FMO DATABASE

FMODB ID: 5NQYZ

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	OptHSide
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	-935614.841323
FMO2-HF: Nuclear repulsion	890293.607805
FMO2-HF: Total energy	-45321.233518
FMO2-MP2: Total energy	-45453.357545

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.
-7.035	-2.389	4.401	-4.518	-4.529	-0.027

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 : 0.214 / q_NPA : 0.068

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	-0.057	0.109	3.088	0.092	0.879	0.103	-0.242	-0.648	0.001
5	A	3	TYR	0	0.130	-0.036	3.852	-1.251	0.730	-0.010	-1.149	-0.823	0.006
6	A	3	TYR	0	-0.092	0.066	7.783	0.145	0.145	0.000	0.000	0.000	0.000
7	A	4	PHE	0	0.044	-0.116	7.229	0.138	0.138	0.000	0.000	0.000	0.000
8	A	4	PHE	0	-0.040	0.143	5.747	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	5	SER	0	0.083	-0.045	9.671	0.038	0.038	0.000	0.000	0.000	0.000
10	A	5	SER	0	-0.034	0.061	13.992	0.025	0.025	0.000	0.000	0.000	0.000
11	A	6	PRO	0	0.051	-0.092	13.312	0.027	0.027	0.000	0.000	0.000	0.000
12	A	7	GLU	0	0.164	-0.001	15.620	0.040	0.040	0.000	0.000	0.000	0.000
13	A	7	GLU	-1	-0.920	-0.788	17.605	-0.302	-0.302	0.000	0.000	0.000	0.000
14	A	8	GLN	0	0.029	-0.121	13.560	0.076	0.076	0.000	0.000	0.000	0.000
15	A	8	GLN	0	-0.020	0.126	12.173	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	9	GLN	0	0.107	-0.089	13.631	0.041	0.041	0.000	0.000	0.000	0.000
17	A	9	GLN	0	-0.136	0.075	11.505	0.089	0.089	0.000	0.000	0.000	0.000
18	A	10	TYR	0	0.094	-0.081	14.300	0.049	0.049	0.000	0.000	0.000	0.000
19	A	10	TYR	0	-0.123	0.069	18.824	0.004	0.004	0.000	0.000	0.000	0.000
20	A	11	ASN	0	0.121	-0.073	18.087	0.033	0.033	0.000	0.000	0.000	0.000
21	A	11	ASN	0	-0.128	0.053	17.760	0.027	0.027	0.000	0.000	0.000	0.000
22	A	12	ALA	0	0.072	-0.110	14.790	0.045	0.045	0.000	0.000	0.000	0.000
23	A	12	ALA	0	-0.039	0.118	14.390	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	13	TRP	0	0.103	-0.098	16.314	0.039	0.039	0.000	0.000	0.000	0.000
25	A	13	TRP	0	-0.106	0.081	17.167	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	14	ILE	0	0.035	-0.122	18.124	0.027	0.027	0.000	0.000	0.000	0.000
27	A	14	ILE	0	-0.100	0.106	21.209	0.000	0.000	0.000	0.000	0.000	0.000
28	A	15	VAL	0	0.090	-0.082	19.863	0.021	0.021	0.000	0.000	0.000	0.000
29	A	15	VAL	0	-0.055	0.119	18.870	0.001	0.001	0.000	0.000	0.000	0.000
30	A	16	SER	0	0.031	-0.112	19.327	0.019	0.019	0.000	0.000	0.000	0.000
31	A	16	SER	0	-0.016	0.093	17.760	0.008	0.008	0.000	0.000	0.000	0.000
32	A	17	ASP	0	0.091	-0.050	20.460	0.020	0.020	0.000	0.000	0.000	0.000
33	A	17	ASP	-1	-0.842	-0.783	22.650	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	18	LEU	0	0.049	-0.125	23.497	0.011	0.011	0.000	0.000	0.000	0.000
35	A	18	LEU	0	-0.076	0.102	24.733	0.000	0.000	0.000	0.000	0.000	0.000
36	A	19	VAL	0	0.110	-0.089	24.116	0.007	0.007	0.000	0.000	0.000	0.000
37	A	19	VAL	0	-0.045	0.129	22.128	0.001	0.001	0.000	0.000	0.000	0.000
38	A	20	LYS	0	0.119	-0.092	24.540	0.013	0.013	0.000	0.000	0.000	0.000
39	A	20	LYS	1	0.725	0.978	23.973	0.061	0.061	0.000	0.000	0.000	0.000
40	A	21	GLN	0	0.036	-0.105	25.762	0.010	0.010	0.000	0.000	0.000	0.000
41	A	21	GLN	0	-0.133	0.047	27.205	0.004	0.004	0.000	0.000	0.000	0.000
42	A	22	ILE	0	0.040	-0.102	28.376	0.003	0.003	0.000	0.000	0.000	0.000
43	A	22	ILE	0	-0.050	0.098	27.600	0.000	0.000	0.000	0.000	0.000	0.000
44	A	23	PHE	0	0.108	-0.070	28.640	0.004	0.004	0.000	0.000	0.000	0.000
45	A	23	PHE	0	-0.094	0.079	27.956	0.000	0.000	0.000	0.000	0.000	0.000
46	A	24	HIS	0	-0.025	-0.114	29.825	0.006	0.006	0.000	0.000	0.000	0.000
47	A	24	HIS	0	-0.150	0.029	30.395	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	25	LYS	0	0.113	-0.093	31.770	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	25	LYS	1	0.805	1.007	33.340	0.036	0.036	0.000	0.000	0.000	0.000
50	A	26	ARG	0	0.081	-0.033	33.477	0.001	0.001	0.000	0.000	0.000	0.000
51	A	26	ARG	1	0.834	1.048	32.186	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	27	ALA	0	0.009	-0.121	33.416	0.001	0.001	0.000	0.000	0.000	0.000
53	A	27	ALA	0	-0.045	0.108	32.786	0.001	0.001	0.000	0.000	0.000	0.000
54	A	28	GLY	0	-0.002	-0.116	34.793	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	29	CYS	0	0.092	0.069	33.891	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	29	CYS	0	-0.165	0.035	33.179	0.001	0.001	0.000	0.000	0.000	0.000
57	A	30	SER	0	0.060	-0.115	29.749	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	30	SER	0	0.012	0.081	28.744	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	31	PRO	0	-0.072	-0.086	25.252	0.004	0.004	0.000	0.000	0.000	0.000
60	A	32	GLY	0	0.084	0.049	25.118	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	33	ILE	0	0.086	0.017	20.427	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	33	ILE	0	-0.064	0.093	18.345	0.001	0.001	0.000	0.000	0.000	0.000
63	A	34	HIS	0	0.136	-0.068	20.656	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	34	HIS	0	-0.081	0.081	21.323	0.008	0.008	0.000	0.000	0.000	0.000
65	A	35	GLU	0	0.144	-0.078	21.807	0.005	0.005	0.000	0.000	0.000	0.000
66	A	35	GLU	-1	-1.038	-0.871	25.849	0.030	0.030	0.000	0.000	0.000	0.000
67	A	36	LEU	0	0.072	-0.170	23.166	0.004	0.004	0.000	0.000	0.000	0.000
68	A	36	LEU	0	-0.087	0.103	21.745	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	37	ALA	0	0.126	-0.038	19.922	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	37	ALA	0	-0.063	0.119	19.055	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	38	VAL	0	0.060	-0.137	21.073	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	38	VAL	0	-0.092	0.092	23.374	0.002	0.002	0.000	0.000	0.000	0.000
73	A	39	PHE	0	0.096	-0.061	23.727	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	39	PHE	0	-0.104	0.062	25.482	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	40	ALA	0	0.066	-0.112	22.197	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	40	ALA	0	-0.075	0.101	21.479	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	41	GLU	0	0.068	-0.095	22.358	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	41	GLU	-1	-0.991	-0.848	20.948	0.053	0.053	0.000	0.000	0.000	0.000
79	A	42	GLU	0	0.090	-0.086	23.071	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	42	GLU	-1	-0.982	-0.869	26.832	0.041	0.041	0.000	0.000	0.000	0.000
81	A	43	HIS	0	0.009	-0.110	26.745	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	43	HIS	0	-0.148	0.039	27.906	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	44	PHE	0	0.002	-0.069	25.745	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	44	PHE	0	-0.134	0.042	24.862	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	45	HIS	0	0.181	-0.048	23.838	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	45	HIS	0	-0.166	0.055	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	46	ILE	0	0.089	-0.112	20.803	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	46	ILE	0	-0.127	0.056	19.146	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	47	ASP	0	0.178	-0.074	17.043	0.019	0.019	0.000	0.000	0.000	0.000
90	A	47	ASP	-1	-0.988	-0.803	15.206	0.027	0.027	0.000	0.000	0.000	0.000
91	A	48	ILE	0	0.086	-0.087	15.817	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	48	ILE	0	0.014	0.148	16.289	0.001	0.001	0.000	0.000	0.000	0.000
93	A	49	ASP	0	0.060	-0.133	13.318	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	49	ASP	-1	-1.002	-0.844	12.542	0.233	0.233	0.000	0.000	0.000	0.000
95	A	50	PHE	0	0.127	-0.073	11.184	0.000	0.000	0.000	0.000	0.000	0.000
96	A	50	PHE	0	-0.103	0.066	11.135	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	51	VAL	0	0.060	-0.104	11.178	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	51	VAL	0	-0.132	0.070	15.214	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	52	PHE	0	0.074	-0.098	12.481	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	52	PHE	0	-0.068	0.077	12.505	0.005	0.005	0.000	0.000	0.000	0.000
101	A	53	SER	0	0.041	-0.108	8.203	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	53	SER	0	-0.037	0.085	7.236	0.035	0.035	0.000	0.000	0.000	0.000
103	A	54	ILE	0	0.039	-0.068	7.872	-0.159	-0.159	0.000	0.000	0.000	0.000
104	A	54	ILE	0	-0.119	0.091	8.948	0.000	0.000	0.000	0.000	0.000	0.000
105	A	55	ILE	0	0.121	-0.074	9.648	-0.142	-0.142	0.000	0.000	0.000	0.000
106	A	55	ILE	0	-0.168	0.047	12.787	0.009	0.009	0.000	0.000	0.000	0.000
107	A	56	MET	0	0.061	-0.105	10.201	-0.111	-0.111	0.000	0.000	0.000	0.000
108	A	56	MET	0	-0.102	0.079	10.095	0.037	0.037	0.000	0.000	0.000	0.000
109	A	57	ASN	0	0.131	-0.067	6.465	0.041	0.041	0.000	0.000	0.000	0.000
110	A	57	ASN	0	-0.194	0.010	4.380	0.084	0.099	-0.001	-0.007	-0.005	0.000
111	A	58	ILE	0	0.064	-0.095	4.479	-0.358	-0.211	-0.002	-0.010	-0.135	0.000
112	A	58	ILE	0	-0.113	0.082	7.641	0.020	0.020	0.000	0.000	0.000	0.000
113	A	59	GLY	0	-0.001	-0.081	5.122	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	60	ASP	0	0.114	0.037	4.205	-0.381	-0.232	-0.001	-0.044	-0.104	0.000
115	A	60	ASP	-1	-0.948	-0.841	2.325	-5.189	-3.628	4.314	-3.059	-2.816	-0.034
116	A	61	ILE	0	0.056	-0.104	4.986	0.134	0.140	-0.002	-0.007	0.002	0.000
117	A	61	ILE	0	-0.086	0.090	7.323	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	62	GLU	0	0.130	-0.088	7.609	-0.200	-0.200	0.000	0.000	0.000	0.000
119	A	62	GLU	-1	-1.024	-0.875	10.627	0.118	0.118	0.000	0.000	0.000	0.000
120	A	63	PHE	0	0.050	-0.040	10.195	-0.108	-0.108	0.000	0.000	0.000	0.000
121	A	63	PHE	0	-0.152	0.044	13.708	0.022	0.022	0.000	0.000	0.000	0.000
122	A	64	ALA	0	0.139	-0.140	8.464	0.101	0.101	0.000	0.000	0.000	0.000
123	A	64	ALA	0	-0.080	0.120	8.060	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	65	LEU	0	0.180	-0.045	9.983	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	65	LEU	0	-0.124	0.066	13.544	0.014	0.014	0.000	0.000	0.000	0.000
126	A	66	THR	0	-0.102	-0.132	12.416	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	66	THR	0	-0.016	0.046	13.476	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	67	ASP	0	0.155	-0.093	14.942	0.014	0.014	0.000	0.000	0.000	0.000
129	A	67	ASP	-1	-0.948	-0.830	18.759	-0.294	-0.294	0.000	0.000	0.000	0.000
130	A	68	GLU	0	-0.025	-0.142	16.140	0.042	0.042	0.000	0.000	0.000	0.000
131	A	68	GLU	-1	-0.949	-0.827	14.935	-0.277	-0.277	0.000	0.000	0.000	0.000
132	A	69	ILE	0	0.041	-0.102	13.158	0.069	0.069	0.000	0.000	0.000	0.000
133	A	69	ILE	0	-0.083	0.112	9.929	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	70	GLU	0	0.112	-0.115	14.452	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	70	GLU	-1	-0.950	-0.830	17.891	-0.255	-0.255	0.000	0.000	0.000	0.000
136	A	71	LYS	0	0.107	-0.066	17.820	0.023	0.023	0.000	0.000	0.000	0.000
137	A	71	LYS	1	0.851	1.054	19.188	0.156	0.156	0.000	0.000	0.000	0.000
138	A	72	LYS	0	0.017	-0.099	17.202	0.029	0.029	0.000	0.000	0.000	0.000
139	A	72	LYS	1	0.750	0.978	14.986	0.085	0.085	0.000	0.000	0.000	0.000
140	A	73	LEU	0	0.079	-0.103	17.504	0.034	0.034	0.000	0.000	0.000	0.000
141	A	73	LEU	0	-0.060	0.116	14.354	0.002	0.002	0.000	0.000	0.000	0.000
142	A	74	SER	0	0.036	-0.099	18.350	0.019	0.019	0.000	0.000	0.000	0.000
143	A	74	SER	0	-0.004	0.083	21.627	0.003	0.003	0.000	0.000	0.000	0.000
144	A	75	GLY	0	-0.008	-0.087	21.382	0.015	0.015	0.000	0.000	0.000	0.000
145	A	76	TYR	0	0.094	0.007	21.133	0.018	0.018	0.000	0.000	0.000	0.000
146	A	76	TYR	0	-0.010	0.144	17.122	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	77	LEU	0	0.072	-0.088	22.407	0.016	0.016	0.000	0.000	0.000	0.000
148	A	77	LEU	0	-0.083	0.099	21.850	0.000	0.000	0.000	0.000	0.000	0.000
149	A	78	SER	0	0.014	-0.106	24.218	0.010	0.010	0.000	0.000	0.000	0.000
150	A	78	SER	0	-0.038	0.069	25.839	0.000	0.000	0.000	0.000	0.000	0.000
151	A	79	THR	0	0.010	-0.091	25.904	0.006	0.006	0.000	0.000	0.000	0.000
152	A	79	THR	0	-0.079	0.064	25.365	0.003	0.003	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.075	-0.108	26.454	0.011	0.011	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.082	0.105	23.553	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	81	LEU	0	0.058	-0.093	27.640	0.006	0.006	0.000	0.000	0.000	0.000
156	A	81	LEU	0	-0.109	0.082	27.497	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	82	PRO	0	-0.015	-0.120	29.631	0.003	0.003	0.000	0.000	0.000	0.000
158	A	83	TYR	0	0.051	0.004	31.461	0.002	0.002	0.000	0.000	0.000	0.000
159	A	83	TYR	0	-0.116	0.083	30.368	0.003	0.003	0.000	0.000	0.000	0.000
160	A	84	VAL	0	0.062	-0.101	30.801	0.006	0.006	0.000	0.000	0.000	0.000
161	A	84	VAL	0	-0.092	0.099	29.017	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	85	THR	0	0.038	-0.054	32.187	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	85	THR	0	-0.071	-0.001	35.351	0.000	0.000	0.000	0.000	0.000	0.000
164	A	86	ALA	0	0.182	-0.066	32.959	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	86	ALA	0	-0.078	0.110	35.903	0.000	0.000	0.000	0.000	0.000	0.000
166	A	87	ASP	0	0.013	-0.110	33.217	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	87	ASP	-1	-0.900	-0.822	35.128	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	88	MET	0	0.156	-0.046	31.417	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	88	MET	0	-0.039	0.155	30.656	0.002	0.002	0.000	0.000	0.000	0.000
170	A	89	PHE	0	0.161	-0.059	28.767	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	89	PHE	0	-0.083	0.104	26.803	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	90	GLU	0	0.071	-0.116	28.397	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	90	GLU	-1	-0.875	-0.790	31.545	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	91	THR	0	0.028	-0.087	29.547	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	91	THR	0	-0.088	0.045	29.095	0.002	0.002	0.000	0.000	0.000	0.000
176	A	92	SER	0	0.032	-0.095	25.812	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	92	SER	0	-0.045	0.059	24.725	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	93	LYS	0	0.050	-0.100	24.696	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	93	LYS	1	0.749	1.006	25.656	0.118	0.118	0.000	0.000	0.000	0.000
180	A	94	ALA	0	0.072	-0.095	25.358	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	94	ALA	0	-0.082	0.107	28.910	0.002	0.002	0.000	0.000	0.000	0.000
182	A	95	ASN	0	0.074	-0.094	25.221	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	95	ASN	0	-0.117	0.049	24.464	0.003	0.003	0.000	0.000	0.000	0.000
184	A	96	ALA	0	0.130	-0.079	21.412	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	96	ALA	0	-0.083	0.104	21.072	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	97	HIS	0	0.065	-0.118	21.362	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	97	HIS	0	-0.089	0.117	23.858	0.010	0.010	0.000	0.000	0.000	0.000
188	A	98	ALA	0	0.082	-0.091	23.146	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	98	ALA	0	-0.086	0.108	24.983	0.004	0.004	0.000	0.000	0.000	0.000
190	A	99	PHE	0	0.043	-0.102	20.253	0.004	0.004	0.000	0.000	0.000	0.000
191	A	99	PHE	0	-0.055	0.102	15.097	0.001	0.001	0.000	0.000	0.000	0.000
192	A	100	LEU	0	-0.063	-0.142	18.839	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	100	LEU	0	-0.083	0.109	16.472	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	101	SER	0	0.083	-0.087	19.783	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	101	SER	0	-0.023	0.083	23.399	0.006	0.006	0.000	0.000	0.000	0.000
196	A	102	ARG	0	0.120	-0.034	19.978	0.002	0.002	0.000	0.000	0.000	0.000
197	A	102	ARG	1	0.818	1.054	14.356	0.327	0.327	0.000	0.000	0.000	0.000
198	A	103	ARG	0	-0.039	-0.146	21.518	0.017	0.017	0.000	0.000	0.000	0.000
199	A	103	ARG	1	0.828	1.006	21.116	0.150	0.150	0.000	0.000	0.000	0.000
200	A	104	HIS	0	0.121	-0.072	23.588	0.017	0.017	0.000	0.000	0.000	0.000
201	A	104	HIS	0	-0.037	0.091	26.322	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	105	GLY	0	-0.012	-0.087	24.080	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	106	ASN	0	0.106	0.025	25.586	0.011	0.011	0.000	0.000	0.000	0.000
204	A	106	ASN	0	-0.143	0.050	28.176	0.005	0.005	0.000	0.000	0.000	0.000
205	A	107	ALA	0	0.113	-0.120	23.970	0.005	0.005	0.000	0.000	0.000	0.000
206	A	107	ALA	0	-0.042	0.132	23.321	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	108	ALA	0	0.032	-0.093	24.742	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	108	ALA	0	-0.065	0.109	27.126	0.004	0.004	0.000	0.000	0.000	0.000
209	A	109	TYR	0	0.005	-0.114	21.842	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	109	TYR	0	-0.066	0.082	19.947	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	110	HIS	0	0.129	-0.088	22.552	0.024	0.024	0.000	0.000	0.000	0.000
212	A	110	HIS	0	-0.081	0.111	22.246	0.008	0.008	0.000	0.000	0.000	0.000
213	A	111	LEU	0	0.086	-0.112	21.944	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	111	LEU	0	-0.111	0.092	23.744	0.005	0.005	0.000	0.000	0.000	0.000
215	A	112	PHE	0	0.074	-0.094	21.278	0.010	0.010	0.000	0.000	0.000	0.000
216	A	112	PHE	0	-0.089	0.107	16.666	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	113	VAL	0	-0.032	-0.117	22.568	0.017	0.017	0.000	0.000	0.000	0.000
218	A	113	VAL	0	0.028	0.013	23.889	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)