FMO DATABASE

FMODB ID: 3K9ML

Calculation Name: 1ORJ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ORJ

Chain ID: A

ChEMBL ID:

UniProt ID: O67806

Base Structure: X-ray

Registration Date: 2025-07-14

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1147925.03184
FMO2-HF: Nuclear repulsion	1096275.580628
FMO2-HF: Total energy	-51649.451212
FMO2-MP2: Total energy	-51802.495196

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:1002:ARG)

Summations of interaction energy for fragment #1(A:1002:ARG)

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.
-2.607	-1.236	0.001	-0.688	-0.682	0.002

Interaction energy analysis for fragmet #1(A:1002:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.162 / q_NPA : 0.045

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	1003	ASN	0	-0.114	0.073	4.407	0.331	0.613	0.000	-0.132	-0.149	0.000
5	A	1004	ILE	0	0.160	-0.089	3.816	-2.252	-1.324	0.002	-0.485	-0.444	0.002
6	A	1004	ILE	0	-0.037	0.148	5.154	0.014	0.014	0.000	0.000	0.000	0.000
7	A	1005	ALA	0	0.149	-0.088	5.512	0.193	0.193	0.000	0.000	0.000	0.000
8	A	1005	ALA	0	-0.075	0.100	8.663	0.070	0.070	0.000	0.000	0.000	0.000
9	A	1006	GLU	0	-0.012	-0.143	7.003	0.460	0.460	0.000	0.000	0.000	0.000
10	A	1006	GLU	-1	-0.925	-0.810	6.631	-1.841	-1.841	0.000	0.000	0.000	0.000
11	A	1007	ALA	0	0.070	-0.084	8.307	0.080	0.080	0.000	0.000	0.000	0.000
12	A	1007	ALA	0	-0.058	0.097	8.247	0.031	0.031	0.000	0.000	0.000	0.000
13	A	1008	TYR	0	0.079	-0.112	9.695	0.137	0.137	0.000	0.000	0.000	0.000
14	A	1008	TYR	0	-0.148	0.050	11.939	0.013	0.013	0.000	0.000	0.000	0.000
15	A	1009	PHE	0	0.017	-0.069	11.761	0.109	0.109	0.000	0.000	0.000	0.000
16	A	1009	PHE	0	-0.108	0.083	12.187	0.029	0.029	0.000	0.000	0.000	0.000
17	A	1010	GLN	0	0.167	-0.054	11.884	-0.184	-0.184	0.000	0.000	0.000	0.000
18	A	1010	GLN	0	-0.120	0.089	14.920	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	1011	ASN	0	0.220	-0.025	11.134	0.064	0.064	0.000	0.000	0.000	0.000
20	A	1011	ASN	0	-0.183	0.012	9.716	0.127	0.127	0.000	0.000	0.000	0.000
21	A	1012	MET	0	0.006	-0.095	12.106	0.027	0.027	0.000	0.000	0.000	0.000
22	A	1012	MET	0	-0.109	0.066	14.715	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	1013	VAL	0	0.128	-0.091	14.508	0.075	0.075	0.000	0.000	0.000	0.000
24	A	1013	VAL	0	-0.110	0.090	15.292	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	1014	GLU	0	0.107	-0.130	15.271	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	1014	GLU	-1	-0.947	-0.798	16.781	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	1015	THR	0	-0.010	-0.094	17.741	0.044	0.044	0.000	0.000	0.000	0.000
28	A	1015	THR	0	-0.080	0.044	20.112	0.000	0.000	0.000	0.000	0.000	0.000
29	A	1016	ALA	0	0.156	-0.087	17.884	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	1016	ALA	0	-0.049	0.133	18.577	0.010	0.010	0.000	0.000	0.000	0.000
31	A	1017	THR	0	0.040	-0.081	18.937	0.007	0.007	0.000	0.000	0.000	0.000
32	A	1017	THR	0	-0.040	0.071	22.592	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	1018	PRO	0	-0.004	-0.113	17.901	0.013	0.013	0.000	0.000	0.000	0.000
34	A	1019	LEU	0	0.165	0.014	15.694	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	1019	LEU	0	-0.110	0.118	13.243	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	1020	GLU	0	0.061	-0.135	16.425	0.016	0.016	0.000	0.000	0.000	0.000
37	A	1020	GLU	-1	-0.952	-0.838	19.191	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	1021	GLN	0	0.131	-0.056	19.088	0.030	0.030	0.000	0.000	0.000	0.000
39	A	1021	GLN	0	-0.121	0.082	19.925	0.016	0.016	0.000	0.000	0.000	0.000
40	A	1022	ILE	0	0.050	-0.121	15.481	0.025	0.025	0.000	0.000	0.000	0.000
41	A	1022	ILE	0	-0.075	0.118	13.507	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1023	ILE	0	0.110	-0.090	16.366	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1023	ILE	0	-0.063	0.121	14.960	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	1024	LEU	0	0.127	-0.136	17.118	0.033	0.033	0.000	0.000	0.000	0.000
45	A	1024	LEU	0	-0.096	0.129	21.186	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1025	LEU	0	0.039	-0.095	19.641	0.026	0.026	0.000	0.000	0.000	0.000
47	A	1025	LEU	0	-0.100	0.100	18.688	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	1026	TYR	0	0.073	-0.107	16.779	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	1026	TYR	0	-0.110	0.050	12.538	0.021	0.021	0.000	0.000	0.000	0.000
50	A	1027	ASP	0	0.131	-0.104	18.090	0.021	0.021	0.000	0.000	0.000	0.000
51	A	1027	ASP	-1	-0.929	-0.789	19.824	0.104	0.104	0.000	0.000	0.000	0.000
52	A	1028	LYS	0	0.078	-0.098	20.828	0.017	0.017	0.000	0.000	0.000	0.000
53	A	1028	LYS	1	0.823	1.066	23.225	0.013	0.013	0.000	0.000	0.000	0.000
54	A	1029	ALA	0	0.100	-0.122	20.847	0.006	0.006	0.000	0.000	0.000	0.000
55	A	1029	ALA	0	-0.053	0.117	19.939	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	1030	ILE	0	0.036	-0.097	20.703	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	1030	ILE	0	-0.109	0.097	17.260	0.006	0.006	0.000	0.000	0.000	0.000
58	A	1031	GLU	0	0.165	-0.101	21.625	0.011	0.011	0.000	0.000	0.000	0.000
59	A	1031	GLU	-1	-1.020	-0.845	25.216	0.038	0.038	0.000	0.000	0.000	0.000
60	A	1032	CYS	0	0.032	-0.132	25.019	0.004	0.004	0.000	0.000	0.000	0.000
61	A	1032	CYS	0	-0.132	0.078	25.618	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	1033	LEU	0	0.125	-0.123	23.630	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	1033	LEU	0	-0.098	0.137	21.498	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	1034	GLU	0	0.066	-0.137	25.112	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	1034	GLU	-1	-0.915	-0.792	23.654	0.139	0.139	0.000	0.000	0.000	0.000
66	A	1035	ARG	0	0.110	-0.107	26.435	0.005	0.005	0.000	0.000	0.000	0.000
67	A	1035	ARG	1	0.699	0.980	29.577	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	1036	ALA	0	0.104	-0.116	28.754	0.001	0.001	0.000	0.000	0.000	0.000
69	A	1036	ALA	0	-0.062	0.121	28.107	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1037	ILE	0	0.052	-0.121	27.892	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	1037	ILE	0	-0.123	0.095	24.550	0.002	0.002	0.000	0.000	0.000	0.000
72	A	1038	GLU	0	0.061	-0.132	29.115	0.001	0.001	0.000	0.000	0.000	0.000
73	A	1038	GLU	-1	-1.018	-0.844	30.765	0.073	0.073	0.000	0.000	0.000	0.000
74	A	1039	ILE	0	-0.041	-0.134	31.742	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1039	ILE	0	-0.119	0.068	33.090	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	1040	TYR	0	0.163	-0.082	32.370	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	1040	TYR	0	-0.143	0.049	31.019	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1041	ASP	0	0.041	-0.110	33.460	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	1041	ASP	-1	-0.973	-0.855	35.120	0.057	0.057	0.000	0.000	0.000	0.000
80	A	1042	GLN	0	0.048	-0.119	36.519	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1042	GLN	0	-0.052	0.114	37.240	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	1043	VAL	0	0.079	-0.108	37.511	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	1043	VAL	0	-0.041	0.149	35.429	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	1044	ASN	0	0.163	-0.054	38.684	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	1044	ASN	0	-0.113	0.067	42.708	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	1045	GLU	0	0.047	-0.158	42.252	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	1045	GLU	-1	-0.994	-0.838	41.642	0.028	0.028	0.000	0.000	0.000	0.000
88	A	1046	LEU	0	0.115	-0.096	41.446	0.000	0.000	0.000	0.000	0.000	0.000
89	A	1046	LEU	0	-0.090	0.092	43.156	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1047	GLU	0	0.074	-0.125	41.750	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	1047	GLU	-1	-1.053	-0.848	42.073	0.008	0.008	0.000	0.000	0.000	0.000
92	A	1048	LYS	0	0.101	-0.101	38.360	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	1048	LYS	1	0.903	1.099	37.662	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	1049	ARG	0	0.113	-0.060	36.884	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1049	ARG	1	0.769	1.016	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	1050	LYS	0	0.008	-0.116	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1050	LYS	1	0.877	1.076	39.196	0.008	0.008	0.000	0.000	0.000	0.000
98	A	1051	GLU	0	0.204	-0.087	35.808	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	1051	GLU	-1	-0.892	-0.739	34.380	0.026	0.026	0.000	0.000	0.000	0.000
100	A	1052	PHE	0	0.080	-0.079	32.875	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1052	PHE	0	-0.110	0.085	30.499	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1053	VAL	0	0.091	-0.103	31.727	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1053	VAL	0	-0.103	0.095	34.031	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1054	GLU	0	0.124	-0.106	32.107	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	1054	GLU	-1	-1.029	-0.856	33.475	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	1055	ASN	0	0.031	-0.099	29.732	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	1055	ASN	0	-0.122	0.045	29.053	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1056	ILE	0	0.076	-0.105	27.424	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1056	ILE	0	-0.088	0.110	27.184	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1057	ASP	0	0.103	-0.153	27.119	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	1057	ASP	-1	-0.993	-0.820	30.400	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	1058	ARG	0	0.103	-0.055	27.330	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	1058	ARG	1	0.815	1.042	27.191	0.018	0.018	0.000	0.000	0.000	0.000
114	A	1059	VAL	0	0.044	-0.118	23.544	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	1059	VAL	0	-0.087	0.108	22.061	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1060	TYR	0	0.128	-0.077	22.574	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	1060	TYR	0	-0.083	0.097	24.831	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1061	ASP	0	0.095	-0.124	23.567	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	1061	ASP	-1	-0.984	-0.833	26.406	-0.086	-0.086	0.000	0.000	0.000	0.000
120	A	1062	ILE	0	0.030	-0.104	22.317	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	1062	ILE	0	-0.105	0.103	20.200	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1063	ILE	0	0.078	-0.112	18.785	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	1063	ILE	0	-0.072	0.110	17.364	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1064	SER	0	0.048	-0.104	18.852	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	1064	SER	0	-0.036	0.054	22.938	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1065	ALA	0	0.075	-0.097	20.709	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	1065	ALA	0	-0.102	0.119	21.462	0.005	0.005	0.000	0.000	0.000	0.000
128	A	1066	LEU	0	0.032	-0.119	17.008	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	1066	LEU	0	-0.078	0.118	15.695	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1067	LYS	0	0.124	-0.091	15.942	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	1067	LYS	1	0.770	1.015	16.614	0.357	0.357	0.000	0.000	0.000	0.000
132	A	1068	SER	0	0.006	-0.099	17.023	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	1068	SER	0	-0.068	0.067	20.932	0.012	0.012	0.000	0.000	0.000	0.000
134	A	1069	PHE	0	0.030	-0.160	18.036	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	1069	PHE	0	-0.078	0.085	17.415	0.014	0.014	0.000	0.000	0.000	0.000
136	A	1070	LEU	0	0.012	-0.103	14.350	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	1070	LEU	0	-0.118	0.102	11.813	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	1071	ASP	0	0.166	-0.093	13.687	0.092	0.092	0.000	0.000	0.000	0.000
139	A	1071	ASP	-1	-0.950	-0.785	13.401	-0.820	-0.820	0.000	0.000	0.000	0.000
140	A	1072	HIS	0	0.076	-0.088	13.525	-0.191	-0.191	0.000	0.000	0.000	0.000
141	A	1072	HIS	0	-0.134	0.054	15.191	0.007	0.007	0.000	0.000	0.000	0.000
142	A	1073	GLU	0	0.081	-0.114	14.966	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	1073	GLU	-1	-1.021	-0.852	17.669	-0.505	-0.505	0.000	0.000	0.000	0.000
144	A	1074	LYS	0	-0.069	-0.180	14.021	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	1074	LYS	1	0.872	1.085	14.115	0.623	0.623	0.000	0.000	0.000	0.000
146	A	1075	GLY	0	0.128	-0.032	10.691	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	1076	LYS	0	-0.018	-0.004	8.778	-0.329	-0.329	0.000	0.000	0.000	0.000
148	A	1076	LYS	1	0.705	0.934	7.461	1.671	1.671	0.000	0.000	0.000	0.000
149	A	1077	GLU	0	0.120	-0.101	8.578	0.242	0.242	0.000	0.000	0.000	0.000
150	A	1077	GLU	-1	-0.896	-0.807	5.109	-4.125	-4.151	-0.001	-0.005	0.033	0.000
151	A	1078	ILE	0	0.017	-0.135	6.037	0.386	0.386	0.000	0.000	0.000	0.000
152	A	1078	ILE	0	-0.081	0.116	4.186	-0.375	-0.188	0.000	-0.066	-0.122	0.000
153	A	1079	ALA	0	0.179	-0.101	6.726	0.250	0.250	0.000	0.000	0.000	0.000
154	A	1079	ALA	0	-0.036	0.162	11.081	0.034	0.034	0.000	0.000	0.000	0.000
155	A	1080	LYS	0	0.077	-0.107	10.090	0.240	0.240	0.000	0.000	0.000	0.000
156	A	1080	LYS	1	0.818	1.087	11.014	0.595	0.595	0.000	0.000	0.000	0.000
157	A	1081	ASN	0	0.111	-0.100	8.216	0.274	0.274	0.000	0.000	0.000	0.000
158	A	1081	ASN	0	-0.089	0.065	6.403	0.264	0.264	0.000	0.000	0.000	0.000
159	A	1082	LEU	0	0.063	-0.104	9.093	0.254	0.254	0.000	0.000	0.000	0.000
160	A	1082	LEU	0	-0.030	0.141	7.387	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	1083	ASP	0	0.139	-0.096	10.129	0.180	0.180	0.000	0.000	0.000	0.000
162	A	1083	ASP	-1	-0.945	-0.831	13.832	-0.472	-0.472	0.000	0.000	0.000	0.000
163	A	1084	THR	0	0.001	-0.065	12.643	0.112	0.112	0.000	0.000	0.000	0.000
164	A	1084	THR	0	-0.090	0.060	12.339	0.017	0.017	0.000	0.000	0.000	0.000
165	A	1085	ILE	0	0.076	-0.095	12.424	0.071	0.071	0.000	0.000	0.000	0.000
166	A	1085	ILE	0	-0.052	0.121	9.743	0.007	0.007	0.000	0.000	0.000	0.000
167	A	1086	TYR	0	0.099	-0.136	13.658	0.082	0.082	0.000	0.000	0.000	0.000
168	A	1086	TYR	0	0.001	0.157	13.202	0.032	0.032	0.000	0.000	0.000	0.000
169	A	1087	THR	0	0.067	-0.075	15.770	0.049	0.049	0.000	0.000	0.000	0.000
170	A	1087	THR	0	-0.088	0.042	16.849	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1088	ILE	0	0.038	-0.074	17.104	0.021	0.021	0.000	0.000	0.000	0.000
172	A	1088	ILE	0	-0.109	0.098	15.771	0.003	0.003	0.000	0.000	0.000	0.000
173	A	1089	ILE	0	0.107	-0.088	17.704	0.029	0.029	0.000	0.000	0.000	0.000
174	A	1089	ILE	0	-0.084	0.103	15.548	0.003	0.003	0.000	0.000	0.000	0.000
175	A	1090	LEU	0	0.100	-0.110	19.337	0.031	0.031	0.000	0.000	0.000	0.000
176	A	1090	LEU	0	-0.059	0.114	19.895	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	1091	ASN	0	0.098	-0.100	21.602	0.013	0.013	0.000	0.000	0.000	0.000
178	A	1091	ASN	0	-0.129	0.065	22.201	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	1092	THR	0	-0.033	-0.091	22.481	0.005	0.005	0.000	0.000	0.000	0.000
180	A	1092	THR	0	-0.059	0.049	21.692	0.009	0.009	0.000	0.000	0.000	0.000
181	A	1093	LEU	0	0.082	-0.107	23.636	0.015	0.015	0.000	0.000	0.000	0.000
182	A	1093	LEU	0	-0.059	0.129	22.309	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1094	VAL	0	0.081	-0.097	25.523	0.011	0.011	0.000	0.000	0.000	0.000
184	A	1094	VAL	0	-0.077	0.114	26.235	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	1095	LYS	0	0.065	-0.133	27.432	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1095	LYS	1	0.724	1.032	25.476	0.012	0.012	0.000	0.000	0.000	0.000
187	A	1096	VAL	0	0.059	-0.111	29.302	0.006	0.006	0.000	0.000	0.000	0.000
188	A	1096	VAL	0	-0.054	0.105	33.451	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1097	ASP	0	-0.015	-0.131	32.148	0.004	0.004	0.000	0.000	0.000	0.000
190	A	1097	ASP	-1	-0.953	-0.835	31.807	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	1098	LYS	0	0.123	-0.079	28.652	0.005	0.005	0.000	0.000	0.000	0.000
192	A	1098	LYS	1	0.739	1.016	27.746	0.019	0.019	0.000	0.000	0.000	0.000
193	A	1099	THR	0	0.057	-0.094	28.592	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1099	THR	0	-0.037	0.056	28.350	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1100	LYS	0	0.128	-0.089	27.923	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1100	LYS	1	0.837	1.090	29.165	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	1101	GLU	0	0.049	-0.121	26.787	0.010	0.010	0.000	0.000	0.000	0.000
198	A	1101	GLU	-1	-0.982	-0.833	25.515	0.070	0.070	0.000	0.000	0.000	0.000
199	A	1102	GLU	0	0.085	-0.125	23.830	0.021	0.021	0.000	0.000	0.000	0.000
200	A	1102	GLU	-1	-0.833	-0.719	23.935	0.013	0.013	0.000	0.000	0.000	0.000
201	A	1103	LEU	0	0.040	-0.156	22.750	0.004	0.004	0.000	0.000	0.000	0.000
202	A	1103	LEU	0	-0.035	0.129	24.845	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1104	GLN	0	0.132	-0.066	22.886	0.003	0.003	0.000	0.000	0.000	0.000
204	A	1104	GLN	0	-0.122	0.062	24.350	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1105	LYS	0	0.117	-0.072	20.493	0.025	0.025	0.000	0.000	0.000	0.000
206	A	1105	LYS	1	0.822	1.049	20.010	-0.131	-0.131	0.000	0.000	0.000	0.000
207	A	1106	ILE	0	0.087	-0.090	18.390	0.038	0.038	0.000	0.000	0.000	0.000
208	A	1106	ILE	0	-0.092	0.115	19.038	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	1107	LEU	0	0.151	-0.090	17.992	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1107	LEU	0	-0.116	0.089	20.839	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	1108	GLU	0	0.060	-0.100	18.100	0.004	0.004	0.000	0.000	0.000	0.000
212	A	1108	GLU	-1	-1.003	-0.880	17.415	0.295	0.295	0.000	0.000	0.000	0.000
213	A	1109	ILE	0	0.067	-0.068	14.315	0.076	0.076	0.000	0.000	0.000	0.000
214	A	1109	ILE	0	-0.146	0.045	13.153	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	1110	LEU	0	0.117	-0.076	13.704	0.021	0.021	0.000	0.000	0.000	0.000
216	A	1110	LEU	0	-0.088	0.082	15.583	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	1111	LYS	0	0.105	-0.080	14.845	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	1111	LYS	1	0.788	1.045	17.222	-0.206	-0.206	0.000	0.000	0.000	0.000
219	A	1112	ASP	0	0.074	-0.120	12.426	0.014	0.014	0.000	0.000	0.000	0.000
220	A	1112	ASP	-1	-0.887	-0.814	11.105	0.547	0.547	0.000	0.000	0.000	0.000
221	A	1113	LEU	0	0.012	-0.128	9.981	0.205	0.205	0.000	0.000	0.000	0.000
222	A	1113	LEU	0	-0.137	0.077	9.198	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	1114	ARG	0	0.079	-0.125	10.939	0.005	0.005	0.000	0.000	0.000	0.000
224	A	1114	ARG	1	0.788	1.033	15.150	-0.204	-0.204	0.000	0.000	0.000	0.000
225	A	1115	GLU	0	0.059	-0.127	12.867	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	1115	GLU	-1	-1.018	-0.845	12.226	0.995	0.995	0.000	0.000	0.000	0.000
227	A	1116	ALA	0	0.178	-0.081	8.204	0.107	0.107	0.000	0.000	0.000	0.000
228	A	1116	ALA	0	-0.134	0.098	7.239	0.005	0.005	0.000	0.000	0.000	0.000
229	A	1117	TRP	0	-0.014	-0.150	9.281	0.002	0.002	0.000	0.000	0.000	0.000
230	A	1117	TRP	0	-0.102	0.103	10.146	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	1118	GLU	0	0.094	-0.145	11.266	-0.080	-0.080	0.000	0.000	0.000	0.000
232	A	1118	GLU	-1	-0.905	-0.788	14.708	0.223	0.223	0.000	0.000	0.000	0.000
233	A	1119	GLU	0	0.027	-0.150	11.095	-0.168	-0.168	0.000	0.000	0.000	0.000
234	A	1119	GLU	-1	-0.984	-0.797	8.572	1.993	1.993	0.000	0.000	0.000	0.000
235	A	1120	VAL	0	0.023	-0.163	9.514	0.191	0.191	0.000	0.000	0.000	0.000
236	A	1120	VAL	0	-0.049	0.115	7.919	-0.057	-0.057	0.000	0.000	0.000	0.000
237	A	1121	LYS	0	0.095	-0.087	10.254	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	1121	LYS	1	0.833	1.072	14.541	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	1122	LYS	0	0.084	-0.104	13.719	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	1122	LYS	1	0.837	1.068	12.503	-0.680	-0.680	0.000	0.000	0.000	0.000
241	A	1123	LYS	0	-0.023	-0.142	10.870	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	1123	LYS	1	0.808	1.045	6.909	-1.701	-1.701	0.000	0.000	0.000	0.000
243	A	1124	VAL	0	0.093	-0.107	12.397	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1124	VAL	0	-0.067	0.115	12.119	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	1125	HIS	0	0.147	-0.037	14.223	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	1125	HIS	0	-0.116	0.060	17.677	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	1126	HIS	0	0.084	-0.069	16.407	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	1126	HIS	0	-0.161	0.035	15.631	0.021	0.021	0.000	0.000	0.000	0.000
249	A	1127	HIS	0	-0.116	-0.140	15.483	0.013	0.013	0.000	0.000	0.000	0.000
250	A	1127	HIS	0	0.021	0.028	14.632	0.041	0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1002:ARG)