0.000	0.000
311	A	1236	ASP	-1	-0.763	-0.868	14.595	16.681	16.681	0.000	0.000	0.000	0.000
312	A	1237	GLN	0	0.009	-0.010	16.180	-1.643	-1.643	0.000	0.000	0.000	0.000
313	A	1238	VAL	0	-0.009	0.003	16.868	-0.841	-0.841	0.000	0.000	0.000	0.000
314	A	1239	GLU	-1	-0.875	-0.938	18.693	13.563	13.563	0.000	0.000	0.000	0.000
315	A	1240	ASP	-1	-0.800	-0.870	20.537	11.551	11.551	0.000	0.000	0.000	0.000
316	A	1241	TYR	0	-0.007	-0.052	21.873	-0.564	-0.564	0.000	0.000	0.000	0.000
317	A	1242	ALA	0	-0.015	-0.004	23.191	-0.476	-0.476	0.000	0.000	0.000	0.000
318	A	1243	LEU	0	-0.030	-0.015	24.630	-0.506	-0.506	0.000	0.000	0.000	0.000
319	A	1244	ARG	1	0.704	0.817	23.145	-11.992	-11.992	0.000	0.000	0.000	0.000
320	A	1245	LYS	1	0.803	0.877	26.779	-10.751	-10.751	0.000	0.000	0.000	0.000
321	A	1246	ASN	0	-0.065	-0.014	29.406	-0.203	-0.203	0.000	0.000	0.000	0.000
322	A	1247	ILE	0	-0.005	0.007	26.499	-0.229	-0.229	0.000	0.000	0.000	0.000
323	A	1248	SER	0	0.019	0.001	26.645	0.336	0.336	0.000	0.000	0.000	0.000
324	A	1249	VAL	0	0.058	0.015	20.165	0.082	0.082	0.000	0.000	0.000	0.000
325	A	1250	ALA	0	0.025	0.017	21.880	0.329	0.329	0.000	0.000	0.000	0.000
326	A	1251	GLU	-1	-0.788	-0.857	23.293	10.362	10.362	0.000	0.000	0.000	0.000
327	A	1252	VAL	0	-0.007	-0.007	20.605	0.083	0.083	0.000	0.000	0.000	0.000
328	A	1253	GLU	-1	-0.848	-0.916	17.728	15.101	15.101	0.000	0.000	0.000	0.000
329	A	1254	LYS	1	0.810	0.896	20.078	-9.882	-9.882	0.000	0.000	0.000	0.000
330	A	1255	TRP	0	-0.048	-0.044	22.552	0.159	0.159	0.000	0.000	0.000	0.000
331	A	1256	LEU	0	-0.021	-0.005	18.911	0.080	0.080	0.000	0.000	0.000	0.000
332	A	1257	GLY	0	0.055	0.043	17.847	0.822	0.822	0.000	0.000	0.000	0.000
333	A	1258	PRO	0	-0.029	-0.031	16.144	0.989	0.989	0.000	0.000	0.000	0.000
334	A	1259	ILE	0	-0.056	-0.026	14.872	1.067	1.067	0.000	0.000	0.000	0.000
335	A	1260	LEU	0	0.036	0.038	13.724	0.612	0.612	0.000	0.000	0.000	0.000
336	A	1261	GLY	0	-0.034	-0.021	9.847	0.950	0.950	0.000	0.000	0.000	0.000
337	A	1262	TYR	0	-0.106	-0.084	8.286	2.760	2.760	0.000	0.000	0.000	0.000
338	A	1263	ASP	-1	-0.935	-0.958	8.580	23.617	23.617	0.000	0.000	0.000	0.000

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