FMO DATABASE

FMODB ID: 2G52R

Calculation Name: 3MGF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-{(2r)-2-[(1s)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

Ligand 3-letter code: CFY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MGF

Chain ID: A

ChEMBL ID:

UniProt ID: Q6I7B2

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2600888.855964
FMO2-HF: Nuclear repulsion	2516084.376461
FMO2-HF: Total energy	-84804.479503
FMO2-MP2: Total energy	-85049.04252

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
40.001	46.518	2.604	-3.915	-5.206	-0.005

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.941

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	5	ILE	0	0.042	0.039	2.351	1.959	4.876	2.125	-2.085	-2.957	0.010
4	A	6	LYS	1	0.902	0.940	3.118	47.734	49.331	0.165	-0.786	-0.975	-0.005
33	A	35	TYR	0	-0.022	-0.041	2.545	-5.304	-3.366	0.315	-1.039	-1.215	-0.010
78	A	83	LYS	1	0.774	0.876	4.356	28.047	28.112	-0.001	-0.005	-0.059	0.000
5	A	7	PRO	0	0.040	-0.004	5.719	2.002	2.002	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.835	-0.904	8.448	-18.183	-18.183	0.000	0.000	0.000	0.000
7	A	9	MET	0	-0.059	0.009	7.010	-3.197	-3.197	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.958	0.987	10.957	19.447	19.447	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.043	0.003	13.498	-1.490	-1.490	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.917	0.966	16.003	14.515	14.515	0.000	0.000	0.000	0.000
11	A	13	TYR	0	0.017	-0.001	17.440	-0.766	-0.766	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.017	-0.023	21.192	0.352	0.352	0.000	0.000	0.000	0.000
13	A	15	MET	0	0.001	0.010	23.884	-0.201	-0.201	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.811	-0.890	26.571	-10.105	-10.105	0.000	0.000	0.000	0.000
15	A	17	GLY	0	-0.004	-0.016	29.549	-0.222	-0.222	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.002	0.022	31.655	0.167	0.167	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.035	0.014	34.483	-0.166	-0.166	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.033	-0.024	36.760	0.044	0.044	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.011	0.018	39.553	0.184	0.184	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.039	-0.017	38.831	0.041	0.041	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.878	-0.970	36.584	-8.329	-8.329	0.000	0.000	0.000	0.000
22	A	24	PHE	0	-0.028	-0.017	30.115	0.098	0.098	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.001	0.008	30.550	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.008	-0.004	26.711	0.155	0.155	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.892	-0.947	24.374	-12.465	-12.465	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.033	0.006	24.077	0.371	0.371	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.836	-0.875	20.400	-12.795	-12.795	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.047	0.022	18.770	0.540	0.540	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.053	-0.030	15.283	-0.937	-0.937	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.066	0.026	13.527	0.949	0.949	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.828	0.904	11.108	19.886	19.886	0.000	0.000	0.000	0.000
32	A	34	PRO	0	-0.040	-0.026	6.743	0.629	0.629	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.862	-0.928	8.980	-18.715	-18.715	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.002	0.005	11.860	1.228	1.228	0.000	0.000	0.000	0.000
36	A	38	HIS	1	0.792	0.889	13.429	15.884	15.884	0.000	0.000	0.000	0.000
37	A	39	GLN	0	0.001	-0.021	14.264	-1.291	-1.291	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.860	-0.916	16.620	-12.922	-12.922	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.045	-0.018	18.780	-0.781	-0.781	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.010	0.008	21.402	0.338	0.338	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.063	-0.035	22.835	-0.330	-0.330	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.819	0.866	25.769	11.579	11.579	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.024	0.006	29.595	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.012	-0.008	31.893	0.323	0.323	0.000	0.000	0.000	0.000
45	A	47	MET	0	0.010	0.029	34.428	-0.171	-0.171	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.013	-0.016	37.098	0.102	0.102	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.908	0.949	38.677	7.267	7.267	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.007	0.016	40.167	0.171	0.171	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.002	-0.003	41.097	0.045	0.045	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.004	0.001	39.119	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	53	MET	0	-0.008	-0.008	32.296	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.045	-0.012	37.558	0.019	0.019	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.025	-0.017	32.237	0.033	0.033	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.057	0.042	34.749	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.030	-0.001	26.602	-0.251	-0.251	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.754	-0.831	29.455	-9.735	-9.735	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.023	0.000	29.426	-0.232	-0.232	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.020	-0.027	27.528	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.021	0.025	25.602	-0.517	-0.517	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.013	0.017	23.275	-0.644	-0.644	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.021	-0.015	19.520	-0.244	-0.244	0.000	0.000	0.000	0.000
62	A	66	PHE	0	-0.011	-0.020	18.455	-0.631	-0.631	0.000	0.000	0.000	0.000
63	A	68	HIS	0	0.076	0.062	12.380	0.429	0.429	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.796	0.860	13.444	15.407	15.407	0.000	0.000	0.000	0.000
65	A	70	PRO	0	-0.027	0.003	8.332	-0.594	-0.594	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.042	-0.009	8.944	-2.444	-2.444	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.026	0.007	10.595	2.301	2.301	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.898	0.965	10.537	15.847	15.847	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.006	-0.034	10.055	1.318	1.318	0.000	0.000	0.000	0.000
70	A	75	PRO	0	-0.023	0.007	11.308	-1.493	-1.493	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.944	-0.978	11.120	-23.481	-23.481	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.901	-0.952	12.693	-17.813	-17.813	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.046	-0.017	14.078	0.883	0.883	0.000	0.000	0.000	0.000
74	A	79	PRO	0	-0.039	-0.025	11.449	-1.403	-1.403	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.738	-0.863	7.828	-26.150	-26.150	0.000	0.000	0.000	0.000
76	A	81	TYR	0	0.004	-0.017	8.959	-2.161	-2.161	0.000	0.000	0.000	0.000
77	A	82	PHE	0	0.012	-0.001	10.138	-0.447	-0.447	0.000	0.000	0.000	0.000
79	A	84	GLN	0	-0.056	-0.052	5.681	-2.692	-2.692	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.021	0.011	7.664	0.394	0.394	0.000	0.000	0.000	0.000
81	A	86	PHE	0	-0.030	-0.001	6.426	1.553	1.553	0.000	0.000	0.000	0.000
82	A	87	PRO	0	-0.035	-0.034	5.757	-4.417	-4.417	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.860	-0.932	8.190	-26.008	-26.008	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.016	0.016	11.264	1.694	1.694	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.033	-0.009	12.306	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	91	SER	0	0.004	0.007	14.194	0.624	0.624	0.000	0.000	0.000	0.000
87	A	92	TRP	0	-0.049	-0.019	17.522	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.788	-0.876	20.043	-11.806	-11.806	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.847	0.917	20.874	12.184	12.184	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.004	0.017	25.770	0.277	0.277	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.014	-0.013	27.663	-0.250	-0.250	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.953	31.138	-8.394	-8.394	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.014	-0.022	32.114	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.884	-0.939	36.477	-7.400	-7.400	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.842	-0.922	39.527	-7.376	-7.376	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.007	0.001	40.563	0.159	0.159	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.006	0.005	38.420	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.053	-0.018	35.215	-0.137	-0.137	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.021	-0.002	31.503	0.056	0.056	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.028	-0.008	29.902	-0.117	-0.117	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.018	-0.002	24.753	0.048	0.048	0.000	0.000	0.000	0.000
102	A	107	SER	0	-0.025	-0.006	23.962	-0.166	-0.166	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.033	0.011	20.297	0.222	0.222	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.049	-0.028	18.517	0.110	0.110	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.003	0.014	13.182	0.067	0.067	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.015	-0.005	13.545	-0.786	-0.786	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.018	0.000	7.527	-0.297	-0.297	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.941	0.968	11.874	18.021	18.021	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.031	0.024	11.689	0.877	0.877	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.021	-0.026	9.720	-1.336	-1.336	0.000	0.000	0.000	0.000
111	A	116	THR	0	0.007	0.013	10.739	0.941	0.941	0.000	0.000	0.000	0.000
112	A	117	PHE	0	0.002	-0.009	8.191	-0.471	-0.471	0.000	0.000	0.000	0.000
113	A	118	TYR	0	-0.022	-0.014	13.336	1.488	1.488	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.024	-0.021	16.659	0.105	0.105	0.000	0.000	0.000	0.000
115	A	120	LYS	1	0.875	0.946	18.307	12.095	12.095	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.009	-0.012	21.720	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.926	0.956	23.857	10.528	10.528	0.000	0.000	0.000	0.000
118	A	123	PHE	0	0.042	0.009	27.417	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.013	-0.012	29.496	0.227	0.227	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.007	0.012	33.027	-0.120	-0.120	0.000	0.000	0.000	0.000
121	A	126	VAL	0	0.007	-0.013	35.003	0.178	0.178	0.000	0.000	0.000	0.000
122	A	127	ASN	0	0.004	-0.010	38.568	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.038	0.037	34.620	0.043	0.043	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.037	0.031	40.754	0.087	0.087	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.028	-0.021	43.104	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.918	-0.962	44.987	-6.478	-6.478	0.000	0.000	0.000	0.000
127	A	132	GLY	0	0.049	0.029	42.442	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.012	0.003	39.020	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.006	0.002	34.188	-0.141	-0.141	0.000	0.000	0.000	0.000
130	A	135	MET	0	-0.029	-0.014	37.789	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	136	GLN	0	0.002	0.010	40.417	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	137	ASN	0	-0.075	-0.038	36.660	-0.186	-0.186	0.000	0.000	0.000	0.000
133	A	138	GLN	0	0.068	0.043	38.843	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.053	-0.042	34.039	0.091	0.091	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.042	-0.028	34.285	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.813	-0.906	29.450	-9.947	-9.947	0.000	0.000	0.000	0.000
137	A	142	TRP	0	0.010	-0.005	27.205	0.287	0.287	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.909	-0.961	29.365	-8.845	-8.845	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.092	-0.052	26.100	-0.363	-0.363	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.043	0.014	25.010	0.131	0.131	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.045	-0.039	23.027	-0.467	-0.467	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.778	-0.846	20.343	-13.208	-13.208	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.937	0.967	21.990	10.653	10.653	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.012	-0.001	17.643	0.053	0.053	0.000	0.000	0.000	0.000
145	A	150	THR	0	0.010	-0.008	20.949	0.267	0.267	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.007	-0.002	19.468	-0.386	-0.386	0.000	0.000	0.000	0.000
147	A	152	SER	0	0.002	-0.027	21.276	0.506	0.506	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.884	-0.915	22.353	-12.006	-12.006	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.042	-0.012	18.939	-0.196	-0.196	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.035	-0.009	17.987	-0.937	-0.937	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.007	0.003	15.287	0.084	0.084	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.869	0.923	19.390	11.949	11.949	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.033	0.021	21.707	-0.370	-0.370	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.866	-0.906	22.557	-10.517	-10.517	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.017	-0.007	24.545	-0.219	-0.219	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.030	-0.009	26.909	0.127	0.127	0.000	0.000	0.000	0.000
157	A	162	MET	0	-0.070	-0.007	25.883	-0.293	-0.293	0.000	0.000	0.000	0.000
158	A	163	TYR	0	0.038	0.010	29.984	0.364	0.364	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.016	0.002	31.763	-0.296	-0.296	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.881	0.931	31.777	9.353	9.353	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.003	-0.001	35.275	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.898	-0.957	38.525	-7.293	-7.293	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.057	-0.033	40.834	0.104	0.104	0.000	0.000	0.000	0.000
164	A	169	GLY	0	-0.041	-0.017	40.173	0.116	0.116	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.004	0.010	40.912	0.011	0.011	0.000	0.000	0.000	0.000
166	A	171	ASN	0	0.001	-0.014	35.327	-0.257	-0.257	0.000	0.000	0.000	0.000
167	A	172	HIS	0	0.008	-0.001	36.825	0.028	0.028	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.929	0.974	34.650	7.688	7.688	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.045	-0.012	31.641	0.017	0.017	0.000	0.000	0.000	0.000
170	A	175	GLN	0	0.025	0.035	29.671	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	176	PHE	0	0.018	-0.003	24.986	-0.125	-0.125	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.851	0.913	25.570	10.894	10.894	0.000	0.000	0.000	0.000
173	A	178	THR	0	-0.002	0.007	21.089	0.114	0.114	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.029	-0.011	21.851	0.222	0.222	0.000	0.000	0.000	0.000
175	A	180	TYR	0	-0.028	-0.057	16.651	-0.259	-0.259	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.836	0.894	17.868	12.537	12.537	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.034	0.018	13.323	-0.339	-0.339	0.000	0.000	0.000	0.000
178	A	183	ALA	0	-0.016	-0.002	14.413	0.965	0.965	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.866	0.927	10.807	24.921	24.921	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.966	0.982	14.338	15.825	15.825	0.000	0.000	0.000	0.000
181	A	186	ILE	0	0.040	0.026	11.097	-1.012	-1.012	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.008	-0.003	10.385	1.377	1.377	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.879	0.935	11.725	21.637	21.637	0.000	0.000	0.000	0.000
184	A	189	MET	0	0.034	0.039	13.065	-1.163	-1.163	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.014	0.027	14.015	0.239	0.239	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.038	0.016	16.402	0.628	0.628	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.042	-0.034	19.413	-0.441	-0.441	0.000	0.000	0.000	0.000
188	A	193	HIS	0	-0.015	0.015	16.590	-0.561	-0.561	0.000	0.000	0.000	0.000
189	A	194	TYR	0	0.018	0.021	20.015	0.729	0.729	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.003	-0.002	15.835	-0.883	-0.883	0.000	0.000	0.000	0.000
191	A	196	SER	0	0.023	0.031	19.136	0.639	0.639	0.000	0.000	0.000	0.000
192	A	197	HIS	1	0.791	0.861	18.800	12.951	12.951	0.000	0.000	0.000	0.000
193	A	198	ARG	1	0.956	0.976	21.169	12.853	12.853	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.017	-0.002	21.972	-0.570	-0.570	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.014	-0.003	23.879	0.411	0.411	0.000	0.000	0.000	0.000
196	A	201	ARG	1	0.810	0.876	25.515	8.784	8.784	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.909	0.950	28.042	10.102	10.102	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.012	-0.002	30.172	-0.242	-0.242	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.892	-0.933	32.464	-8.162	-8.162	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.010	-0.009	34.981	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	206	ASN	0	-0.007	-0.007	34.160	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	ILE	0	-0.014	0.001	30.136	-0.324	-0.324	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.031	-0.006	27.348	0.271	0.271	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.780	-0.853	25.939	-11.018	-11.018	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.052	-0.038	22.521	0.303	0.303	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.018	-0.004	20.906	-0.607	-0.607	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.753	-0.854	18.087	-14.542	-14.542	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.857	-0.909	17.585	-15.045	-15.045	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.020	-0.011	15.538	0.658	0.658	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.031	-0.024	15.175	-1.261	-1.261	0.000	0.000	0.000	0.000
211	A	216	ALA	0	-0.013	0.000	14.528	0.877	0.877	0.000	0.000	0.000	0.000
212	A	217	HIS	0	-0.061	-0.047	16.439	-0.201	-0.201	0.000	0.000	0.000	0.000
213	A	218	SER	-1	-0.801	-0.897	18.989	-12.420	-12.420	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)