FMO DATABASE

FMODB ID: R1328

Calculation Name: 1X7F-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q81HJ5

Base Structure: X-ray

Registration Date: 2021-09-06

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	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5640299.305699
FMO2-HF: Nuclear repulsion	5498846.688414
FMO2-HF: Total energy	-141452.617285
FMO2-MP2: Total energy	-141865.721027

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
-0.503	0.555	-0.006	-0.487	-0.565	-0.001

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.025

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	2	GLU	-1	-0.942	-0.961	3.853	-0.036	1.022	-0.006	-0.487	-0.565	-0.001
4	A	3	ARG	1	0.902	0.957	6.134	0.144	0.144	0.000	0.000	0.000	0.000
5	A	4	LYS	1	0.868	0.957	9.482	0.579	0.579	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.011	0.015	13.113	0.018	0.018	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.022	-0.010	16.485	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.034	-0.004	19.172	0.020	0.020	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.036	0.008	22.943	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.049	-0.032	25.390	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.011	-0.044	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.028	0.016	31.156	0.006	0.006	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.869	-0.933	34.171	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.054	-0.020	34.530	0.006	0.006	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.077	-0.077	35.147	0.005	0.005	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.037	-0.020	37.176	0.002	0.002	0.000	0.000	0.000	0.000
17	A	16	LYS	1	1.005	1.005	35.405	0.055	0.055	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.913	-0.963	35.020	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.933	0.960	35.352	0.049	0.049	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.733	-0.834	31.670	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.028	-0.012	30.603	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.026	-0.017	30.913	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.006	0.017	26.498	0.002	0.002	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.036	0.021	25.864	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.013	-0.019	26.099	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.060	-0.024	27.248	0.001	0.001	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.049	0.016	23.364	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.027	0.017	22.513	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.830	0.931	22.634	0.058	0.058	0.000	0.000	0.000	0.000
30	A	29	HIS	0	0.005	-0.009	22.385	0.010	0.010	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.011	-0.004	18.423	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	PHE	0	-0.027	-0.006	17.388	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.025	0.009	15.126	0.003	0.003	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.808	0.905	14.562	0.334	0.334	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.014	-0.005	18.762	0.024	0.024	0.000	0.000	0.000	0.000
36	A	35	PHE	0	-0.027	0.002	21.873	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.006	-0.017	23.322	0.019	0.019	0.000	0.000	0.000	0.000
38	A	37	CYS	0	0.013	0.023	26.948	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.029	-0.011	29.641	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.044	-0.022	32.799	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.037	-0.017	35.171	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	NME	0	-0.012	0.007	38.350	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	ACE	0	0.044	0.016	38.572	0.001	0.001	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.007	-0.013	36.370	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.009	-0.003	35.829	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.877	-0.936	36.667	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.055	0.023	30.948	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.887	0.950	31.819	0.082	0.082	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.912	-0.959	32.436	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	55	ILE	0	0.006	-0.003	29.722	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	ILE	0	0.015	0.007	26.874	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.028	-0.025	27.601	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.062	0.034	28.849	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.013	-0.015	24.922	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.928	0.970	24.116	0.111	0.111	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.954	-0.965	24.625	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.141	-0.069	24.494	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.073	-0.034	19.775	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.039	-0.008	19.451	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.799	-0.861	15.922	-0.425	-0.425	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.002	-0.009	19.590	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.056	-0.015	18.848	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.007	-0.016	22.445	0.015	0.015	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.895	-0.950	25.882	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.007	-0.005	27.478	0.009	0.009	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.062	0.032	31.003	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	PRO	0	-0.012	-0.033	32.219	0.003	0.003	0.000	0.000	0.000	0.000
68	A	73	ALA	0	-0.010	-0.001	34.709	0.003	0.003	0.000	0.000	0.000	0.000
69	A	74	VAL	0	0.002	0.019	35.886	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.003	-0.010	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.914	-0.951	38.974	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	77	GLN	0	-0.058	-0.035	41.267	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.037	-0.009	36.694	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.019	0.018	39.169	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.032	-0.020	33.313	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.019	0.002	36.517	0.003	0.003	0.000	0.000	0.000	0.000
77	A	82	TYR	0	-0.010	-0.024	35.112	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.053	-0.035	31.200	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.857	-0.894	32.527	-0.084	-0.084	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.043	-0.038	26.803	0.001	0.001	0.000	0.000	0.000	0.000
81	A	86	SER	0	0.047	0.007	29.821	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	87	PHE	0	0.018	0.014	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	PHE	0	0.044	0.008	27.974	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.028	0.014	28.045	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.940	-0.973	29.082	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.148	-0.070	30.136	0.006	0.006	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.006	0.010	27.976	0.003	0.003	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.036	-0.008	25.341	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.803	-0.898	20.179	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.023	-0.028	21.170	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.033	0.005	22.214	0.016	0.016	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.781	0.891	21.393	0.145	0.145	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.068	-0.031	23.580	0.015	0.015	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.807	-0.898	24.835	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.023	-0.007	26.525	0.005	0.005	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.002	0.008	27.392	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	102	PHE	0	-0.033	-0.035	27.959	0.010	0.010	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.850	-0.934	29.706	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.004	0.003	26.278	0.002	0.002	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.002	-0.006	26.245	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	106	THR	0	-0.056	-0.039	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.658	-0.799	23.795	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.001	0.007	23.749	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.902	0.966	24.703	0.084	0.084	0.000	0.000	0.000	0.000
105	A	110	MET	0	0.021	0.030	25.616	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	THR	0	-0.044	-0.035	20.798	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	112	ASN	0	-0.061	-0.030	22.447	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	113	ASN	0	-0.025	-0.005	23.563	0.019	0.019	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.013	-0.012	25.525	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.017	-0.011	26.897	0.006	0.006	0.000	0.000	0.000	0.000
111	A	116	GLY	0	-0.016	0.009	22.697	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.049	-0.007	21.672	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.922	0.951	15.497	0.362	0.362	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.022	-0.009	19.623	0.026	0.026	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.787	-0.926	18.274	-0.299	-0.299	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.019	-0.016	18.741	0.031	0.031	0.000	0.000	0.000	0.000
117	A	122	ASN	0	0.005	-0.009	19.698	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.035	-0.019	16.237	0.003	0.003	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.003	0.001	19.258	0.013	0.013	0.000	0.000	0.000	0.000
120	A	125	ASN	0	0.026	0.024	22.140	0.023	0.023	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.788	-0.879	22.218	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	127	ILE	0	-0.009	-0.002	23.269	0.012	0.012	0.000	0.000	0.000	0.000
123	A	128	ALA	0	-0.042	-0.026	22.457	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.044	-0.077	21.908	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.055	0.009	16.092	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.894	-0.937	19.466	-0.106	-0.106	0.000	0.000	0.000	0.000
127	A	132	ASN	0	-0.016	0.006	21.786	0.010	0.010	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.009	0.007	21.643	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.056	-0.048	17.052	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.082	-0.020	21.447	0.008	0.008	0.000	0.000	0.000	0.000
131	A	136	HIS	0	0.022	0.017	24.596	0.012	0.012	0.000	0.000	0.000	0.000
132	A	137	GLN	0	0.001	-0.022	24.070	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	138	ALA	0	0.007	0.017	21.426	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	ASN	0	0.038	0.025	18.160	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.897	0.921	11.968	0.357	0.357	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.047	-0.018	14.139	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	142	ALA	0	-0.014	0.003	15.185	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.022	-0.005	16.255	0.014	0.014	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.009	-0.002	13.566	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	145	GLY	0	-0.004	0.003	14.817	0.061	0.061	0.000	0.000	0.000	0.000
141	A	146	CYS	0	-0.038	-0.014	15.616	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	147	HIS	0	0.025	0.016	16.821	0.035	0.035	0.000	0.000	0.000	0.000
143	A	148	ASN	0	0.025	0.023	20.011	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.018	0.018	22.986	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.004	-0.010	24.473	0.000	0.000	0.000	0.000	0.000	0.000
146	A	151	PRO	0	0.071	0.039	28.490	0.005	0.005	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.018	0.045	31.489	0.002	0.002	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.937	0.960	32.251	0.027	0.027	0.000	0.000	0.000	0.000
149	A	154	PHE	0	-0.093	-0.076	31.909	0.002	0.002	0.000	0.000	0.000	0.000
150	A	155	THR	0	-0.082	-0.044	31.232	0.000	0.000	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.035	0.019	27.194	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.065	-0.032	21.665	0.006	0.006	0.000	0.000	0.000	0.000
153	A	158	PRO	0	0.011	0.003	24.942	0.004	0.004	0.000	0.000	0.000	0.000
154	A	159	TYR	0	0.065	0.002	17.759	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.862	-0.944	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	161	TYR	0	-0.113	-0.076	21.466	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	PHE	0	0.063	0.025	16.162	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	163	ILE	0	0.032	0.037	15.934	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.928	0.973	16.765	0.022	0.022	0.000	0.000	0.000	0.000
160	A	165	CYS	0	-0.065	-0.016	18.137	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.035	0.000	13.853	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.913	-0.966	13.355	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.779	0.893	14.201	0.084	0.084	0.000	0.000	0.000	0.000
164	A	169	PHE	0	0.038	0.000	13.298	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.941	0.991	5.387	0.219	0.219	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.930	0.977	10.017	0.050	0.050	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.769	0.870	12.146	0.198	0.198	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.009	0.007	8.482	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	174	ILE	0	-0.071	-0.024	9.286	-0.141	-0.141	0.000	0.000	0.000	0.000
170	A	175	ARG	1	0.827	0.869	9.618	0.631	0.631	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.027	-0.019	10.470	0.117	0.117	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.031	0.015	12.102	-0.047	-0.047	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.007	-0.001	14.751	0.033	0.033	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.002	0.010	17.591	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.034	-0.015	19.345	0.014	0.014	0.000	0.000	0.000	0.000
176	A	181	THR	0	-0.022	-0.012	22.095	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.042	-0.068	25.727	0.007	0.007	0.000	0.000	0.000	0.000
178	A	183	HIS	0	-0.058	-0.055	27.581	0.001	0.001	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.070	-0.024	30.677	0.004	0.004	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.041	-0.014	29.834	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	ASN	0	-0.019	-0.016	31.852	0.003	0.003	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.046	-0.006	32.831	0.002	0.002	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.035	-0.006	31.274	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	PRO	0	-0.011	-0.001	30.408	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	TRP	0	0.028	0.004	32.078	0.003	0.003	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.881	-0.932	36.167	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	192	ILE	0	-0.081	-0.039	35.881	0.002	0.002	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.010	-0.007	32.015	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.850	-0.910	33.319	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.031	0.020	30.148	0.003	0.003	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.059	-0.031	27.123	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	CYS	0	-0.017	0.000	23.650	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.004	-0.026	20.093	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.015	0.007	19.264	0.005	0.005	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.708	-0.814	23.189	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.904	-0.967	22.958	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	202	HIS	0	0.006	-0.002	19.133	0.015	0.015	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.752	0.845	24.900	0.050	0.050	0.000	0.000	0.000	0.000
199	A	204	ASN	0	-0.042	-0.025	28.153	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.035	0.034	23.734	0.005	0.005	0.000	0.000	0.000	0.000
201	A	206	PRO	0	0.065	0.039	25.580	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	207	ILE	0	0.028	0.022	23.057	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.834	-0.946	21.069	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.014	-0.005	20.043	0.004	0.004	0.000	0.000	0.000	0.000
205	A	210	GLN	0	0.034	0.014	20.056	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.020	0.012	16.976	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.802	0.882	15.633	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	213	HIS	0	-0.004	0.002	15.434	0.022	0.022	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.003	-0.001	14.807	0.007	0.007	0.000	0.000	0.000	0.000
210	A	215	TRP	0	0.008	0.004	10.641	0.023	0.023	0.000	0.000	0.000	0.000
211	A	216	ALA	0	-0.037	-0.015	10.753	0.046	0.046	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.024	-0.017	12.858	0.025	0.025	0.000	0.000	0.000	0.000
213	A	218	GLY	0	-0.022	0.003	8.672	0.047	0.047	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.072	-0.042	8.290	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.004	0.019	10.410	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.860	-0.923	7.182	-1.143	-1.143	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.757	-0.888	9.512	-0.536	-0.536	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.007	-0.002	12.945	0.042	0.042	0.000	0.000	0.000	0.000
219	A	224	ILE	0	-0.016	-0.002	15.942	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.015	0.015	19.311	0.015	0.015	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.046	0.022	22.771	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	227	ASN	0	0.020	0.040	24.946	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.004	0.020	27.459	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	229	TYR	0	-0.058	-0.032	29.758	0.008	0.008	0.000	0.000	0.000	0.000
225	A	230	ALA	0	0.062	0.017	26.571	0.005	0.005	0.000	0.000	0.000	0.000
226	A	231	SER	0	-0.005	-0.011	28.555	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	GLU	-1	-0.841	-0.929	28.413	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.897	-0.944	28.003	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.767	-0.854	26.103	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.019	-0.014	23.883	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.920	-0.949	23.059	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	237	LYS	1	0.905	0.950	23.224	0.023	0.023	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.032	-0.022	19.499	0.004	0.004	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.007	0.002	18.683	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	240	ASN	0	-0.059	-0.031	19.118	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.075	-0.009	16.741	0.019	0.019	0.000	0.000	0.000	0.000
237	A	242	ASN	0	-0.028	-0.016	12.891	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.898	0.942	11.123	0.211	0.211	0.000	0.000	0.000	0.000
239	A	244	TYR	0	-0.025	-0.015	6.904	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	245	MET	0	-0.063	-0.023	9.637	0.134	0.134	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.074	0.052	12.464	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	247	GLN	0	0.017	0.005	15.354	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.003	0.020	18.678	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.975	0.993	21.844	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.051	-0.026	24.969	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	HIS	0	0.024	0.012	27.840	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	252	PHE	0	-0.050	-0.040	29.525	0.003	0.003	0.000	0.000	0.000	0.000
248	A	253	VAL	0	-0.005	0.008	33.789	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.886	-0.946	37.234	0.023	0.023	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.966	-0.995	40.195	0.028	0.028	0.000	0.000	0.000	0.000
251	A	256	ALA	0	-0.073	-0.014	35.275	0.002	0.002	0.000	0.000	0.000	0.000
252	A	257	THR	0	0.016	-0.007	37.417	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.866	-0.954	35.811	0.041	0.041	0.000	0.000	0.000	0.000
254	A	259	VAL	0	-0.093	-0.041	34.234	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.773	-0.877	32.903	0.052	0.052	0.000	0.000	0.000	0.000
256	A	261	LYS	1	1.018	1.026	31.414	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	262	ARG	1	0.929	0.982	29.752	-0.057	-0.057	0.000	0.000	0.000	0.000
258	A	263	ALA	0	-0.027	-0.018	28.295	0.008	0.008	0.000	0.000	0.000	0.000
259	A	264	THR	0	-0.003	-0.026	27.014	0.009	0.009	0.000	0.000	0.000	0.000
260	A	265	LEU	0	0.019	0.020	25.283	0.009	0.009	0.000	0.000	0.000	0.000
261	A	266	GLN	0	-0.060	-0.018	24.458	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.905	-0.954	23.541	0.122	0.122	0.000	0.000	0.000	0.000
263	A	268	LEU	0	-0.019	0.006	15.668	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	HIS	0	-0.013	0.011	19.945	0.012	0.012	0.000	0.000	0.000	0.000
265	A	270	VAL	0	0.013	-0.004	17.484	0.026	0.026	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.831	0.937	18.884	-0.155	-0.155	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.769	0.869	19.882	-0.107	-0.107	0.000	0.000	0.000	0.000
268	A	273	GLY	0	0.026	-0.008	20.358	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.874	-0.912	21.161	0.125	0.125	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.016	-0.002	21.712	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	276	THR	0	-0.014	-0.009	24.845	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	277	GLU	-1	-0.913	-0.969	26.707	0.066	0.066	0.000	0.000	0.000	0.000
273	A	278	TYR	0	0.031	0.002	28.120	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	279	MET	0	-0.002	-0.001	27.968	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	VAL	0	0.019	0.026	22.325	0.009	0.009	0.000	0.000	0.000	0.000
276	A	281	ARG	1	0.820	0.873	24.968	-0.102	-0.102	0.000	0.000	0.000	0.000
277	A	282	SER	0	0.031	0.011	23.906	0.018	0.018	0.000	0.000	0.000	0.000
278	A	283	THR	0	-0.035	-0.041	24.877	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	284	GLU	-1	-0.897	-0.961	22.731	0.144	0.144	0.000	0.000	0.000	0.000
280	A	285	VAL	0	0.100	0.066	25.189	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	286	ARG	1	0.884	0.949	27.397	-0.101	-0.101	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.785	0.886	26.473	-0.136	-0.136	0.000	0.000	0.000	0.000
283	A	288	LYS	1	0.929	0.968	26.622	-0.114	-0.114	0.000	0.000	0.000	0.000
284	A	289	TYR	0	0.004	-0.001	28.662	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.963	0.989	33.369	-0.079	-0.079	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.958	-0.979	35.821	0.060	0.060	0.000	0.000	0.000	0.000
287	A	292	TYR	0	-0.055	-0.022	35.117	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.898	-0.949	38.469	0.040	0.040	0.000	0.000	0.000	0.000
289	A	294	PHE	0	-0.026	-0.016	34.257	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	PRO	0	0.031	0.016	39.830	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	VAL	0	-0.001	0.008	42.098	0.001	0.001	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.831	0.899	37.508	-0.041	-0.041	0.000	0.000	0.000	0.000
293	A	298	GLU	-1	-0.906	-0.950	44.309	0.027	0.027	0.000	0.000	0.000	0.000
294	A	299	SER	0	-0.020	0.006	40.609	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	VAL	0	-0.007	-0.006	38.876	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	LEU	0	-0.054	-0.025	39.166	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	GLN	0	0.036	0.035	34.953	0.005	0.005	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.892	-0.958	34.649	0.028	0.028	0.000	0.000	0.000	0.000
299	A	304	ARG	1	0.819	0.891	24.875	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.065	0.025	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	306	GLN	0	0.012	0.023	29.248	0.004	0.004	0.000	0.000	0.000	0.000
302	A	307	VAL	0	0.025	0.013	27.707	0.007	0.007	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.031	0.016	30.220	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	309	ILE	0	-0.008	-0.006	31.233	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.030	0.008	33.429	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	311	ASN	0	0.067	0.030	35.661	0.002	0.002	0.000	0.000	0.000	0.000
307	A	312	ASN	0	0.005	-0.032	38.830	0.004	0.004	0.000	0.000	0.000	0.000
308	A	313	SER	0	-0.075	-0.020	41.622	0.000	0.000	0.000	0.000	0.000	0.000
309	A	314	PHE	0	0.014	0.003	35.826	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	GLY	0	0.020	0.010	38.598	0.003	0.003	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.889	0.941	33.762	-0.078	-0.078	0.000	0.000	0.000	0.000
312	A	317	TYR	0	-0.036	-0.034	33.096	0.008	0.008	0.000	0.000	0.000	0.000
313	A	318	LYS	1	0.931	1.013	34.549	-0.053	-0.053	0.000	0.000	0.000	0.000
314	A	319	GLY	0	0.010	-0.010	33.578	0.003	0.003	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.860	-0.922	29.340	0.097	0.097	0.000	0.000	0.000	0.000
316	A	321	LEU	0	0.033	0.044	25.827	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	322	GLN	0	-0.026	-0.033	27.680	0.004	0.004	0.000	0.000	0.000	0.000
318	A	323	ILE	0	0.069	0.046	23.676	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	324	ILE	0	-0.022	0.003	27.510	0.006	0.006	0.000	0.000	0.000	0.000
320	A	325	LEU	0	-0.021	-0.006	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	326	LYS	1	0.937	0.961	28.561	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	327	GLU	-1	-0.893	-0.943	32.022	0.033	0.033	0.000	0.000	0.000	0.000
323	A	328	MET	0	-0.113	-0.045	32.784	0.003	0.003	0.000	0.000	0.000	0.000
324	A	329	PRO	0	0.037	0.015	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	330	ILE	0	0.058	0.037	39.943	0.003	0.003	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.825	-0.899	38.871	0.048	0.048	0.000	0.000	0.000	0.000
327	A	332	GLU	-1	-0.839	-0.937	40.430	0.034	0.034	0.000	0.000	0.000	0.000
328	A	333	ARG	1	0.770	0.884	39.793	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.775	0.859	33.508	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	335	ASN	0	0.026	0.011	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	336	ILE	0	0.041	0.016	34.786	0.004	0.004	0.000	0.000	0.000	0.000
332	A	337	VAL	0	-0.052	-0.032	31.994	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	338	GLY	0	0.094	0.027	32.146	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	339	THR	0	-0.063	-0.016	30.932	0.001	0.001	0.000	0.000	0.000	0.000
335	A	340	ILE	0	-0.028	-0.019	24.843	0.001	0.001	0.000	0.000	0.000	0.000
336	A	341	ALA	0	-0.003	0.004	26.894	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.910	-0.960	27.534	0.015	0.015	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.888	-0.954	26.457	0.011	0.011	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.794	-0.905	22.884	0.031	0.031	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.006	0.012	23.582	0.011	0.011	0.000	0.000	0.000	0.000
341	A	346	PHE	0	-0.009	-0.013	20.403	0.010	0.010	0.000	0.000	0.000	0.000
342	A	347	LEU	0	0.015	0.009	18.112	0.008	0.008	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.038	-0.026	19.440	0.019	0.019	0.000	0.000	0.000	0.000
344	A	349	ASP	-1	-0.897	-0.928	20.855	0.073	0.073	0.000	0.000	0.000	0.000
345	A	350	TYR	0	-0.022	-0.002	15.223	0.009	0.009	0.000	0.000	0.000	0.000
346	A	351	VAL	0	-0.045	-0.003	15.750	0.042	0.042	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.067	0.034	16.482	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.035	-0.043	17.887	0.007	0.007	0.000	0.000	0.000	0.000
349	A	354	TRP	0	0.002	-0.003	15.734	0.019	0.019	0.000	0.000	0.000	0.000
350	A	355	THR	0	-0.031	0.013	13.834	0.045	0.045	0.000	0.000	0.000	0.000
351	A	356	GLN	0	0.004	-0.013	12.932	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	357	PHE	0	0.003	0.001	14.858	0.005	0.005	0.000	0.000	0.000	0.000
353	A	358	THR	0	0.004	-0.011	17.214	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	359	CYS	0	-0.033	-0.012	19.805	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	360	VAL	0	-0.017	-0.014	21.508	0.003	0.003	0.000	0.000	0.000	0.000
356	A	361	GLU	-2	-1.772	-1.887	24.225	0.061	0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )