FMO DATABASE

FMODB ID: K98R3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2520324.717462
FMO2-HF: Nuclear repulsion	2436278.821144
FMO2-HF: Total energy	-84045.896318
FMO2-MP2: Total energy	-84289.49965

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.
-36.92	-30.307	7.69	-6.559	-7.745	0.039

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 : 0.052 / q_NPA : 0.018

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	-0.012	0.006	1.969	-14.053	-11.261	5.902	-4.313	-4.381	0.038
4	A	428	ASN	0	0.042	0.010	4.144	0.586	0.782	0.001	-0.061	-0.136	0.000
5	A	429	MET	0	0.073	0.026	6.223	0.939	0.939	0.000	0.000	0.000	0.000
6	A	430	SER	0	0.010	0.005	7.748	-0.164	-0.164	0.000	0.000	0.000	0.000
7	A	431	GLN	0	0.000	-0.014	6.706	0.383	0.383	0.000	0.000	0.000	0.000
8	A	432	TRP	0	-0.034	-0.013	3.406	-1.382	0.172	0.205	-0.624	-1.135	-0.002
9	A	433	ILE	0	0.052	0.024	6.095	-0.972	-0.972	0.000	0.000	0.000	0.000
10	A	434	ARG	1	0.985	0.993	9.689	-1.447	-1.447	0.000	0.000	0.000	0.000
11	A	435	PHE	0	0.004	0.004	6.559	-0.436	-0.436	0.000	0.000	0.000	0.000
12	A	436	ARG	1	0.841	0.911	7.612	-0.625	-0.625	0.000	0.000	0.000	0.000
13	A	437	CYS	0	-0.015	-0.013	10.178	-0.221	-0.221	0.000	0.000	0.000	0.000
14	A	438	SER	0	-0.009	0.008	11.622	-0.130	-0.130	0.000	0.000	0.000	0.000
15	A	439	LYS	1	0.856	0.942	10.044	0.248	0.248	0.000	0.000	0.000	0.000
16	A	440	ILE	0	-0.046	-0.005	13.398	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	441	ASP	-1	-0.892	-0.943	16.230	0.042	0.042	0.000	0.000	0.000	0.000
18	A	442	GLU	-1	-0.880	-0.946	19.989	0.278	0.278	0.000	0.000	0.000	0.000
19	A	443	GLY	0	0.001	-0.006	22.209	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	444	GLY	0	-0.056	-0.023	22.787	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	445	ASP	-1	-0.766	-0.923	23.800	0.185	0.185	0.000	0.000	0.000	0.000
22	A	446	TRP	0	-0.049	-0.019	22.891	0.008	0.008	0.000	0.000	0.000	0.000
23	A	447	ARG	1	0.906	0.952	24.191	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	448	PRO	0	0.058	0.041	26.128	0.002	0.002	0.000	0.000	0.000	0.000
25	A	449	ILE	0	0.024	0.024	20.514	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	450	VAL	0	-0.036	-0.018	24.727	0.001	0.001	0.000	0.000	0.000	0.000
27	A	451	GLN	0	-0.022	-0.028	26.807	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	452	PHE	0	0.019	0.029	25.521	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	453	LEU	0	-0.001	0.002	23.508	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	454	ARG	1	0.952	0.972	27.755	-0.184	-0.184	0.000	0.000	0.000	0.000
31	A	455	TYR	0	-0.063	-0.052	31.249	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	456	GLN	0	-0.037	-0.028	28.716	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	457	GLN	0	-0.019	-0.010	31.421	0.007	0.007	0.000	0.000	0.000	0.000
34	A	458	ILE	0	-0.027	0.007	26.387	0.011	0.011	0.000	0.000	0.000	0.000
35	A	459	GLU	-1	-0.924	-0.965	29.843	0.203	0.203	0.000	0.000	0.000	0.000
36	A	460	PHE	0	0.008	-0.010	24.003	0.023	0.023	0.000	0.000	0.000	0.000
37	A	461	ILE	0	0.016	0.002	25.716	0.030	0.030	0.000	0.000	0.000	0.000
38	A	462	THR	0	0.033	0.013	25.785	0.030	0.030	0.000	0.000	0.000	0.000
39	A	463	PHE	0	0.042	0.023	20.052	0.032	0.032	0.000	0.000	0.000	0.000
40	A	464	LEU	0	-0.013	-0.002	20.541	0.042	0.042	0.000	0.000	0.000	0.000
41	A	465	GLY	0	0.010	0.003	20.774	0.060	0.060	0.000	0.000	0.000	0.000
42	A	466	ALA	0	-0.023	-0.022	21.189	0.043	0.043	0.000	0.000	0.000	0.000
43	A	467	LEU	0	0.011	0.007	15.534	0.045	0.045	0.000	0.000	0.000	0.000
44	A	468	LYS	1	0.942	0.978	16.281	-0.479	-0.479	0.000	0.000	0.000	0.000
45	A	469	SER	0	-0.065	-0.037	16.367	0.096	0.096	0.000	0.000	0.000	0.000
46	A	470	PHE	0	0.000	0.007	13.765	0.092	0.092	0.000	0.000	0.000	0.000
47	A	471	LEU	0	-0.001	-0.007	11.374	0.114	0.114	0.000	0.000	0.000	0.000
48	A	472	LYS	1	0.861	0.940	11.349	-0.682	-0.682	0.000	0.000	0.000	0.000
49	A	473	GLY	0	0.005	0.023	13.278	0.076	0.076	0.000	0.000	0.000	0.000
50	A	474	THR	0	-0.081	-0.035	14.046	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	475	PRO	0	0.069	0.033	17.716	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	476	LYS	1	0.866	0.937	20.003	-0.321	-0.321	0.000	0.000	0.000	0.000
53	A	477	LYS	1	0.905	0.946	19.591	-0.431	-0.431	0.000	0.000	0.000	0.000
54	A	478	ASN	0	0.024	0.020	13.917	0.164	0.164	0.000	0.000	0.000	0.000
55	A	479	CYS	0	-0.008	0.002	16.111	0.029	0.029	0.000	0.000	0.000	0.000
56	A	480	LEU	0	-0.009	0.005	17.596	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	481	VAL	0	0.006	0.005	19.832	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	482	PHE	0	-0.023	-0.004	20.144	0.010	0.010	0.000	0.000	0.000	0.000
59	A	483	CYS	0	0.016	-0.004	24.303	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	484	GLY	0	0.070	0.043	27.806	0.005	0.005	0.000	0.000	0.000	0.000
61	A	485	PRO	0	0.076	0.042	29.714	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	486	ALA	0	0.015	0.007	29.210	0.009	0.009	0.000	0.000	0.000	0.000
63	A	487	ASN	0	0.026	0.009	29.870	0.007	0.007	0.000	0.000	0.000	0.000
64	A	488	THR	0	0.017	0.016	29.433	0.004	0.004	0.000	0.000	0.000	0.000
65	A	489	GLY	0	0.021	0.016	27.624	0.009	0.009	0.000	0.000	0.000	0.000
66	A	490	LYS	1	0.844	0.927	25.153	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	491	SER	0	0.019	-0.036	22.645	0.029	0.029	0.000	0.000	0.000	0.000
68	A	492	TYR	0	0.023	0.030	21.639	0.005	0.005	0.000	0.000	0.000	0.000
69	A	493	PHE	0	0.008	0.009	21.396	0.011	0.011	0.000	0.000	0.000	0.000
70	A	494	GLY	0	0.051	0.010	19.132	0.033	0.033	0.000	0.000	0.000	0.000
71	A	495	MET	0	0.048	0.014	17.384	0.032	0.032	0.000	0.000	0.000	0.000
72	A	496	SER	0	-0.040	-0.028	16.599	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	497	PHE	0	-0.011	0.001	12.731	0.037	0.037	0.000	0.000	0.000	0.000
74	A	498	ILE	0	0.023	0.003	12.344	0.093	0.093	0.000	0.000	0.000	0.000
75	A	499	HIS	0	-0.054	-0.028	11.722	-0.100	-0.100	0.000	0.000	0.000	0.000
76	A	500	PHE	0	0.028	0.015	12.196	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	501	ILE	0	-0.041	-0.017	8.083	0.078	0.078	0.000	0.000	0.000	0.000
78	A	502	GLN	0	-0.017	-0.012	7.116	0.013	0.013	0.000	0.000	0.000	0.000
79	A	503	GLY	0	-0.003	0.005	7.466	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	504	ALA	0	-0.001	0.008	8.879	-0.213	-0.213	0.000	0.000	0.000	0.000
81	A	505	VAL	0	0.005	-0.003	10.599	0.177	0.177	0.000	0.000	0.000	0.000
82	A	506	ILE	0	-0.041	-0.013	13.059	-0.083	-0.083	0.000	0.000	0.000	0.000
83	A	507	SER	0	0.018	-0.005	15.542	0.052	0.052	0.000	0.000	0.000	0.000
84	A	508	PHE	0	0.024	0.002	19.166	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	509	VAL	0	0.025	0.019	21.441	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	510	ASN	0	0.008	0.000	23.696	0.019	0.019	0.000	0.000	0.000	0.000
87	A	511	SER	0	-0.048	-0.020	23.793	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	512	THR	0	0.022	0.011	26.146	0.009	0.009	0.000	0.000	0.000	0.000
89	A	513	SER	0	0.023	0.010	22.344	0.002	0.002	0.000	0.000	0.000	0.000
90	A	514	HIS	1	0.938	0.955	17.718	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	515	PHE	0	0.017	-0.009	17.433	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	516	TRP	0	0.029	0.023	17.188	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	517	LEU	0	-0.019	-0.019	14.119	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	518	GLU	-1	-0.908	-0.951	12.562	-0.679	-0.679	0.000	0.000	0.000	0.000
95	A	519	PRO	0	-0.003	0.028	10.735	-0.121	-0.121	0.000	0.000	0.000	0.000
96	A	520	LEU	0	-0.017	-0.011	8.841	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	521	THR	0	-0.029	-0.060	7.954	0.394	0.394	0.000	0.000	0.000	0.000
98	A	522	ASP	-1	-0.913	-0.947	4.016	-2.092	-2.010	-0.001	-0.027	-0.055	0.000
99	A	523	THR	0	-0.008	0.014	3.410	-2.888	-1.921	0.013	-0.553	-0.427	-0.004
100	A	524	LYS	1	0.855	0.927	2.307	-13.725	-12.703	1.570	-0.981	-1.611	0.007
101	A	525	VAL	0	-0.019	-0.013	5.879	0.033	0.033	0.000	0.000	0.000	0.000
102	A	526	ALA	0	0.019	0.019	9.658	-0.263	-0.263	0.000	0.000	0.000	0.000
103	A	527	MET	0	-0.036	0.006	11.682	0.079	0.079	0.000	0.000	0.000	0.000
104	A	528	LEU	0	-0.034	-0.008	15.190	-0.080	-0.080	0.000	0.000	0.000	0.000
105	A	529	ASP	-1	-0.817	-0.881	18.231	0.070	0.070	0.000	0.000	0.000	0.000
106	A	530	ASP	-1	-0.942	-0.969	21.109	0.010	0.010	0.000	0.000	0.000	0.000
107	A	531	ALA	0	0.006	0.006	22.927	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	532	THR	0	0.055	0.029	24.561	0.009	0.009	0.000	0.000	0.000	0.000
109	A	533	THR	0	0.049	0.005	27.561	0.013	0.013	0.000	0.000	0.000	0.000
110	A	534	THR	0	-0.003	-0.005	28.070	0.009	0.009	0.000	0.000	0.000	0.000
111	A	535	CYS	0	-0.022	0.019	22.753	0.005	0.005	0.000	0.000	0.000	0.000
112	A	536	TRP	0	0.069	0.019	22.832	0.016	0.016	0.000	0.000	0.000	0.000
113	A	537	THR	0	0.011	0.015	26.561	0.011	0.011	0.000	0.000	0.000	0.000
114	A	538	TYR	0	-0.028	-0.024	20.734	0.010	0.010	0.000	0.000	0.000	0.000
115	A	539	PHE	0	0.022	-0.016	18.520	0.006	0.006	0.000	0.000	0.000	0.000
116	A	540	ASP	-1	-0.830	-0.909	23.642	0.141	0.141	0.000	0.000	0.000	0.000
117	A	541	THR	0	-0.019	0.003	26.721	0.004	0.004	0.000	0.000	0.000	0.000
118	A	542	TYR	0	-0.013	-0.022	22.987	0.001	0.001	0.000	0.000	0.000	0.000
119	A	543	MET	0	-0.041	0.007	16.522	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	544	ARG	1	0.942	0.975	20.610	-0.089	-0.089	0.000	0.000	0.000	0.000
121	A	545	ASN	0	0.031	0.012	18.790	0.029	0.029	0.000	0.000	0.000	0.000
122	A	546	ALA	0	0.022	0.018	16.485	0.051	0.051	0.000	0.000	0.000	0.000
123	A	547	LEU	0	-0.034	-0.017	17.409	0.071	0.071	0.000	0.000	0.000	0.000
124	A	548	ASP	-1	-0.793	-0.857	20.104	0.315	0.315	0.000	0.000	0.000	0.000
125	A	549	GLY	0	-0.030	-0.004	16.308	0.032	0.032	0.000	0.000	0.000	0.000
126	A	550	ASN	0	-0.040	-0.022	16.586	0.082	0.082	0.000	0.000	0.000	0.000
127	A	551	PRO	0	-0.026	-0.019	14.235	0.015	0.015	0.000	0.000	0.000	0.000
128	A	552	ILE	0	0.011	-0.002	13.276	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	553	SER	0	0.012	0.000	15.175	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	554	ILE	0	0.001	0.007	12.885	0.020	0.020	0.000	0.000	0.000	0.000
131	A	555	ASP	-1	-0.789	-0.886	16.485	-0.167	-0.167	0.000	0.000	0.000	0.000
132	A	556	ARG	1	0.908	0.946	18.846	0.202	0.202	0.000	0.000	0.000	0.000
133	A	557	LYS	1	1.020	1.024	19.524	0.382	0.382	0.000	0.000	0.000	0.000
134	A	558	HIS	0	-0.006	-0.021	21.047	0.006	0.006	0.000	0.000	0.000	0.000
135	A	559	LYS	1	0.900	0.935	22.231	0.109	0.109	0.000	0.000	0.000	0.000
136	A	560	PRO	0	-0.050	-0.011	19.698	0.006	0.006	0.000	0.000	0.000	0.000
137	A	561	LEU	0	-0.001	-0.001	19.151	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	562	ILE	0	0.026	0.023	13.196	0.022	0.022	0.000	0.000	0.000	0.000
139	A	563	GLN	0	-0.011	-0.022	14.991	0.036	0.036	0.000	0.000	0.000	0.000
140	A	564	LEU	0	0.015	0.021	8.254	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	565	LYS	1	0.925	0.970	9.880	-1.097	-1.097	0.000	0.000	0.000	0.000
142	A	566	CYS	0	-0.028	-0.006	9.738	0.019	0.019	0.000	0.000	0.000	0.000
143	A	567	PRO	0	0.029	0.034	7.966	0.165	0.165	0.000	0.000	0.000	0.000
144	A	568	PRO	0	0.045	0.020	9.772	-0.245	-0.245	0.000	0.000	0.000	0.000
145	A	569	ILE	0	-0.010	-0.004	12.122	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	570	LEU	0	0.001	0.000	14.750	0.003	0.003	0.000	0.000	0.000	0.000
147	A	571	LEU	0	-0.014	-0.012	16.997	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	572	THR	0	-0.019	-0.017	20.008	0.019	0.019	0.000	0.000	0.000	0.000
149	A	573	THR	0	0.018	-0.003	22.927	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	574	ASN	0	0.031	0.004	26.262	0.016	0.016	0.000	0.000	0.000	0.000
151	A	575	ILE	0	-0.015	0.003	29.001	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	576	HIS	0	0.063	0.012	28.916	0.007	0.007	0.000	0.000	0.000	0.000
153	A	577	PRO	0	-0.021	-0.009	26.194	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	578	ALA	0	-0.007	-0.007	29.182	0.004	0.004	0.000	0.000	0.000	0.000
155	A	579	LYS	1	0.920	0.954	31.161	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	580	ASP	-1	-0.789	-0.871	34.575	0.086	0.086	0.000	0.000	0.000	0.000
157	A	581	ASN	0	-0.031	-0.016	34.603	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	582	ARG	1	0.828	0.896	33.333	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	583	TRP	0	-0.077	-0.027	29.208	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	584	PRO	0	0.083	0.042	30.283	0.016	0.016	0.000	0.000	0.000	0.000
161	A	585	TYR	0	-0.109	-0.087	24.693	0.005	0.005	0.000	0.000	0.000	0.000
162	A	586	LEU	0	-0.023	-0.027	24.002	0.024	0.024	0.000	0.000	0.000	0.000
163	A	587	GLU	-1	-0.838	-0.915	26.332	0.163	0.163	0.000	0.000	0.000	0.000
164	A	588	SER	0	-0.047	-0.012	28.583	0.014	0.014	0.000	0.000	0.000	0.000
165	A	589	ARG	1	0.775	0.860	23.222	-0.222	-0.222	0.000	0.000	0.000	0.000
166	A	590	ILE	0	0.033	0.029	22.070	0.030	0.030	0.000	0.000	0.000	0.000
167	A	591	THR	0	-0.044	-0.019	22.346	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	592	VAL	0	0.005	-0.002	23.382	0.009	0.009	0.000	0.000	0.000	0.000
169	A	593	PHE	0	-0.036	-0.012	22.866	0.006	0.006	0.000	0.000	0.000	0.000
170	A	594	GLU	-1	-0.893	-0.961	26.690	0.129	0.129	0.000	0.000	0.000	0.000
171	A	595	PHE	0	-0.055	-0.028	24.372	0.009	0.009	0.000	0.000	0.000	0.000
172	A	596	PRO	0	0.004	0.007	30.190	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	597	ASN	0	-0.018	-0.008	33.073	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	598	ALA	0	0.031	0.020	32.754	0.004	0.004	0.000	0.000	0.000	0.000
175	A	599	PHE	0	-0.003	0.010	27.422	0.008	0.008	0.000	0.000	0.000	0.000
176	A	600	PRO	0	-0.020	0.009	31.509	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	601	PHE	0	0.025	0.002	32.056	0.002	0.002	0.000	0.000	0.000	0.000
178	A	602	ASP	-1	-0.837	-0.926	35.689	0.043	0.043	0.000	0.000	0.000	0.000
179	A	603	LYS	1	0.925	0.941	38.209	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	604	ASN	0	-0.052	-0.023	38.819	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	605	GLY	0	-0.002	0.011	37.622	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	606	ASN	0	-0.009	0.007	34.020	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	607	PRO	0	0.000	0.005	29.733	0.005	0.005	0.000	0.000	0.000	0.000
184	A	608	VAL	0	-0.012	-0.004	32.187	0.003	0.003	0.000	0.000	0.000	0.000
185	A	609	TYR	0	-0.023	-0.021	28.249	0.010	0.010	0.000	0.000	0.000	0.000
186	A	610	GLU	-1	-0.891	-0.938	25.921	0.043	0.043	0.000	0.000	0.000	0.000
187	A	611	ILE	0	-0.051	-0.027	20.767	0.025	0.025	0.000	0.000	0.000	0.000
188	A	612	ASN	0	0.066	0.023	19.915	0.004	0.004	0.000	0.000	0.000	0.000
189	A	613	ASP	-1	-0.771	-0.894	15.232	0.109	0.109	0.000	0.000	0.000	0.000
190	A	614	LYS	1	0.968	0.994	17.350	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	615	ASN	0	0.025	0.009	19.792	0.033	0.033	0.000	0.000	0.000	0.000
192	A	616	TRP	0	0.001	-0.014	16.178	0.073	0.073	0.000	0.000	0.000	0.000
193	A	617	LYS	1	0.820	0.910	16.446	-0.221	-0.221	0.000	0.000	0.000	0.000
194	A	618	CYS	0	0.006	0.025	17.403	0.040	0.040	0.000	0.000	0.000	0.000
195	A	619	PHE	0	-0.006	-0.025	18.327	0.006	0.006	0.000	0.000	0.000	0.000
196	A	620	PHE	0	0.003	-0.008	14.095	0.040	0.040	0.000	0.000	0.000	0.000
197	A	621	GLU	-1	-0.883	-0.941	17.464	0.474	0.474	0.000	0.000	0.000	0.000
198	A	622	ARG	1	0.898	0.958	19.374	-0.300	-0.300	0.000	0.000	0.000	0.000
199	A	623	THR	0	-0.082	-0.051	19.471	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	624	TRP	0	0.038	0.031	12.048	0.034	0.034	0.000	0.000	0.000	0.000
201	A	625	SER	0	0.027	-0.001	18.090	0.053	0.053	0.000	0.000	0.000	0.000
202	A	626	ARG	1	0.930	0.962	20.511	-0.379	-0.379	0.000	0.000	0.000	0.000
203	A	627	LEU	0	-0.014	0.003	15.963	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	628	ASP	-1	-0.994	-1.010	16.801	0.832	0.832	0.000	0.000	0.000	0.000
205	A	629	LEU	0	-0.011	0.014	12.093	0.139	0.139	0.000	0.000	0.000	0.000

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