FMO DATABASE

FMODB ID: 53YMZ

Calculation Name: 2O2K-A-Xray372

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: 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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	338
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5274658.665083
FMO2-HF: Nuclear repulsion	5140664.087346
FMO2-HF: Total energy	-133994.577737
FMO2-MP2: Total energy	-134389.749689

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: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.
83.452	84.879	-0.009	-0.587	-0.831	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 : -0.947 / q_NPA : -0.983

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	0.823	0.877	3.869	-35.863	-34.436	-0.009	-0.587	-0.831	0.003
4	A	929	TYR	0	-0.036	-0.027	6.385	-1.596	-1.596	0.000	0.000	0.000	0.000
5	A	930	LEU	0	0.037	0.041	9.639	-0.579	-0.579	0.000	0.000	0.000	0.000
6	A	931	PRO	0	0.023	0.007	12.243	-0.938	-0.938	0.000	0.000	0.000	0.000
7	A	932	LEU	0	0.039	0.024	14.563	-0.626	-0.626	0.000	0.000	0.000	0.000
8	A	933	SER	0	-0.005	-0.007	17.686	-0.313	-0.313	0.000	0.000	0.000	0.000
9	A	934	GLN	0	0.010	-0.003	15.880	0.128	0.128	0.000	0.000	0.000	0.000
10	A	935	ALA	0	0.030	0.026	16.548	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	936	ARG	1	0.729	0.812	18.439	-12.995	-12.995	0.000	0.000	0.000	0.000
12	A	937	LYS	1	0.892	0.959	20.728	-14.535	-14.535	0.000	0.000	0.000	0.000
13	A	938	SER	0	-0.064	-0.049	19.704	-0.309	-0.309	0.000	0.000	0.000	0.000
14	A	939	GLY	0	0.057	0.049	21.787	0.335	0.335	0.000	0.000	0.000	0.000
15	A	940	PHE	0	-0.026	-0.029	23.588	-0.165	-0.165	0.000	0.000	0.000	0.000
16	A	941	GLN	0	-0.015	-0.018	25.759	-0.743	-0.743	0.000	0.000	0.000	0.000
17	A	942	MET	0	-0.054	0.001	28.733	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	943	ASP	-1	-0.788	-0.882	31.679	8.472	8.472	0.000	0.000	0.000	0.000
19	A	944	TRP	0	0.014	-0.004	32.222	-0.325	-0.325	0.000	0.000	0.000	0.000
20	A	945	LEU	0	-0.039	-0.008	36.574	-0.233	-0.233	0.000	0.000	0.000	0.000
21	A	946	SER	0	-0.042	-0.039	37.828	-0.307	-0.307	0.000	0.000	0.000	0.000
22	A	947	GLU	-1	-0.825	-0.890	36.140	8.583	8.583	0.000	0.000	0.000	0.000
23	A	948	PRO	0	-0.054	-0.016	39.607	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	949	HIS	0	0.017	-0.012	41.582	0.205	0.205	0.000	0.000	0.000	0.000
25	A	950	PRO	0	0.004	0.010	39.844	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	951	VAL	0	-0.004	0.003	42.457	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	952	LYS	1	0.880	0.944	44.444	-6.176	-6.176	0.000	0.000	0.000	0.000
28	A	953	PRO	0	-0.024	-0.005	43.971	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	954	THR	0	-0.054	-0.042	46.841	-0.139	-0.139	0.000	0.000	0.000	0.000
30	A	955	PHE	0	-0.031	-0.012	47.508	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	956	ILE	0	-0.013	-0.008	45.511	0.172	0.172	0.000	0.000	0.000	0.000
32	A	957	GLY	0	-0.007	0.013	46.279	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	958	THR	0	-0.010	-0.021	44.860	0.113	0.113	0.000	0.000	0.000	0.000
34	A	959	GLN	0	-0.029	-0.007	47.377	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	960	VAL	0	0.032	0.010	47.649	0.153	0.153	0.000	0.000	0.000	0.000
36	A	961	PHE	0	-0.039	-0.018	46.446	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	962	GLU	-1	-0.756	-0.851	49.563	6.034	6.034	0.000	0.000	0.000	0.000
38	A	963	GLU	-1	-0.820	-0.891	52.165	5.715	5.715	0.000	0.000	0.000	0.000
39	A	964	TYR	0	-0.054	-0.054	48.230	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	965	ASP	-1	-0.869	-0.930	51.573	5.847	5.847	0.000	0.000	0.000	0.000
41	A	966	LEU	0	0.013	-0.006	48.603	0.101	0.101	0.000	0.000	0.000	0.000
42	A	967	GLN	0	-0.030	-0.012	50.326	0.169	0.169	0.000	0.000	0.000	0.000
43	A	968	LYS	1	0.873	0.930	49.284	-6.314	-6.314	0.000	0.000	0.000	0.000
44	A	969	LEU	0	-0.030	-0.011	45.711	0.111	0.111	0.000	0.000	0.000	0.000
45	A	970	VAL	0	0.010	-0.006	46.615	0.181	0.181	0.000	0.000	0.000	0.000
46	A	971	ASP	-1	-0.948	-0.965	47.433	6.352	6.352	0.000	0.000	0.000	0.000
47	A	972	TYR	0	-0.077	-0.081	43.968	0.070	0.070	0.000	0.000	0.000	0.000
48	A	973	ILE	0	-0.035	0.004	42.586	0.248	0.248	0.000	0.000	0.000	0.000
49	A	974	ASP	-1	-0.862	-0.952	36.955	8.418	8.418	0.000	0.000	0.000	0.000
50	A	975	TRP	0	0.050	0.016	39.890	0.145	0.145	0.000	0.000	0.000	0.000
51	A	976	LYS	1	0.771	0.884	35.303	-8.804	-8.804	0.000	0.000	0.000	0.000
52	A	977	PRO	0	0.056	0.025	34.822	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	978	PHE	0	0.025	0.015	36.805	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	979	PHE	0	-0.003	-0.010	40.016	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	980	ASP	-1	-0.819	-0.889	35.027	8.914	8.914	0.000	0.000	0.000	0.000
56	A	981	VAL	0	0.016	0.004	36.929	0.057	0.057	0.000	0.000	0.000	0.000
57	A	982	TRP	0	0.011	-0.008	38.290	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	983	GLN	0	-0.050	-0.023	38.132	-0.252	-0.252	0.000	0.000	0.000	0.000
59	A	984	LEU	0	-0.052	-0.018	34.315	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	985	ARG	1	0.867	0.904	37.825	-7.450	-7.450	0.000	0.000	0.000	0.000
61	A	986	GLY	0	0.021	0.014	40.962	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	987	LYS	1	0.882	0.942	36.180	-8.692	-8.692	0.000	0.000	0.000	0.000
63	A	988	TYR	0	-0.054	-0.031	37.046	0.118	0.118	0.000	0.000	0.000	0.000
64	A	989	PRO	0	0.021	0.039	42.544	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	990	ASN	0	0.035	0.019	44.360	0.025	0.025	0.000	0.000	0.000	0.000
66	A	991	ARG	1	0.969	0.973	47.321	-5.860	-5.860	0.000	0.000	0.000	0.000
67	A	992	GLY	0	-0.019	-0.025	51.018	-0.123	-0.123	0.000	0.000	0.000	0.000
68	A	993	PHE	0	0.001	0.022	44.662	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	994	PRO	0	0.001	0.008	50.504	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	995	LYS	1	0.850	0.907	51.978	-5.769	-5.769	0.000	0.000	0.000	0.000
71	A	996	ILE	0	-0.011	0.008	50.285	0.014	0.014	0.000	0.000	0.000	0.000
72	A	997	PHE	0	0.020	0.018	45.314	0.076	0.076	0.000	0.000	0.000	0.000
73	A	998	ASN	0	-0.071	-0.038	48.944	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	999	ASP	-1	-0.805	-0.888	50.718	5.779	5.779	0.000	0.000	0.000	0.000
75	A	1000	LYS	1	0.923	0.950	49.079	-6.333	-6.333	0.000	0.000	0.000	0.000
76	A	1001	THR	0	0.004	0.006	43.617	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	1002	VAL	0	-0.005	0.004	46.153	0.088	0.088	0.000	0.000	0.000	0.000
78	A	1003	GLY	0	0.031	0.011	46.148	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	1004	GLY	0	-0.006	0.001	47.024	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	1005	GLU	-1	-0.823	-0.932	45.682	6.930	6.930	0.000	0.000	0.000	0.000
81	A	1006	ALA	0	0.019	0.011	44.731	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	1007	ARG	1	0.851	0.914	46.375	-6.259	-6.259	0.000	0.000	0.000	0.000
83	A	1008	LYS	1	0.863	0.914	49.815	-5.961	-5.961	0.000	0.000	0.000	0.000
84	A	1009	VAL	0	0.042	0.017	45.084	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	1010	TYR	0	-0.005	0.009	46.336	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	1011	ASP	-1	-0.792	-0.898	48.710	5.984	5.984	0.000	0.000	0.000	0.000
87	A	1012	ASP	-1	-0.780	-0.837	50.833	5.898	5.898	0.000	0.000	0.000	0.000
88	A	1013	ALA	0	0.028	0.014	47.794	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	1014	HIS	0	0.011	0.007	49.524	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	1015	ASN	0	-0.063	-0.035	52.313	-0.186	-0.186	0.000	0.000	0.000	0.000
91	A	1016	MET	0	-0.020	0.019	50.100	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	1017	LEU	0	0.039	0.016	48.468	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	1018	ASN	0	0.016	0.001	52.206	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	1019	THR	0	-0.030	-0.005	55.837	-0.140	-0.140	0.000	0.000	0.000	0.000
95	A	1020	LEU	0	-0.020	-0.020	51.075	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	1021	ILE	0	0.012	0.011	50.880	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	1022	SER	0	-0.048	-0.040	54.918	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	1023	GLN	0	-0.039	-0.027	58.065	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	1024	LYS	1	0.830	0.903	55.718	-5.503	-5.503	0.000	0.000	0.000	0.000
100	A	1025	LYS	1	0.911	0.971	54.299	-5.411	-5.411	0.000	0.000	0.000	0.000
101	A	1026	LEU	0	-0.006	0.016	48.154	0.089	0.089	0.000	0.000	0.000	0.000
102	A	1027	ARG	1	0.859	0.909	49.850	-5.931	-5.931	0.000	0.000	0.000	0.000
103	A	1028	ALA	0	0.011	0.017	47.428	0.126	0.126	0.000	0.000	0.000	0.000
104	A	1029	ARG	1	0.793	0.879	46.724	-6.278	-6.278	0.000	0.000	0.000	0.000
105	A	1030	GLY	0	0.030	-0.004	44.777	0.185	0.185	0.000	0.000	0.000	0.000
106	A	1031	VAL	0	-0.035	-0.001	43.006	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	1032	VAL	0	0.008	0.005	42.782	0.207	0.207	0.000	0.000	0.000	0.000
108	A	1033	GLY	0	0.023	0.006	42.817	-0.195	-0.195	0.000	0.000	0.000	0.000
109	A	1034	PHE	0	0.004	0.004	42.141	0.243	0.243	0.000	0.000	0.000	0.000
110	A	1035	TRP	0	0.048	0.015	40.702	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	1036	PRO	0	-0.013	-0.005	41.741	0.154	0.154	0.000	0.000	0.000	0.000
112	A	1037	ALA	0	-0.025	-0.016	37.343	0.053	0.053	0.000	0.000	0.000	0.000
113	A	1038	GLN	0	-0.022	-0.029	37.076	-0.295	-0.295	0.000	0.000	0.000	0.000
114	A	1039	SER	0	-0.005	-0.005	31.348	0.097	0.097	0.000	0.000	0.000	0.000
115	A	1040	ILE	0	-0.005	-0.018	31.110	-0.202	-0.202	0.000	0.000	0.000	0.000
116	A	1041	GLN	0	-0.024	-0.020	25.172	0.080	0.080	0.000	0.000	0.000	0.000
117	A	1042	ASP	-1	-0.727	-0.816	22.899	12.740	12.740	0.000	0.000	0.000	0.000
118	A	1043	ASP	-1	-0.776	-0.846	26.366	10.785	10.785	0.000	0.000	0.000	0.000
119	A	1044	ILE	0	-0.002	-0.012	29.492	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	1045	HIS	0	0.032	0.037	32.273	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	1046	LEU	0	0.031	0.010	36.123	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	1047	TYR	0	0.030	0.005	39.114	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	1048	ALA	0	0.053	0.015	42.992	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	1049	GLU	-1	-0.839	-0.927	46.675	6.210	6.210	0.000	0.000	0.000	0.000
125	A	1050	ALA	0	-0.021	-0.015	48.638	0.017	0.017	0.000	0.000	0.000	0.000
126	A	1051	ALA	0	-0.008	0.019	46.109	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	1052	VAL	0	0.020	-0.006	46.130	0.020	0.020	0.000	0.000	0.000	0.000
128	A	1053	PRO	0	0.012	0.007	41.134	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	1054	GLN	0	-0.003	0.005	41.159	0.167	0.167	0.000	0.000	0.000	0.000
130	A	1055	ALA	0	-0.048	-0.018	42.814	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	1056	ALA	0	-0.044	-0.017	44.082	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	1057	GLU	-1	-0.864	-0.931	40.949	7.561	7.561	0.000	0.000	0.000	0.000
133	A	1058	PRO	0	-0.048	-0.016	37.702	-0.116	-0.116	0.000	0.000	0.000	0.000
134	A	1059	ILE	0	-0.024	-0.001	40.463	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	1060	ALA	0	-0.028	-0.023	37.484	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	1061	THR	0	0.005	0.011	32.046	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	1062	PHE	0	-0.030	-0.015	31.896	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	1063	TYR	0	-0.005	-0.014	27.386	0.021	0.021	0.000	0.000	0.000	0.000
139	A	1064	GLY	0	0.012	0.008	26.035	0.069	0.069	0.000	0.000	0.000	0.000
140	A	1065	LEU	0	-0.031	-0.013	20.204	0.228	0.228	0.000	0.000	0.000	0.000
141	A	1066	ARG	1	0.729	0.815	19.535	-12.976	-12.976	0.000	0.000	0.000	0.000
142	A	1067	GLN	0	-0.008	0.009	16.635	0.346	0.346	0.000	0.000	0.000	0.000
143	A	1068	GLN	0	0.008	-0.014	13.061	-0.478	-0.478	0.000	0.000	0.000	0.000
144	A	1069	ALA	0	-0.024	-0.007	10.456	1.066	1.066	0.000	0.000	0.000	0.000
145	A	1070	GLU	-1	-0.852	-0.916	9.124	25.038	25.038	0.000	0.000	0.000	0.000
146	A	1071	ASN	0	-0.059	-0.042	9.687	3.367	3.367	0.000	0.000	0.000	0.000
147	A	1072	ASP	-1	-0.836	-0.873	10.668	26.776	26.776	0.000	0.000	0.000	0.000
148	A	1073	SER	0	-0.029	-0.028	13.549	-0.799	-0.799	0.000	0.000	0.000	0.000
149	A	1074	ALA	0	-0.037	-0.018	17.420	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	1075	SER	0	-0.028	-0.014	20.980	-0.709	-0.709	0.000	0.000	0.000	0.000
151	A	1076	THR	0	-0.030	-0.020	16.664	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	1077	GLU	-1	-0.817	-0.892	16.167	17.093	17.093	0.000	0.000	0.000	0.000
153	A	1078	PRO	0	-0.045	-0.015	18.981	0.469	0.469	0.000	0.000	0.000	0.000
154	A	1079	TYR	0	0.003	-0.009	14.143	0.544	0.544	0.000	0.000	0.000	0.000
155	A	1080	TYR	0	0.005	0.007	19.603	-0.721	-0.721	0.000	0.000	0.000	0.000
156	A	1081	CYS	0	-0.026	0.024	21.485	0.515	0.515	0.000	0.000	0.000	0.000
157	A	1082	LEU	0	0.024	0.010	24.174	-0.306	-0.306	0.000	0.000	0.000	0.000
158	A	1083	SER	0	0.004	-0.034	27.232	-0.240	-0.240	0.000	0.000	0.000	0.000
159	A	1084	ASP	-1	-0.760	-0.852	25.206	11.770	11.770	0.000	0.000	0.000	0.000
160	A	1085	PHE	0	-0.039	-0.038	26.879	-0.171	-0.171	0.000	0.000	0.000	0.000
161	A	1086	ILE	0	-0.012	0.006	31.553	-0.249	-0.249	0.000	0.000	0.000	0.000
162	A	1087	ALA	0	0.027	0.026	33.623	0.211	0.211	0.000	0.000	0.000	0.000
163	A	1088	PRO	0	-0.001	0.012	32.760	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	1089	LEU	0	-0.003	0.010	35.117	-0.258	-0.258	0.000	0.000	0.000	0.000
165	A	1090	HIS	0	-0.045	-0.044	35.829	-0.058	-0.058	0.000	0.000	0.000	0.000
166	A	1091	SER	0	-0.032	-0.026	37.080	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	1092	GLY	0	-0.014	-0.001	38.926	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	1093	ILE	0	-0.023	-0.002	39.459	-0.195	-0.195	0.000	0.000	0.000	0.000
169	A	1094	ARG	1	0.868	0.945	40.941	-6.645	-6.645	0.000	0.000	0.000	0.000
170	A	1095	ASP	-1	-0.750	-0.878	37.466	8.224	8.224	0.000	0.000	0.000	0.000
171	A	1096	TYR	0	-0.025	-0.025	39.830	-0.231	-0.231	0.000	0.000	0.000	0.000
172	A	1097	LEU	0	0.001	0.015	34.578	0.189	0.189	0.000	0.000	0.000	0.000
173	A	1098	GLY	0	0.045	0.012	38.217	-0.260	-0.260	0.000	0.000	0.000	0.000
174	A	1099	LEU	0	-0.061	-0.011	37.613	0.294	0.294	0.000	0.000	0.000	0.000
175	A	1100	PHE	0	0.008	-0.001	35.996	-0.239	-0.239	0.000	0.000	0.000	0.000
176	A	1101	ALA	0	0.032	0.010	38.423	0.253	0.253	0.000	0.000	0.000	0.000
177	A	1102	VAL	0	-0.027	-0.001	40.247	-0.228	-0.228	0.000	0.000	0.000	0.000
178	A	1103	ALA	0	0.031	0.014	40.822	0.207	0.207	0.000	0.000	0.000	0.000
179	A	1104	CYS	0	-0.051	-0.013	42.990	-0.225	-0.225	0.000	0.000	0.000	0.000
180	A	1105	PHE	0	0.035	0.009	44.943	0.071	0.071	0.000	0.000	0.000	0.000
181	A	1106	GLY	0	0.038	0.008	47.421	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	1107	VAL	0	-0.014	-0.004	43.478	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	1108	GLU	-1	-0.892	-0.951	41.909	7.351	7.351	0.000	0.000	0.000	0.000
184	A	1109	GLU	-1	-0.842	-0.923	45.781	6.413	6.413	0.000	0.000	0.000	0.000
185	A	1110	LEU	0	-0.010	-0.013	49.486	-0.106	-0.106	0.000	0.000	0.000	0.000
186	A	1111	SER	0	-0.048	-0.025	45.434	0.005	0.005	0.000	0.000	0.000	0.000
187	A	1112	LYS	1	0.845	0.919	47.701	-6.299	-6.299	0.000	0.000	0.000	0.000
188	A	1113	ALA	0	0.013	0.000	48.845	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	1114	TYR	0	0.011	-0.012	49.981	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	1115	GLU	-1	-0.859	-0.909	45.724	6.738	6.738	0.000	0.000	0.000	0.000
191	A	1116	ASP	-1	-0.899	-0.933	50.293	5.994	5.994	0.000	0.000	0.000	0.000
192	A	1117	ASP	-1	-0.959	-0.966	53.390	5.369	5.369	0.000	0.000	0.000	0.000
193	A	1118	GLY	0	-0.041	-0.012	52.621	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	1119	ASP	-1	-0.841	-0.890	51.675	6.151	6.151	0.000	0.000	0.000	0.000
195	A	1120	ASP	-1	-0.806	-0.922	45.726	6.942	6.942	0.000	0.000	0.000	0.000
196	A	1121	TYR	0	-0.092	-0.072	46.847	0.209	0.209	0.000	0.000	0.000	0.000
197	A	1122	SER	0	-0.012	-0.056	47.654	0.121	0.121	0.000	0.000	0.000	0.000
198	A	1123	SER	0	-0.051	-0.031	45.995	0.083	0.083	0.000	0.000	0.000	0.000
199	A	1124	ILE	0	-0.042	-0.021	42.035	0.154	0.154	0.000	0.000	0.000	0.000
200	A	1125	MET	0	-0.040	0.012	43.797	0.169	0.169	0.000	0.000	0.000	0.000
201	A	1126	VAL	0	0.040	0.002	45.728	0.067	0.067	0.000	0.000	0.000	0.000
202	A	1127	LYS	1	0.915	0.967	40.701	-7.156	-7.156	0.000	0.000	0.000	0.000
203	A	1128	ALA	0	-0.001	-0.002	40.910	0.134	0.134	0.000	0.000	0.000	0.000
204	A	1129	LEU	0	-0.014	-0.010	41.973	0.068	0.068	0.000	0.000	0.000	0.000
205	A	1130	GLY	0	0.033	0.013	43.619	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	1131	ASP	-1	-0.811	-0.889	37.398	8.280	8.280	0.000	0.000	0.000	0.000
207	A	1132	ARG	1	0.739	0.837	36.281	-8.182	-8.182	0.000	0.000	0.000	0.000
208	A	1133	LEU	0	0.008	-0.001	41.492	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	1134	ALA	0	0.000	0.012	40.086	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	1135	GLU	-1	-0.887	-0.963	34.916	8.811	8.811	0.000	0.000	0.000	0.000
211	A	1136	ALA	0	-0.043	-0.008	39.279	0.027	0.027	0.000	0.000	0.000	0.000
212	A	1137	PHE	0	-0.008	-0.017	42.476	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	1138	ALA	0	0.008	0.010	37.929	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	1139	GLU	-1	-0.794	-0.875	38.133	8.308	8.308	0.000	0.000	0.000	0.000
215	A	1140	GLU	-1	-0.770	-0.840	40.616	6.538	6.538	0.000	0.000	0.000	0.000
216	A	1141	LEU	0	0.040	0.020	42.549	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	1142	HIS	0	-0.002	0.013	36.345	0.030	0.030	0.000	0.000	0.000	0.000
218	A	1143	GLU	-1	-0.837	-0.914	41.215	6.851	6.851	0.000	0.000	0.000	0.000
219	A	1144	ARG	1	0.881	0.939	43.539	-6.354	-6.354	0.000	0.000	0.000	0.000
220	A	1145	VAL	0	-0.008	0.008	41.496	-0.123	-0.123	0.000	0.000	0.000	0.000
221	A	1146	ARG	1	0.832	0.887	39.227	-7.861	-7.861	0.000	0.000	0.000	0.000
222	A	1147	ARG	1	0.815	0.910	43.336	-6.572	-6.572	0.000	0.000	0.000	0.000
223	A	1148	GLU	-1	-0.864	-0.934	47.020	6.122	6.122	0.000	0.000	0.000	0.000
224	A	1149	LEU	0	-0.018	-0.012	46.333	-0.069	-0.069	0.000	0.000	0.000	0.000
225	A	1150	TRP	0	-0.048	-0.020	38.895	0.038	0.038	0.000	0.000	0.000	0.000
226	A	1151	ALA	0	-0.002	0.007	45.895	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	1152	TYR	0	-0.011	-0.026	38.635	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	1153	CYS	0	-0.056	-0.029	42.149	0.160	0.160	0.000	0.000	0.000	0.000
229	A	1154	GLY	0	0.048	0.032	44.680	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	1155	SER	0	-0.078	-0.036	47.728	-0.069	-0.069	0.000	0.000	0.000	0.000
231	A	1156	GLU	-1	-0.849	-0.911	42.066	7.512	7.512	0.000	0.000	0.000	0.000
232	A	1157	GLN	0	-0.019	-0.022	46.090	-0.131	-0.131	0.000	0.000	0.000	0.000
233	A	1158	LEU	0	-0.025	-0.009	41.120	0.070	0.070	0.000	0.000	0.000	0.000
234	A	1159	ASP	-1	-0.754	-0.868	43.375	7.256	7.256	0.000	0.000	0.000	0.000
235	A	1160	VAL	0	0.076	0.035	42.638	0.202	0.202	0.000	0.000	0.000	0.000
236	A	1161	ALA	0	-0.071	-0.051	40.668	0.222	0.222	0.000	0.000	0.000	0.000
237	A	1162	ASP	-1	-0.756	-0.862	39.124	8.295	8.295	0.000	0.000	0.000	0.000
238	A	1163	LEU	0	-0.041	0.000	38.521	0.232	0.232	0.000	0.000	0.000	0.000
239	A	1164	ARG	1	0.939	0.978	36.654	-7.492	-7.492	0.000	0.000	0.000	0.000
240	A	1165	ARG	1	0.741	0.870	34.698	-7.698	-7.698	0.000	0.000	0.000	0.000
241	A	1166	LEU	0	-0.002	0.003	31.079	0.173	0.173	0.000	0.000	0.000	0.000
242	A	1167	ARG	1	0.769	0.871	34.973	-8.410	-8.410	0.000	0.000	0.000	0.000
243	A	1168	TYR	0	-0.021	-0.001	35.750	0.005	0.005	0.000	0.000	0.000	0.000
244	A	1169	LYS	1	0.909	0.954	35.442	-8.298	-8.298	0.000	0.000	0.000	0.000
245	A	1170	GLY	0	0.071	0.065	35.045	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	1171	ILE	0	-0.105	-0.047	29.999	0.078	0.078	0.000	0.000	0.000	0.000
247	A	1172	ARG	1	0.891	0.909	33.378	-8.727	-8.727	0.000	0.000	0.000	0.000
248	A	1173	PRO	0	0.001	0.016	28.921	0.049	0.049	0.000	0.000	0.000	0.000
249	A	1174	ALA	0	0.065	0.031	29.562	-0.269	-0.269	0.000	0.000	0.000	0.000
250	A	1175	PRO	0	-0.006	-0.008	28.037	0.392	0.392	0.000	0.000	0.000	0.000
251	A	1176	GLY	0	0.006	0.000	25.481	-0.283	-0.283	0.000	0.000	0.000	0.000
252	A	1177	TYR	0	-0.023	-0.007	24.536	0.441	0.441	0.000	0.000	0.000	0.000
253	A	1178	PRO	0	-0.002	-0.021	20.742	0.138	0.138	0.000	0.000	0.000	0.000
254	A	1179	SER	0	0.020	0.022	21.316	0.472	0.472	0.000	0.000	0.000	0.000
255	A	1180	GLN	0	-0.041	-0.044	23.656	0.313	0.313	0.000	0.000	0.000	0.000
256	A	1181	PRO	0	0.005	0.014	19.853	-0.388	-0.388	0.000	0.000	0.000	0.000
257	A	1182	ASP	-1	-0.698	-0.768	22.930	11.008	11.008	0.000	0.000	0.000	0.000
258	A	1183	HIS	0	0.051	0.030	24.837	-0.782	-0.782	0.000	0.000	0.000	0.000
259	A	1184	THR	0	-0.007	-0.037	27.687	-0.457	-0.457	0.000	0.000	0.000	0.000
260	A	1185	GLU	-1	-0.782	-0.876	28.465	9.558	9.558	0.000	0.000	0.000	0.000
261	A	1186	LYS	1	0.875	0.916	29.713	-10.065	-10.065	0.000	0.000	0.000	0.000
262	A	1187	LEU	0	0.011	0.011	32.882	-0.311	-0.311	0.000	0.000	0.000	0.000
263	A	1188	THR	0	-0.038	-0.011	33.547	-0.329	-0.329	0.000	0.000	0.000	0.000
264	A	1189	MET	0	-0.035	-0.006	34.453	-0.106	-0.106	0.000	0.000	0.000	0.000
265	A	1190	TRP	0	0.002	-0.030	36.463	-0.116	-0.116	0.000	0.000	0.000	0.000
266	A	1191	ARG	1	0.861	0.930	38.138	-7.845	-7.845	0.000	0.000	0.000	0.000
267	A	1192	LEU	0	-0.057	-0.025	38.954	-0.171	-0.171	0.000	0.000	0.000	0.000
268	A	1193	ALA	0	-0.016	-0.020	41.442	-0.146	-0.146	0.000	0.000	0.000	0.000
269	A	1194	ASP	-1	-0.879	-0.937	43.420	6.474	6.474	0.000	0.000	0.000	0.000
270	A	1195	ILE	0	-0.001	0.020	39.489	-0.129	-0.129	0.000	0.000	0.000	0.000
271	A	1196	GLU	-1	-0.824	-0.898	42.126	7.078	7.078	0.000	0.000	0.000	0.000
272	A	1197	GLN	0	-0.020	-0.013	44.444	-0.224	-0.224	0.000	0.000	0.000	0.000
273	A	1198	SER	0	-0.042	-0.024	46.585	-0.166	-0.166	0.000	0.000	0.000	0.000
274	A	1199	THR	0	-0.049	-0.038	45.028	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	1200	GLY	0	0.006	0.008	46.895	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	1201	ILE	0	-0.060	-0.023	40.640	0.067	0.067	0.000	0.000	0.000	0.000
277	A	1202	ARG	1	0.882	0.935	41.512	-7.135	-7.135	0.000	0.000	0.000	0.000
278	A	1203	LEU	0	-0.010	0.011	35.349	0.214	0.214	0.000	0.000	0.000	0.000
279	A	1204	THR	0	-0.055	-0.045	35.477	-0.125	-0.125	0.000	0.000	0.000	0.000
280	A	1205	GLU	-1	-0.873	-0.943	33.919	8.447	8.447	0.000	0.000	0.000	0.000
281	A	1206	SER	0	-0.057	-0.032	31.084	0.272	0.272	0.000	0.000	0.000	0.000
282	A	1207	LEU	0	-0.015	-0.007	29.836	0.314	0.314	0.000	0.000	0.000	0.000
283	A	1208	ALA	0	0.006	0.020	32.533	0.115	0.115	0.000	0.000	0.000	0.000
284	A	1209	MET	0	0.002	0.030	33.574	-0.196	-0.196	0.000	0.000	0.000	0.000
285	A	1210	ALA	0	-0.011	0.006	37.006	0.041	0.041	0.000	0.000	0.000	0.000
286	A	1211	PRO	0	0.031	0.012	40.324	-0.110	-0.110	0.000	0.000	0.000	0.000
287	A	1212	ALA	0	-0.014	-0.013	37.444	0.132	0.132	0.000	0.000	0.000	0.000
288	A	1213	SER	0	-0.046	-0.011	37.768	0.156	0.156	0.000	0.000	0.000	0.000
289	A	1214	ALA	0	0.013	-0.007	38.424	-0.235	-0.235	0.000	0.000	0.000	0.000
290	A	1215	VAL	0	-0.018	-0.008	35.174	0.252	0.252	0.000	0.000	0.000	0.000
291	A	1216	SER	0	-0.023	-0.034	35.397	-0.176	-0.176	0.000	0.000	0.000	0.000
292	A	1217	GLY	0	0.012	-0.002	33.730	0.300	0.300	0.000	0.000	0.000	0.000
293	A	1218	LEU	0	-0.015	-0.006	31.767	-0.281	-0.281	0.000	0.000	0.000	0.000
294	A	1219	TYR	0	-0.025	-0.016	34.335	0.109	0.109	0.000	0.000	0.000	0.000
295	A	1220	PHE	0	0.019	-0.005	31.096	-0.043	-0.043	0.000	0.000	0.000	0.000
296	A	1221	SER	0	0.034	0.015	35.646	0.081	0.081	0.000	0.000	0.000	0.000
297	A	1222	ASN	0	0.044	0.016	34.384	0.065	0.065	0.000	0.000	0.000	0.000
298	A	1223	LEU	0	0.032	0.007	34.799	0.241	0.241	0.000	0.000	0.000	0.000
299	A	1224	LYS	1	0.757	0.874	31.467	-8.933	-8.933	0.000	0.000	0.000	0.000
300	A	1225	SER	0	-0.091	-0.042	30.318	0.402	0.402	0.000	0.000	0.000	0.000
301	A	1226	LYS	1	0.882	0.933	25.578	-11.544	-11.544	0.000	0.000	0.000	0.000
302	A	1227	TYR	0	0.073	0.032	26.800	0.173	0.173	0.000	0.000	0.000	0.000
303	A	1228	PHE	0	-0.032	-0.017	20.985	0.162	0.162	0.000	0.000	0.000	0.000
304	A	1229	ALA	0	0.012	-0.002	18.797	-0.249	-0.249	0.000	0.000	0.000	0.000
305	A	1230	VAL	0	0.023	0.010	17.460	0.588	0.588	0.000	0.000	0.000	0.000
306	A	1231	GLY	0	-0.017	-0.003	14.785	0.826	0.826	0.000	0.000	0.000	0.000
307	A	1232	LYS	1	0.817	0.889	9.919	-22.441	-22.441	0.000	0.000	0.000	0.000
308	A	1233	ILE	0	0.011	0.007	12.783	0.538	0.538	0.000	0.000	0.000	0.000
309	A	1234	SER	0	0.019	0.003	10.645	1.163	1.163	0.000	0.000	0.000	0.000
310	A	1235	LYS	1	0.830	0.899	12.670	-16.313	-16.313	0.000	0.000	0.000	0.000
311	A	1236	ASP	-1	-0.771	-0.875	14.621	16.727	16.727	0.000	0.000	0.000	0.000
312	A	1237	GLN	0	-0.002	-0.020	16.222	-1.648	-1.648	0.000	0.000	0.000	0.000
313	A	1238	VAL	0	-0.005	0.004	16.566	-0.828	-0.828	0.000	0.000	0.000	0.000
314	A	1239	GLU	-1	-0.840	-0.916	18.669	13.587	13.587	0.000	0.000	0.000	0.000
315	A	1240	ASP	-1	-0.789	-0.862	20.588	11.587	11.587	0.000	0.000	0.000	0.000
316	A	1241	TYR	0	-0.019	-0.053	21.817	-0.587	-0.587	0.000	0.000	0.000	0.000
317	A	1242	ALA	0	-0.009	-0.006	23.026	-0.446	-0.446	0.000	0.000	0.000	0.000
318	A	1243	LEU	0	-0.034	-0.015	24.480	-0.511	-0.511	0.000	0.000	0.000	0.000
319	A	1244	ARG	1	0.724	0.817	23.062	-12.023	-12.023	0.000	0.000	0.000	0.000
320	A	1245	LYS	1	0.806	0.892	26.506	-10.844	-10.844	0.000	0.000	0.000	0.000
321	A	1246	ASN	0	-0.064	-0.016	29.409	-0.225	-0.225	0.000	0.000	0.000	0.000
322	A	1247	ILE	0	-0.002	0.006	26.566	-0.237	-0.237	0.000	0.000	0.000	0.000
323	A	1248	SER	0	0.004	-0.005	26.760	0.332	0.332	0.000	0.000	0.000	0.000
324	A	1249	VAL	0	0.055	0.011	20.335	0.085	0.085	0.000	0.000	0.000	0.000
325	A	1250	ALA	0	0.028	0.017	21.849	0.370	0.370	0.000	0.000	0.000	0.000
326	A	1251	GLU	-1	-0.776	-0.859	23.111	10.357	10.357	0.000	0.000	0.000	0.000
327	A	1252	VAL	0	0.002	0.004	20.604	0.027	0.027	0.000	0.000	0.000	0.000
328	A	1253	GLU	-1	-0.821	-0.908	17.541	15.261	15.261	0.000	0.000	0.000	0.000
329	A	1254	LYS	1	0.788	0.894	19.594	-9.876	-9.876	0.000	0.000	0.000	0.000
330	A	1255	TRP	0	-0.040	-0.040	22.048	0.237	0.237	0.000	0.000	0.000	0.000
331	A	1256	LEU	0	-0.014	-0.002	18.659	0.073	0.073	0.000	0.000	0.000	0.000
332	A	1257	GLY	0	0.060	0.043	17.450	0.815	0.815	0.000	0.000	0.000	0.000
333	A	1258	PRO	0	-0.021	-0.025	15.742	1.022	1.022	0.000	0.000	0.000	0.000
334	A	1259	ILE	0	-0.031	-0.007	14.589	1.287	1.287	0.000	0.000	0.000	0.000
335	A	1260	LEU	0	0.033	0.041	13.473	0.629	0.629	0.000	0.000	0.000	0.000
336	A	1261	GLY	0	-0.017	-0.016	9.686	0.933	0.933	0.000	0.000	0.000	0.000
337	A	1262	TYR	0	-0.087	-0.066	7.895	3.244	3.244	0.000	0.000	0.000	0.000
338	A	1263	ASP	-1	-0.929	-0.957	8.642	23.116	23.116	0.000	0.000	0.000	0.000

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