FMO DATABASE

FMODB ID: QVK1Y

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	OptHSide
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	-2774457.812597
FMO2-HF: Nuclear repulsion	2670381.071524
FMO2-HF: Total energy	-104076.741073
FMO2-MP2: Total energy	-104383.359381

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.
-6.356	-2.374	0.464	-1.871	-2.575	-0.004

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 : 0.020 / q_NPA : 0.004

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	0.816	0.893	3.822	0.222	1.455	-0.010	-0.671	-0.551	0.003
4	A	5	LYS	1	0.801	0.901	5.273	-0.231	-0.231	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.826	-0.893	7.398	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.008	-0.049	8.289	0.001	0.001	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.064	-0.054	12.783	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.018	-0.010	14.090	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.057	-0.012	10.515	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.038	-0.029	15.083	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.007	0.012	18.038	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.087	-0.040	19.126	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	14	PRO	0	0.034	0.011	19.703	0.006	0.006	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.906	0.943	16.119	0.125	0.125	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.018	-0.017	19.919	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.018	0.034	21.678	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	THR	0	0.020	-0.019	23.312	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.046	0.009	21.256	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.778	-0.863	24.563	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.851	-0.901	24.788	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.050	0.029	19.843	0.015	0.015	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.848	0.920	22.449	0.021	0.021	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.810	0.879	24.468	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.009	0.014	22.204	0.007	0.007	0.000	0.000	0.000	0.000
25	A	26	TYR	0	0.043	0.015	19.445	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.918	0.959	22.063	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.912	0.956	25.242	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.019	0.015	19.580	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.022	0.011	22.125	0.013	0.013	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.923	0.949	23.019	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.031	0.003	23.980	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.013	-0.021	20.873	0.013	0.013	0.000	0.000	0.000	0.000
33	A	34	HIS	0	-0.018	-0.002	22.227	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.121	0.055	22.343	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.874	-0.929	24.818	0.065	0.065	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.078	-0.028	27.082	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.069	-0.027	24.870	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.854	0.935	25.605	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.004	-0.012	23.776	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.002	-0.006	22.061	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.837	-0.920	19.098	0.261	0.261	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.075	-0.048	18.548	0.025	0.025	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.884	-0.928	18.046	0.147	0.147	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.878	-0.946	14.051	0.382	0.382	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.899	0.943	14.289	-0.427	-0.427	0.000	0.000	0.000	0.000
46	A	47	PHE	0	0.042	0.024	16.243	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.841	0.938	11.483	-0.268	-0.268	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.829	-0.901	9.751	0.732	0.732	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.040	-0.019	12.871	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.021	-0.023	15.978	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.674	-0.772	8.045	0.080	0.080	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.012	-0.005	12.928	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	54	TYR	0	-0.028	-0.030	13.720	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.015	0.031	14.515	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.026	0.000	11.368	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.039	-0.020	14.831	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.056	-0.036	17.179	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.800	-0.895	19.017	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.001	-0.012	19.255	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.814	-0.879	20.281	-0.223	-0.223	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.811	0.905	15.645	0.159	0.159	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.827	0.895	15.400	0.045	0.045	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.839	0.899	16.373	0.230	0.230	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.004	0.012	13.168	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.003	-0.020	9.367	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.807	-0.883	12.640	-0.202	-0.202	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.152	-0.087	15.380	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.015	0.018	5.817	0.298	0.298	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.022	0.013	10.205	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.042	-0.029	11.094	0.036	0.036	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.024	-0.008	14.154	0.062	0.062	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.957	-0.980	9.850	-0.663	-0.663	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.026	0.021	9.380	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.019	0.013	8.639	0.088	0.088	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.034	-0.007	11.046	0.090	0.090	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.015	-0.025	14.759	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.007	0.020	16.887	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.002	0.009	18.341	0.025	0.025	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.001	-0.027	21.688	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.043	-0.011	24.397	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.001	0.002	20.046	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.024	-0.016	14.824	0.034	0.034	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.848	-0.892	18.713	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.005	-0.018	13.897	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.015	-0.040	18.920	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.068	-0.029	21.956	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.007	-0.012	16.833	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.877	-0.922	17.284	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.028	-0.031	13.589	0.010	0.010	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.959	-0.980	12.733	-0.179	-0.179	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.846	-0.915	13.028	0.129	0.129	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.040	-0.013	9.868	0.101	0.101	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.036	-0.054	5.430	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.874	-0.951	3.066	-1.337	-0.893	0.049	-0.121	-0.372	0.000
95	A	96	PHE	0	0.001	0.003	2.412	-1.966	-0.427	0.380	-0.782	-1.137	-0.004
96	A	97	PHE	0	0.027	0.018	3.358	0.171	0.345	0.039	-0.014	-0.199	-0.001
97	A	98	GLN	0	-0.009	-0.009	6.767	0.030	0.030	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.945	-0.956	3.733	-4.241	-3.649	0.006	-0.283	-0.316	-0.002
99	A	100	LEU	0	-0.048	-0.014	6.728	0.294	0.294	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.002	-0.032	8.726	0.201	0.201	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.067	0.039	10.454	0.117	0.117	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.041	-0.034	11.213	0.107	0.107	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.033	-0.012	14.427	0.064	0.064	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.015	0.008	12.343	0.045	0.045	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.008	0.001	16.315	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.067	0.031	19.415	0.009	0.009	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.921	0.967	21.126	0.090	0.090	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.039	0.038	24.524	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.917	0.954	26.903	0.114	0.114	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.805	-0.912	30.020	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.063	-0.024	32.870	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.960	0.981	35.948	0.054	0.054	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.005	-0.001	39.518	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.841	-0.908	42.300	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.017	-0.016	46.111	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.003	-0.010	48.070	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.018	0.004	51.333	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.012	-0.033	54.056	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.025	-0.001	57.715	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.748	-0.851	59.861	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.813	-0.884	54.940	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.019	-0.012	55.044	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.078	-0.025	56.066	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	HIS	0	0.023	0.001	58.249	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.038	0.001	54.057	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.007	-0.012	53.045	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.906	-0.972	47.787	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.853	0.913	48.542	0.037	0.037	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.016	-0.018	44.888	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.023	-0.025	43.646	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.894	-0.953	42.432	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.001	0.005	40.058	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.000	-0.015	39.014	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.007	-0.001	36.162	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.858	0.951	33.304	0.083	0.083	0.000	0.000	0.000	0.000
136	A	137	ARG	1	1.000	1.008	37.563	0.057	0.057	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.013	-0.012	38.562	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.014	0.011	41.095	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.033	-0.013	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.974	0.996	44.978	0.033	0.033	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.039	0.004	47.525	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.009	-0.002	49.661	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.028	0.013	52.649	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.006	0.001	56.261	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.047	-0.007	50.719	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.966	0.962	53.384	0.024	0.024	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.771	-0.871	52.451	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.017	-0.004	49.382	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.066	-0.042	48.805	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.024	-0.017	42.603	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.004	-0.006	43.877	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.865	0.913	35.320	0.044	0.044	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.011	0.001	37.981	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.033	-0.020	34.983	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.051	0.023	31.576	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.030	-0.008	31.841	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.041	-0.016	32.893	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.022	-0.025	29.901	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.021	-0.002	25.684	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.023	0.005	23.194	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.029	0.025	18.659	0.023	0.023	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.049	0.013	22.462	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.025	-0.003	25.182	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.032	-0.012	27.709	0.008	0.008	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.821	-0.885	30.538	-0.059	-0.059	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.021	-0.022	34.206	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.043	-0.022	37.118	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.028	0.012	39.934	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.010	-0.007	43.285	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.025	0.014	46.152	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.798	0.889	48.048	0.040	0.040	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.049	-0.016	51.976	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.006	-0.012	54.435	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.032	-0.010	57.493	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.013	-0.034	61.043	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.018	-0.003	63.728	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.028	-0.009	67.070	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.030	-0.011	65.677	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.843	0.899	64.989	0.019	0.019	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.020	-0.017	59.366	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.843	-0.895	62.709	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.000	0.003	60.590	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.039	-0.051	60.287	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.831	-0.896	62.535	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.018	-0.007	63.659	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.001	-0.001	67.012	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.065	0.027	69.301	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.006	0.012	71.872	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.012	-0.008	75.189	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.786	-0.865	77.892	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.018	-0.012	80.584	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.020	0.014	83.909	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.052	0.020	87.105	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.020	0.007	89.806	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ILE	0	0.003	-0.007	87.198	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.016	0.024	87.660	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.024	-0.007	89.034	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.006	-0.011	92.689	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.008	0.013	89.611	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.013	0.008	88.593	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.813	0.897	83.833	0.012	0.012	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.014	0.017	81.150	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.911	0.962	77.243	0.016	0.016	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.035	0.031	76.219	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.005	-0.016	70.538	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.037	-0.032	69.542	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.034	0.005	62.874	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.813	-0.902	65.525	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.032	0.020	67.301	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.039	-0.002	70.326	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.026	0.006	73.474	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.872	-0.940	76.207	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.008	0.002	77.788	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.001	-0.001	80.669	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.019	-0.014	83.220	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.004	-0.009	85.055	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	PRO	0	0.044	0.026	88.209	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.879	0.937	91.050	0.010	0.010	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.044	-0.013	85.884	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.029	0.007	86.943	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.010	0.002	84.089	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.033	0.023	80.553	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.907	0.961	80.612	0.012	0.012	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.894	0.936	74.749	0.015	0.015	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.047	-0.023	77.691	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.907	0.962	72.820	0.013	0.013	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.024	-0.010	73.131	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.981	0.969	70.880	0.012	0.012	0.000	0.000	0.000	0.000
229	A	230	GLY	0	-0.016	-0.003	68.352	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.006	-0.003	68.224	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.023	-0.004	66.314	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.023	0.003	57.728	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	PRO	0	-0.006	0.005	59.522	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.071	0.025	57.971	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.051	-0.021	54.783	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.010	0.002	57.279	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.009	0.005	60.011	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.772	0.903	61.911	0.018	0.018	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.039	0.030	64.113	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.866	-0.946	65.639	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.011	-0.009	68.301	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.032	0.002	69.790	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.012	0.001	72.764	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.869	-0.930	75.384	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.012	-0.005	77.209	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.894	0.922	79.084	0.017	0.017	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.007	-0.013	81.518	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.017	-0.012	82.736	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.002	-0.016	85.457	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	PRO	0	-0.013	0.004	87.496	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.922	-0.958	85.224	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.918	0.955	86.809	0.015	0.015	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.028	-0.011	91.464	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.024	-0.036	94.653	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.045	0.004	97.759	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.909	-0.952	100.777	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.876	-0.918	94.983	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.917	-0.967	97.629	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.021	-0.010	100.123	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.002	-0.003	99.726	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	TRP	0	0.000	-0.006	93.188	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.947	0.976	99.197	0.011	0.011	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.880	0.937	102.067	0.009	0.009	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.017	-0.007	98.053	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.013	0.001	99.270	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.824	-0.902	100.616	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.001	-0.001	103.179	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.083	-0.053	96.015	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.018	-0.009	99.077	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.028	0.008	103.553	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.911	0.982	96.389	0.010	0.010	0.000	0.000	0.000	0.000

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