FMO DATABASE

FMODB ID: 3QNLL

Calculation Name: 5FSR-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FSR

Chain ID: A

ChEMBL ID:

UniProt ID: P33013

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	326
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4733651.427783
FMO2-HF: Nuclear repulsion	4607751.014734
FMO2-HF: Total energy	-125900.413049
FMO2-MP2: Total energy	-126268.400397

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:-15:ACE )

Summations of interaction energy for fragment #1(A:-15:ACE )

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.
0.274	1.65	0.084	-0.632	-0.827	-0.001

Interaction energy analysis for fragmet #1(A:-15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.013

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	-13	HIS	0	-0.035	-0.030	3.857	1.304	1.990	-0.005	-0.331	-0.350	0.000
4	A	-12	SER	0	-0.024	0.001	7.260	0.039	0.039	0.000	0.000	0.000	0.000
5	A	-11	NME	0	0.019	0.017	10.352	0.065	0.065	0.000	0.000	0.000	0.000
6	A	1	ACE	0	-0.038	-0.028	17.215	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	2	GLU	-1	-0.956	-0.980	18.053	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	3	ASN	0	0.020	0.002	20.684	0.015	0.015	0.000	0.000	0.000	0.000
9	A	4	ILE	0	-0.020	0.009	16.743	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	5	PRO	0	-0.014	0.011	19.023	0.008	0.008	0.000	0.000	0.000	0.000
11	A	6	PHE	0	-0.010	-0.042	21.254	0.008	0.008	0.000	0.000	0.000	0.000
12	A	7	SER	0	0.025	0.024	21.007	0.012	0.012	0.000	0.000	0.000	0.000
13	A	8	PRO	0	-0.025	-0.005	21.148	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	9	GLN	0	0.011	0.000	24.179	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	10	PRO	0	0.000	-0.001	24.350	0.007	0.007	0.000	0.000	0.000	0.000
16	A	11	PRO	0	-0.024	-0.013	23.900	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	12	GLU	-1	-0.897	-0.947	27.043	0.029	0.029	0.000	0.000	0.000	0.000
18	A	13	ILE	0	-0.047	-0.034	25.113	0.007	0.007	0.000	0.000	0.000	0.000
19	A	14	HIS	0	-0.008	0.012	28.865	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	15	ALA	0	-0.031	-0.037	28.783	0.004	0.004	0.000	0.000	0.000	0.000
21	A	16	GLY	0	-0.049	-0.007	30.915	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	17	SER	0	-0.004	-0.023	27.492	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	18	TRP	0	-0.019	-0.012	23.421	0.006	0.006	0.000	0.000	0.000	0.000
24	A	19	VAL	0	0.050	0.032	18.774	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.033	0.005	16.232	0.016	0.016	0.000	0.000	0.000	0.000
26	A	21	MET	0	-0.010	-0.009	13.646	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	22	ASP	-1	-0.742	-0.843	9.403	0.058	0.058	0.000	0.000	0.000	0.000
28	A	23	TYR	0	0.011	0.016	5.549	-0.113	-0.113	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.027	0.020	4.347	0.004	0.049	0.000	-0.008	-0.037	0.000
30	A	25	THR	0	-0.039	-0.059	6.850	-0.186	-0.186	0.000	0.000	0.000	0.000
31	A	26	GLY	0	0.005	0.006	10.248	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	27	GLN	0	-0.015	-0.001	12.755	0.035	0.035	0.000	0.000	0.000	0.000
33	A	28	ILE	0	0.017	-0.002	14.751	0.034	0.034	0.000	0.000	0.000	0.000
34	A	29	LEU	0	-0.021	-0.007	13.761	0.000	0.000	0.000	0.000	0.000	0.000
35	A	30	THR	0	-0.014	-0.015	17.917	0.001	0.001	0.000	0.000	0.000	0.000
36	A	31	ALA	0	-0.008	-0.015	21.081	0.003	0.003	0.000	0.000	0.000	0.000
37	A	32	GLY	0	0.056	0.054	23.706	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	33	ASN	0	-0.040	-0.044	27.366	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	34	GLU	-1	-0.864	-0.939	24.200	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	35	HIS	1	0.919	0.953	24.680	0.036	0.036	0.000	0.000	0.000	0.000
41	A	36	GLN	0	0.020	0.048	28.183	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	37	GLN	0	0.009	0.005	30.131	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	38	ARG	1	0.881	0.941	29.721	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	39	ASN	0	0.074	0.032	31.052	0.000	0.000	0.000	0.000	0.000	0.000
45	A	40	PRO	0	0.040	0.037	27.974	0.004	0.004	0.000	0.000	0.000	0.000
46	A	41	ALA	0	0.022	0.005	29.320	0.006	0.006	0.000	0.000	0.000	0.000
47	A	42	SER	0	-0.020	-0.023	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	43	LEU	0	0.005	0.006	24.153	0.001	0.001	0.000	0.000	0.000	0.000
49	A	44	THR	0	0.027	-0.001	25.131	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	45	LYS	1	0.855	0.919	26.034	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	46	LEU	0	-0.037	-0.002	20.134	0.003	0.003	0.000	0.000	0.000	0.000
52	A	47	MET	0	0.005	0.018	21.754	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	48	THR	0	-0.036	-0.029	23.657	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	49	GLY	0	0.038	-0.001	22.200	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	50	TYR	0	-0.004	0.009	16.453	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	51	VAL	0	0.011	-0.002	20.864	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	52	VAL	0	-0.001	0.003	23.119	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	53	ASP	-1	-0.756	-0.851	16.692	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	54	ARG	1	0.827	0.898	15.667	0.101	0.101	0.000	0.000	0.000	0.000
60	A	55	ALA	0	-0.059	-0.030	20.961	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	56	ILE	0	-0.038	-0.023	20.413	0.002	0.002	0.000	0.000	0.000	0.000
62	A	57	ASP	-1	-0.913	-0.935	16.982	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	58	SER	0	-0.107	-0.062	19.766	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	59	HIS	0	-0.023	-0.016	21.243	0.010	0.010	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.881	0.964	24.797	0.060	0.060	0.000	0.000	0.000	0.000
66	A	61	ILE	0	-0.011	0.001	25.248	0.006	0.006	0.000	0.000	0.000	0.000
67	A	62	THR	0	0.036	0.026	24.675	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	63	PRO	0	0.015	-0.017	22.113	0.004	0.004	0.000	0.000	0.000	0.000
69	A	64	ASP	-1	-0.907	-0.968	25.014	0.023	0.023	0.000	0.000	0.000	0.000
70	A	65	ASP	-1	-0.819	-0.886	28.010	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	66	ILE	0	-0.070	-0.040	30.384	0.004	0.004	0.000	0.000	0.000	0.000
72	A	67	VAL	0	0.023	0.009	31.456	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	68	THR	0	-0.053	-0.035	34.398	0.003	0.003	0.000	0.000	0.000	0.000
74	A	69	VAL	0	-0.022	0.014	36.174	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	70	GLY	0	0.077	0.029	38.313	0.000	0.000	0.000	0.000	0.000	0.000
76	A	71	ARG	1	0.979	0.966	40.686	0.001	0.001	0.000	0.000	0.000	0.000
77	A	72	ASP	-1	-0.883	-0.940	39.075	0.000	0.000	0.000	0.000	0.000	0.000
78	A	73	ALA	0	-0.043	-0.014	36.592	0.001	0.001	0.000	0.000	0.000	0.000
79	A	74	TRP	0	0.011	0.001	38.128	0.003	0.003	0.000	0.000	0.000	0.000
80	A	75	ALA	0	0.039	0.002	39.797	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	76	LYS	1	0.864	0.938	41.556	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	77	ASP	-1	-0.937	-0.969	45.202	0.006	0.006	0.000	0.000	0.000	0.000
83	A	78	ASN	0	0.069	0.042	42.168	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	79	PRO	0	-0.023	-0.023	43.353	0.001	0.001	0.000	0.000	0.000	0.000
85	A	80	VAL	0	-0.006	0.016	39.010	0.001	0.001	0.000	0.000	0.000	0.000
86	A	81	PHE	0	0.016	0.010	36.438	0.002	0.002	0.000	0.000	0.000	0.000
87	A	82	VAL	0	0.023	0.024	39.679	0.003	0.003	0.000	0.000	0.000	0.000
88	A	83	GLY	0	-0.026	-0.009	40.816	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	84	SER	0	-0.104	-0.048	36.069	0.003	0.003	0.000	0.000	0.000	0.000
90	A	85	SER	0	-0.033	-0.038	32.058	0.000	0.000	0.000	0.000	0.000	0.000
91	A	86	LEU	0	-0.054	-0.032	34.266	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	87	MET	0	0.047	0.053	30.578	0.003	0.003	0.000	0.000	0.000	0.000
93	A	88	PHE	0	-0.110	-0.056	33.730	0.000	0.000	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.011	0.003	33.635	0.000	0.000	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.880	0.930	37.660	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	91	GLU	-1	-0.893	-0.960	40.524	0.005	0.005	0.000	0.000	0.000	0.000
97	A	92	GLY	0	-0.045	-0.017	41.765	0.000	0.000	0.000	0.000	0.000	0.000
98	A	93	ASP	-1	-0.884	-0.937	37.794	0.018	0.018	0.000	0.000	0.000	0.000
99	A	94	ARG	1	0.905	0.944	37.190	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	95	VAL	0	-0.006	-0.008	31.377	0.003	0.003	0.000	0.000	0.000	0.000
101	A	96	SER	0	0.025	0.035	28.603	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	97	VAL	0	0.085	0.050	25.167	0.002	0.002	0.000	0.000	0.000	0.000
103	A	98	ARG	1	0.912	0.962	21.625	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	99	ASP	-1	-0.858	-0.945	25.426	0.045	0.045	0.000	0.000	0.000	0.000
105	A	100	LEU	0	-0.005	-0.011	28.110	0.002	0.002	0.000	0.000	0.000	0.000
106	A	101	SER	0	-0.037	-0.030	23.046	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	102	ARG	1	0.970	0.982	23.576	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	103	GLY	0	0.054	0.026	25.375	0.004	0.004	0.000	0.000	0.000	0.000
109	A	104	LEU	0	-0.010	0.003	24.072	0.000	0.000	0.000	0.000	0.000	0.000
110	A	105	ILE	0	-0.076	-0.025	20.295	0.000	0.000	0.000	0.000	0.000	0.000
111	A	106	VAL	0	-0.048	-0.021	23.695	0.004	0.004	0.000	0.000	0.000	0.000
112	A	107	ASP	-1	-0.788	-0.912	25.669	0.050	0.050	0.000	0.000	0.000	0.000
113	A	108	SER	0	-0.131	-0.076	27.684	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	109	GLY	0	0.019	0.035	28.729	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	110	ASN	0	0.043	-0.016	31.031	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	111	ASP	-1	-0.709	-0.850	33.340	0.020	0.020	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.036	-0.001	30.123	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	113	CYS	0	-0.108	-0.030	29.839	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.009	0.013	30.980	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	115	ALA	0	0.040	0.027	33.329	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	116	LEU	0	-0.029	-0.011	26.911	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	117	ALA	0	-0.018	-0.015	30.713	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	118	ASP	-1	-0.889	-0.952	32.027	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	119	TYR	0	-0.106	-0.065	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	120	ILE	0	-0.046	-0.026	26.937	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	121	ALA	0	-0.034	-0.028	30.800	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	122	GLY	0	-0.010	0.014	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	123	GLY	0	0.002	-0.005	35.469	0.002	0.002	0.000	0.000	0.000	0.000
129	A	124	GLN	0	0.028	0.000	35.177	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	125	ARG	1	0.956	0.961	34.755	0.008	0.008	0.000	0.000	0.000	0.000
131	A	126	GLN	0	0.106	0.063	34.798	0.000	0.000	0.000	0.000	0.000	0.000
132	A	127	PHE	0	0.019	0.019	27.262	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	128	VAL	0	-0.022	-0.016	30.274	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	129	GLU	-1	-0.926	-0.949	31.583	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	130	MET	0	-0.044	-0.019	27.231	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	131	MET	0	-0.050	-0.024	26.776	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	132	ASN	0	0.035	0.022	26.955	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	133	ASN	0	0.039	0.016	28.037	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	134	TYR	0	-0.048	-0.036	22.150	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	135	ALA	0	0.050	0.013	23.099	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	136	GLU	-1	-0.942	-0.949	24.743	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.888	0.934	22.479	0.084	0.084	0.000	0.000	0.000	0.000
143	A	138	LEU	0	-0.063	-0.019	18.253	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	139	HIS	0	-0.045	-0.015	20.993	0.006	0.006	0.000	0.000	0.000	0.000
145	A	140	LEU	0	-0.065	-0.020	20.988	0.004	0.004	0.000	0.000	0.000	0.000
146	A	141	LYS	1	0.945	0.958	24.755	0.066	0.066	0.000	0.000	0.000	0.000
147	A	142	ASP	-1	-0.836	-0.905	27.412	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	143	THR	0	-0.081	-0.060	26.144	0.009	0.009	0.000	0.000	0.000	0.000
149	A	144	HIS	0	0.011	0.019	28.773	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	145	PHE	0	0.002	-0.008	25.901	0.006	0.006	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.845	-0.938	31.797	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	147	THR	0	-0.042	-0.032	33.897	0.000	0.000	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.052	0.013	31.289	0.000	0.000	0.000	0.000	0.000	0.000
154	A	149	HIS	0	0.046	0.018	30.350	0.003	0.003	0.000	0.000	0.000	0.000
155	A	150	GLY	0	-0.031	-0.003	31.679	0.004	0.004	0.000	0.000	0.000	0.000
156	A	151	LEU	0	-0.058	-0.033	32.662	0.001	0.001	0.000	0.000	0.000	0.000
157	A	152	ASP	-1	-0.935	-0.961	36.095	0.000	0.000	0.000	0.000	0.000	0.000
158	A	153	ALA	0	0.031	0.023	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	154	PRO	0	-0.054	-0.035	36.397	0.001	0.001	0.000	0.000	0.000	0.000
160	A	155	GLY	0	0.030	0.023	37.698	0.000	0.000	0.000	0.000	0.000	0.000
161	A	156	GLN	0	-0.051	0.010	32.077	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	157	HIS	0	-0.088	-0.074	31.353	0.003	0.003	0.000	0.000	0.000	0.000
163	A	158	SER	0	0.028	0.003	26.199	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	159	SER	0	0.028	0.040	25.816	0.003	0.003	0.000	0.000	0.000	0.000
165	A	160	ALA	0	0.019	-0.010	24.100	0.001	0.001	0.000	0.000	0.000	0.000
166	A	161	TYR	0	0.012	-0.008	20.780	0.003	0.003	0.000	0.000	0.000	0.000
167	A	162	ASP	-1	-0.732	-0.851	20.944	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	163	LEU	0	0.024	0.015	21.314	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	164	ALA	0	-0.002	0.034	17.803	0.010	0.010	0.000	0.000	0.000	0.000
170	A	165	VAL	0	0.003	0.005	16.696	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	166	LEU	0	-0.007	0.001	16.764	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	167	SER	0	-0.027	-0.075	16.483	0.003	0.003	0.000	0.000	0.000	0.000
173	A	168	ARG	1	0.804	0.897	9.799	0.326	0.326	0.000	0.000	0.000	0.000
174	A	169	ALA	0	-0.021	-0.012	12.274	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	170	ILE	0	0.005	0.001	14.057	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	171	ILE	0	-0.060	-0.025	9.189	0.014	0.014	0.000	0.000	0.000	0.000
177	A	172	HIS	1	0.828	0.924	8.502	0.460	0.460	0.000	0.000	0.000	0.000
178	A	173	GLY	0	0.004	0.013	10.618	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	174	GLU	-1	-0.869	-0.955	12.179	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	175	PRO	0	-0.025	-0.017	10.871	0.034	0.034	0.000	0.000	0.000	0.000
181	A	176	GLU	-1	-0.926	-0.977	12.513	0.172	0.172	0.000	0.000	0.000	0.000
182	A	177	PHE	0	-0.012	0.004	15.691	0.001	0.001	0.000	0.000	0.000	0.000
183	A	178	TYR	0	-0.047	-0.050	12.042	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	179	HIS	0	0.069	0.035	14.605	0.037	0.037	0.000	0.000	0.000	0.000
185	A	180	MET	0	-0.013	0.019	15.626	0.002	0.002	0.000	0.000	0.000	0.000
186	A	181	TYR	0	-0.067	-0.036	17.016	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	182	SER	0	-0.062	-0.052	16.553	0.006	0.006	0.000	0.000	0.000	0.000
188	A	183	GLU	-1	-0.925	-0.957	18.641	0.099	0.099	0.000	0.000	0.000	0.000
189	A	184	LYS	1	0.960	0.954	21.779	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	185	SER	0	-0.040	-0.025	24.618	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	186	LEU	0	0.022	0.034	26.896	0.004	0.004	0.000	0.000	0.000	0.000
192	A	187	THR	0	-0.048	-0.037	29.138	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	188	TRP	0	0.044	0.009	31.682	0.000	0.000	0.000	0.000	0.000	0.000
194	A	189	ASN	0	0.031	0.013	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	190	GLY	0	-0.018	-0.003	37.524	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	191	ILE	0	-0.009	0.010	35.797	0.001	0.001	0.000	0.000	0.000	0.000
197	A	192	THR	0	0.012	0.017	32.152	0.001	0.001	0.000	0.000	0.000	0.000
198	A	193	GLN	0	-0.072	-0.023	31.620	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	194	GLN	0	-0.001	-0.012	28.890	0.009	0.009	0.000	0.000	0.000	0.000
200	A	195	ASN	0	0.074	0.048	22.233	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	196	ARG	1	0.962	0.967	26.538	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	197	ASN	0	-0.021	-0.007	20.449	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	198	GLY	0	0.052	0.019	24.156	0.009	0.009	0.000	0.000	0.000	0.000
204	A	199	LEU	0	0.017	-0.008	21.275	0.007	0.007	0.000	0.000	0.000	0.000
205	A	200	LEU	0	-0.012	0.025	19.216	0.018	0.018	0.000	0.000	0.000	0.000
206	A	201	TRP	0	-0.089	-0.024	21.345	0.017	0.017	0.000	0.000	0.000	0.000
207	A	202	ASP	-1	-0.782	-0.894	21.457	0.146	0.146	0.000	0.000	0.000	0.000
208	A	203	LYS	1	0.837	0.914	21.847	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	204	THR	0	-0.032	-0.013	21.625	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	205	MET	0	-0.097	-0.047	16.923	0.003	0.003	0.000	0.000	0.000	0.000
211	A	206	ASN	0	0.008	0.022	12.264	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	207	VAL	0	-0.006	-0.006	14.324	0.039	0.039	0.000	0.000	0.000	0.000
213	A	208	ASP	-1	-0.756	-0.841	12.393	0.353	0.353	0.000	0.000	0.000	0.000
214	A	209	GLY	0	-0.021	-0.020	15.942	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	210	LEU	0	0.031	0.020	15.513	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	211	LYS	1	0.950	0.972	19.280	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	212	THR	0	-0.021	-0.002	23.038	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	213	GLY	0	0.007	-0.011	26.133	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	214	HIS	0	-0.054	-0.037	29.297	0.000	0.000	0.000	0.000	0.000	0.000
220	A	215	THR	0	0.051	0.049	32.272	0.000	0.000	0.000	0.000	0.000	0.000
221	A	216	SER	0	0.014	-0.003	34.510	0.000	0.000	0.000	0.000	0.000	0.000
222	A	217	GLY	0	0.014	0.010	38.296	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	218	ALA	0	0.001	0.003	35.333	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	219	GLY	0	0.017	0.013	34.243	0.001	0.001	0.000	0.000	0.000	0.000
225	A	220	PHE	0	-0.086	-0.033	31.216	0.000	0.000	0.000	0.000	0.000	0.000
226	A	221	ASN	0	0.006	-0.002	27.341	0.001	0.001	0.000	0.000	0.000	0.000
227	A	222	LEU	0	-0.028	-0.031	21.814	0.004	0.004	0.000	0.000	0.000	0.000
228	A	223	ILE	0	0.043	0.042	18.564	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	224	ALA	0	0.015	0.018	18.692	0.009	0.009	0.000	0.000	0.000	0.000
230	A	225	SER	0	0.000	0.007	12.675	0.005	0.005	0.000	0.000	0.000	0.000
231	A	226	ALA	0	0.015	0.012	13.580	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	227	VAL	0	0.023	0.018	8.643	0.033	0.033	0.000	0.000	0.000	0.000
233	A	228	ASP	-1	-0.846	-0.926	9.755	0.400	0.400	0.000	0.000	0.000	0.000
234	A	229	GLY	0	-0.012	0.010	9.234	0.043	0.043	0.000	0.000	0.000	0.000
235	A	230	GLN	0	-0.019	-0.018	3.000	-0.184	0.138	0.083	-0.186	-0.220	-0.001
236	A	231	ARG	1	0.796	0.875	4.098	-0.210	0.000	0.001	-0.050	-0.160	0.000
237	A	232	ARG	1	0.836	0.890	6.612	-0.522	-0.522	0.000	0.000	0.000	0.000
238	A	233	LEU	0	-0.038	-0.003	8.946	-0.120	-0.120	0.000	0.000	0.000	0.000
239	A	234	ILE	0	0.024	0.005	12.200	0.022	0.022	0.000	0.000	0.000	0.000
240	A	235	ALA	0	0.009	0.017	14.985	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	236	VAL	0	0.004	0.010	18.610	0.003	0.003	0.000	0.000	0.000	0.000
242	A	237	VAL	0	-0.005	-0.010	21.492	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	238	MET	0	-0.011	-0.012	24.954	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	239	GLY	0	0.037	0.017	28.169	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	240	ALA	0	0.000	0.003	29.679	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	241	ASP	-1	-0.846	-0.931	31.702	0.031	0.031	0.000	0.000	0.000	0.000
247	A	242	SER	0	-0.031	-0.022	33.620	0.000	0.000	0.000	0.000	0.000	0.000
248	A	243	ALA	0	-0.003	-0.015	31.543	0.003	0.003	0.000	0.000	0.000	0.000
249	A	244	LYS	1	0.994	0.991	30.411	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	245	GLY	0	0.083	0.053	30.361	0.004	0.004	0.000	0.000	0.000	0.000
251	A	246	ARG	1	0.920	0.971	27.287	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	247	GLU	-1	-0.985	-0.989	25.818	0.097	0.097	0.000	0.000	0.000	0.000
253	A	248	GLU	-1	-0.931	-0.976	25.299	0.075	0.075	0.000	0.000	0.000	0.000
254	A	249	GLU	-1	-0.820	-0.911	26.174	0.062	0.062	0.000	0.000	0.000	0.000
255	A	250	ALA	0	-0.003	-0.002	21.942	0.003	0.003	0.000	0.000	0.000	0.000
256	A	251	ARG	1	0.903	0.937	21.036	-0.112	-0.112	0.000	0.000	0.000	0.000
257	A	252	LYS	1	0.856	0.930	22.026	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	253	LEU	0	-0.009	-0.001	20.335	0.004	0.004	0.000	0.000	0.000	0.000
259	A	254	LEU	0	0.036	0.008	15.628	0.005	0.005	0.000	0.000	0.000	0.000
260	A	255	ARG	1	0.909	0.972	17.257	-0.162	-0.162	0.000	0.000	0.000	0.000
261	A	256	TRP	0	0.025	0.019	19.302	0.013	0.013	0.000	0.000	0.000	0.000
262	A	257	GLY	0	0.039	0.007	16.400	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	258	GLN	0	-0.029	-0.033	13.762	0.014	0.014	0.000	0.000	0.000	0.000
264	A	259	GLN	0	-0.055	-0.028	15.419	0.017	0.017	0.000	0.000	0.000	0.000
265	A	260	ASN	0	-0.006	0.007	18.171	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	261	PHE	0	0.024	0.025	14.540	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	262	THR	0	-0.033	-0.023	10.415	0.063	0.063	0.000	0.000	0.000	0.000
268	A	263	THR	0	-0.016	-0.016	6.907	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	264	VAL	0	-0.015	-0.007	7.976	0.110	0.110	0.000	0.000	0.000	0.000
270	A	265	GLN	0	-0.011	-0.004	7.215	0.109	0.109	0.000	0.000	0.000	0.000
271	A	266	ILE	0	-0.049	-0.012	9.136	0.089	0.089	0.000	0.000	0.000	0.000
272	A	267	LEU	0	-0.071	-0.043	12.387	0.036	0.036	0.000	0.000	0.000	0.000
273	A	268	HIS	0	0.075	0.009	10.399	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	269	ARG	1	0.964	1.002	12.776	0.314	0.314	0.000	0.000	0.000	0.000
275	A	270	GLY	0	0.010	0.004	15.842	0.034	0.034	0.000	0.000	0.000	0.000
276	A	271	LYS	1	0.944	0.965	18.502	0.073	0.073	0.000	0.000	0.000	0.000
277	A	272	LYS	1	0.945	1.006	17.045	0.158	0.158	0.000	0.000	0.000	0.000
278	A	273	NME	0	0.031	0.043	21.650	0.003	0.003	0.000	0.000	0.000	0.000
279	A	289	ACE	0	-0.017	-0.040	20.752	0.004	0.004	0.000	0.000	0.000	0.000
280	A	290	THR	0	0.012	-0.022	16.359	0.013	0.013	0.000	0.000	0.000	0.000
281	A	291	GLU	-1	-0.892	-0.953	18.045	-0.230	-0.230	0.000	0.000	0.000	0.000
282	A	292	GLN	0	-0.025	-0.008	15.061	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	293	GLU	-1	-0.807	-0.876	7.058	-1.625	-1.625	0.000	0.000	0.000	0.000
284	A	294	PHE	0	-0.037	-0.026	11.423	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	295	TRP	0	-0.006	-0.020	3.970	-0.060	0.053	0.005	-0.057	-0.060	0.000
286	A	296	MET	0	-0.019	-0.008	9.634	0.032	0.032	0.000	0.000	0.000	0.000
287	A	297	VAL	0	0.004	0.012	11.091	0.042	0.042	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.020	-0.001	12.840	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	299	PRO	0	0.056	0.026	15.165	0.035	0.035	0.000	0.000	0.000	0.000
290	A	300	LYS	1	0.907	0.957	14.351	-0.240	-0.240	0.000	0.000	0.000	0.000
291	A	301	ALA	0	-0.019	-0.012	17.558	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	302	GLU	-1	-0.724	-0.845	19.093	0.012	0.012	0.000	0.000	0.000	0.000
293	A	303	ILE	0	-0.032	0.001	14.269	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	304	PRO	0	-0.044	-0.033	17.931	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	305	HIS	0	-0.056	-0.022	21.106	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	306	ILE	0	0.028	0.039	17.160	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	307	LYS	1	0.866	0.920	20.207	0.019	0.019	0.000	0.000	0.000	0.000
298	A	308	ALA	0	-0.008	0.000	19.543	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	309	LYS	1	0.920	0.978	21.602	0.049	0.049	0.000	0.000	0.000	0.000
300	A	310	NME	0	0.092	0.069	24.241	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	322	ACE	0	0.008	-0.006	33.789	0.001	0.001	0.000	0.000	0.000	0.000
302	A	323	ALA	0	-0.024	-0.019	31.231	0.001	0.001	0.000	0.000	0.000	0.000
303	A	324	HIS	0	-0.003	0.002	26.243	0.007	0.007	0.000	0.000	0.000	0.000
304	A	325	GLN	0	0.058	0.038	23.092	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	326	ARG	1	0.828	0.927	27.014	0.100	0.100	0.000	0.000	0.000	0.000
306	A	327	VAL	0	0.025	0.016	28.054	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	328	GLY	0	0.017	0.019	27.886	0.010	0.010	0.000	0.000	0.000	0.000
308	A	329	GLU	-1	-0.910	-0.974	25.156	-0.119	-0.119	0.000	0.000	0.000	0.000
309	A	330	ILE	0	-0.090	-0.029	19.957	0.008	0.008	0.000	0.000	0.000	0.000
310	A	331	GLU	-1	-0.883	-0.973	22.922	-0.086	-0.086	0.000	0.000	0.000	0.000
311	A	332	LEU	0	-0.053	-0.018	17.127	0.006	0.006	0.000	0.000	0.000	0.000
312	A	333	TYR	0	-0.021	-0.022	21.211	0.007	0.007	0.000	0.000	0.000	0.000
313	A	334	ASP	-1	-0.799	-0.914	20.879	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	335	ARG	1	0.808	0.871	22.538	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	336	ASP	-1	-0.964	-0.976	25.839	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	337	LYS	1	0.900	0.949	25.952	0.018	0.018	0.000	0.000	0.000	0.000
317	A	338	GLN	0	-0.018	0.005	24.561	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	339	VAL	0	0.011	-0.006	19.621	0.004	0.004	0.000	0.000	0.000	0.000
319	A	340	ALA	0	-0.004	-0.006	18.948	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	341	HIS	1	0.906	0.960	20.766	0.129	0.129	0.000	0.000	0.000	0.000
321	A	342	TRP	0	0.046	0.013	16.966	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	343	PRO	0	0.066	0.051	21.213	0.013	0.013	0.000	0.000	0.000	0.000
323	A	344	LEU	0	-0.026	0.004	22.150	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	345	VAL	0	0.050	0.001	22.493	0.013	0.013	0.000	0.000	0.000	0.000
325	A	346	THR	0	-0.008	-0.017	23.920	0.000	0.000	0.000	0.000	0.000	0.000
326	A	347	NME	0	-0.036	-0.017	25.407	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:-15:ACE )