FMO DATABASE

FMODB ID: 52Y9Z

Calculation Name: 1TUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUE

Chain ID: A

ChEMBL ID:

UniProt ID: P06789

Base Structure: X-ray

Registration Date: 2023-06-22

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2526454.537032
FMO2-HF: Nuclear repulsion	2442407.393254
FMO2-HF: Total energy	-84047.143778
FMO2-MP2: Total energy	-84290.764672

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:425:SER)

Summations of interaction energy for fragment #1(A:425: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.
-69.053	-63.816	21.811	-11.933	-15.115	-6.9388939039072E-18

Interaction energy analysis for fragmet #1(A:425:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.025

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].
3	A	427	SER	0	-0.015	-0.003	2.181	-7.040	-3.996	2.651	-2.783	-2.912	0.023
4	A	428	ASN	0	0.057	0.017	4.477	3.816	3.930	-0.001	-0.029	-0.084	0.000
5	A	429	MET	0	0.056	0.025	5.946	0.625	0.625	0.000	0.000	0.000	0.000
6	A	430	SER	0	0.018	0.003	7.609	-0.510	-0.510	0.000	0.000	0.000	0.000
7	A	431	GLN	0	-0.001	-0.004	6.738	0.286	0.286	0.000	0.000	0.000	0.000
8	A	432	TRP	0	0.006	0.007	2.196	-8.657	-7.802	6.874	-3.279	-4.450	-0.034
9	A	433	ILE	0	0.046	0.023	5.133	-0.995	-0.947	-0.001	0.000	-0.046	0.000
10	A	434	ARG	1	0.961	0.990	8.505	-1.032	-1.032	0.000	0.000	0.000	0.000
11	A	435	PHE	0	0.001	0.014	5.505	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	436	ARG	1	0.806	0.884	6.699	0.480	0.480	0.000	0.000	0.000	0.000
13	A	437	CYS	0	-0.015	-0.016	9.218	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	438	SER	0	-0.054	-0.034	11.512	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	439	LYS	1	0.832	0.921	9.896	0.590	0.590	0.000	0.000	0.000	0.000
16	A	440	ILE	0	-0.014	0.011	12.462	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	441	ASP	-1	-0.876	-0.929	15.460	-0.159	-0.159	0.000	0.000	0.000	0.000
18	A	442	GLU	-1	-0.806	-0.899	19.012	0.029	0.029	0.000	0.000	0.000	0.000
19	A	443	GLY	0	-0.009	0.009	21.207	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	444	GLY	0	0.010	0.009	21.950	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	445	ASP	-1	-0.810	-0.943	22.940	0.106	0.106	0.000	0.000	0.000	0.000
22	A	446	TRP	0	-0.027	-0.008	22.177	0.007	0.007	0.000	0.000	0.000	0.000
23	A	447	ARG	1	0.887	0.950	23.132	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	448	PRO	0	0.058	0.029	24.815	0.008	0.008	0.000	0.000	0.000	0.000
25	A	449	ILE	0	0.021	0.027	19.742	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	450	VAL	0	-0.029	-0.016	23.801	0.009	0.009	0.000	0.000	0.000	0.000
27	A	451	GLN	0	-0.024	-0.017	26.110	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	452	PHE	0	0.027	0.021	24.795	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	453	LEU	0	-0.027	-0.008	22.766	0.001	0.001	0.000	0.000	0.000	0.000
30	A	454	ARG	1	0.866	0.898	27.093	-0.146	-0.146	0.000	0.000	0.000	0.000
31	A	455	TYR	0	-0.058	-0.031	30.562	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	456	GLN	0	-0.025	-0.021	28.189	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	457	GLN	0	-0.046	-0.026	30.998	0.002	0.002	0.000	0.000	0.000	0.000
34	A	458	ILE	0	-0.029	0.007	25.829	0.015	0.015	0.000	0.000	0.000	0.000
35	A	459	GLU	-1	-0.764	-0.868	28.900	0.170	0.170	0.000	0.000	0.000	0.000
36	A	460	PHE	0	0.006	-0.001	23.096	0.024	0.024	0.000	0.000	0.000	0.000
37	A	461	ILE	0	0.004	-0.004	25.029	0.031	0.031	0.000	0.000	0.000	0.000
38	A	462	THR	0	0.031	0.011	25.381	0.034	0.034	0.000	0.000	0.000	0.000
39	A	463	PHE	0	0.032	0.020	19.499	0.036	0.036	0.000	0.000	0.000	0.000
40	A	464	LEU	0	-0.008	-0.004	19.998	0.046	0.046	0.000	0.000	0.000	0.000
41	A	465	GLY	0	0.028	0.015	20.573	0.066	0.066	0.000	0.000	0.000	0.000
42	A	466	ALA	0	-0.003	0.001	21.458	0.053	0.053	0.000	0.000	0.000	0.000
43	A	467	LEU	0	0.017	0.011	15.121	0.068	0.068	0.000	0.000	0.000	0.000
44	A	468	LYS	1	0.829	0.902	16.360	-0.499	-0.499	0.000	0.000	0.000	0.000
45	A	469	SER	0	-0.057	-0.027	16.896	0.109	0.109	0.000	0.000	0.000	0.000
46	A	470	PHE	0	-0.009	0.009	13.367	0.134	0.134	0.000	0.000	0.000	0.000
47	A	471	LEU	0	0.013	-0.003	11.088	0.173	0.173	0.000	0.000	0.000	0.000
48	A	472	LYS	1	0.825	0.909	11.622	-0.735	-0.735	0.000	0.000	0.000	0.000
49	A	473	GLY	0	-0.015	0.005	12.538	0.084	0.084	0.000	0.000	0.000	0.000
50	A	474	THR	0	-0.046	-0.037	13.423	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	475	PRO	0	0.036	0.004	17.035	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	476	LYS	1	0.852	0.921	19.116	-0.350	-0.350	0.000	0.000	0.000	0.000
53	A	477	LYS	1	0.902	0.943	19.283	-0.447	-0.447	0.000	0.000	0.000	0.000
54	A	478	ASN	0	-0.030	0.005	13.133	0.219	0.219	0.000	0.000	0.000	0.000
55	A	479	CYS	0	-0.035	-0.016	14.960	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	480	LEU	0	-0.016	0.005	17.302	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	481	VAL	0	-0.006	0.004	19.088	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	482	PHE	0	-0.009	-0.005	19.904	0.013	0.013	0.000	0.000	0.000	0.000
59	A	483	CYS	0	0.015	0.000	23.663	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	484	GLY	0	0.032	0.021	27.102	0.006	0.006	0.000	0.000	0.000	0.000
61	A	485	PRO	0	0.095	0.048	29.196	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	486	ALA	0	0.031	0.026	28.697	0.004	0.004	0.000	0.000	0.000	0.000
63	A	487	ASN	0	0.021	0.004	29.200	0.001	0.001	0.000	0.000	0.000	0.000
64	A	488	THR	0	0.005	0.006	28.772	0.001	0.001	0.000	0.000	0.000	0.000
65	A	489	GLY	0	0.012	0.010	27.145	0.007	0.007	0.000	0.000	0.000	0.000
66	A	490	LYS	1	0.757	0.874	24.589	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	491	SER	0	0.016	-0.018	21.971	0.022	0.022	0.000	0.000	0.000	0.000
68	A	492	TYR	0	-0.016	-0.003	20.931	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	493	PHE	0	0.019	0.012	20.556	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	494	GLY	0	0.058	0.019	18.475	0.019	0.019	0.000	0.000	0.000	0.000
71	A	495	MET	0	0.038	0.014	16.547	0.000	0.000	0.000	0.000	0.000	0.000
72	A	496	SER	0	-0.039	-0.022	15.945	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	497	PHE	0	-0.011	0.003	12.574	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	498	ILE	0	0.016	-0.001	11.552	0.051	0.051	0.000	0.000	0.000	0.000
75	A	499	HIS	0	-0.036	-0.023	11.129	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	500	PHE	0	0.025	0.021	11.422	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	501	ILE	0	-0.046	-0.034	7.578	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	502	GLN	0	-0.050	-0.024	6.929	-0.371	-0.371	0.000	0.000	0.000	0.000
79	A	503	GLY	0	-0.003	0.013	6.635	-0.379	-0.379	0.000	0.000	0.000	0.000
80	A	504	ALA	0	-0.017	-0.006	8.422	-0.277	-0.277	0.000	0.000	0.000	0.000
81	A	505	VAL	0	-0.019	-0.024	10.067	0.228	0.228	0.000	0.000	0.000	0.000
82	A	506	ILE	0	-0.029	-0.001	12.613	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	507	SER	0	0.045	0.005	15.149	0.048	0.048	0.000	0.000	0.000	0.000
84	A	508	PHE	0	0.008	-0.006	18.916	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	509	VAL	0	0.020	0.017	21.270	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	510	ASN	0	0.003	0.003	23.427	0.021	0.021	0.000	0.000	0.000	0.000
87	A	511	SER	0	-0.032	-0.023	23.627	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	512	THR	0	0.019	0.007	25.569	0.008	0.008	0.000	0.000	0.000	0.000
89	A	513	SER	0	0.015	0.004	21.769	0.001	0.001	0.000	0.000	0.000	0.000
90	A	514	HIS	1	0.886	0.938	16.827	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	515	PHE	0	0.020	0.002	16.918	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	516	TRP	0	0.040	0.031	17.100	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	517	LEU	0	-0.017	-0.018	13.630	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	518	GLU	-1	-0.892	-0.942	12.144	-0.604	-0.604	0.000	0.000	0.000	0.000
95	A	519	PRO	0	-0.014	-0.006	10.595	-0.162	-0.162	0.000	0.000	0.000	0.000
96	A	520	LEU	0	-0.028	-0.020	8.116	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	521	THR	0	-0.039	-0.040	7.592	0.365	0.365	0.000	0.000	0.000	0.000
98	A	522	ASP	-1	-0.909	-0.952	3.840	-3.042	-2.851	0.001	-0.086	-0.107	0.000
99	A	523	THR	0	-0.004	0.012	2.220	-9.167	-7.060	2.408	-2.225	-2.291	-0.029
100	A	524	LYS	1	0.836	0.909	2.030	-41.573	-42.692	9.880	-3.530	-5.230	0.040
101	A	525	VAL	0	-0.024	-0.019	5.090	0.005	0.002	-0.001	-0.001	0.005	0.000
102	A	526	ALA	0	0.014	0.025	8.684	-0.433	-0.433	0.000	0.000	0.000	0.000
103	A	527	MET	0	0.002	0.011	10.829	0.102	0.102	0.000	0.000	0.000	0.000
104	A	528	LEU	0	-0.036	-0.015	14.472	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	529	ASP	-1	-0.790	-0.861	17.726	0.000	0.000	0.000	0.000	0.000	0.000
106	A	530	ASP	-1	-0.864	-0.930	20.607	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	531	ALA	0	0.030	0.026	21.822	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	532	THR	0	0.043	0.034	23.656	0.016	0.016	0.000	0.000	0.000	0.000
109	A	533	THR	0	0.052	0.013	26.696	0.012	0.012	0.000	0.000	0.000	0.000
110	A	534	THR	0	0.000	0.015	27.799	0.011	0.011	0.000	0.000	0.000	0.000
111	A	535	CYS	0	0.010	0.022	22.166	0.000	0.000	0.000	0.000	0.000	0.000
112	A	536	TRP	0	0.045	0.008	21.723	0.023	0.023	0.000	0.000	0.000	0.000
113	A	537	THR	0	0.018	0.005	25.627	0.016	0.016	0.000	0.000	0.000	0.000
114	A	538	TYR	0	-0.047	-0.035	19.905	0.014	0.014	0.000	0.000	0.000	0.000
115	A	539	PHE	0	0.025	-0.012	17.284	0.009	0.009	0.000	0.000	0.000	0.000
116	A	540	ASP	-1	-0.815	-0.891	22.768	0.160	0.160	0.000	0.000	0.000	0.000
117	A	541	THR	0	-0.015	-0.003	25.698	0.012	0.012	0.000	0.000	0.000	0.000
118	A	542	TYR	0	-0.002	-0.011	22.320	0.003	0.003	0.000	0.000	0.000	0.000
119	A	543	MET	0	-0.027	0.014	15.686	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	544	ARG	1	0.874	0.929	19.659	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	545	ASN	0	0.026	0.005	18.127	0.014	0.014	0.000	0.000	0.000	0.000
122	A	546	ALA	0	0.037	0.023	15.503	0.062	0.062	0.000	0.000	0.000	0.000
123	A	547	LEU	0	0.001	0.011	16.476	0.091	0.091	0.000	0.000	0.000	0.000
124	A	548	ASP	-1	-0.808	-0.876	19.233	0.384	0.384	0.000	0.000	0.000	0.000
125	A	549	GLY	0	-0.005	-0.004	15.470	0.020	0.020	0.000	0.000	0.000	0.000
126	A	550	ASN	0	-0.056	-0.026	15.081	0.085	0.085	0.000	0.000	0.000	0.000
127	A	551	PRO	0	-0.014	-0.005	13.912	0.028	0.028	0.000	0.000	0.000	0.000
128	A	552	ILE	0	0.006	0.007	13.091	-0.058	-0.058	0.000	0.000	0.000	0.000
129	A	553	SER	0	0.017	0.000	14.925	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	554	ILE	0	0.003	0.004	12.649	0.020	0.020	0.000	0.000	0.000	0.000
131	A	555	ASP	-1	-0.760	-0.850	16.455	-0.125	-0.125	0.000	0.000	0.000	0.000
132	A	556	ARG	1	0.912	0.939	18.806	0.181	0.181	0.000	0.000	0.000	0.000
133	A	557	LYS	1	1.002	1.019	19.763	0.297	0.297	0.000	0.000	0.000	0.000
134	A	558	HIS	0	0.011	-0.010	21.219	0.008	0.008	0.000	0.000	0.000	0.000
135	A	559	LYS	1	0.816	0.871	22.250	0.074	0.074	0.000	0.000	0.000	0.000
136	A	560	PRO	0	0.035	0.034	19.667	0.008	0.008	0.000	0.000	0.000	0.000
137	A	561	LEU	0	-0.030	-0.011	19.455	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	562	ILE	0	0.030	0.032	13.106	0.037	0.037	0.000	0.000	0.000	0.000
139	A	563	GLN	0	-0.011	-0.023	14.491	0.045	0.045	0.000	0.000	0.000	0.000
140	A	564	LEU	0	0.028	0.024	7.794	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	565	LYS	1	0.865	0.950	9.527	-1.335	-1.335	0.000	0.000	0.000	0.000
142	A	566	CYS	0	-0.014	-0.003	9.143	0.045	0.045	0.000	0.000	0.000	0.000
143	A	567	PRO	0	0.045	0.032	7.030	0.248	0.248	0.000	0.000	0.000	0.000
144	A	568	PRO	0	0.033	0.018	9.075	-0.308	-0.308	0.000	0.000	0.000	0.000
145	A	569	ILE	0	0.001	-0.009	11.143	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	570	LEU	0	0.002	0.001	13.821	0.010	0.010	0.000	0.000	0.000	0.000
147	A	571	LEU	0	-0.013	-0.010	16.055	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	572	THR	0	-0.049	-0.043	18.967	0.022	0.022	0.000	0.000	0.000	0.000
149	A	573	THR	0	0.001	-0.014	22.231	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	574	ASN	0	0.064	0.024	25.692	0.012	0.012	0.000	0.000	0.000	0.000
151	A	575	ILE	0	-0.026	-0.013	28.488	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	576	HIS	0	0.048	-0.001	28.269	0.005	0.005	0.000	0.000	0.000	0.000
153	A	577	PRO	0	-0.032	-0.008	24.993	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	578	ALA	0	-0.032	-0.021	28.133	0.010	0.010	0.000	0.000	0.000	0.000
155	A	579	LYS	1	0.819	0.887	30.225	-0.121	-0.121	0.000	0.000	0.000	0.000
156	A	580	ASP	-1	-0.783	-0.873	33.715	0.078	0.078	0.000	0.000	0.000	0.000
157	A	581	ASN	0	-0.047	-0.030	33.653	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	582	ARG	1	0.821	0.905	32.671	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	583	TRP	0	-0.040	-0.022	28.366	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	584	PRO	0	0.094	0.042	29.259	0.018	0.018	0.000	0.000	0.000	0.000
161	A	585	TYR	0	-0.087	-0.055	23.744	0.006	0.006	0.000	0.000	0.000	0.000
162	A	586	LEU	0	-0.004	-0.019	23.025	0.028	0.028	0.000	0.000	0.000	0.000
163	A	587	GLU	-1	-0.819	-0.896	25.339	0.166	0.166	0.000	0.000	0.000	0.000
164	A	588	SER	0	-0.050	-0.015	27.732	0.019	0.019	0.000	0.000	0.000	0.000
165	A	589	ARG	1	0.768	0.860	22.729	-0.240	-0.240	0.000	0.000	0.000	0.000
166	A	590	ILE	0	0.049	0.052	20.964	0.040	0.040	0.000	0.000	0.000	0.000
167	A	591	THR	0	-0.036	-0.033	21.950	0.013	0.013	0.000	0.000	0.000	0.000
168	A	592	VAL	0	0.008	0.007	22.581	0.010	0.010	0.000	0.000	0.000	0.000
169	A	593	PHE	0	-0.010	0.005	22.418	0.009	0.009	0.000	0.000	0.000	0.000
170	A	594	GLU	-1	-0.781	-0.888	26.294	0.117	0.117	0.000	0.000	0.000	0.000
171	A	595	PHE	0	-0.043	-0.019	24.089	0.005	0.005	0.000	0.000	0.000	0.000
172	A	596	PRO	0	0.000	0.001	30.010	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	597	ASN	0	-0.007	0.003	32.738	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	598	ALA	0	0.032	0.015	32.201	0.000	0.000	0.000	0.000	0.000	0.000
175	A	599	PHE	0	0.005	-0.002	26.365	0.008	0.008	0.000	0.000	0.000	0.000
176	A	600	PRO	0	-0.024	0.009	30.390	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	601	PHE	0	0.013	-0.007	30.824	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	602	ASP	-1	-0.770	-0.901	34.824	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	603	LYS	1	0.900	0.957	37.294	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	604	ASN	0	-0.073	-0.041	38.431	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	605	GLY	0	0.021	0.019	36.889	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	606	ASN	0	-0.052	-0.016	33.037	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	607	PRO	0	0.009	0.009	28.715	0.008	0.008	0.000	0.000	0.000	0.000
184	A	608	VAL	0	-0.029	-0.017	31.167	0.001	0.001	0.000	0.000	0.000	0.000
185	A	609	TYR	0	-0.032	-0.019	27.414	0.010	0.010	0.000	0.000	0.000	0.000
186	A	610	GLU	-1	-0.841	-0.911	24.575	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	611	ILE	0	-0.032	-0.018	19.753	0.021	0.021	0.000	0.000	0.000	0.000
188	A	612	ASN	0	0.032	0.012	19.107	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	613	ASP	-1	-0.707	-0.843	13.857	-0.305	-0.305	0.000	0.000	0.000	0.000
190	A	614	LYS	1	0.907	0.932	16.259	0.127	0.127	0.000	0.000	0.000	0.000
191	A	615	ASN	0	0.007	0.004	18.610	0.035	0.035	0.000	0.000	0.000	0.000
192	A	616	TRP	0	-0.018	-0.023	15.250	0.090	0.090	0.000	0.000	0.000	0.000
193	A	617	LYS	1	0.781	0.891	15.115	0.079	0.079	0.000	0.000	0.000	0.000
194	A	618	CYS	0	-0.006	0.018	16.064	0.060	0.060	0.000	0.000	0.000	0.000
195	A	619	PHE	0	0.004	-0.023	17.723	0.028	0.028	0.000	0.000	0.000	0.000
196	A	620	PHE	0	0.018	0.017	13.248	0.063	0.063	0.000	0.000	0.000	0.000
197	A	621	GLU	-1	-0.813	-0.914	16.220	0.241	0.241	0.000	0.000	0.000	0.000
198	A	622	ARG	1	0.892	0.967	18.224	-0.184	-0.184	0.000	0.000	0.000	0.000
199	A	623	THR	0	-0.080	-0.065	18.721	0.014	0.014	0.000	0.000	0.000	0.000
200	A	624	TRP	0	0.018	0.021	11.270	0.025	0.025	0.000	0.000	0.000	0.000
201	A	625	SER	0	0.017	0.004	17.446	0.081	0.081	0.000	0.000	0.000	0.000
202	A	626	ARG	1	0.906	0.945	20.132	-0.299	-0.299	0.000	0.000	0.000	0.000
203	A	627	LEU	0	0.025	0.004	15.629	0.003	0.003	0.000	0.000	0.000	0.000
204	A	628	ASP	-1	-0.821	-0.886	16.500	0.903	0.903	0.000	0.000	0.000	0.000
205	A	629	LEU	0	-0.017	0.006	11.606	0.157	0.157	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:425:SER)