FMO DATABASE

FMODB ID: 82VZY

Calculation Name: 1TD6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TD6

Chain ID: A

ChEMBL ID:

UniProt ID: P75455

Base Structure: X-ray

Registration Date: 2023-06-20

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4269899.022392
FMO2-HF: Nuclear repulsion	4156104.308819
FMO2-HF: Total energy	-113794.713573
FMO2-MP2: Total energy	-114136.386703

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:5:PRO)

Summations of interaction energy for fragment #1(A:5:PRO)

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.
-7.8	-2.922	4.964	-3.625	-6.22	0.004

Interaction energy analysis for fragmet #1(A:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.005

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	7	GLN	0	0.010	-0.003	3.637	-3.536	-1.160	-0.019	-1.228	-1.129	0.003
4	A	8	PHE	0	-0.008	0.008	6.239	0.378	0.378	0.000	0.000	0.000	0.000
5	A	9	VAL	0	0.006	-0.002	9.822	0.141	0.141	0.000	0.000	0.000	0.000
6	A	10	ASN	0	-0.008	0.000	8.938	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	11	HIS	0	0.016	-0.018	11.091	0.087	0.087	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.006	0.046	14.583	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.013	-0.025	17.340	0.013	0.013	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.038	-0.024	19.756	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.051	-0.006	19.789	0.017	0.017	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.841	0.936	15.769	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.919	0.952	19.875	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	18	HIS	0	-0.036	-0.021	20.528	0.015	0.015	0.000	0.000	0.000	0.000
15	A	19	PHE	0	0.012	-0.007	19.885	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.009	0.010	20.911	0.002	0.002	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.067	-0.050	22.471	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	22	TYR	0	0.030	-0.069	16.465	0.016	0.016	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.860	0.944	21.019	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.787	-0.875	23.834	0.105	0.105	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.014	0.022	16.433	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.942	0.960	20.763	-0.154	-0.154	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.947	-0.969	21.652	0.116	0.116	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.006	-0.001	22.234	0.003	0.003	0.000	0.000	0.000	0.000
25	A	29	PHE	0	-0.007	0.015	15.959	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	30	ASN	0	0.016	-0.016	21.390	0.005	0.005	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.941	-0.980	23.815	0.115	0.115	0.000	0.000	0.000	0.000
28	A	32	TYR	0	-0.016	-0.008	20.281	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	33	HIS	0	0.077	0.032	22.212	0.004	0.004	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.877	0.941	23.732	-0.128	-0.128	0.000	0.000	0.000	0.000
31	A	35	HIS	0	-0.037	-0.020	26.286	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.096	-0.047	23.167	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.028	0.037	22.975	0.018	0.018	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.827	-0.912	20.585	0.219	0.219	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.926	-0.966	20.269	0.189	0.189	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.001	0.001	15.064	0.028	0.028	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.046	-0.029	16.800	0.051	0.051	0.000	0.000	0.000	0.000
38	A	42	THR	0	-0.016	-0.006	18.729	0.001	0.001	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.029	-0.012	11.670	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.075	0.010	10.028	0.001	0.001	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.003	0.023	14.456	0.035	0.035	0.000	0.000	0.000	0.000
42	A	46	HIS	0	0.000	-0.005	15.732	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.046	-0.037	10.143	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.049	-0.029	13.550	0.008	0.008	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.901	-0.968	14.681	0.249	0.249	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.899	0.968	13.722	-0.347	-0.347	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.038	0.025	10.949	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.051	-0.027	13.679	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.950	-0.962	17.144	0.145	0.145	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.038	0.010	12.675	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.045	-0.015	15.235	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.859	0.933	17.424	-0.211	-0.211	0.000	0.000	0.000	0.000
53	A	57	GLN	0	-0.055	-0.026	19.315	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.907	0.958	19.287	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.826	-0.841	14.937	0.146	0.146	0.000	0.000	0.000	0.000
56	A	60	PHE	0	0.046	-0.006	14.426	0.028	0.028	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.954	0.985	11.222	0.024	0.024	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.020	-0.061	10.274	0.005	0.005	0.000	0.000	0.000	0.000
59	A	63	ALA	0	-0.038	-0.018	9.683	0.090	0.090	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.089	-0.060	7.835	0.092	0.092	0.000	0.000	0.000	0.000
61	A	65	SER	0	0.004	0.004	5.474	0.101	0.101	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.901	0.942	4.872	-0.464	-0.411	-0.001	0.000	-0.052	0.000
63	A	67	CYS	0	-0.046	0.003	6.900	0.289	0.289	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.904	-0.975	3.422	-0.660	-0.233	0.011	-0.086	-0.353	0.000
65	A	69	GLU	-1	-0.867	-0.916	2.608	3.875	5.514	0.961	-0.961	-1.639	0.001
66	A	70	GLU	-1	-0.911	-0.957	3.553	0.350	0.413	0.011	0.202	-0.276	0.000
67	A	71	LEU	0	-0.089	-0.062	6.012	-0.414	-0.414	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.019	0.022	2.051	-1.322	-1.515	4.002	-1.415	-2.395	0.001
69	A	73	ALA	0	-0.020	0.020	4.105	-1.441	-1.181	-0.001	-0.041	-0.218	0.000
70	A	74	PRO	0	0.059	0.031	6.591	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	75	TYR	0	-0.051	-0.038	8.875	-0.152	-0.152	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.028	0.010	9.335	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.051	-0.012	11.697	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	78	LYS	1	1.067	0.998	14.781	-0.175	-0.175	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.017	-0.011	15.836	0.009	0.009	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.009	0.005	14.721	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.059	0.042	11.249	0.079	0.079	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.037	0.012	12.976	0.027	0.027	0.000	0.000	0.000	0.000
79	A	83	PHE	0	-0.060	-0.026	15.614	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	84	PHE	0	0.082	0.028	10.244	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	85	GLN	0	0.070	0.037	11.094	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.033	-0.028	12.278	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.004	-0.003	12.221	-0.050	-0.050	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.022	0.008	7.779	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.045	0.035	11.548	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.031	-0.007	14.669	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.047	0.029	11.894	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	92	ASN	0	0.083	0.043	10.671	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.018	-0.001	14.304	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.818	-0.869	17.474	0.107	0.107	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.040	-0.012	13.054	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.018	-0.021	16.583	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.847	-0.903	18.828	0.037	0.037	0.000	0.000	0.000	0.000
94	A	98	GLN	0	-0.020	-0.008	18.998	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	GLN	0	-0.071	-0.034	16.479	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	100	ASN	0	-0.074	-0.033	20.595	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.092	0.052	23.945	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	ALA	0	-0.040	-0.020	26.504	0.002	0.002	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.026	-0.034	22.241	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	0.006	0.028	26.436	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.053	-0.019	27.616	0.003	0.003	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.014	-0.012	28.417	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.010	0.003	29.630	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.105	0.032	28.033	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.031	-0.018	28.550	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.971	0.975	30.542	0.008	0.008	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.013	0.017	24.492	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.014	-0.001	25.846	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.967	-0.978	26.797	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.027	-0.011	25.692	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.033	-0.019	21.629	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.007	0.004	23.395	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	117	GLN	0	0.033	0.005	26.064	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.920	-0.909	24.090	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	119	TYR	0	-0.012	-0.062	24.066	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	120	PRO	0	0.009	0.040	21.098	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.043	-0.030	19.683	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.813	0.896	19.505	0.066	0.066	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.100	0.057	18.504	0.010	0.010	0.000	0.000	0.000	0.000
120	A	124	ASN	0	0.001	-0.009	13.529	0.005	0.005	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.037	-0.022	16.440	0.016	0.016	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.019	0.022	17.719	0.020	0.020	0.000	0.000	0.000	0.000
123	A	127	HIS	0	-0.019	-0.030	13.852	0.012	0.012	0.000	0.000	0.000	0.000
124	A	128	TYR	0	-0.067	-0.053	17.353	0.020	0.020	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.035	-0.042	20.054	0.012	0.012	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.008	0.018	16.112	0.007	0.007	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.008	0.002	18.431	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.876	0.982	20.800	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	133	THR	0	0.052	0.007	24.436	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	LYS	1	1.007	0.972	26.362	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.024	-0.002	28.352	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	136	PHE	0	-0.079	-0.036	27.436	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	137	VAL	0	0.026	0.012	25.921	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.921	0.965	29.284	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.155	0.050	30.940	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	140	HIS	0	0.009	0.011	31.861	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.066	-0.038	29.771	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.090	0.067	26.385	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	GLN	0	0.022	0.000	29.148	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.892	0.943	30.038	0.023	0.023	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.018	0.004	24.482	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	146	GLN	0	0.067	0.046	26.578	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.017	-0.007	27.775	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.037	0.042	22.320	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.008	0.001	21.682	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	150	THR	0	-0.092	-0.053	24.740	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.788	-0.873	25.485	-0.106	-0.106	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.064	-0.054	25.819	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.881	-0.925	26.525	-0.116	-0.116	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.110	-0.030	20.513	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.020	0.004	16.361	0.001	0.001	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.743	-0.872	18.100	-0.186	-0.186	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.047	0.038	10.993	0.014	0.014	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.914	0.964	14.998	0.234	0.234	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.832	0.901	16.720	0.167	0.167	0.000	0.000	0.000	0.000
156	A	160	PHE	0	0.020	0.026	12.855	0.024	0.024	0.000	0.000	0.000	0.000
157	A	161	SER	0	0.024	0.007	12.871	0.011	0.011	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.020	-0.018	14.808	0.041	0.041	0.000	0.000	0.000	0.000
159	A	163	PHE	0	0.032	-0.004	18.029	0.029	0.029	0.000	0.000	0.000	0.000
160	A	164	GLN	0	0.024	0.007	14.577	0.049	0.049	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.028	-0.003	16.255	0.032	0.032	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.008	-0.016	17.513	0.027	0.027	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.026	0.002	18.885	0.023	0.023	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.061	0.021	16.900	0.034	0.034	0.000	0.000	0.000	0.000
165	A	169	ILE	0	-0.058	-0.026	20.340	0.017	0.017	0.000	0.000	0.000	0.000
166	A	170	PRO	0	-0.020	0.000	23.030	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	171	GLY	0	-0.019	-0.012	25.949	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.034	-0.027	24.695	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	GLN	0	-0.038	-0.021	26.889	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.021	0.022	27.788	0.002	0.002	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.978	-0.981	28.929	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	176	GLN	0	-0.020	-0.018	28.780	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.056	-0.033	26.243	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.865	-0.932	28.500	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.020	-0.008	19.969	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	180	PHE	0	-0.024	-0.014	25.938	0.003	0.003	0.000	0.000	0.000	0.000
177	A	181	ASN	0	0.010	0.025	20.721	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.025	-0.043	23.205	0.010	0.010	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.802	0.884	20.330	0.222	0.222	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.038	-0.019	23.615	0.007	0.007	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.904	0.966	26.332	0.114	0.114	0.000	0.000	0.000	0.000
182	A	186	GLN	0	-0.014	-0.009	28.167	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	LYS	1	0.901	0.959	27.897	0.053	0.053	0.000	0.000	0.000	0.000
184	A	188	PHE	0	-0.034	-0.021	26.161	0.004	0.004	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.020	0.011	28.911	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.057	-0.030	23.311	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	THR	0	0.016	0.014	26.924	0.001	0.001	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.023	0.002	22.910	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.009	-0.005	23.293	0.008	0.008	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.942	-0.971	24.233	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.019	-0.034	21.292	0.011	0.011	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.861	-0.907	15.335	0.040	0.040	0.000	0.000	0.000	0.000
193	A	197	ILE	0	-0.014	-0.025	13.485	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.017	-0.006	17.756	0.011	0.011	0.000	0.000	0.000	0.000
195	A	199	GLN	0	0.022	0.019	17.876	0.004	0.004	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.007	-0.002	21.933	0.016	0.016	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.005	-0.015	24.270	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	202	ASP	-1	-0.865	-0.925	25.299	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	203	ALA	0	-0.059	-0.001	21.518	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.905	0.968	20.143	0.039	0.039	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.044	0.030	20.879	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.020	-0.036	20.032	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	207	PHE	0	0.014	-0.007	15.738	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.938	-0.946	17.619	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.029	-0.032	19.182	0.006	0.006	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.038	-0.016	16.702	0.004	0.004	0.000	0.000	0.000	0.000
207	A	211	ILE	0	0.050	0.020	13.734	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	212	THR	0	0.001	0.000	16.037	0.015	0.015	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.018	-0.022	18.504	0.012	0.012	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.021	0.002	12.720	0.016	0.016	0.000	0.000	0.000	0.000
211	A	215	GLN	0	0.002	0.006	14.431	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.028	-0.021	15.987	0.010	0.010	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.081	-0.042	18.972	0.010	0.010	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.011	0.003	14.896	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.011	0.000	15.816	0.010	0.010	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.903	0.947	17.910	0.054	0.054	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.910	-0.955	15.188	-0.084	-0.084	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.063	0.034	11.573	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.026	0.011	8.913	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	224	ASN	0	0.000	-0.013	9.491	-0.112	-0.112	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.002	0.003	11.245	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.904	-0.945	5.574	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	227	PHE	0	0.001	0.000	7.454	-0.207	-0.207	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.006	-0.003	9.236	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.020	-0.030	8.146	0.058	0.058	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.905	-0.932	3.979	-3.151	-2.898	0.000	-0.096	-0.158	-0.001
227	A	231	ILE	0	-0.058	-0.030	7.864	0.098	0.098	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.030	-0.022	11.464	0.064	0.064	0.000	0.000	0.000	0.000
229	A	233	ASP	-1	-0.741	-0.886	7.262	-0.915	-0.915	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.015	0.020	10.530	0.085	0.085	0.000	0.000	0.000	0.000
231	A	235	PHE	0	-0.075	-0.041	12.287	0.090	0.090	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.014	0.003	13.204	0.053	0.053	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.024	0.010	11.920	0.055	0.055	0.000	0.000	0.000	0.000
234	A	238	SER	0	-0.059	-0.048	14.811	0.048	0.048	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.075	-0.072	17.432	0.043	0.043	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.029	0.000	17.689	0.026	0.026	0.000	0.000	0.000	0.000
237	A	241	PRO	0	-0.053	0.018	18.889	0.010	0.010	0.000	0.000	0.000	0.000
238	A	242	LEU	0	-0.001	-0.048	22.226	0.013	0.013	0.000	0.000	0.000	0.000
239	A	243	HIS	0	0.060	0.004	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	244	PRO	0	-0.028	0.006	19.605	0.011	0.011	0.000	0.000	0.000	0.000
241	A	245	PRO	0	0.010	0.021	22.418	0.010	0.010	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.006	-0.021	22.900	0.005	0.005	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.011	0.014	24.750	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.073	0.054	21.789	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.014	-0.003	22.493	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.052	-0.031	23.821	0.006	0.006	0.000	0.000	0.000	0.000
247	A	251	LEU	0	0.009	0.020	18.426	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.032	0.011	18.888	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.006	0.009	19.564	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.864	0.922	21.107	0.127	0.127	0.000	0.000	0.000	0.000
251	A	255	ILE	0	0.035	0.027	14.695	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	256	TYR	0	-0.002	0.005	16.580	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.881	-0.948	18.475	-0.133	-0.133	0.000	0.000	0.000	0.000
254	A	258	TYR	0	-0.008	-0.021	14.286	0.018	0.018	0.000	0.000	0.000	0.000
255	A	259	VAL	0	0.020	0.009	13.330	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.029	-0.022	15.856	0.015	0.015	0.000	0.000	0.000	0.000
257	A	261	GLN	0	-0.074	-0.037	18.371	0.005	0.005	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.027	0.014	15.171	0.007	0.007	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.081	0.007	14.945	0.001	0.001	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.078	-0.064	17.458	0.022	0.022	0.000	0.000	0.000	0.000
261	A	265	ASN	0	0.032	-0.001	20.817	0.012	0.012	0.000	0.000	0.000	0.000
262	A	266	GLU	-1	-0.965	-0.971	22.032	-0.121	-0.121	0.000	0.000	0.000	0.000
263	A	267	ALA	0	0.038	0.042	20.903	0.007	0.007	0.000	0.000	0.000	0.000
264	A	268	VAL	0	-0.002	-0.010	23.037	0.007	0.007	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.043	-0.012	23.244	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.014	-0.006	25.552	0.001	0.001	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.861	0.957	25.598	0.124	0.124	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.812	-0.924	25.553	-0.125	-0.125	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.911	-0.981	22.861	-0.155	-0.155	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.020	0.022	20.865	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.022	0.025	20.601	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.906	0.965	20.027	0.168	0.168	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.030	0.011	15.565	-0.019	-0.019	0.000	0.000	0.000	0.000
274	A	278	ILE	0	0.006	0.046	16.560	-0.047	-0.047	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.046	-0.027	17.512	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	280	HIS	0	0.010	0.024	16.023	0.018	0.018	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.012	-0.052	11.906	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	282	LEU	0	0.143	0.055	8.465	-0.084	-0.084	0.000	0.000	0.000	0.000
279	A	283	TYR	0	-0.172	-0.078	12.532	0.016	0.016	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.828	-0.897	15.596	-0.218	-0.218	0.000	0.000	0.000	0.000
281	A	285	GLN	0	-0.087	-0.010	10.671	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	286	LEU	0	0.031	0.028	10.708	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.855	-0.963	11.254	-0.239	-0.239	0.000	0.000	0.000	0.000
284	A	288	ARG	1	0.877	0.958	10.925	0.111	0.111	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.098	0.053	8.349	0.033	0.033	0.000	0.000	0.000	0.000
286	A	290	VAL	0	-0.034	-0.015	10.382	0.076	0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:PRO)