FMO DATABASE

FMODB ID: KGK33

Calculation Name: 4J80-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J80

Chain ID: A

ChEMBL ID:

UniProt ID: Q56237

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2781162.65087
FMO2-HF: Nuclear repulsion	2677085.189214
FMO2-HF: Total energy	-104077.461656
FMO2-MP2: Total energy	-104384.18865

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-10.447	-4.09	2.249	-3.667	-4.938	-0.026

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.011

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	4	LYS	1	0.812	0.891	3.851	0.509	1.722	-0.010	-0.613	-0.590	0.002
4	A	5	LYS	1	0.790	0.893	5.867	-0.623	-0.623	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.816	-0.892	7.823	-0.211	-0.211	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.001	-0.050	8.125	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.073	-0.059	12.985	0.009	0.009	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.008	-0.004	14.632	0.012	0.012	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.036	-0.009	10.714	0.001	0.001	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.046	-0.024	15.274	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.018	-0.003	18.387	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.064	-0.026	19.281	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.018	0.006	20.053	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.901	0.934	16.053	0.166	0.166	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.017	-0.019	20.001	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.005	0.023	21.893	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.015	-0.033	23.111	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.034	-0.003	20.822	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.764	-0.849	24.303	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.855	-0.887	24.903	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.057	0.036	19.673	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.846	0.922	22.341	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.801	0.874	24.537	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.008	0.008	22.160	0.008	0.008	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.035	0.010	19.674	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.926	0.957	22.103	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.899	0.955	25.388	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.018	0.010	19.920	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.042	0.017	22.099	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.928	0.952	22.970	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.042	0.001	24.095	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.020	-0.022	21.502	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.011	-0.003	22.996	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.082	0.039	22.709	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.864	-0.909	25.397	0.088	0.088	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.052	-0.018	27.879	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.050	-0.021	25.244	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.851	0.916	26.461	-0.108	-0.108	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.009	-0.006	24.349	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.001	-0.002	22.701	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.827	-0.916	19.510	0.282	0.282	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.083	-0.049	19.145	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.872	-0.919	18.489	0.204	0.204	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.873	-0.950	14.653	0.448	0.448	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.889	0.948	15.037	-0.463	-0.463	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.041	0.015	16.851	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.835	0.924	12.273	-0.451	-0.451	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.836	-0.905	10.432	0.844	0.844	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.045	-0.024	13.364	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.015	-0.023	16.324	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.700	-0.784	8.083	0.475	0.475	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.021	0.005	12.868	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.021	-0.021	13.670	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.010	0.024	14.417	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.020	0.000	11.140	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.041	-0.026	14.605	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.052	-0.035	16.978	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.808	-0.894	18.720	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.005	-0.021	18.916	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.787	-0.844	19.769	-0.245	-0.245	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.843	0.930	15.105	0.127	0.127	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.842	0.913	14.693	0.049	0.049	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.814	0.876	15.727	0.249	0.249	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.001	0.009	12.659	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.007	-0.019	9.154	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.821	-0.887	11.951	-0.258	-0.258	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.110	-0.078	14.516	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.028	-0.024	4.861	0.461	0.461	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.019	0.016	9.556	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.043	-0.027	10.339	0.060	0.060	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.042	-0.015	13.009	0.082	0.082	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.932	-0.968	9.472	-0.818	-0.818	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.019	0.019	8.656	-0.241	-0.241	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.010	0.013	7.953	0.104	0.104	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.028	-0.010	10.126	0.115	0.115	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.008	-0.022	13.876	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.005	0.023	16.582	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.007	0.010	17.790	0.025	0.025	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.027	-0.044	21.118	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.005	0.003	23.357	0.015	0.015	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.017	-0.001	19.176	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.025	-0.019	14.298	0.034	0.034	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.836	-0.888	18.114	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.009	-0.016	13.549	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.046	-0.052	18.731	0.025	0.025	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.055	-0.024	22.123	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.017	-0.010	16.819	0.017	0.017	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.877	-0.922	17.323	0.038	0.038	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.046	-0.040	13.622	0.024	0.024	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.937	-0.963	12.687	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.828	-0.900	12.658	0.305	0.305	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.038	-0.015	9.871	0.120	0.120	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.005	-0.037	5.788	0.025	0.025	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.893	-0.954	3.135	0.400	0.878	0.069	-0.152	-0.395	0.000
95	A	96	PHE	0	0.011	0.015	2.196	-3.570	-1.529	1.285	-1.480	-1.846	-0.004
96	A	97	PHE	0	0.017	0.012	2.920	0.678	0.123	0.154	0.630	-0.228	0.000
97	A	98	GLN	0	-0.021	-0.041	6.422	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.917	-0.929	2.653	-9.374	-6.194	0.751	-2.052	-1.879	-0.024
99	A	100	LEU	0	-0.047	-0.014	6.324	0.318	0.318	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.001	-0.022	8.192	0.200	0.200	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.073	0.044	9.835	0.124	0.124	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.046	-0.035	10.835	0.116	0.116	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.039	-0.021	14.066	0.064	0.064	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.026	0.005	11.528	0.051	0.051	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.015	0.000	15.565	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.084	0.039	18.889	0.015	0.015	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.836	0.923	20.517	0.061	0.061	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.033	0.034	24.123	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.908	0.946	26.143	0.099	0.099	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.769	-0.884	29.293	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.060	-0.029	32.078	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.936	0.971	35.249	0.043	0.043	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.002	0.010	38.992	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.814	-0.881	41.681	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.022	-0.014	45.463	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.001	-0.009	47.455	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.019	0.009	50.984	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.013	-0.041	53.761	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.021	-0.002	57.237	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.746	-0.846	59.512	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.795	-0.873	54.663	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.001	0.000	54.786	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.074	-0.031	55.814	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.004	-0.013	58.233	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.043	-0.001	53.744	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.009	0.003	52.816	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.839	-0.920	47.194	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.831	0.891	47.875	0.032	0.032	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.009	-0.003	44.494	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.021	-0.018	43.161	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.854	-0.931	41.689	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.010	0.009	39.438	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.012	-0.010	38.288	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.025	0.023	35.189	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.781	0.886	33.227	0.072	0.072	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.945	0.975	36.888	0.054	0.054	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.007	-0.006	38.063	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.001	-0.008	40.446	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.030	-0.004	42.359	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.875	0.932	44.439	0.026	0.026	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.014	0.017	47.132	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.011	-0.004	49.492	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.030	0.017	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.008	-0.007	56.093	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.052	-0.010	50.448	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.907	0.928	52.773	0.017	0.017	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.762	-0.870	52.026	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.002	0.012	48.871	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.065	-0.048	48.053	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.013	-0.010	42.177	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.016	-0.002	43.684	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.875	0.915	35.548	0.028	0.028	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.014	0.007	37.588	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.019	-0.012	34.557	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.036	0.011	31.152	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.022	-0.006	31.289	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.010	0.009	32.517	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.009	0.000	29.457	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.018	-0.006	24.937	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.030	0.008	22.438	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.031	0.022	18.228	0.021	0.021	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.053	0.017	21.858	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.036	0.008	24.621	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.021	-0.004	27.033	0.009	0.009	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.823	-0.900	30.068	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.015	-0.020	33.778	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.038	-0.021	36.715	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.038	0.018	39.529	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.037	-0.023	42.571	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.023	0.010	45.511	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.752	0.843	47.816	0.032	0.032	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.036	-0.010	51.574	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.005	-0.004	54.129	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.026	-0.006	57.200	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	0.002	-0.031	60.791	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.019	-0.009	63.465	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.032	-0.010	66.887	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.028	-0.006	65.266	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.837	0.892	64.658	0.015	0.015	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.023	-0.010	59.029	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.809	-0.877	62.710	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.024	0.012	60.566	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.052	-0.041	59.809	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.767	-0.846	61.948	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.022	-0.014	63.279	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.033	-0.019	66.639	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.063	0.031	68.805	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.003	0.008	71.484	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.007	-0.008	74.835	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.779	-0.856	77.616	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.003	0.000	80.336	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.016	0.003	83.594	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.047	0.025	86.753	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.018	0.003	89.367	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.016	0.004	86.825	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.026	0.028	87.025	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.042	-0.019	88.608	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.031	-0.026	92.351	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.006	0.014	89.442	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.001	-0.010	88.227	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.795	0.890	83.539	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.015	0.014	80.851	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.840	0.911	76.518	0.013	0.013	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.043	0.026	75.587	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.024	-0.020	69.839	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.004	-0.002	68.705	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.024	0.004	62.211	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.745	-0.854	64.802	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.015	0.011	66.875	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.018	-0.001	69.784	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.053	0.028	72.841	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.852	-0.921	75.589	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.007	0.005	77.681	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.016	0.009	80.313	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.004	-0.005	82.833	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.008	-0.005	84.664	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.049	0.035	87.728	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.885	0.951	90.458	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.043	-0.032	85.231	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.026	0.005	86.502	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.032	0.012	83.499	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.006	0.014	79.938	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.927	0.967	79.899	0.009	0.009	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.842	0.915	75.026	0.011	0.011	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.065	-0.037	77.041	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.919	0.968	72.027	0.009	0.009	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.009	0.005	72.574	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.859	0.898	69.599	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.016	0.011	68.144	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.002	0.000	68.028	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.018	-0.005	65.823	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.025	0.002	57.453	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.015	-0.001	58.930	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.080	0.032	57.372	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.039	-0.021	54.500	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.006	0.002	56.814	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.002	0.008	59.884	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.746	0.867	61.536	0.013	0.013	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.048	0.041	63.826	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.847	-0.914	65.577	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.009	-0.001	68.049	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.078	-0.045	69.307	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.021	0.011	72.646	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.826	-0.907	75.039	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.013	-0.013	76.940	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.876	0.921	79.032	0.014	0.014	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.002	-0.010	81.071	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.024	-0.021	82.366	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.002	-0.015	85.006	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.011	0.003	86.914	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.936	-0.965	84.810	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.936	0.967	86.489	0.013	0.013	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.026	-0.007	91.081	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.029	-0.040	94.248	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.024	-0.015	97.240	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.869	-0.936	100.324	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.853	-0.902	94.308	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.874	-0.919	97.492	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.023	0.019	99.460	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.007	-0.011	99.557	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	TRP	0	0.002	-0.009	92.455	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.803	0.899	98.767	0.010	0.010	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.871	0.919	101.723	0.008	0.008	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.016	0.001	97.249	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.019	0.008	98.861	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.810	-0.896	100.141	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	268	ALA	0	0.019	0.007	102.460	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.077	-0.058	95.136	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.019	-0.006	98.474	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.025	0.003	102.796	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.883	0.970	96.246	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)