FMO DATABASE

FMODB ID: J2V99

Calculation Name: 2OB5-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OB5

Chain ID: A

ChEMBL ID:

UniProt ID: A9CIE0

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	282
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1402771.323854
FMO2-HF: Nuclear repulsion	1344304.21252
FMO2-HF: Total energy	-58467.111334
FMO2-MP2: Total energy	-58633.901151

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:TYR)

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

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.
-2.229	-0.961	0.175	0.029	-1.473	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.132 / q_NPA : 0.017

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	PHE	0	-0.072	0.102	4.320	0.520	1.033	0.003	-0.226	-0.290	0.000
5	A	-1	GLN	0	0.062	-0.113	3.314	-0.457	1.229	0.000	-0.880	-0.806	0.006
6	A	-1	GLN	0	-0.059	0.109	3.221	-1.609	-2.493	0.174	1.139	-0.430	-0.004
7	A	0	GLY	0	-0.001	-0.111	5.283	-0.558	-0.605	-0.002	-0.004	0.053	0.000
8	A	1	MET	0	0.099	0.025	7.425	0.018	0.018	0.000	0.000	0.000	0.000
9	A	1	MET	0	-0.095	0.092	7.156	0.115	0.115	0.000	0.000	0.000	0.000
10	A	2	LEU	0	0.022	-0.114	8.688	0.164	0.164	0.000	0.000	0.000	0.000
11	A	2	LEU	0	-0.037	0.116	11.892	0.028	0.028	0.000	0.000	0.000	0.000
12	A	3	LYS	0	0.103	-0.106	12.391	0.098	0.098	0.000	0.000	0.000	0.000
13	A	3	LYS	1	0.874	1.059	16.013	0.126	0.126	0.000	0.000	0.000	0.000
14	A	4	ASN	0	0.018	-0.058	14.719	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	4	ASN	0	-0.103	0.045	17.105	0.053	0.053	0.000	0.000	0.000	0.000
16	A	5	ILE	0	0.183	-0.058	13.308	0.056	0.056	0.000	0.000	0.000	0.000
17	A	5	ILE	0	-0.088	0.100	11.967	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	6	ASP	0	0.113	-0.118	10.567	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	6	ASP	-1	-0.840	-0.736	8.937	0.445	0.445	0.000	0.000	0.000	0.000
20	A	7	PRO	0	-0.030	-0.109	5.600	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	8	ALA	0	0.086	0.027	5.316	-0.930	-0.930	0.000	0.000	0.000	0.000
22	A	8	ALA	0	-0.051	0.079	6.594	0.119	0.119	0.000	0.000	0.000	0.000
23	A	9	LEU	0	0.001	-0.144	6.358	-0.283	-0.283	0.000	0.000	0.000	0.000
24	A	9	LEU	0	-0.098	0.120	10.595	0.006	0.006	0.000	0.000	0.000	0.000
25	A	10	ASN	0	0.130	-0.041	8.483	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	10	ASN	0	-0.112	0.053	7.458	0.181	0.181	0.000	0.000	0.000	0.000
27	A	11	ALA	0	0.133	-0.072	8.951	0.306	0.306	0.000	0.000	0.000	0.000
28	A	11	ALA	0	-0.038	0.076	11.359	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	12	ASP	0	0.148	-0.087	11.913	0.180	0.180	0.000	0.000	0.000	0.000
30	A	12	ASP	-1	-0.974	-0.814	12.878	-0.958	-0.958	0.000	0.000	0.000	0.000
31	A	13	VAL	0	0.052	-0.089	12.286	0.157	0.157	0.000	0.000	0.000	0.000
32	A	13	VAL	0	-0.070	0.097	11.476	0.006	0.006	0.000	0.000	0.000	0.000
33	A	14	LEU	0	0.078	-0.110	12.955	0.156	0.156	0.000	0.000	0.000	0.000
34	A	14	LEU	0	-0.073	0.105	12.223	0.017	0.017	0.000	0.000	0.000	0.000
35	A	15	HIS	0	0.084	-0.075	14.621	0.108	0.108	0.000	0.000	0.000	0.000
36	A	15	HIS	0	-0.086	0.080	16.798	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	16	ALA	0	0.088	-0.098	16.948	0.072	0.072	0.000	0.000	0.000	0.000
38	A	16	ALA	0	-0.036	0.116	17.094	0.000	0.000	0.000	0.000	0.000	0.000
39	A	17	LEU	0	0.067	-0.121	17.114	0.055	0.055	0.000	0.000	0.000	0.000
40	A	17	LEU	0	-0.107	0.109	14.832	0.003	0.003	0.000	0.000	0.000	0.000
41	A	18	ARG	0	0.109	-0.112	18.558	0.063	0.063	0.000	0.000	0.000	0.000
42	A	18	ARG	1	0.790	1.051	19.301	0.244	0.244	0.000	0.000	0.000	0.000
43	A	19	ALA	0	0.047	-0.119	20.558	0.043	0.043	0.000	0.000	0.000	0.000
44	A	19	ALA	0	-0.047	0.118	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	20	MET	0	0.025	-0.102	22.187	0.017	0.017	0.000	0.000	0.000	0.000
46	A	20	MET	0	-0.120	0.102	21.406	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	21	GLY	0	-0.002	-0.093	24.015	0.006	0.006	0.000	0.000	0.000	0.000
48	A	22	HIS	0	0.122	-0.004	26.831	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	22	HIS	0	-0.217	0.033	29.263	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	23	GLY	0	-0.023	-0.118	28.181	0.001	0.001	0.000	0.000	0.000	0.000
51	A	24	ASP	0	0.136	0.018	26.228	0.010	0.010	0.000	0.000	0.000	0.000
52	A	24	ASP	-1	-0.988	-0.838	25.345	-0.184	-0.184	0.000	0.000	0.000	0.000
53	A	25	THR	0	0.015	-0.099	24.823	0.008	0.008	0.000	0.000	0.000	0.000
54	A	25	THR	0	0.002	0.084	25.364	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	26	LEU	0	0.044	-0.091	20.441	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	26	LEU	0	-0.073	0.089	18.247	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	27	VAL	0	0.120	-0.101	20.747	0.033	0.033	0.000	0.000	0.000	0.000
58	A	27	VAL	0	-0.071	0.119	20.378	0.000	0.000	0.000	0.000	0.000	0.000
59	A	28	ILE	0	0.118	-0.109	17.058	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	28	ILE	0	-0.108	0.112	15.442	0.003	0.003	0.000	0.000	0.000	0.000
61	A	29	SER	0	-0.013	-0.065	17.007	0.046	0.046	0.000	0.000	0.000	0.000
62	A	29	SER	0	-0.018	0.036	17.974	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	30	ASP	0	0.101	-0.089	16.401	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	30	ASP	-1	-0.845	-0.802	18.936	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	31	THR	0	0.060	-0.139	17.617	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	31	THR	0	-0.012	0.103	15.719	0.017	0.017	0.000	0.000	0.000	0.000
67	A	32	ASN	0	0.015	-0.069	18.158	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	32	ASN	0	-0.187	0.024	21.442	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	33	PHE	0	0.113	-0.109	21.340	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	33	PHE	0	-0.084	0.090	20.967	0.002	0.002	0.000	0.000	0.000	0.000
71	A	34	PRO	0	-0.033	-0.081	21.688	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	35	SER	0	0.049	-0.019	19.547	0.003	0.003	0.000	0.000	0.000	0.000
73	A	35	SER	0	0.058	0.125	19.069	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	36	ASP	0	0.084	-0.078	21.043	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	36	ASP	-1	-1.006	-0.864	19.727	-0.340	-0.340	0.000	0.000	0.000	0.000
76	A	37	SER	0	0.051	-0.087	21.870	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	37	SER	0	-0.054	0.054	26.172	0.008	0.008	0.000	0.000	0.000	0.000
78	A	38	VAL	0	0.007	-0.121	24.422	0.001	0.001	0.000	0.000	0.000	0.000
79	A	38	VAL	0	-0.047	0.104	23.740	0.003	0.003	0.000	0.000	0.000	0.000
80	A	39	ALA	0	0.184	-0.096	21.360	0.019	0.019	0.000	0.000	0.000	0.000
81	A	39	ALA	0	-0.066	0.133	20.761	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	40	ARG	0	0.015	-0.064	22.762	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	40	ARG	1	0.855	1.032	24.930	0.239	0.239	0.000	0.000	0.000	0.000
84	A	41	GLN	0	0.031	-0.100	25.442	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	41	GLN	0	-0.075	0.078	27.662	0.012	0.012	0.000	0.000	0.000	0.000
86	A	42	THR	0	0.063	-0.042	24.017	0.020	0.020	0.000	0.000	0.000	0.000
87	A	42	THR	0	-0.140	0.018	23.064	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	43	THR	0	0.051	-0.043	25.427	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	43	THR	0	-0.080	0.049	24.738	0.006	0.006	0.000	0.000	0.000	0.000
90	A	44	VAL	0	0.059	-0.083	20.913	0.002	0.002	0.000	0.000	0.000	0.000
91	A	44	VAL	0	-0.135	0.070	18.865	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	45	GLY	0	0.022	-0.085	22.344	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	46	LYS	0	0.025	-0.011	19.871	0.020	0.020	0.000	0.000	0.000	0.000
94	A	46	LYS	1	0.796	0.997	15.740	0.750	0.750	0.000	0.000	0.000	0.000
95	A	47	VAL	0	0.085	-0.086	17.596	0.002	0.002	0.000	0.000	0.000	0.000
96	A	47	VAL	0	-0.085	0.110	15.697	0.006	0.006	0.000	0.000	0.000	0.000
97	A	48	LEU	0	0.014	-0.122	14.311	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	48	LEU	0	-0.056	0.113	13.937	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	49	HIS	0	0.048	-0.107	10.897	0.139	0.139	0.000	0.000	0.000	0.000
100	A	49	HIS	1	0.869	1.044	10.242	0.773	0.773	0.000	0.000	0.000	0.000
101	A	50	ILE	0	0.071	-0.068	8.184	-0.323	-0.323	0.000	0.000	0.000	0.000
102	A	50	ILE	0	-0.086	0.107	7.879	0.050	0.050	0.000	0.000	0.000	0.000
103	A	51	ASP	0	0.166	-0.096	7.444	0.347	0.347	0.000	0.000	0.000	0.000
104	A	51	ASP	-1	-0.993	-0.840	7.460	-0.896	-0.896	0.000	0.000	0.000	0.000
105	A	52	ASN	0	0.064	-0.093	6.712	0.128	0.128	0.000	0.000	0.000	0.000
106	A	52	ASN	0	-0.135	0.055	5.762	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	53	VAL	0	0.078	-0.077	8.787	0.227	0.227	0.000	0.000	0.000	0.000
108	A	53	VAL	0	-0.122	0.059	7.110	0.059	0.059	0.000	0.000	0.000	0.000
109	A	54	SER	0	0.148	-0.043	9.651	-0.165	-0.165	0.000	0.000	0.000	0.000
110	A	54	SER	0	-0.007	0.086	13.793	0.018	0.018	0.000	0.000	0.000	0.000
111	A	55	ALA	0	0.116	-0.079	12.974	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	55	ALA	0	-0.009	0.118	17.024	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	56	ALA	0	0.075	-0.106	15.438	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	56	ALA	0	-0.033	0.141	16.374	0.007	0.007	0.000	0.000	0.000	0.000
115	A	57	ARG	0	0.072	-0.098	11.447	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	57	ARG	1	0.691	0.969	7.833	-0.913	-0.913	0.000	0.000	0.000	0.000
117	A	58	ALA	0	0.101	-0.091	11.481	0.029	0.029	0.000	0.000	0.000	0.000
118	A	58	ALA	0	-0.032	0.104	12.070	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	59	MET	0	0.072	-0.111	12.416	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	59	MET	0	-0.077	0.122	16.955	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	60	LYS	0	0.139	-0.079	14.437	-0.066	-0.066	0.000	0.000	0.000	0.000
122	A	60	LYS	1	0.855	1.066	13.103	-0.500	-0.500	0.000	0.000	0.000	0.000
123	A	61	ALA	0	0.100	-0.083	11.102	0.005	0.005	0.000	0.000	0.000	0.000
124	A	61	ALA	0	-0.128	0.073	10.475	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	62	ILE	0	0.072	-0.074	12.404	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	62	ILE	0	-0.081	0.095	13.489	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	63	LEU	0	-0.004	-0.169	14.967	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	63	LEU	0	0.002	0.144	18.064	0.002	0.002	0.000	0.000	0.000	0.000
129	A	64	SER	0	0.031	-0.062	15.384	0.003	0.003	0.000	0.000	0.000	0.000
130	A	64	SER	0	-0.108	0.029	14.168	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	65	VAL	0	-0.056	-0.108	16.626	0.016	0.016	0.000	0.000	0.000	0.000
132	A	65	VAL	0	-0.080	0.059	15.133	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	66	LEU	0	0.116	-0.124	17.793	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	66	LEU	0	-0.125	0.112	18.576	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	67	PRO	0	-0.030	-0.085	19.959	0.027	0.027	0.000	0.000	0.000	0.000
136	A	68	LEU	0	0.123	-0.003	23.521	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	68	LEU	0	-0.044	0.125	22.428	0.000	0.000	0.000	0.000	0.000	0.000
138	A	69	ASP	0	0.082	-0.090	25.111	0.008	0.008	0.000	0.000	0.000	0.000
139	A	69	ASP	-1	-0.840	-0.751	28.429	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	70	THR	0	-0.013	-0.097	28.140	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	70	THR	0	-0.051	0.021	27.174	0.000	0.000	0.000	0.000	0.000	0.000
142	A	71	PRO	0	-0.045	-0.125	29.686	0.005	0.005	0.000	0.000	0.000	0.000
143	A	72	LEU	0	0.020	-0.029	32.383	0.005	0.005	0.000	0.000	0.000	0.000
144	A	72	LEU	0	-0.090	0.105	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	73	GLN	0	0.074	-0.102	32.383	0.002	0.002	0.000	0.000	0.000	0.000
146	A	73	GLN	0	-0.116	0.069	31.112	0.000	0.000	0.000	0.000	0.000	0.000
147	A	74	PRO	0	0.024	-0.091	30.846	0.001	0.001	0.000	0.000	0.000	0.000
148	A	75	SER	0	0.030	0.016	27.473	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	75	SER	0	-0.056	0.090	26.663	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	76	VAL	0	0.062	-0.144	24.663	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	76	VAL	0	-0.033	0.131	22.944	0.002	0.002	0.000	0.000	0.000	0.000
152	A	77	GLY	0	-0.006	-0.090	25.662	0.011	0.011	0.000	0.000	0.000	0.000
153	A	78	ARG	0	0.120	0.000	25.107	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	78	ARG	1	0.802	1.017	25.786	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	79	MET	0	0.082	-0.078	26.015	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	79	MET	0	-0.114	0.073	25.026	0.003	0.003	0.000	0.000	0.000	0.000
157	A	80	GLU	0	0.090	-0.145	27.944	0.014	0.014	0.000	0.000	0.000	0.000
158	A	80	GLU	-1	-1.009	-0.804	32.212	0.005	0.005	0.000	0.000	0.000	0.000
159	A	81	VAL	0	0.063	-0.136	30.990	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	81	VAL	0	-0.064	0.130	29.805	0.001	0.001	0.000	0.000	0.000	0.000
161	A	82	MET	0	0.062	-0.118	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	82	MET	0	-0.124	0.079	31.395	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	83	GLY	0	-0.003	-0.099	34.608	0.004	0.004	0.000	0.000	0.000	0.000
164	A	84	ALA	0	0.052	-0.015	35.879	0.000	0.000	0.000	0.000	0.000	0.000
165	A	84	ALA	0	-0.062	0.119	34.913	0.002	0.002	0.000	0.000	0.000	0.000
166	A	85	PRO	0	0.049	-0.084	34.493	0.005	0.005	0.000	0.000	0.000	0.000
167	A	86	ASP	0	0.124	0.005	33.952	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	86	ASP	-1	-1.000	-0.835	35.962	0.038	0.038	0.000	0.000	0.000	0.000
169	A	87	GLN	0	0.079	-0.133	33.047	0.008	0.008	0.000	0.000	0.000	0.000
170	A	87	GLN	0	-0.132	0.095	31.204	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	88	LEU	0	-0.003	-0.144	29.027	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	88	LEU	0	-0.059	0.123	27.906	0.003	0.003	0.000	0.000	0.000	0.000
173	A	89	GLU	0	0.082	-0.113	26.405	0.006	0.006	0.000	0.000	0.000	0.000
174	A	89	GLU	-1	-0.975	-0.834	25.785	0.093	0.093	0.000	0.000	0.000	0.000
175	A	90	PRO	0	0.028	-0.102	23.716	0.005	0.005	0.000	0.000	0.000	0.000
176	A	91	VAL	0	0.109	0.012	20.816	0.023	0.023	0.000	0.000	0.000	0.000
177	A	91	VAL	0	-0.045	0.113	19.142	0.000	0.000	0.000	0.000	0.000	0.000
178	A	92	GLN	0	0.067	-0.121	21.045	0.010	0.010	0.000	0.000	0.000	0.000
179	A	92	GLN	0	-0.074	0.120	24.371	0.004	0.004	0.000	0.000	0.000	0.000
180	A	93	VAL	0	0.039	-0.090	23.610	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	93	VAL	0	-0.060	0.088	24.550	0.000	0.000	0.000	0.000	0.000	0.000
182	A	94	GLU	0	0.084	-0.121	20.195	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	94	GLU	-1	-0.904	-0.779	18.688	0.331	0.331	0.000	0.000	0.000	0.000
184	A	95	VAL	0	0.058	-0.087	19.373	0.030	0.030	0.000	0.000	0.000	0.000
185	A	95	VAL	0	-0.085	0.093	18.379	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	96	GLN	0	0.113	-0.105	20.361	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	96	GLN	0	-0.066	0.107	25.057	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	97	GLN	0	0.071	-0.095	22.249	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	97	GLN	0	-0.085	0.079	21.191	0.026	0.026	0.000	0.000	0.000	0.000
190	A	98	GLU	0	0.073	-0.079	18.552	0.001	0.001	0.000	0.000	0.000	0.000
191	A	98	GLU	-1	-1.030	-0.880	16.825	0.354	0.354	0.000	0.000	0.000	0.000
192	A	99	ILE	0	0.114	-0.113	19.899	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	99	ILE	0	-0.116	0.094	21.631	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	100	ASP	0	0.092	-0.118	22.412	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	100	ASP	-1	-0.947	-0.814	25.177	0.105	0.105	0.000	0.000	0.000	0.000
196	A	101	ALA	0	0.074	-0.108	21.644	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	101	ALA	0	-0.093	0.110	20.831	0.009	0.009	0.000	0.000	0.000	0.000
198	A	102	ALA	0	-0.023	-0.114	21.165	0.007	0.007	0.000	0.000	0.000	0.000
199	A	102	ALA	0	-0.040	0.092	20.158	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	103	GLU	0	0.003	-0.140	22.006	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	103	GLU	-1	-0.917	-0.789	24.830	0.016	0.016	0.000	0.000	0.000	0.000
202	A	104	GLY	0	-0.020	-0.108	25.441	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	105	LYS	0	-0.042	-0.017	27.221	0.000	0.000	0.000	0.000	0.000	0.000
204	A	105	LYS	1	0.885	1.047	29.107	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	106	SER	0	0.093	-0.055	28.249	0.006	0.006	0.000	0.000	0.000	0.000
206	A	106	SER	0	-0.039	0.068	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	107	ALA	0	-0.005	-0.108	28.186	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	107	ALA	0	-0.044	0.106	27.197	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	108	PRO	0	-0.019	-0.116	27.843	0.000	0.000	0.000	0.000	0.000	0.000
210	A	109	MET	0	0.123	0.015	27.074	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	109	MET	0	-0.131	0.086	23.909	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	110	TYR	0	0.025	-0.084	28.184	0.007	0.007	0.000	0.000	0.000	0.000
213	A	110	TYR	0	-0.072	0.097	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	111	GLY	0	0.023	-0.093	29.540	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	112	ILE	0	0.072	-0.008	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	112	ILE	0	-0.110	0.083	28.060	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	113	GLU	0	0.139	-0.112	30.911	0.003	0.003	0.000	0.000	0.000	0.000
218	A	113	GLU	-1	-0.982	-0.805	34.770	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	114	ARG	0	0.130	-0.066	30.391	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	114	ARG	1	0.891	1.054	27.841	0.036	0.036	0.000	0.000	0.000	0.000
221	A	115	PHE	0	0.094	-0.087	30.716	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	115	PHE	0	-0.048	0.110	34.830	0.001	0.001	0.000	0.000	0.000	0.000
223	A	116	ALA	0	0.152	-0.075	32.529	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	116	ALA	0	-0.057	0.111	33.363	0.001	0.001	0.000	0.000	0.000	0.000
225	A	117	PHE	0	0.075	-0.093	28.622	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	117	PHE	0	-0.104	0.082	23.470	0.001	0.001	0.000	0.000	0.000	0.000
227	A	118	TYR	0	0.072	-0.103	27.932	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	118	TYR	0	-0.155	0.056	27.189	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	119	GLU	0	0.107	-0.089	28.881	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	119	GLU	-1	-1.010	-0.854	32.878	-0.090	-0.090	0.000	0.000	0.000	0.000
231	A	120	LYS	0	0.092	-0.084	29.502	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	120	LYS	1	0.877	1.052	28.821	0.052	0.052	0.000	0.000	0.000	0.000
233	A	121	ALA	0	0.072	-0.078	25.634	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	121	ALA	0	-0.078	0.068	24.713	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	122	LYS	0	0.015	-0.104	25.695	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	122	LYS	1	0.790	1.032	28.392	0.118	0.118	0.000	0.000	0.000	0.000
237	A	123	GLN	0	0.067	-0.106	28.021	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	123	GLN	0	-0.104	0.077	29.802	0.007	0.007	0.000	0.000	0.000	0.000
239	A	124	ALA	0	0.109	-0.064	24.507	0.006	0.006	0.000	0.000	0.000	0.000
240	A	124	ALA	0	-0.096	0.104	23.731	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	125	TYR	0	0.121	-0.082	23.661	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	125	TYR	0	-0.070	0.096	20.937	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	126	CYS	0	0.004	-0.128	19.706	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	126	CYS	0	-0.102	0.099	18.866	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	127	VAL	0	0.111	-0.112	19.258	0.038	0.038	0.000	0.000	0.000	0.000
246	A	127	VAL	0	-0.019	0.119	18.236	0.004	0.004	0.000	0.000	0.000	0.000
247	A	128	ILE	0	0.048	-0.112	15.058	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	128	ILE	0	-0.102	0.102	13.116	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	129	THR	0	0.061	-0.045	14.689	0.073	0.073	0.000	0.000	0.000	0.000
250	A	129	THR	0	-0.060	0.065	13.666	0.000	0.000	0.000	0.000	0.000	0.000
251	A	130	THR	0	-0.037	-0.116	11.577	-0.131	-0.131	0.000	0.000	0.000	0.000
252	A	130	THR	0	-0.058	0.044	12.368	0.049	0.049	0.000	0.000	0.000	0.000
253	A	131	GLY	0	0.004	-0.078	11.629	-0.046	-0.046	0.000	0.000	0.000	0.000
254	A	132	GLU	0	0.104	0.002	12.485	0.080	0.080	0.000	0.000	0.000	0.000
255	A	132	GLU	-1	-0.837	-0.764	15.388	0.248	0.248	0.000	0.000	0.000	0.000
256	A	133	THR	0	0.057	-0.067	15.595	-0.064	-0.064	0.000	0.000	0.000	0.000
257	A	133	THR	0	-0.028	0.070	16.238	0.008	0.008	0.000	0.000	0.000	0.000
258	A	134	ARG	0	0.052	-0.081	18.399	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	134	ARG	1	0.648	0.919	17.769	-0.262	-0.262	0.000	0.000	0.000	0.000
260	A	135	PHE	0	0.105	-0.118	21.166	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	135	PHE	0	-0.063	0.101	24.005	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	136	TYR	0	-0.052	-0.116	23.942	0.012	0.012	0.000	0.000	0.000	0.000
263	A	136	TYR	0	-0.044	0.108	25.461	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	137	GLY	0	0.091	-0.080	20.220	0.013	0.013	0.000	0.000	0.000	0.000
265	A	138	CYS	0	0.034	-0.031	19.420	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	138	CYS	0	-0.137	0.103	21.836	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	139	PHE	0	0.066	-0.060	20.873	0.013	0.013	0.000	0.000	0.000	0.000
268	A	139	PHE	0	-0.052	0.074	19.496	0.009	0.009	0.000	0.000	0.000	0.000
269	A	140	LEU	0	0.134	-0.102	21.636	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	140	LEU	0	-0.128	0.096	24.376	0.001	0.001	0.000	0.000	0.000	0.000
271	A	141	LEU	0	0.030	-0.143	21.904	0.024	0.024	0.000	0.000	0.000	0.000
272	A	141	LEU	0	-0.051	0.128	19.085	0.000	0.000	0.000	0.000	0.000	0.000
273	A	142	THR	0	0.069	-0.067	23.271	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	142	THR	0	-0.035	0.087	27.087	0.001	0.001	0.000	0.000	0.000	0.000
275	A	143	LYS	0	0.087	-0.086	24.261	0.021	0.021	0.000	0.000	0.000	0.000
276	A	143	LYS	1	0.704	1.006	22.322	0.196	0.196	0.000	0.000	0.000	0.000
277	A	144	GLY	0	0.030	-0.090	25.017	0.004	0.004	0.000	0.000	0.000	0.000
278	A	145	VAL	0	0.030	-0.024	27.269	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	145	VAL	0	-0.038	0.116	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	146	ILE	0	0.113	-0.113	27.373	0.015	0.015	0.000	0.000	0.000	0.000
281	A	146	ILE	0	-0.083	0.111	23.936	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	147	PRO	0	-0.054	-0.106	28.485	-0.009	-0.009	0.000	0.000	0.000	0.000

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