FMO DATABASE

FMODB ID: J4ML9

Calculation Name: 1F2K-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F2K

Chain ID: A

ChEMBL ID:

UniProt ID: P19984

Base Structure: X-ray

Registration Date: 2025-07-11

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-967126.589825
FMO2-HF: Nuclear repulsion	922750.398154
FMO2-HF: Total energy	-44376.191672
FMO2-MP2: Total energy	-44509.060142

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:1001:SER)

Summations of interaction energy for fragment #1(A:1001: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.
-10.149	-4.975	2.298	-3.241	-4.23	0.02

Interaction energy analysis for fragmet #1(A:1001:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.160 / q_NPA : 0.104

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	1002	TRP	0	-0.048	0.107	4.681	-0.702	-0.398	-0.001	-0.102	-0.201	0.000
5	A	1003	GLN	0	0.159	-0.106	3.193	-3.037	-0.978	0.119	-1.086	-1.092	0.007
6	A	1003	GLN	0	-0.141	0.093	3.845	-0.320	0.068	0.019	-0.223	-0.184	0.001
7	A	1004	THR	0	-0.019	-0.081	2.995	-3.815	-2.783	0.201	-0.405	-0.828	0.006
8	A	1004	THR	0	0.030	0.067	2.294	-1.967	-1.048	1.960	-1.234	-1.644	0.006
9	A	1005	TYR	0	0.095	-0.086	4.045	-1.056	-0.848	0.000	-0.128	-0.080	0.000
10	A	1005	TYR	0	-0.102	0.087	4.604	-0.133	0.131	0.000	-0.063	-0.201	0.000
11	A	1006	VAL	0	0.002	-0.092	5.951	-0.270	-0.270	0.000	0.000	0.000	0.000
12	A	1006	VAL	0	-0.061	0.103	7.850	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	1007	ASP	0	0.144	-0.106	7.621	-0.518	-0.518	0.000	0.000	0.000	0.000
14	A	1007	ASP	-1	-0.959	-0.807	7.805	2.691	2.691	0.000	0.000	0.000	0.000
15	A	1008	THR	0	0.025	-0.107	7.786	-0.306	-0.306	0.000	0.000	0.000	0.000
16	A	1008	THR	0	-0.045	0.071	7.591	0.000	0.000	0.000	0.000	0.000	0.000
17	A	1009	ASN	0	0.057	-0.054	8.180	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	1009	ASN	0	-0.053	0.068	7.090	0.132	0.132	0.000	0.000	0.000	0.000
19	A	1010	LEU	0	0.098	-0.077	9.980	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	1010	LEU	0	-0.125	0.085	10.575	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	1011	VAL	0	0.048	-0.113	11.918	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	1011	VAL	0	-0.048	0.121	12.686	0.014	0.014	0.000	0.000	0.000	0.000
23	A	1012	GLY	0	-0.035	-0.115	12.041	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	1013	THR	0	-0.029	-0.089	13.442	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	1013	THR	0	-0.045	0.089	13.283	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	1014	GLY	0	-0.018	-0.037	15.527	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	1015	ALA	0	0.092	-0.024	17.531	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	1015	ALA	0	-0.077	0.095	17.511	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	1016	VAL	0	0.023	-0.115	17.179	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	1016	VAL	0	-0.070	0.109	15.067	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	1017	THR	0	-0.026	-0.099	17.521	0.048	0.048	0.000	0.000	0.000	0.000
32	A	1017	THR	0	-0.062	0.048	20.426	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	1018	GLN	0	0.099	-0.096	16.252	0.066	0.066	0.000	0.000	0.000	0.000
34	A	1018	GLN	0	-0.078	0.083	17.354	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	1019	ALA	0	0.052	-0.099	13.561	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	1019	ALA	0	-0.023	0.095	12.820	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1020	ALA	0	0.099	-0.096	11.830	0.192	0.192	0.000	0.000	0.000	0.000
38	A	1020	ALA	0	-0.057	0.105	13.383	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	1021	ILE	0	0.013	-0.091	9.682	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	1021	ILE	0	-0.072	0.093	7.335	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	1022	ILE	0	-0.037	-0.098	11.134	0.036	0.036	0.000	0.000	0.000	0.000
42	A	1022	ILE	0	-0.070	0.122	13.975	0.019	0.019	0.000	0.000	0.000	0.000
43	A	1023	GLY	0	0.177	-0.034	13.302	-0.132	-0.132	0.000	0.000	0.000	0.000
44	A	1024	HIS	0	0.112	-0.006	14.236	0.082	0.082	0.000	0.000	0.000	0.000
45	A	1024	HIS	0	-0.135	0.073	16.142	0.029	0.029	0.000	0.000	0.000	0.000
46	A	1025	ASP	0	-0.004	-0.137	17.228	0.035	0.035	0.000	0.000	0.000	0.000
47	A	1025	ASP	-1	-0.873	-0.778	16.833	-0.248	-0.248	0.000	0.000	0.000	0.000
48	A	1026	GLY	0	-0.045	-0.127	17.773	0.040	0.040	0.000	0.000	0.000	0.000
49	A	1027	ASN	0	0.118	0.004	16.319	0.062	0.062	0.000	0.000	0.000	0.000
50	A	1027	ASN	0	-0.137	0.057	15.557	0.047	0.047	0.000	0.000	0.000	0.000
51	A	1028	THR	0	0.071	-0.153	13.342	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	1028	THR	0	-0.037	0.108	11.446	0.015	0.015	0.000	0.000	0.000	0.000
53	A	1029	TRP	0	0.078	-0.107	9.374	0.106	0.106	0.000	0.000	0.000	0.000
54	A	1029	TRP	0	-0.126	0.109	7.764	-0.142	-0.142	0.000	0.000	0.000	0.000
55	A	1030	ALA	0	0.041	-0.101	7.273	0.024	0.024	0.000	0.000	0.000	0.000
56	A	1030	ALA	0	-0.083	0.105	6.456	0.134	0.134	0.000	0.000	0.000	0.000
57	A	1031	THR	0	-0.045	-0.096	8.565	-0.281	-0.281	0.000	0.000	0.000	0.000
58	A	1031	THR	0	-0.040	0.042	11.966	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	1032	SER	0	0.085	-0.025	10.613	0.341	0.341	0.000	0.000	0.000	0.000
60	A	1032	SER	0	0.009	0.081	12.555	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	1033	ALA	0	0.120	-0.137	12.355	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	1033	ALA	0	-0.089	0.133	13.747	0.000	0.000	0.000	0.000	0.000	0.000
63	A	1034	GLY	0	-0.030	-0.108	14.315	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	1035	PHE	0	0.113	0.008	15.869	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	1035	PHE	0	-0.156	0.108	14.917	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	1036	ALA	0	0.102	-0.125	15.753	0.075	0.075	0.000	0.000	0.000	0.000
67	A	1036	ALA	0	-0.076	0.137	17.680	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	1037	VAL	0	-0.017	-0.136	17.041	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	1037	VAL	0	-0.039	0.129	16.452	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1038	SER	0	0.082	-0.082	18.117	0.007	0.007	0.000	0.000	0.000	0.000
71	A	1038	SER	0	-0.043	0.078	22.406	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	1039	PRO	0	0.091	-0.044	18.805	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	1040	ALA	0	0.154	0.024	20.450	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	1040	ALA	0	-0.108	0.105	24.906	0.003	0.003	0.000	0.000	0.000	0.000
75	A	1041	ASN	0	0.046	-0.172	23.241	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	1041	ASN	0	-0.023	0.104	22.283	0.025	0.025	0.000	0.000	0.000	0.000
77	A	1042	GLY	0	-0.046	-0.064	19.535	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	1043	ALA	0	0.161	0.031	20.337	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	1043	ALA	0	-0.044	0.122	22.512	0.001	0.001	0.000	0.000	0.000	0.000
80	A	1044	ALA	0	0.074	-0.098	22.352	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	1044	ALA	0	-0.096	0.106	25.196	0.004	0.004	0.000	0.000	0.000	0.000
82	A	1045	LEU	0	0.097	-0.120	21.699	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	1045	LEU	0	-0.114	0.100	19.300	0.005	0.005	0.000	0.000	0.000	0.000
84	A	1046	ALA	0	0.097	-0.107	20.918	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	1046	ALA	0	-0.076	0.107	20.082	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	1047	ASN	0	0.024	-0.123	21.573	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	1047	ASN	0	-0.098	0.072	26.031	0.013	0.013	0.000	0.000	0.000	0.000
88	A	1048	ALA	0	0.083	-0.071	25.241	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	1048	ALA	0	-0.039	0.091	24.826	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1049	PHE	0	0.025	-0.075	23.094	0.012	0.012	0.000	0.000	0.000	0.000
91	A	1049	PHE	0	-0.112	0.060	20.314	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	1050	LYS	0	0.004	-0.112	24.578	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	1050	LYS	1	0.825	1.021	24.692	0.168	0.168	0.000	0.000	0.000	0.000
94	A	1051	ASP	0	0.112	-0.126	26.811	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1051	ASP	-1	-0.919	-0.765	30.174	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	1052	ALA	0	0.183	-0.087	29.277	0.006	0.006	0.000	0.000	0.000	0.000
97	A	1052	ALA	0	-0.102	0.115	29.317	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1053	THR	0	-0.034	-0.128	30.170	0.011	0.011	0.000	0.000	0.000	0.000
99	A	1053	THR	0	-0.048	0.058	33.747	0.002	0.002	0.000	0.000	0.000	0.000
100	A	1054	ALA	0	0.181	-0.114	31.769	0.008	0.008	0.000	0.000	0.000	0.000
101	A	1054	ALA	0	-0.090	0.148	30.770	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1055	ILE	0	-0.011	-0.101	29.042	0.009	0.009	0.000	0.000	0.000	0.000
103	A	1055	ILE	0	-0.018	0.096	26.954	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	1056	ARG	0	0.028	-0.063	30.534	0.011	0.011	0.000	0.000	0.000	0.000
105	A	1056	ARG	1	0.827	1.046	31.191	0.062	0.062	0.000	0.000	0.000	0.000
106	A	1057	SER	0	0.009	-0.070	33.085	0.005	0.005	0.000	0.000	0.000	0.000
107	A	1057	SER	0	-0.051	0.072	35.352	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1058	ASN	0	0.031	-0.080	33.724	0.005	0.005	0.000	0.000	0.000	0.000
109	A	1058	ASN	0	-0.113	0.052	33.105	0.004	0.004	0.000	0.000	0.000	0.000
110	A	1059	GLY	0	0.073	-0.092	30.469	0.009	0.009	0.000	0.000	0.000	0.000
111	A	1060	PHE	0	0.048	-0.022	26.616	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	1060	PHE	0	-0.068	0.097	23.650	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1061	GLU	0	0.056	-0.151	26.282	0.006	0.006	0.000	0.000	0.000	0.000
114	A	1061	GLU	-1	-0.971	-0.834	26.528	0.058	0.058	0.000	0.000	0.000	0.000
115	A	1062	LEU	0	0.037	-0.115	22.149	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	1062	LEU	0	-0.087	0.123	20.199	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1063	ALA	0	0.122	-0.097	21.442	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1063	ALA	0	-0.048	0.125	20.485	0.008	0.008	0.000	0.000	0.000	0.000
119	A	1064	GLY	0	-0.021	-0.103	22.563	0.014	0.014	0.000	0.000	0.000	0.000
120	A	1065	THR	0	0.014	0.024	25.532	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	1065	THR	0	-0.032	0.053	25.498	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1066	ARG	0	0.110	-0.092	26.621	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1066	ARG	1	0.821	1.076	29.671	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	1067	TYR	0	-0.058	-0.136	27.137	0.009	0.009	0.000	0.000	0.000	0.000
125	A	1067	TYR	0	-0.078	0.097	23.334	0.002	0.002	0.000	0.000	0.000	0.000
126	A	1068	VAL	0	0.155	-0.090	28.577	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	1068	VAL	0	-0.070	0.127	31.776	0.000	0.000	0.000	0.000	0.000	0.000
128	A	1069	THR	0	0.032	-0.116	28.746	0.005	0.005	0.000	0.000	0.000	0.000
129	A	1069	THR	0	-0.056	0.093	28.315	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1070	ILE	0	0.137	-0.125	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1070	ILE	0	-0.105	0.089	27.995	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1071	ARG	0	0.021	-0.076	27.544	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1071	ARG	1	0.834	1.075	25.282	0.090	0.090	0.000	0.000	0.000	0.000
134	A	1072	ALA	0	0.086	-0.100	26.816	0.003	0.003	0.000	0.000	0.000	0.000
135	A	1072	ALA	0	-0.104	0.095	28.296	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1073	ASP	0	0.037	-0.084	26.171	0.010	0.010	0.000	0.000	0.000	0.000
137	A	1073	ASP	-1	-0.860	-0.814	25.240	-0.135	-0.135	0.000	0.000	0.000	0.000
138	A	1074	ASP	0	0.037	-0.111	25.375	0.003	0.003	0.000	0.000	0.000	0.000
139	A	1074	ASP	-1	-0.946	-0.833	25.349	-0.177	-0.177	0.000	0.000	0.000	0.000
140	A	1075	ARG	0	0.074	-0.119	21.659	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	1075	ARG	1	0.709	0.981	18.812	0.260	0.260	0.000	0.000	0.000	0.000
142	A	1076	SER	0	0.004	-0.095	20.779	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	1076	SER	0	-0.074	0.019	21.856	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1077	VAL	0	0.123	-0.116	22.059	0.006	0.006	0.000	0.000	0.000	0.000
145	A	1077	VAL	0	-0.046	0.163	22.784	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1078	TYR	0	0.025	-0.153	22.462	0.003	0.003	0.000	0.000	0.000	0.000
147	A	1078	TYR	0	-0.102	0.085	21.683	0.010	0.010	0.000	0.000	0.000	0.000
148	A	1079	GLY	0	0.048	-0.056	24.613	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	1080	LYS	0	0.032	0.004	26.101	0.009	0.009	0.000	0.000	0.000	0.000
150	A	1080	LYS	1	0.912	1.057	28.885	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	1081	LYS	0	0.085	-0.139	28.485	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	1081	LYS	1	0.898	1.107	28.624	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	1082	GLY	0	-0.002	-0.091	30.142	0.011	0.011	0.000	0.000	0.000	0.000
154	A	1083	SER	0	0.040	0.006	30.649	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	1083	SER	0	-0.029	0.084	30.289	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1084	ALA	0	0.110	-0.048	26.685	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1084	ALA	0	-0.106	0.072	26.118	0.003	0.003	0.000	0.000	0.000	0.000
158	A	1085	GLY	0	-0.029	-0.143	25.108	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	1086	VAL	0	0.039	-0.034	21.451	0.029	0.029	0.000	0.000	0.000	0.000
160	A	1086	VAL	0	-0.039	0.139	19.843	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1087	ILE	0	0.057	-0.127	20.137	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	1087	ILE	0	-0.072	0.131	19.178	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1088	THR	0	-0.021	-0.094	18.011	0.018	0.018	0.000	0.000	0.000	0.000
164	A	1088	THR	0	-0.030	0.054	18.653	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	1089	VAL	0	0.075	-0.125	17.199	0.019	0.019	0.000	0.000	0.000	0.000
166	A	1089	VAL	0	-0.049	0.135	16.527	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	1090	LYS	0	0.112	-0.102	16.376	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	1090	LYS	1	0.836	1.105	18.100	0.278	0.278	0.000	0.000	0.000	0.000
169	A	1091	THR	0	0.084	-0.059	14.045	0.042	0.042	0.000	0.000	0.000	0.000
170	A	1091	THR	0	-0.072	0.035	12.480	0.011	0.011	0.000	0.000	0.000	0.000
171	A	1092	SER	0	0.104	-0.053	15.415	0.044	0.044	0.000	0.000	0.000	0.000
172	A	1092	SER	0	-0.063	0.053	14.870	0.004	0.004	0.000	0.000	0.000	0.000
173	A	1093	LYS	0	-0.057	-0.144	12.690	0.094	0.094	0.000	0.000	0.000	0.000
174	A	1093	LYS	1	0.900	1.083	11.780	0.649	0.649	0.000	0.000	0.000	0.000
175	A	1094	ALA	0	0.121	-0.082	11.887	0.031	0.031	0.000	0.000	0.000	0.000
176	A	1094	ALA	0	-0.054	0.084	11.362	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	1095	ILE	0	0.022	-0.110	13.286	0.003	0.003	0.000	0.000	0.000	0.000
178	A	1095	ILE	0	-0.052	0.105	16.147	0.012	0.012	0.000	0.000	0.000	0.000
179	A	1096	LEU	0	0.058	-0.127	12.990	0.016	0.016	0.000	0.000	0.000	0.000
180	A	1096	LEU	0	-0.079	0.137	10.833	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1097	ILE	0	0.080	-0.148	13.752	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	1097	ILE	0	-0.067	0.124	15.354	0.006	0.006	0.000	0.000	0.000	0.000
183	A	1098	GLY	0	0.017	-0.066	14.910	0.073	0.073	0.000	0.000	0.000	0.000
184	A	1099	VAL	0	0.045	0.021	16.849	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	1099	VAL	0	-0.067	0.098	18.755	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1100	TYR	0	0.087	-0.079	19.529	0.049	0.049	0.000	0.000	0.000	0.000
187	A	1100	TYR	0	-0.005	0.133	21.294	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	1101	ASN	0	0.061	-0.102	22.069	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	1101	ASN	0	-0.045	0.060	24.470	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	1102	GLU	0	0.195	-0.077	25.214	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	1102	GLU	-1	-1.003	-0.859	29.116	0.109	0.109	0.000	0.000	0.000	0.000
192	A	1103	LYS	0	-0.041	-0.113	26.861	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	1103	LYS	1	0.878	1.063	25.940	-0.175	-0.175	0.000	0.000	0.000	0.000
194	A	1104	ILE	0	0.009	-0.079	23.728	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1104	ILE	0	-0.054	0.105	20.955	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1105	GLN	0	0.169	-0.109	25.194	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	1105	GLN	0	-0.097	0.116	25.545	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	1106	PRO	0	0.040	-0.054	24.491	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	1107	GLY	0	0.038	-0.001	23.725	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	1108	THR	0	0.012	0.006	22.825	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	1108	THR	0	-0.003	0.067	21.284	0.004	0.004	0.000	0.000	0.000	0.000
202	A	1109	ALA	0	0.099	-0.084	19.634	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1109	ALA	0	-0.050	0.118	20.089	0.003	0.003	0.000	0.000	0.000	0.000
204	A	1110	ALA	0	0.058	-0.120	18.934	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	1110	ALA	0	-0.072	0.096	22.459	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1111	ASN	0	0.108	-0.056	19.593	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	1111	ASN	0	-0.126	0.045	20.560	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	1112	VAL	0	0.064	-0.089	16.537	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	1112	VAL	0	-0.092	0.128	14.674	0.003	0.003	0.000	0.000	0.000	0.000
210	A	1113	VAL	0	0.072	-0.099	14.752	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	1113	VAL	0	-0.056	0.092	15.054	0.002	0.002	0.000	0.000	0.000	0.000
212	A	1114	GLU	0	0.101	-0.147	15.156	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	1114	GLU	-1	-0.824	-0.719	19.106	-0.164	-0.164	0.000	0.000	0.000	0.000
214	A	1115	LYS	0	0.110	-0.053	16.083	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	1115	LYS	1	0.843	1.039	15.187	0.119	0.119	0.000	0.000	0.000	0.000
216	A	1116	LEU	0	0.032	-0.132	11.857	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	1116	LEU	0	-0.098	0.112	8.604	0.018	0.018	0.000	0.000	0.000	0.000
218	A	1117	ALA	0	0.087	-0.095	11.806	-0.205	-0.205	0.000	0.000	0.000	0.000
219	A	1117	ALA	0	-0.018	0.101	15.269	0.014	0.014	0.000	0.000	0.000	0.000
220	A	1118	ASP	0	0.051	-0.124	14.121	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	1118	ASP	-1	-0.910	-0.788	16.332	-0.279	-0.279	0.000	0.000	0.000	0.000
222	A	1119	TYR	0	0.098	-0.077	11.774	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	1119	TYR	0	-0.112	0.079	7.552	0.116	0.116	0.000	0.000	0.000	0.000
224	A	1120	LEU	0	0.106	-0.104	10.292	-0.088	-0.088	0.000	0.000	0.000	0.000
225	A	1120	LEU	0	-0.115	0.097	7.609	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	1121	ILE	0	0.056	-0.114	11.112	-0.124	-0.124	0.000	0.000	0.000	0.000
227	A	1121	ILE	0	-0.086	0.109	15.009	0.006	0.006	0.000	0.000	0.000	0.000
228	A	1122	GLY	0	-0.053	-0.115	14.490	0.022	0.022	0.000	0.000	0.000	0.000
229	A	1123	GLN	0	0.030	-0.013	10.543	0.102	0.102	0.000	0.000	0.000	0.000
230	A	1123	GLN	0	-0.083	0.091	9.276	0.141	0.141	0.000	0.000	0.000	0.000
231	A	1124	GLY	0	-0.025	-0.099	11.361	-0.142	-0.142	0.000	0.000	0.000	0.000
232	A	1125	PHE	0	-0.107	-0.020	10.184	0.160	0.160	0.000	0.000	0.000	0.000
233	A	1125	PHE	0	0.071	0.034	7.976	-0.128	-0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1001:SER)