FMO DATABASE

FMODB ID: N9G7Q

Calculation Name: 2ZO6-A-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: GYS

PDB ID: 2ZO6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2657385.631275
FMO2-HF: Nuclear repulsion	2571507.36121
FMO2-HF: Total energy	-85878.270065
FMO2-MP2: Total energy	-86125.403096

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-14.305	-6.433	16.392	-9.822	-14.441	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.010

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	3	VAL	0	-0.009	0.005	3.574	-1.603	0.703	-0.013	-1.070	-1.223	0.002
4	A	4	ILE	0	-0.004	0.009	3.242	0.285	1.313	0.037	-0.360	-0.705	0.001
5	A	5	LYS	1	0.831	0.890	4.642	1.088	1.128	-0.001	-0.011	-0.028	0.000
6	A	6	PRO	0	0.052	0.003	7.395	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.867	-0.915	9.670	-0.240	-0.240	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.067	0.009	8.368	-0.196	-0.196	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.976	0.984	12.543	0.429	0.429	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.010	0.006	12.894	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.811	0.890	16.084	0.415	0.415	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.009	-0.005	16.864	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.052	0.029	20.419	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.005	0.015	22.358	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.789	-0.883	24.942	-0.193	-0.193	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.033	-0.001	27.554	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.009	0.023	30.169	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	-0.003	32.401	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.019	-0.021	35.029	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.001	0.013	37.519	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.066	-0.030	35.744	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.844	-0.916	33.981	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.054	-0.040	28.794	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.023	-0.039	28.616	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.065	-0.027	26.558	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.841	-0.894	24.990	-0.246	-0.246	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.030	0.005	23.904	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.870	-0.928	20.549	-0.332	-0.332	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.060	0.033	18.974	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.077	-0.041	16.675	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.046	0.008	14.200	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.871	0.935	11.840	0.217	0.217	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.013	0.003	7.051	0.068	0.068	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.012	-0.010	3.064	-2.107	-0.666	0.401	-0.494	-1.348	-0.002
35	A	35	GLU	-1	-0.866	-0.922	8.043	0.041	0.041	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.014	0.009	10.419	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.873	0.940	11.690	0.282	0.282	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.000	-0.001	14.364	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.948	0.973	16.366	0.298	0.298	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.006	0.001	18.822	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.047	-0.018	21.594	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.027	-0.012	22.840	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.741	-0.857	26.657	-0.154	-0.154	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.031	-0.008	29.324	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.065	-0.053	29.988	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.845	0.922	32.082	0.188	0.188	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.050	0.030	33.803	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.018	0.018	35.767	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.030	-0.032	36.153	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.005	30.963	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.014	-0.002	35.694	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.007	0.001	31.128	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.017	32.471	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.046	0.015	25.635	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.795	-0.880	27.485	-0.218	-0.218	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.034	-0.008	26.734	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.029	0.009	25.819	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.017	0.023	23.920	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.036	-0.031	20.640	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.016	0.021	19.926	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.055	0.023	19.468	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	63	GYS	1	-0.099	-0.073	16.793	0.289	0.289	0.000	0.000	0.000	0.000
63	A	65	ASN	-1	0.160	0.063	10.760	-0.754	-0.754	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.778	0.876	10.746	0.664	0.664	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.022	0.024	7.196	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.079	-0.030	7.539	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	69	THR	0	0.004	-0.019	8.530	0.240	0.240	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.817	0.905	7.670	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.003	-0.033	5.548	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.023	0.007	7.374	0.144	0.144	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.888	-0.955	7.159	0.288	0.288	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.914	-0.951	8.172	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.059	-0.013	8.334	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.003	0.000	4.965	-0.273	-0.273	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.746	-0.865	2.387	-3.120	-2.808	1.208	-0.400	-1.120	-0.003
76	A	78	TYR	0	0.010	-0.013	3.687	-1.006	-0.623	0.016	-0.143	-0.256	-0.001
77	A	79	PHE	0	0.029	0.008	6.285	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.837	0.895	2.257	0.383	1.399	2.475	-0.886	-2.605	-0.001
79	A	81	GLN	0	-0.044	-0.041	2.213	-4.539	-0.936	4.205	-3.459	-4.349	-0.017
80	A	82	CYS	0	-0.050	0.004	3.294	0.651	0.750	0.005	0.210	-0.314	0.000
81	A	83	PHE	0	-0.061	-0.002	3.708	0.524	1.078	0.001	-0.219	-0.335	0.000
82	A	84	PRO	0	0.043	-0.006	1.894	-5.474	-8.384	8.058	-2.990	-2.158	-0.032
83	A	85	GLY	0	0.001	0.001	5.401	0.107	0.107	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.016	0.032	7.473	0.220	0.220	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.037	-0.055	9.373	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.033	0.028	11.659	0.053	0.053	0.000	0.000	0.000	0.000
87	A	89	TRP	0	-0.070	-0.032	14.632	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.776	-0.864	17.203	-0.260	-0.260	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.785	0.879	17.694	0.423	0.423	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.847	0.924	22.500	0.202	0.202	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.003	-0.014	23.474	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.791	-0.890	27.582	-0.166	-0.166	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.006	-0.009	29.216	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.795	-0.883	32.675	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.794	-0.891	35.447	-0.131	-0.131	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.013	-0.007	36.678	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.024	0.000	35.073	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.026	-0.009	31.091	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.020	0.004	29.213	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.028	-0.015	26.041	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.005	0.017	23.302	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.827	0.891	21.468	0.254	0.254	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.032	0.011	17.874	0.020	0.020	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.831	-0.898	15.083	-0.539	-0.539	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.063	-0.011	11.274	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.013	-0.043	11.656	-0.159	-0.159	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.020	-0.024	7.123	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.879	0.941	11.081	0.598	0.598	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.062	0.027	12.290	0.023	0.023	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.037	-0.027	10.944	-0.249	-0.249	0.000	0.000	0.000	0.000
111	A	113	CYS	0	-0.036	-0.002	12.306	0.028	0.028	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.064	0.018	7.870	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.821	-0.876	12.792	-0.383	-0.383	0.000	0.000	0.000	0.000
114	A	116	HIS	0	0.013	0.009	15.274	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.880	0.949	16.787	0.354	0.354	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.025	-0.017	19.579	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.014	-0.006	21.768	0.029	0.029	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.022	-0.023	24.628	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.849	-0.908	27.227	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.006	-0.019	30.522	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.028	-0.005	33.000	0.008	0.008	0.000	0.000	0.000	0.000
122	A	124	PHE	0	0.021	-0.004	31.857	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.051	0.049	37.881	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.836	-0.936	40.680	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.036	-0.017	42.959	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.022	-0.028	36.998	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.006	-0.025	35.506	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.002	0.010	31.579	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.034	0.008	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLN	0	-0.004	0.008	38.233	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.067	-0.028	35.500	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.871	0.955	36.971	0.111	0.111	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.048	-0.045	31.727	0.006	0.006	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.032	-0.015	33.295	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.025	0.024	29.015	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.020	-0.033	25.121	0.008	0.008	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.859	-0.918	27.009	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.074	-0.044	23.101	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.011	-0.004	21.140	0.007	0.007	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.086	-0.068	18.844	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.767	-0.816	16.136	-0.500	-0.500	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.828	0.908	17.158	0.242	0.242	0.000	0.000	0.000	0.000
143	A	145	MET	0	-0.015	0.011	12.470	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.018	-0.024	15.829	0.047	0.047	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.055	0.031	12.606	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.889	0.942	15.340	0.270	0.270	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.847	-0.931	17.424	-0.248	-0.248	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.018	0.000	14.426	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.033	0.009	13.208	-0.111	-0.111	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.023	0.004	11.163	0.033	0.033	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.906	0.933	14.277	0.348	0.348	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.042	0.010	16.430	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.869	-0.912	17.712	-0.277	-0.277	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.765	-0.881	20.438	-0.293	-0.293	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.004	0.023	22.342	0.007	0.007	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.005	0.008	24.074	0.010	0.010	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.048	0.021	25.845	0.011	0.011	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.038	-0.005	28.347	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.861	0.920	28.703	0.176	0.176	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.018	0.012	33.292	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.013	-0.004	36.784	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.003	0.004	39.921	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.051	-0.020	38.091	0.004	0.004	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.012	0.017	37.600	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.090	-0.072	32.218	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.027	-0.008	33.279	0.010	0.010	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.838	0.908	30.061	0.127	0.127	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.077	-0.039	27.794	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.001	0.006	26.942	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.007	-0.005	21.446	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.019	-0.001	22.576	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.036	-0.012	17.800	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.031	-0.007	18.137	0.022	0.022	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.020	-0.051	13.560	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.006	-0.009	13.922	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.030	0.007	9.042	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.795	0.888	10.693	0.674	0.674	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.892	0.925	5.632	0.902	0.902	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.973	0.992	9.638	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	182	ILE	0	0.019	0.013	6.138	0.076	0.076	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.057	-0.018	6.163	0.084	0.084	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.016	-0.012	5.763	0.121	0.121	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.008	0.001	7.205	-0.350	-0.350	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.009	0.011	8.402	0.110	0.110	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.073	0.017	10.181	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.012	-0.016	12.954	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	189	HIS	0	0.036	0.037	10.700	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	190	PHE	0	0.031	0.017	14.566	0.020	0.020	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.015	0.001	11.429	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.010	0.032	14.787	0.032	0.032	0.000	0.000	0.000	0.000
191	A	193	HIS	1	0.753	0.847	15.345	0.403	0.403	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.906	0.919	18.409	0.241	0.241	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.006	0.012	20.283	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.034	-0.008	21.689	0.029	0.029	0.000	0.000	0.000	0.000
195	A	197	SER	0	0.006	-0.015	24.129	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.008	0.010	26.781	0.014	0.014	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.043	0.019	29.961	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.028	-0.014	32.603	0.014	0.014	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.043	0.021	35.363	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	THR	0	0.012	0.001	33.851	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.813	0.904	31.510	0.147	0.147	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.001	-0.002	27.383	0.005	0.005	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.008	0.007	26.032	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.001	-0.012	21.792	0.010	0.010	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.019	-0.014	20.310	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.742	-0.848	15.962	-0.513	-0.513	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.808	-0.860	16.184	-0.280	-0.280	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.028	-0.015	13.089	0.013	0.013	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.002	-0.008	12.118	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.014	0.016	9.834	0.035	0.035	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.010	-0.010	11.868	0.063	0.063	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.054	0.007	14.119	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.028	0.058	16.612	0.034	0.034	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.030	-0.030	19.473	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.012	-0.022	21.448	0.014	0.014	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.010	0.003	17.288	-0.007	-0.007	0.000	0.000	0.000	0.000

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