FMO DATABASE

FMODB ID: YNM92

Calculation Name: 2EUC-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EUC

Chain ID: A

ChEMBL ID:

UniProt ID: O34626

Base Structure: X-ray

Registration Date: 2025-07-08

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	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-938831.891722
FMO2-HF: Nuclear repulsion	893510.016245
FMO2-HF: Total energy	-45321.875477
FMO2-MP2: Total energy	-45453.94994

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.
-6.451	-2.332	3.553	-4.048	-3.627	-0.021

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 : 0.181 / q_NPA : 0.050

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].
4	A	2	GLN	0	-0.154	0.053	3.663	0.158	0.685	0.002	-0.200	-0.329	0.000
5	A	3	TYR	0	0.112	-0.071	3.876	-2.639	-0.583	-0.008	-1.348	-0.701	0.008
6	A	3	TYR	0	-0.107	0.058	7.307	0.204	0.204	0.000	0.000	0.000	0.000
7	A	4	PHE	0	0.067	-0.095	6.980	0.246	0.246	0.000	0.000	0.000	0.000
8	A	4	PHE	0	-0.052	0.139	5.700	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	5	SER	0	0.081	-0.052	9.701	0.008	0.008	0.000	0.000	0.000	0.000
10	A	5	SER	0	-0.036	0.060	14.015	0.031	0.031	0.000	0.000	0.000	0.000
11	A	6	PRO	0	0.034	-0.096	13.312	0.042	0.042	0.000	0.000	0.000	0.000
12	A	7	GLU	0	0.169	0.012	15.750	0.045	0.045	0.000	0.000	0.000	0.000
13	A	7	GLU	-1	-0.920	-0.799	17.718	-0.327	-0.327	0.000	0.000	0.000	0.000
14	A	8	GLN	0	0.063	-0.095	13.613	0.087	0.087	0.000	0.000	0.000	0.000
15	A	8	GLN	0	-0.047	0.120	12.313	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	9	GLN	0	0.088	-0.098	13.729	0.057	0.057	0.000	0.000	0.000	0.000
17	A	9	GLN	0	-0.117	0.069	11.690	0.093	0.093	0.000	0.000	0.000	0.000
18	A	10	TYR	0	0.084	-0.090	14.367	0.057	0.057	0.000	0.000	0.000	0.000
19	A	10	TYR	0	-0.107	0.073	18.874	0.004	0.004	0.000	0.000	0.000	0.000
20	A	11	ASN	0	0.104	-0.068	17.914	0.040	0.040	0.000	0.000	0.000	0.000
21	A	11	ASN	0	-0.130	0.044	17.836	0.030	0.030	0.000	0.000	0.000	0.000
22	A	12	ALA	0	0.112	-0.103	14.955	0.049	0.049	0.000	0.000	0.000	0.000
23	A	12	ALA	0	-0.045	0.120	14.563	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	13	TRP	0	0.131	-0.080	16.480	0.049	0.049	0.000	0.000	0.000	0.000
25	A	13	TRP	0	-0.094	0.085	17.227	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	14	ILE	0	0.004	-0.130	18.500	0.030	0.030	0.000	0.000	0.000	0.000
27	A	14	ILE	0	-0.087	0.107	21.372	0.000	0.000	0.000	0.000	0.000	0.000
28	A	15	VAL	0	0.081	-0.096	19.833	0.020	0.020	0.000	0.000	0.000	0.000
29	A	15	VAL	0	-0.063	0.109	18.852	0.001	0.001	0.000	0.000	0.000	0.000
30	A	16	SER	0	0.052	-0.096	19.174	0.025	0.025	0.000	0.000	0.000	0.000
31	A	16	SER	0	-0.047	0.072	17.704	0.008	0.008	0.000	0.000	0.000	0.000
32	A	17	ASP	0	0.073	-0.066	20.289	0.023	0.023	0.000	0.000	0.000	0.000
33	A	17	ASP	-1	-0.845	-0.790	22.450	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	18	LEU	0	0.059	-0.122	23.308	0.012	0.012	0.000	0.000	0.000	0.000
35	A	18	LEU	0	-0.060	0.119	24.684	0.000	0.000	0.000	0.000	0.000	0.000
36	A	19	VAL	0	0.089	-0.086	23.985	0.006	0.006	0.000	0.000	0.000	0.000
37	A	19	VAL	0	-0.037	0.132	22.233	0.001	0.001	0.000	0.000	0.000	0.000
38	A	20	LYS	0	0.128	-0.092	24.238	0.014	0.014	0.000	0.000	0.000	0.000
39	A	20	LYS	1	0.690	0.980	23.773	0.065	0.065	0.000	0.000	0.000	0.000
40	A	21	GLN	0	0.031	-0.121	25.620	0.009	0.009	0.000	0.000	0.000	0.000
41	A	21	GLN	0	-0.155	0.036	27.144	0.003	0.003	0.000	0.000	0.000	0.000
42	A	22	ILE	0	0.087	-0.089	28.330	0.001	0.001	0.000	0.000	0.000	0.000
43	A	22	ILE	0	-0.062	0.103	27.923	0.001	0.001	0.000	0.000	0.000	0.000
44	A	23	PHE	0	0.121	-0.070	28.595	0.003	0.003	0.000	0.000	0.000	0.000
45	A	23	PHE	0	-0.104	0.087	28.038	0.001	0.001	0.000	0.000	0.000	0.000
46	A	24	HIS	0	0.036	-0.071	29.810	0.006	0.006	0.000	0.000	0.000	0.000
47	A	24	HIS	0	-0.155	0.043	30.249	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	25	LYS	0	0.044	-0.153	31.699	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	25	LYS	1	0.773	0.996	33.213	0.035	0.035	0.000	0.000	0.000	0.000
50	A	26	ARG	0	0.095	-0.068	33.374	0.000	0.000	0.000	0.000	0.000	0.000
51	A	26	ARG	1	0.794	1.036	31.908	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	27	ALA	0	0.020	-0.120	33.870	0.003	0.003	0.000	0.000	0.000	0.000
53	A	27	ALA	0	-0.059	0.113	33.001	0.001	0.001	0.000	0.000	0.000	0.000
54	A	28	GLY	0	0.002	-0.099	34.523	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	29	CYS	0	0.067	0.024	33.497	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	29	CYS	0	-0.112	0.075	32.627	0.001	0.001	0.000	0.000	0.000	0.000
57	A	30	SER	0	0.044	-0.088	29.219	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	30	SER	0	0.014	0.085	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	31	PRO	0	-0.037	-0.092	25.146	0.004	0.004	0.000	0.000	0.000	0.000
60	A	32	GLY	0	0.005	0.004	25.230	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	33	ILE	0	0.072	-0.001	20.450	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	33	ILE	0	-0.066	0.095	18.309	0.001	0.001	0.000	0.000	0.000	0.000
63	A	34	HIS	0	0.131	-0.066	20.821	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	34	HIS	0	-0.075	0.082	21.310	0.009	0.009	0.000	0.000	0.000	0.000
65	A	35	GLU	0	0.109	-0.093	21.789	0.010	0.010	0.000	0.000	0.000	0.000
66	A	35	GLU	-1	-0.971	-0.836	25.778	0.044	0.044	0.000	0.000	0.000	0.000
67	A	36	LEU	0	0.115	-0.110	22.869	0.002	0.002	0.000	0.000	0.000	0.000
68	A	36	LEU	0	-0.114	0.096	21.299	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	37	ALA	0	0.037	-0.080	19.575	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	37	ALA	0	-0.044	0.098	18.981	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	38	VAL	0	0.108	-0.093	20.828	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	38	VAL	0	-0.101	0.083	23.408	0.002	0.002	0.000	0.000	0.000	0.000
73	A	39	PHE	0	0.141	-0.043	23.803	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	39	PHE	0	-0.129	0.045	25.423	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	40	ALA	0	0.069	-0.115	22.223	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	40	ALA	0	-0.065	0.090	21.469	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	41	GLU	0	0.076	-0.092	22.426	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	41	GLU	-1	-0.929	-0.817	21.263	0.097	0.097	0.000	0.000	0.000	0.000
79	A	42	GLU	0	0.084	-0.088	23.125	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	42	GLU	-1	-0.965	-0.861	26.736	0.066	0.066	0.000	0.000	0.000	0.000
81	A	43	HIS	0	0.013	-0.114	26.790	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	43	HIS	0	-0.120	0.050	27.948	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	44	PHE	0	-0.024	-0.091	25.814	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	44	PHE	0	-0.093	0.057	24.914	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	45	HIS	0	0.135	-0.042	23.560	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	45	HIS	0	-0.203	0.037	23.711	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	46	ILE	0	0.123	-0.115	20.506	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	46	ILE	0	-0.134	0.070	18.993	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	47	ASP	0	0.131	-0.073	17.109	0.012	0.012	0.000	0.000	0.000	0.000
90	A	47	ASP	-1	-0.926	-0.793	14.927	0.121	0.121	0.000	0.000	0.000	0.000
91	A	48	ILE	0	0.063	-0.094	16.212	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	48	ILE	0	-0.048	0.102	16.345	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	49	ASP	0	0.079	-0.118	13.208	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	49	ASP	-1	-0.982	-0.843	12.388	0.333	0.333	0.000	0.000	0.000	0.000
95	A	50	PHE	0	0.145	-0.061	10.879	0.024	0.024	0.000	0.000	0.000	0.000
96	A	50	PHE	0	-0.088	0.082	11.115	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	51	VAL	0	0.080	-0.092	11.114	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	51	VAL	0	-0.137	0.085	15.221	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	52	PHE	0	0.064	-0.100	12.428	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	52	PHE	0	-0.066	0.078	12.502	0.002	0.002	0.000	0.000	0.000	0.000
101	A	53	SER	0	0.029	-0.106	8.074	-0.095	-0.095	0.000	0.000	0.000	0.000
102	A	53	SER	0	-0.027	0.078	7.097	0.076	0.076	0.000	0.000	0.000	0.000
103	A	54	ILE	0	0.030	-0.079	7.760	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	54	ILE	0	-0.123	0.089	8.733	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	55	ILE	0	0.142	-0.097	9.852	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	55	ILE	0	-0.166	0.063	12.944	0.008	0.008	0.000	0.000	0.000	0.000
107	A	56	MET	0	0.006	-0.119	10.212	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	56	MET	0	-0.092	0.083	9.954	0.036	0.036	0.000	0.000	0.000	0.000
109	A	57	ASN	0	0.143	-0.042	6.437	0.039	0.039	0.000	0.000	0.000	0.000
110	A	57	ASN	0	-0.176	0.015	4.404	0.364	0.384	-0.001	-0.006	-0.013	0.000
111	A	58	ILE	0	0.055	-0.106	4.701	-0.617	-0.509	-0.002	-0.006	-0.101	0.000
112	A	58	ILE	0	-0.116	0.089	7.455	0.024	0.024	0.000	0.000	0.000	0.000
113	A	59	GLY	0	0.032	-0.083	4.363	-0.193	-0.161	-0.002	-0.015	-0.015	0.000
114	A	60	ASP	0	0.081	0.009	3.969	-0.725	-0.459	0.002	-0.115	-0.154	-0.001
115	A	60	ASP	-1	-0.912	-0.819	2.412	-3.427	-2.326	3.564	-2.353	-2.312	-0.028
116	A	61	ILE	0	0.051	-0.096	5.053	0.154	0.163	-0.002	-0.005	-0.002	0.000
117	A	61	ILE	0	-0.089	0.086	7.889	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	62	GLU	0	0.109	-0.100	7.921	-0.211	-0.211	0.000	0.000	0.000	0.000
119	A	62	GLU	-1	-0.918	-0.836	10.597	0.270	0.270	0.000	0.000	0.000	0.000
120	A	63	PHE	0	0.050	-0.052	10.321	-0.095	-0.095	0.000	0.000	0.000	0.000
121	A	63	PHE	0	-0.152	0.057	13.481	0.016	0.016	0.000	0.000	0.000	0.000
122	A	64	ALA	0	0.128	-0.122	8.557	0.047	0.047	0.000	0.000	0.000	0.000
123	A	64	ALA	0	-0.089	0.114	8.029	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	65	LEU	0	0.168	-0.048	9.927	-0.147	-0.147	0.000	0.000	0.000	0.000
125	A	65	LEU	0	-0.131	0.066	13.973	0.010	0.010	0.000	0.000	0.000	0.000
126	A	66	THR	0	-0.081	-0.114	12.688	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	66	THR	0	-0.036	0.056	13.674	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	67	ASP	0	0.106	-0.119	15.304	0.011	0.011	0.000	0.000	0.000	0.000
129	A	67	ASP	-1	-0.904	-0.819	18.946	-0.287	-0.287	0.000	0.000	0.000	0.000
130	A	68	GLU	0	0.011	-0.154	16.415	0.032	0.032	0.000	0.000	0.000	0.000
131	A	68	GLU	-1	-0.944	-0.835	15.432	-0.186	-0.186	0.000	0.000	0.000	0.000
132	A	69	ILE	0	0.087	-0.071	13.617	0.070	0.070	0.000	0.000	0.000	0.000
133	A	69	ILE	0	-0.097	0.105	10.211	0.000	0.000	0.000	0.000	0.000	0.000
134	A	70	GLU	0	0.119	-0.114	14.849	0.020	0.020	0.000	0.000	0.000	0.000
135	A	70	GLU	-1	-0.919	-0.818	18.476	-0.245	-0.245	0.000	0.000	0.000	0.000
136	A	71	LYS	0	0.066	-0.081	18.170	0.021	0.021	0.000	0.000	0.000	0.000
137	A	71	LYS	1	0.851	1.051	19.172	0.128	0.128	0.000	0.000	0.000	0.000
138	A	72	LYS	0	0.044	-0.103	17.135	0.026	0.026	0.000	0.000	0.000	0.000
139	A	72	LYS	1	0.730	0.976	14.839	0.013	0.013	0.000	0.000	0.000	0.000
140	A	73	LEU	0	0.048	-0.107	17.728	0.037	0.037	0.000	0.000	0.000	0.000
141	A	73	LEU	0	-0.058	0.107	14.587	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	74	SER	0	0.046	-0.092	18.527	0.017	0.017	0.000	0.000	0.000	0.000
143	A	74	SER	0	-0.010	0.084	22.018	0.003	0.003	0.000	0.000	0.000	0.000
144	A	75	GLY	0	0.015	-0.060	21.782	0.013	0.013	0.000	0.000	0.000	0.000
145	A	76	TYR	0	0.069	0.016	21.116	0.015	0.015	0.000	0.000	0.000	0.000
146	A	76	TYR	0	0.009	0.133	17.107	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	77	LEU	0	0.085	-0.099	22.374	0.014	0.014	0.000	0.000	0.000	0.000
148	A	77	LEU	0	-0.077	0.099	21.684	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	78	SER	0	0.019	-0.113	24.105	0.007	0.007	0.000	0.000	0.000	0.000
150	A	78	SER	0	-0.060	0.051	25.774	0.000	0.000	0.000	0.000	0.000	0.000
151	A	79	THR	0	0.010	-0.084	25.781	0.004	0.004	0.000	0.000	0.000	0.000
152	A	79	THR	0	-0.094	0.056	25.295	0.004	0.004	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.075	-0.095	26.255	0.011	0.011	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.099	0.102	23.270	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	81	LEU	0	0.060	-0.105	27.464	0.006	0.006	0.000	0.000	0.000	0.000
156	A	81	LEU	0	-0.088	0.101	27.503	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	82	PRO	0	-0.053	-0.140	29.676	0.001	0.001	0.000	0.000	0.000	0.000
158	A	83	TYR	0	0.026	0.011	31.439	0.003	0.003	0.000	0.000	0.000	0.000
159	A	83	TYR	0	-0.097	0.089	30.244	0.003	0.003	0.000	0.000	0.000	0.000
160	A	84	VAL	0	0.087	-0.108	31.020	0.006	0.006	0.000	0.000	0.000	0.000
161	A	84	VAL	0	-0.079	0.091	29.097	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	85	THR	0	0.061	-0.054	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	85	THR	0	-0.076	0.005	35.522	0.002	0.002	0.000	0.000	0.000	0.000
164	A	86	ALA	0	0.156	-0.097	33.141	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	86	ALA	0	-0.075	0.106	35.619	0.000	0.000	0.000	0.000	0.000	0.000
166	A	87	ASP	0	0.002	-0.101	33.184	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	87	ASP	-1	-0.837	-0.781	35.526	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	88	MET	0	0.122	-0.073	31.430	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	88	MET	0	-0.039	0.182	30.555	0.002	0.002	0.000	0.000	0.000	0.000
170	A	89	PHE	0	0.165	-0.041	28.835	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	89	PHE	0	-0.066	0.106	26.850	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	90	GLU	0	0.061	-0.107	28.494	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	90	GLU	-1	-0.895	-0.804	31.500	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	91	THR	0	0.044	-0.083	29.305	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	91	THR	0	-0.091	0.045	28.876	0.002	0.002	0.000	0.000	0.000	0.000
176	A	92	SER	0	0.020	-0.084	25.798	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	92	SER	0	-0.052	0.050	24.892	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	93	LYS	0	0.085	-0.095	24.458	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	93	LYS	1	0.736	1.002	25.428	0.124	0.124	0.000	0.000	0.000	0.000
180	A	94	ALA	0	0.087	-0.100	25.173	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	94	ALA	0	-0.085	0.109	28.783	0.003	0.003	0.000	0.000	0.000	0.000
182	A	95	ASN	0	0.052	-0.079	24.889	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	95	ASN	0	-0.133	0.033	24.120	0.003	0.003	0.000	0.000	0.000	0.000
184	A	96	ALA	0	0.148	-0.095	21.092	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	96	ALA	0	-0.077	0.110	20.827	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	97	HIS	0	0.043	-0.124	21.174	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	97	HIS	0	-0.078	0.119	24.145	0.013	0.013	0.000	0.000	0.000	0.000
188	A	98	ALA	0	0.127	-0.075	23.313	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	98	ALA	0	-0.085	0.110	24.690	0.005	0.005	0.000	0.000	0.000	0.000
190	A	99	PHE	0	0.050	-0.105	19.905	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	99	PHE	0	-0.032	0.111	14.680	0.003	0.003	0.000	0.000	0.000	0.000
192	A	100	LEU	0	-0.031	-0.129	18.860	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	100	LEU	0	-0.080	0.118	16.352	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	101	SER	0	0.080	-0.079	19.778	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	101	SER	0	-0.065	0.068	23.926	0.008	0.008	0.000	0.000	0.000	0.000
196	A	102	ARG	0	0.071	-0.059	19.863	0.003	0.003	0.000	0.000	0.000	0.000
197	A	102	ARG	1	0.813	1.048	14.121	0.417	0.417	0.000	0.000	0.000	0.000
198	A	103	ARG	0	-0.041	-0.154	21.391	0.017	0.017	0.000	0.000	0.000	0.000
199	A	103	ARG	1	0.829	1.006	20.951	0.197	0.197	0.000	0.000	0.000	0.000
200	A	104	HIS	0	0.131	-0.067	23.499	0.021	0.021	0.000	0.000	0.000	0.000
201	A	104	HIS	0	-0.040	0.087	26.353	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	105	GLY	0	-0.019	-0.085	24.265	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	106	ASN	0	0.116	0.025	25.716	0.013	0.013	0.000	0.000	0.000	0.000
204	A	106	ASN	0	-0.142	0.050	28.116	0.007	0.007	0.000	0.000	0.000	0.000
205	A	107	ALA	0	0.090	-0.118	23.766	0.004	0.004	0.000	0.000	0.000	0.000
206	A	107	ALA	0	-0.038	0.138	23.083	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	108	ALA	0	0.064	-0.087	24.923	0.002	0.002	0.000	0.000	0.000	0.000
208	A	108	ALA	0	-0.062	0.098	27.258	0.004	0.004	0.000	0.000	0.000	0.000
209	A	109	TYR	0	-0.021	-0.124	22.235	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	109	TYR	0	-0.054	0.085	20.001	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	110	HIS	0	0.114	-0.069	22.892	0.027	0.027	0.000	0.000	0.000	0.000
212	A	110	HIS	0	-0.095	0.089	21.997	0.007	0.007	0.000	0.000	0.000	0.000
213	A	111	LEU	0	0.069	-0.116	22.319	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	111	LEU	0	-0.119	0.095	23.751	0.006	0.006	0.000	0.000	0.000	0.000
215	A	112	PHE	0	0.090	-0.080	21.088	0.014	0.014	0.000	0.000	0.000	0.000
216	A	112	PHE	0	-0.107	0.097	16.500	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	113	VAL	0	-0.066	-0.146	22.477	0.026	0.026	0.000	0.000	0.000	0.000
218	A	113	VAL	0	0.037	0.020	24.092	0.001	0.001	0.000	0.000	0.000	0.000

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