FMO DATABASE

FMODB ID: VK211

Calculation Name: 2GF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GF2

Chain ID: A

ChEMBL ID:

UniProt ID: P31937

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3771338.875491
FMO2-HF: Nuclear repulsion	3658068.271343
FMO2-HF: Total energy	-113270.604148
FMO2-MP2: Total energy	-113586.454779

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:40:MET)

Summations of interaction energy for fragment #1(A:40:MET)

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.
-13.223	-6.761	7.162	-5.014	-8.611	-0.041

Interaction energy analysis for fragmet #1(A:40:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.019

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	42	VAL	0	0.003	0.010	3.790	-3.212	-1.722	-0.008	-0.772	-0.710	0.001
4	A	43	GLY	0	0.007	-0.011	6.332	0.600	0.600	0.000	0.000	0.000	0.000
5	A	44	PHE	0	-0.010	-0.015	9.483	0.015	0.015	0.000	0.000	0.000	0.000
6	A	45	ILE	0	0.001	0.004	12.907	0.085	0.085	0.000	0.000	0.000	0.000
7	A	46	GLY	0	0.039	0.015	16.253	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	47	LEU	0	-0.042	-0.029	16.916	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	48	GLY	0	0.039	0.021	20.623	0.028	0.028	0.000	0.000	0.000	0.000
10	A	49	ASN	0	-0.039	-0.047	22.849	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	50	MET	0	-0.028	0.009	22.499	0.019	0.019	0.000	0.000	0.000	0.000
12	A	51	GLY	0	0.090	0.038	18.903	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	52	ASN	0	0.018	0.018	18.141	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	53	PRO	0	-0.037	-0.027	18.654	0.008	0.008	0.000	0.000	0.000	0.000
15	A	54	MET	0	0.001	0.004	16.699	0.020	0.020	0.000	0.000	0.000	0.000
16	A	55	ALA	0	0.080	0.035	14.192	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	56	LYS	1	0.776	0.855	13.766	0.036	0.036	0.000	0.000	0.000	0.000
18	A	57	ASN	0	-0.025	-0.005	15.043	0.065	0.065	0.000	0.000	0.000	0.000
19	A	58	LEU	0	0.036	0.036	9.977	0.029	0.029	0.000	0.000	0.000	0.000
20	A	59	MET	0	0.013	0.019	10.399	0.031	0.031	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.801	0.901	11.690	0.068	0.068	0.000	0.000	0.000	0.000
22	A	61	HIS	0	-0.047	-0.026	10.767	0.051	0.051	0.000	0.000	0.000	0.000
23	A	62	GLY	0	-0.013	0.006	8.634	0.020	0.020	0.000	0.000	0.000	0.000
24	A	63	TYR	0	-0.007	-0.017	4.660	-0.125	0.123	-0.001	-0.024	-0.222	0.000
25	A	64	PRO	0	-0.002	0.009	3.925	-0.369	0.018	0.003	-0.104	-0.287	0.000
26	A	65	LEU	0	-0.022	-0.025	6.587	-0.749	-0.749	0.000	0.000	0.000	0.000
27	A	66	ILE	0	-0.040	-0.007	7.025	0.236	0.236	0.000	0.000	0.000	0.000
28	A	67	ILE	0	-0.017	-0.010	10.599	-0.153	-0.153	0.000	0.000	0.000	0.000
29	A	68	TYR	0	0.047	0.012	14.288	0.032	0.032	0.000	0.000	0.000	0.000
30	A	69	ASP	-1	-0.803	-0.918	17.348	-0.187	-0.187	0.000	0.000	0.000	0.000
31	A	70	VAL	0	-0.003	0.010	20.676	0.015	0.015	0.000	0.000	0.000	0.000
32	A	71	PHE	0	-0.026	-0.011	24.132	0.018	0.018	0.000	0.000	0.000	0.000
33	A	72	PRO	0	0.048	0.009	23.102	0.001	0.001	0.000	0.000	0.000	0.000
34	A	73	ASP	-1	-0.860	-0.915	23.802	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	74	ALA	0	-0.018	-0.006	22.769	0.011	0.011	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.016	-0.004	19.305	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.836	0.903	19.253	0.019	0.019	0.000	0.000	0.000	0.000
38	A	77	GLU	-1	-0.776	-0.861	20.164	0.016	0.016	0.000	0.000	0.000	0.000
39	A	78	PHE	0	-0.004	-0.012	14.669	0.008	0.008	0.000	0.000	0.000	0.000
40	A	79	GLN	0	-0.015	-0.007	15.865	0.026	0.026	0.000	0.000	0.000	0.000
41	A	80	ASP	-1	-0.937	-0.971	17.408	0.146	0.146	0.000	0.000	0.000	0.000
42	A	81	ALA	0	-0.073	-0.030	15.940	0.017	0.017	0.000	0.000	0.000	0.000
43	A	82	GLY	0	-0.014	0.001	13.978	0.048	0.048	0.000	0.000	0.000	0.000
44	A	83	GLU	-1	-0.829	-0.903	9.962	0.512	0.512	0.000	0.000	0.000	0.000
45	A	84	GLN	0	0.006	-0.001	10.547	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	85	VAL	0	-0.015	-0.009	12.516	-0.126	-0.126	0.000	0.000	0.000	0.000
47	A	86	VAL	0	-0.066	-0.029	13.467	0.046	0.046	0.000	0.000	0.000	0.000
48	A	87	SER	0	-0.049	-0.047	16.414	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	88	SER	0	-0.013	-0.022	18.077	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	89	PRO	0	0.032	0.004	16.323	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	90	ALA	0	0.007	0.020	15.100	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	91	ASP	-1	-0.766	-0.860	14.828	-0.281	-0.281	0.000	0.000	0.000	0.000
53	A	92	VAL	0	-0.013	0.008	10.855	0.002	0.002	0.000	0.000	0.000	0.000
54	A	93	ALA	0	0.047	0.021	10.443	-0.185	-0.185	0.000	0.000	0.000	0.000
55	A	94	GLU	-1	-0.918	-0.943	11.204	-0.365	-0.365	0.000	0.000	0.000	0.000
56	A	95	LYS	1	0.836	0.912	8.622	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	96	ALA	0	0.012	0.020	5.906	0.027	0.027	0.000	0.000	0.000	0.000
58	A	97	ASP	-1	-0.820	-0.892	2.481	-14.657	-11.832	3.200	-2.587	-3.439	-0.038
59	A	98	ARG	1	0.831	0.896	2.313	4.781	6.293	3.968	-1.527	-3.953	-0.004
60	A	99	ILE	0	-0.015	-0.006	5.994	0.129	0.129	0.000	0.000	0.000	0.000
61	A	100	ILE	0	0.022	0.020	9.538	0.102	0.102	0.000	0.000	0.000	0.000
62	A	101	THR	0	-0.011	-0.025	12.564	0.041	0.041	0.000	0.000	0.000	0.000
63	A	102	MET	0	-0.052	-0.026	16.147	0.018	0.018	0.000	0.000	0.000	0.000
64	A	103	LEU	0	-0.015	-0.009	19.170	0.035	0.035	0.000	0.000	0.000	0.000
65	A	104	PRO	0	-0.041	-0.019	22.386	0.004	0.004	0.000	0.000	0.000	0.000
66	A	105	THR	0	0.019	-0.007	25.839	0.013	0.013	0.000	0.000	0.000	0.000
67	A	106	SER	0	0.054	0.012	25.498	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	107	ILE	0	0.041	0.013	25.554	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	108	ASN	0	-0.007	0.000	24.389	0.003	0.003	0.000	0.000	0.000	0.000
70	A	109	ALA	0	0.066	0.043	21.265	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	110	ILE	0	0.026	0.003	21.199	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	111	GLU	-1	-0.868	-0.926	22.982	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	112	ALA	0	0.000	-0.006	18.841	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	113	TYR	0	0.020	0.007	14.746	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	114	SER	0	0.002	-0.025	18.849	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	115	GLY	0	0.038	0.034	21.789	0.019	0.019	0.000	0.000	0.000	0.000
77	A	116	ALA	0	-0.062	-0.029	23.034	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	117	ASN	0	0.001	-0.008	21.108	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.051	0.031	19.572	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	119	ILE	0	0.034	-0.005	13.309	0.000	0.000	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.016	-0.026	15.472	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	121	LYS	1	0.807	0.924	17.252	0.302	0.302	0.000	0.000	0.000	0.000
83	A	122	LYS	1	0.787	0.870	15.143	0.307	0.307	0.000	0.000	0.000	0.000
84	A	123	VAL	0	-0.039	0.008	11.063	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	124	LYS	1	0.845	0.932	8.704	1.081	1.081	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.883	0.939	10.688	0.458	0.458	0.000	0.000	0.000	0.000
87	A	126	GLY	0	0.010	0.004	8.878	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	127	SER	0	-0.034	-0.023	6.890	-0.370	-0.370	0.000	0.000	0.000	0.000
89	A	128	LEU	0	0.008	0.006	6.453	0.317	0.317	0.000	0.000	0.000	0.000
90	A	129	LEU	0	-0.039	-0.022	8.174	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	130	ILE	0	0.029	0.011	10.014	0.114	0.114	0.000	0.000	0.000	0.000
92	A	131	ASP	-1	-0.786	-0.845	13.106	-0.355	-0.355	0.000	0.000	0.000	0.000
93	A	132	SER	0	0.019	0.001	16.661	0.026	0.026	0.000	0.000	0.000	0.000
94	A	133	SER	0	-0.027	-0.050	18.571	0.053	0.053	0.000	0.000	0.000	0.000
95	A	134	THR	0	-0.063	-0.004	21.491	0.003	0.003	0.000	0.000	0.000	0.000
96	A	135	ILE	0	-0.006	-0.003	21.993	0.019	0.019	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.744	-0.862	25.652	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	137	PRO	0	0.003	-0.009	25.391	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	138	ALA	0	-0.034	-0.004	25.460	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	139	VAL	0	0.060	0.023	24.163	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	140	SER	0	-0.006	-0.006	21.374	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	141	LYS	1	0.955	0.981	21.118	0.177	0.177	0.000	0.000	0.000	0.000
103	A	142	GLU	-1	-0.999	-0.996	22.810	-0.223	-0.223	0.000	0.000	0.000	0.000
104	A	143	LEU	0	0.021	0.006	19.437	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	144	ALA	0	0.031	0.024	18.023	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	145	LYS	1	0.883	0.938	18.775	0.244	0.244	0.000	0.000	0.000	0.000
107	A	146	GLU	-1	-0.847	-0.892	20.415	-0.275	-0.275	0.000	0.000	0.000	0.000
108	A	147	VAL	0	-0.005	-0.008	13.998	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	148	GLU	-1	-0.859	-0.933	15.806	-0.446	-0.446	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.756	0.864	17.596	0.306	0.306	0.000	0.000	0.000	0.000
111	A	150	MET	0	-0.017	-0.005	15.677	0.031	0.031	0.000	0.000	0.000	0.000
112	A	151	GLY	0	-0.079	-0.028	15.321	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	152	ALA	0	-0.027	-0.004	11.339	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	153	VAL	0	0.070	0.033	10.718	0.141	0.141	0.000	0.000	0.000	0.000
115	A	154	PHE	0	-0.010	-0.010	12.127	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	155	MET	0	-0.027	-0.001	13.294	0.038	0.038	0.000	0.000	0.000	0.000
117	A	156	ASP	-1	-0.786	-0.871	15.591	-0.315	-0.315	0.000	0.000	0.000	0.000
118	A	157	ALA	0	0.058	0.016	16.090	0.017	0.017	0.000	0.000	0.000	0.000
119	A	158	PRO	0	-0.022	0.013	18.083	0.008	0.008	0.000	0.000	0.000	0.000
120	A	159	VAL	0	0.026	0.013	19.993	0.014	0.014	0.000	0.000	0.000	0.000
121	A	160	SER	0	-0.012	-0.016	22.703	0.007	0.007	0.000	0.000	0.000	0.000
122	A	161	GLY	0	0.061	0.024	25.111	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	162	GLY	0	0.002	0.004	26.597	0.011	0.011	0.000	0.000	0.000	0.000
124	A	163	VAL	0	0.060	0.002	25.854	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	GLY	0	-0.014	0.006	25.772	0.004	0.004	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.049	0.040	25.242	0.008	0.008	0.000	0.000	0.000	0.000
127	A	166	ALA	0	0.035	0.019	21.878	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.921	0.946	21.159	0.031	0.031	0.000	0.000	0.000	0.000
129	A	168	SER	0	-0.077	-0.043	22.101	0.010	0.010	0.000	0.000	0.000	0.000
130	A	169	GLY	0	0.058	0.054	19.841	0.012	0.012	0.000	0.000	0.000	0.000
131	A	170	ASN	0	-0.050	-0.035	20.523	0.002	0.002	0.000	0.000	0.000	0.000
132	A	171	LEU	0	-0.045	-0.016	19.962	0.002	0.002	0.000	0.000	0.000	0.000
133	A	172	THR	0	0.012	0.005	21.755	0.005	0.005	0.000	0.000	0.000	0.000
134	A	173	PHE	0	0.007	-0.007	17.069	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	174	MET	0	-0.048	-0.009	20.322	0.016	0.016	0.000	0.000	0.000	0.000
136	A	175	VAL	0	-0.003	-0.020	15.957	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	176	GLY	0	0.011	0.023	19.272	0.025	0.025	0.000	0.000	0.000	0.000
138	A	177	GLY	0	-0.005	-0.038	17.022	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	178	VAL	0	-0.004	0.012	15.238	0.046	0.046	0.000	0.000	0.000	0.000
140	A	179	GLU	-1	-0.916	-0.961	15.644	-0.233	-0.233	0.000	0.000	0.000	0.000
141	A	180	ASP	-1	-0.907	-0.959	14.155	-0.303	-0.303	0.000	0.000	0.000	0.000
142	A	181	GLU	-1	-0.910	-0.969	9.436	-0.959	-0.959	0.000	0.000	0.000	0.000
143	A	182	PHE	0	-0.033	-0.013	11.580	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	183	ALA	0	0.019	0.013	12.155	0.018	0.018	0.000	0.000	0.000	0.000
145	A	184	ALA	0	0.024	0.016	7.276	0.069	0.069	0.000	0.000	0.000	0.000
146	A	185	ALA	0	-0.005	-0.013	8.849	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	186	GLN	0	-0.044	-0.033	11.004	0.040	0.040	0.000	0.000	0.000	0.000
148	A	187	GLU	-1	-0.896	-0.931	8.317	0.312	0.312	0.000	0.000	0.000	0.000
149	A	188	LEU	0	-0.022	-0.014	6.234	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.015	-0.028	10.229	0.025	0.025	0.000	0.000	0.000	0.000
151	A	190	GLY	0	0.033	0.023	13.870	0.031	0.031	0.000	0.000	0.000	0.000
152	A	191	CYS	0	-0.056	-0.011	11.487	0.041	0.041	0.000	0.000	0.000	0.000
153	A	192	MET	0	-0.101	-0.049	13.224	0.000	0.000	0.000	0.000	0.000	0.000
154	A	193	GLY	0	-0.035	-0.032	16.683	0.004	0.004	0.000	0.000	0.000	0.000
155	A	194	SER	0	0.007	0.013	19.107	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	195	ASN	0	-0.056	-0.019	21.553	0.009	0.009	0.000	0.000	0.000	0.000
157	A	196	VAL	0	0.026	0.018	16.004	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	197	VAL	0	0.004	0.000	19.449	0.012	0.012	0.000	0.000	0.000	0.000
159	A	198	TYR	0	0.022	0.009	18.583	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	199	CYS	0	-0.071	-0.043	20.630	0.028	0.028	0.000	0.000	0.000	0.000
161	A	200	GLY	0	0.053	0.036	21.896	0.017	0.017	0.000	0.000	0.000	0.000
162	A	201	ALA	0	0.050	0.027	21.218	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	202	VAL	0	0.030	0.026	18.765	0.013	0.013	0.000	0.000	0.000	0.000
164	A	203	GLY	0	-0.027	-0.037	21.353	0.024	0.024	0.000	0.000	0.000	0.000
165	A	204	THR	0	-0.061	-0.038	22.892	0.020	0.020	0.000	0.000	0.000	0.000
166	A	205	GLY	0	0.063	0.044	21.878	0.019	0.019	0.000	0.000	0.000	0.000
167	A	206	GLN	0	0.028	-0.009	21.645	0.038	0.038	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.012	-0.002	24.926	0.018	0.018	0.000	0.000	0.000	0.000
169	A	208	ALA	0	0.012	0.019	25.735	0.015	0.015	0.000	0.000	0.000	0.000
170	A	209	LYS	1	0.870	0.937	25.224	0.169	0.169	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.023	-0.012	27.301	0.014	0.014	0.000	0.000	0.000	0.000
172	A	211	CYS	0	-0.045	-0.026	30.140	0.013	0.013	0.000	0.000	0.000	0.000
173	A	212	ASN	0	-0.014	-0.005	29.930	0.014	0.014	0.000	0.000	0.000	0.000
174	A	213	ASN	0	-0.004	-0.007	30.166	0.010	0.010	0.000	0.000	0.000	0.000
175	A	214	MET	0	0.027	0.019	32.914	0.008	0.008	0.000	0.000	0.000	0.000
176	A	215	LEU	0	0.015	0.011	35.478	0.006	0.006	0.000	0.000	0.000	0.000
177	A	216	LEU	0	0.008	0.021	33.530	0.007	0.007	0.000	0.000	0.000	0.000
178	A	217	ALA	0	0.021	-0.005	36.736	0.006	0.006	0.000	0.000	0.000	0.000
179	A	218	ILE	0	-0.004	-0.003	38.678	0.005	0.005	0.000	0.000	0.000	0.000
180	A	219	SER	0	-0.017	-0.016	39.674	0.005	0.005	0.000	0.000	0.000	0.000
181	A	220	MET	0	-0.085	0.000	39.231	0.006	0.006	0.000	0.000	0.000	0.000
182	A	221	ILE	0	0.008	0.011	41.833	0.003	0.003	0.000	0.000	0.000	0.000
183	A	222	GLY	0	0.052	0.033	44.580	0.003	0.003	0.000	0.000	0.000	0.000
184	A	223	THR	0	-0.024	-0.031	43.917	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ALA	0	-0.033	-0.015	45.902	0.003	0.003	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.907	-0.966	47.607	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	226	ALA	0	-0.008	-0.002	49.730	0.002	0.002	0.000	0.000	0.000	0.000
188	A	227	MET	0	-0.045	-0.014	48.609	0.003	0.003	0.000	0.000	0.000	0.000
189	A	228	ASN	0	0.009	-0.001	51.596	0.004	0.004	0.000	0.000	0.000	0.000
190	A	229	LEU	0	-0.002	0.004	53.523	0.002	0.002	0.000	0.000	0.000	0.000
191	A	230	GLY	0	0.024	-0.001	54.871	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	ILE	0	-0.018	-0.019	52.748	0.001	0.001	0.000	0.000	0.000	0.000
193	A	232	ARG	1	0.768	0.857	57.021	0.027	0.027	0.000	0.000	0.000	0.000
194	A	233	LEU	0	-0.045	-0.009	58.755	0.001	0.001	0.000	0.000	0.000	0.000
195	A	234	GLY	0	-0.005	0.007	60.468	0.001	0.001	0.000	0.000	0.000	0.000
196	A	235	LEU	0	-0.057	-0.022	57.092	0.001	0.001	0.000	0.000	0.000	0.000
197	A	236	ASP	-1	-0.750	-0.867	55.830	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.053	0.018	52.028	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.873	0.919	51.121	0.015	0.015	0.000	0.000	0.000	0.000
200	A	239	LEU	0	-0.034	-0.009	52.385	0.000	0.000	0.000	0.000	0.000	0.000
201	A	240	LEU	0	0.021	0.014	52.202	0.000	0.000	0.000	0.000	0.000	0.000
202	A	241	ALA	0	0.031	0.018	48.370	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	242	LYS	1	0.936	0.971	49.178	0.014	0.014	0.000	0.000	0.000	0.000
204	A	243	ILE	0	0.004	-0.007	50.767	0.000	0.000	0.000	0.000	0.000	0.000
205	A	244	LEU	0	0.020	0.018	48.175	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	245	ASN	0	0.037	-0.001	45.647	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	246	MET	0	-0.074	-0.020	46.744	0.001	0.001	0.000	0.000	0.000	0.000
208	A	247	SER	0	-0.007	-0.008	48.894	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	SER	0	-0.027	-0.030	47.543	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	249	GLY	0	0.017	0.013	47.117	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	ARG	1	0.788	0.914	41.734	0.031	0.031	0.000	0.000	0.000	0.000
212	A	251	CYS	0	0.001	0.004	40.341	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	252	TRP	0	0.112	0.063	33.808	0.001	0.001	0.000	0.000	0.000	0.000
214	A	253	SER	0	0.011	-0.026	38.583	0.001	0.001	0.000	0.000	0.000	0.000
215	A	254	SER	0	0.000	-0.015	40.493	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	ASP	-1	-0.849	-0.899	40.106	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	256	THR	0	-0.041	-0.031	36.135	0.003	0.003	0.000	0.000	0.000	0.000
218	A	257	TYR	0	-0.097	-0.081	35.426	0.000	0.000	0.000	0.000	0.000	0.000
219	A	258	ASN	0	0.014	-0.001	39.593	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	259	PRO	0	0.056	0.034	43.305	0.001	0.001	0.000	0.000	0.000	0.000
221	A	260	VAL	0	-0.023	0.007	44.377	0.001	0.001	0.000	0.000	0.000	0.000
222	A	261	PRO	0	0.009	-0.007	47.312	0.001	0.001	0.000	0.000	0.000	0.000
223	A	262	GLY	0	-0.002	0.005	47.640	0.001	0.001	0.000	0.000	0.000	0.000
224	A	263	VAL	0	-0.063	-0.029	47.250	0.002	0.002	0.000	0.000	0.000	0.000
225	A	264	MET	0	-0.030	-0.007	41.065	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	265	ASP	-1	-0.879	-0.926	43.132	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	266	GLY	0	-0.031	-0.028	39.345	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	267	VAL	0	0.004	0.020	37.995	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	268	PRO	0	0.008	-0.007	37.624	0.003	0.003	0.000	0.000	0.000	0.000
230	A	269	SER	0	-0.003	-0.003	40.360	0.002	0.002	0.000	0.000	0.000	0.000
231	A	270	ALA	0	-0.005	0.007	43.318	0.002	0.002	0.000	0.000	0.000	0.000
232	A	271	ASN	0	-0.020	-0.006	39.573	0.005	0.005	0.000	0.000	0.000	0.000
233	A	272	ASN	0	0.017	0.002	42.752	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	273	TYR	0	-0.046	-0.032	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.060	-0.021	39.575	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	275	GLY	0	0.001	0.003	35.409	0.001	0.001	0.000	0.000	0.000	0.000
237	A	276	GLY	0	0.023	0.008	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	277	PHE	0	-0.031	-0.016	29.622	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	278	GLY	0	0.031	0.011	33.404	0.003	0.003	0.000	0.000	0.000	0.000
240	A	279	THR	0	0.017	-0.016	34.855	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	280	THR	0	-0.020	-0.040	34.453	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.047	-0.012	29.940	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	282	MET	0	0.011	0.037	32.449	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	283	ALA	0	0.040	0.003	34.539	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	284	LYS	1	0.780	0.902	27.243	0.159	0.159	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.774	-0.904	29.171	-0.148	-0.148	0.000	0.000	0.000	0.000
247	A	286	LEU	0	-0.032	-0.017	31.754	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	287	GLY	0	0.021	0.022	34.950	0.002	0.002	0.000	0.000	0.000	0.000
249	A	288	LEU	0	0.010	0.004	28.320	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	289	ALA	0	0.011	-0.001	32.409	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	290	GLN	0	0.000	-0.003	34.389	0.005	0.005	0.000	0.000	0.000	0.000
252	A	291	ASP	-1	-0.882	-0.922	33.752	-0.117	-0.117	0.000	0.000	0.000	0.000
253	A	292	SER	0	0.007	-0.032	31.156	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	293	ALA	0	-0.045	-0.001	33.674	0.001	0.001	0.000	0.000	0.000	0.000
255	A	294	THR	0	-0.019	-0.023	36.894	0.006	0.006	0.000	0.000	0.000	0.000
256	A	295	SER	0	-0.070	-0.031	33.468	0.004	0.004	0.000	0.000	0.000	0.000
257	A	296	THR	0	-0.056	-0.043	33.860	0.003	0.003	0.000	0.000	0.000	0.000
258	A	297	LYS	1	0.917	0.965	36.578	0.099	0.099	0.000	0.000	0.000	0.000
259	A	298	SER	0	0.029	0.024	37.312	0.005	0.005	0.000	0.000	0.000	0.000
260	A	299	PRO	0	0.012	0.005	40.028	0.000	0.000	0.000	0.000	0.000	0.000
261	A	300	ILE	0	0.019	0.007	38.310	0.004	0.004	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.016	-0.005	41.846	0.001	0.001	0.000	0.000	0.000	0.000
263	A	302	LEU	0	0.059	0.015	43.683	0.000	0.000	0.000	0.000	0.000	0.000
264	A	303	GLY	0	0.044	0.022	40.200	0.000	0.000	0.000	0.000	0.000	0.000
265	A	304	SER	0	-0.001	-0.002	40.639	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	305	LEU	0	-0.016	0.006	42.570	0.000	0.000	0.000	0.000	0.000	0.000
267	A	306	ALA	0	0.042	0.012	40.680	0.001	0.001	0.000	0.000	0.000	0.000
268	A	307	HIS	0	-0.004	-0.001	38.506	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	308	GLN	0	0.014	-0.006	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	309	ILE	0	0.044	0.025	43.756	0.002	0.002	0.000	0.000	0.000	0.000
271	A	310	TYR	0	0.028	-0.016	39.316	0.001	0.001	0.000	0.000	0.000	0.000
272	A	311	ARG	1	0.852	0.923	37.338	0.084	0.084	0.000	0.000	0.000	0.000
273	A	312	MET	0	-0.034	-0.026	41.901	0.003	0.003	0.000	0.000	0.000	0.000
274	A	313	MET	0	-0.023	0.014	42.300	0.002	0.002	0.000	0.000	0.000	0.000
275	A	314	CYS	0	-0.097	-0.046	39.389	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ALA	0	-0.035	-0.011	41.865	0.002	0.002	0.000	0.000	0.000	0.000
277	A	316	LYS	1	0.938	0.967	44.975	0.047	0.047	0.000	0.000	0.000	0.000
278	A	317	GLY	0	0.028	0.024	44.604	0.002	0.002	0.000	0.000	0.000	0.000
279	A	318	TYR	0	0.045	0.007	43.011	0.001	0.001	0.000	0.000	0.000	0.000
280	A	319	SER	0	0.019	0.020	39.196	0.000	0.000	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.959	0.987	37.671	0.033	0.033	0.000	0.000	0.000	0.000
282	A	321	LYS	1	0.868	0.942	38.546	0.040	0.040	0.000	0.000	0.000	0.000
283	A	322	ASP	-1	-0.698	-0.791	36.534	-0.061	-0.061	0.000	0.000	0.000	0.000
284	A	323	PHE	0	0.056	0.032	35.766	0.003	0.003	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.018	-0.021	38.911	0.003	0.003	0.000	0.000	0.000	0.000
286	A	325	SER	0	-0.046	-0.060	41.245	0.003	0.003	0.000	0.000	0.000	0.000
287	A	326	VAL	0	0.013	-0.007	43.120	0.002	0.002	0.000	0.000	0.000	0.000
288	A	327	PHE	0	0.004	0.000	44.911	0.002	0.002	0.000	0.000	0.000	0.000
289	A	328	GLN	0	0.002	-0.002	46.997	0.000	0.000	0.000	0.000	0.000	0.000
290	A	329	PHE	0	-0.038	-0.019	46.814	0.001	0.001	0.000	0.000	0.000	0.000
291	A	330	LEU	0	0.013	0.013	47.995	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	ARG	1	0.899	0.968	50.929	0.027	0.027	0.000	0.000	0.000	0.000
293	A	332	GLU	-1	-0.828	-0.874	53.255	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	333	GLU	-1	-0.985	-0.997	53.512	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	334	GLU	-1	-0.957	-0.975	57.331	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	335	THR	0	-0.039	-0.016	60.409	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:MET)