FMO DATABASE

FMODB ID: 3N2ZL

Calculation Name: 4E79-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E79

Chain ID: B

ChEMBL ID:

UniProt ID: B0VMV2

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	352
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4462266.593065
FMO2-HF: Nuclear repulsion	4330261.823005
FMO2-HF: Total energy	-132004.77006
FMO2-MP2: Total energy	-132392.727631

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(B:5:ACE )

Summations of interaction energy for fragment #1(B:5: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.
0.354	1.255	-0.005	-0.412	-0.483	-0.001

Interaction energy analysis for fragmet #1(B:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.014

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	B	7	GLN	0	-0.027	-0.019	3.854	1.214	2.115	-0.005	-0.412	-0.483	-0.001
4	B	8	TYR	0	0.042	0.027	7.113	-0.053	-0.053	0.000	0.000	0.000	0.000
5	B	9	ARG	1	0.877	0.941	10.846	0.402	0.402	0.000	0.000	0.000	0.000
6	B	10	LEU	0	0.018	0.018	13.920	0.019	0.019	0.000	0.000	0.000	0.000
7	B	11	ASP	-1	-0.838	-0.934	16.724	-0.235	-0.235	0.000	0.000	0.000	0.000
8	B	12	GLU	-1	-0.913	-0.954	13.845	-0.469	-0.469	0.000	0.000	0.000	0.000
9	B	13	LEU	0	-0.015	-0.010	13.373	0.018	0.018	0.000	0.000	0.000	0.000
10	B	14	ALA	0	0.011	-0.008	17.326	0.025	0.025	0.000	0.000	0.000	0.000
11	B	15	HIS	0	0.030	0.033	20.405	0.021	0.021	0.000	0.000	0.000	0.000
12	B	16	LEU	0	0.020	0.008	16.687	0.017	0.017	0.000	0.000	0.000	0.000
13	B	17	VAL	0	-0.079	-0.035	20.308	0.015	0.015	0.000	0.000	0.000	0.000
14	B	18	LYS	1	0.762	0.881	22.912	0.140	0.140	0.000	0.000	0.000	0.000
15	B	19	GLY	0	0.034	0.018	24.342	0.011	0.011	0.000	0.000	0.000	0.000
16	B	20	GLU	-1	-0.927	-0.964	25.056	-0.075	-0.075	0.000	0.000	0.000	0.000
17	B	21	LEU	0	-0.017	-0.005	20.490	0.001	0.001	0.000	0.000	0.000	0.000
18	B	22	ILE	0	0.014	0.004	24.042	0.009	0.009	0.000	0.000	0.000	0.000
19	B	23	GLY	0	0.056	0.038	23.545	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	24	GLU	-1	-0.915	-0.956	19.297	-0.154	-0.154	0.000	0.000	0.000	0.000
21	B	25	GLY	0	0.030	-0.011	19.347	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	26	SER	0	-0.033	-0.021	16.821	-0.038	-0.038	0.000	0.000	0.000	0.000
23	B	27	LEU	0	0.017	0.009	14.862	-0.042	-0.042	0.000	0.000	0.000	0.000
24	B	28	GLN	0	-0.048	-0.014	9.680	-0.126	-0.126	0.000	0.000	0.000	0.000
25	B	29	PHE	0	0.009	0.003	10.363	0.070	0.070	0.000	0.000	0.000	0.000
26	B	30	SER	0	-0.035	-0.033	6.484	-0.082	-0.082	0.000	0.000	0.000	0.000
27	B	31	ASN	0	-0.017	-0.010	7.248	-0.020	-0.020	0.000	0.000	0.000	0.000
28	B	32	LEU	0	0.003	0.019	10.021	-0.026	-0.026	0.000	0.000	0.000	0.000
29	B	33	ALA	0	-0.028	-0.015	13.511	0.046	0.046	0.000	0.000	0.000	0.000
30	B	34	SER	0	-0.004	-0.003	15.770	-0.018	-0.018	0.000	0.000	0.000	0.000
31	B	35	LEU	0	0.029	0.010	19.258	0.004	0.004	0.000	0.000	0.000	0.000
32	B	36	GLU	-1	-0.913	-0.949	21.779	0.061	0.061	0.000	0.000	0.000	0.000
33	B	37	ASN	0	-0.068	-0.046	17.499	0.004	0.004	0.000	0.000	0.000	0.000
34	B	38	ALA	0	-0.024	0.013	15.705	0.024	0.024	0.000	0.000	0.000	0.000
35	B	39	GLU	-1	-0.838	-0.943	13.525	0.144	0.144	0.000	0.000	0.000	0.000
36	B	40	VAL	0	0.057	0.012	14.318	-0.024	-0.024	0.000	0.000	0.000	0.000
37	B	41	ASN	0	-0.020	-0.004	8.593	-0.039	-0.039	0.000	0.000	0.000	0.000
38	B	42	HIS	0	-0.002	0.013	10.205	-0.064	-0.064	0.000	0.000	0.000	0.000
39	B	43	LEU	0	0.012	0.031	13.274	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	44	THR	0	0.008	0.009	15.830	0.021	0.021	0.000	0.000	0.000	0.000
41	B	45	PHE	0	-0.029	-0.020	18.837	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	46	VAL	0	0.046	0.029	22.039	0.011	0.011	0.000	0.000	0.000	0.000
43	B	47	ASN	0	0.001	0.007	25.706	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	48	GLY	0	0.030	0.009	27.964	0.004	0.004	0.000	0.000	0.000	0.000
45	B	49	GLU	-1	-0.900	-0.972	30.789	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	50	LYS	1	0.866	0.941	30.562	0.002	0.002	0.000	0.000	0.000	0.000
47	B	51	HIS	0	0.022	0.003	27.226	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	52	LEU	0	0.001	0.011	28.411	0.002	0.002	0.000	0.000	0.000	0.000
49	B	53	ASP	-1	-0.876	-0.937	29.561	0.013	0.013	0.000	0.000	0.000	0.000
50	B	54	GLN	0	-0.027	-0.028	26.087	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	55	ALA	0	0.026	0.007	25.056	0.003	0.003	0.000	0.000	0.000	0.000
52	B	56	LYS	1	0.901	0.956	25.472	0.002	0.002	0.000	0.000	0.000	0.000
53	B	57	VAL	0	-0.062	-0.020	26.699	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	58	SER	0	-0.045	-0.021	21.600	0.006	0.006	0.000	0.000	0.000	0.000
55	B	59	ARG	1	0.882	0.934	18.695	-0.103	-0.103	0.000	0.000	0.000	0.000
56	B	60	ALA	0	0.032	0.028	17.417	0.003	0.003	0.000	0.000	0.000	0.000
57	B	61	GLY	0	0.009	0.015	16.544	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	62	ALA	0	-0.034	-0.013	17.543	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	63	TYR	0	-0.005	-0.021	19.188	0.013	0.013	0.000	0.000	0.000	0.000
60	B	64	ILE	0	-0.011	0.002	18.940	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	65	VAL	0	-0.001	-0.013	22.797	0.012	0.012	0.000	0.000	0.000	0.000
62	B	66	THR	0	0.007	0.018	26.581	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	67	ALA	0	0.087	0.022	29.948	0.001	0.001	0.000	0.000	0.000	0.000
64	B	68	ALA	0	0.033	0.007	32.272	0.002	0.002	0.000	0.000	0.000	0.000
65	B	69	LEU	0	-0.017	-0.020	29.880	0.003	0.003	0.000	0.000	0.000	0.000
66	B	70	LYS	1	0.982	1.010	28.495	0.047	0.047	0.000	0.000	0.000	0.000
67	B	71	GLU	-1	-0.924	-0.955	30.325	-0.030	-0.030	0.000	0.000	0.000	0.000
68	B	72	HIS	0	-0.117	-0.050	33.011	0.004	0.004	0.000	0.000	0.000	0.000
69	B	73	LEU	0	-0.060	-0.042	26.556	0.005	0.005	0.000	0.000	0.000	0.000
70	B	74	PRO	0	0.038	0.016	28.997	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	75	GLU	-1	-0.931	-0.960	28.026	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	76	LYS	1	0.839	0.926	23.849	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	77	ASP	-1	-0.874	-0.934	23.667	-0.043	-0.043	0.000	0.000	0.000	0.000
74	B	78	ASN	0	-0.062	-0.033	19.759	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	79	PHE	0	-0.003	-0.011	22.189	0.008	0.008	0.000	0.000	0.000	0.000
76	B	80	ILE	0	-0.014	0.007	18.993	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	81	ILE	0	-0.019	-0.005	23.336	0.011	0.011	0.000	0.000	0.000	0.000
78	B	82	VAL	0	0.012	-0.002	24.717	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	83	ASP	-1	-0.868	-0.934	27.813	-0.042	-0.042	0.000	0.000	0.000	0.000
80	B	84	ASN	0	-0.033	-0.024	28.311	0.007	0.007	0.000	0.000	0.000	0.000
81	B	85	PRO	0	0.040	0.004	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	86	TYR	0	-0.012	0.011	23.824	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	87	LEU	0	0.036	0.008	23.602	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	88	ALA	0	0.025	0.013	22.557	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	89	PHE	0	0.034	0.009	17.417	-0.013	-0.013	0.000	0.000	0.000	0.000
86	B	90	ALA	0	-0.010	-0.010	18.938	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	91	ILE	0	-0.036	-0.006	19.436	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	92	LEU	0	0.006	0.000	15.995	-0.018	-0.018	0.000	0.000	0.000	0.000
89	B	93	THR	0	-0.053	-0.032	14.659	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	94	HIS	0	-0.011	-0.013	13.598	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	95	VAL	0	-0.046	-0.002	11.040	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	96	PHE	0	-0.033	-0.024	8.345	-0.091	-0.091	0.000	0.000	0.000	0.000
93	B	97	ASP	-1	-0.866	-0.914	9.689	0.082	0.082	0.000	0.000	0.000	0.000
94	B	98	LYS	1	0.893	0.949	8.151	-0.128	-0.128	0.000	0.000	0.000	0.000
95	B	99	LYS	1	0.902	0.952	10.251	0.131	0.131	0.000	0.000	0.000	0.000
96	B	100	ILE	0	-0.052	-0.032	11.711	0.013	0.013	0.000	0.000	0.000	0.000
97	B	101	SER	0	0.039	0.016	12.775	0.000	0.000	0.000	0.000	0.000	0.000
98	B	102	SER	0	-0.038	-0.014	15.120	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	103	THR	0	0.051	0.026	17.131	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	104	GLY	0	0.039	0.029	20.721	0.009	0.009	0.000	0.000	0.000	0.000
101	B	105	ILE	0	0.003	-0.005	23.998	0.005	0.005	0.000	0.000	0.000	0.000
102	B	106	GLU	-1	-0.850	-0.912	21.449	0.030	0.030	0.000	0.000	0.000	0.000
103	B	107	SER	0	-0.008	-0.017	25.786	0.001	0.001	0.000	0.000	0.000	0.000
104	B	108	THR	0	-0.056	-0.054	26.756	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	109	ALA	0	-0.022	0.012	28.469	0.001	0.001	0.000	0.000	0.000	0.000
106	B	110	ARG	1	0.845	0.911	30.354	-0.019	-0.019	0.000	0.000	0.000	0.000
107	B	111	ILE	0	0.064	0.029	30.167	0.001	0.001	0.000	0.000	0.000	0.000
108	B	112	HIS	0	0.039	0.047	34.659	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	113	PRO	0	0.002	-0.018	37.258	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	114	SER	0	-0.054	-0.020	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	115	ALA	0	0.007	0.026	35.060	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	116	VAL	0	-0.020	-0.017	34.123	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	117	ILE	0	-0.034	-0.026	28.833	0.001	0.001	0.000	0.000	0.000	0.000
114	B	118	SER	0	-0.028	-0.034	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	119	GLU	-1	-0.847	-0.923	26.682	-0.055	-0.055	0.000	0.000	0.000	0.000
116	B	120	THR	0	-0.055	-0.044	23.255	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	121	ALA	0	-0.030	0.010	22.817	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	122	TYR	0	-0.114	-0.057	20.248	0.007	0.007	0.000	0.000	0.000	0.000
119	B	123	ILE	0	-0.017	-0.015	22.722	0.006	0.006	0.000	0.000	0.000	0.000
120	B	124	GLY	0	0.046	0.011	22.983	0.003	0.003	0.000	0.000	0.000	0.000
121	B	125	HIS	0	0.051	0.040	22.305	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	126	TYR	0	-0.007	-0.018	25.587	0.001	0.001	0.000	0.000	0.000	0.000
123	B	127	VAL	0	0.001	0.037	26.574	0.001	0.001	0.000	0.000	0.000	0.000
124	B	128	VAL	0	-0.056	-0.029	29.457	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	129	ILE	0	0.004	-0.005	30.076	0.000	0.000	0.000	0.000	0.000	0.000
126	B	130	GLY	0	0.045	0.022	34.341	0.000	0.000	0.000	0.000	0.000	0.000
127	B	131	GLU	-1	-0.978	-1.025	37.831	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	132	ASN	0	-0.033	-0.019	40.062	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	133	CYS	0	-0.057	0.013	34.861	0.000	0.000	0.000	0.000	0.000	0.000
130	B	134	VAL	0	0.004	0.007	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	135	VAL	0	-0.010	-0.005	27.888	0.002	0.002	0.000	0.000	0.000	0.000
132	B	136	GLY	0	-0.012	-0.003	29.520	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	137	ASP	-1	-0.821	-0.900	26.240	-0.057	-0.057	0.000	0.000	0.000	0.000
134	B	138	ASN	0	-0.014	-0.014	21.604	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	139	THR	0	-0.030	-0.003	22.024	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	140	VAL	0	-0.034	-0.013	19.046	0.002	0.002	0.000	0.000	0.000	0.000
137	B	141	ILE	0	-0.002	-0.003	22.423	0.005	0.005	0.000	0.000	0.000	0.000
138	B	142	GLN	0	0.034	0.012	17.965	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	143	SER	0	0.005	-0.004	22.660	0.001	0.001	0.000	0.000	0.000	0.000
140	B	144	HIS	0	-0.062	-0.044	24.624	0.002	0.002	0.000	0.000	0.000	0.000
141	B	145	THR	0	-0.053	-0.012	26.762	0.000	0.000	0.000	0.000	0.000	0.000
142	B	146	LYS	1	0.946	0.976	29.094	-0.018	-0.018	0.000	0.000	0.000	0.000
143	B	147	LEU	0	-0.005	-0.002	30.397	0.000	0.000	0.000	0.000	0.000	0.000
144	B	148	ASP	-1	-0.818	-0.875	34.141	0.007	0.007	0.000	0.000	0.000	0.000
145	B	149	ASP	-1	-0.783	-0.900	37.792	0.000	0.000	0.000	0.000	0.000	0.000
146	B	150	ASN	0	-0.096	-0.065	40.119	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	151	VAL	0	-0.053	-0.014	34.230	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	152	GLU	-1	-0.944	-0.983	34.996	-0.018	-0.018	0.000	0.000	0.000	0.000
149	B	153	VAL	0	-0.016	-0.019	28.636	0.002	0.002	0.000	0.000	0.000	0.000
150	B	154	GLY	0	0.044	0.037	30.814	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	155	LYS	1	0.941	0.975	26.947	0.054	0.054	0.000	0.000	0.000	0.000
152	B	156	ASP	-1	-0.917	-0.973	22.660	-0.081	-0.081	0.000	0.000	0.000	0.000
153	B	157	CYS	0	-0.068	-0.003	23.786	0.003	0.003	0.000	0.000	0.000	0.000
154	B	158	PHE	0	-0.046	-0.030	19.048	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	159	ILE	0	0.014	0.006	23.052	0.004	0.004	0.000	0.000	0.000	0.000
156	B	160	ASP	-1	-0.832	-0.919	21.532	0.061	0.061	0.000	0.000	0.000	0.000
157	B	161	SER	0	-0.001	-0.020	23.552	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	162	TYR	0	-0.039	-0.036	25.449	0.002	0.002	0.000	0.000	0.000	0.000
159	B	163	VAL	0	-0.019	0.021	27.600	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	164	THR	0	-0.029	-0.010	30.209	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	165	ILE	0	0.025	0.028	30.609	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	166	THR	0	-0.020	-0.062	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	167	GLY	0	-0.005	0.002	38.425	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	168	SER	0	-0.007	0.005	40.248	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	169	SER	0	-0.018	-0.010	36.504	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	170	LYS	1	0.940	0.986	36.739	0.009	0.009	0.000	0.000	0.000	0.000
167	B	171	LEU	0	-0.031	-0.016	30.251	0.001	0.001	0.000	0.000	0.000	0.000
168	B	172	ARG	1	0.786	0.891	32.737	0.030	0.030	0.000	0.000	0.000	0.000
169	B	173	ASP	-1	-0.783	-0.879	28.877	-0.041	-0.041	0.000	0.000	0.000	0.000
170	B	174	ARG	1	0.848	0.913	24.970	0.055	0.055	0.000	0.000	0.000	0.000
171	B	175	VAL	0	0.003	0.010	26.510	0.003	0.003	0.000	0.000	0.000	0.000
172	B	176	ARG	1	0.925	0.954	18.930	0.020	0.020	0.000	0.000	0.000	0.000
173	B	177	ILE	0	0.028	0.020	25.401	0.003	0.003	0.000	0.000	0.000	0.000
174	B	178	HIS	0	-0.035	-0.022	22.353	0.005	0.005	0.000	0.000	0.000	0.000
175	B	179	SER	0	0.054	0.010	24.593	0.000	0.000	0.000	0.000	0.000	0.000
176	B	180	SER	0	-0.037	-0.034	26.485	0.000	0.000	0.000	0.000	0.000	0.000
177	B	181	THR	0	-0.019	0.007	29.406	0.000	0.000	0.000	0.000	0.000	0.000
178	B	182	VAL	0	-0.008	-0.012	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	183	ILE	0	-0.002	-0.008	32.491	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	184	GLY	0	0.061	0.015	35.722	0.000	0.000	0.000	0.000	0.000	0.000
181	B	185	GLY	0	0.012	0.008	39.249	0.000	0.000	0.000	0.000	0.000	0.000
182	B	186	GLU	-1	-0.864	-0.915	40.776	0.009	0.009	0.000	0.000	0.000	0.000
183	B	187	GLY	0	0.097	0.056	44.446	0.001	0.001	0.000	0.000	0.000	0.000
184	B	188	PHE	0	-0.027	-0.019	45.509	0.000	0.000	0.000	0.000	0.000	0.000
185	B	189	GLY	0	0.024	0.016	47.986	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	190	PHE	0	-0.018	-0.018	49.735	0.000	0.000	0.000	0.000	0.000	0.000
187	B	191	ALA	0	0.032	0.012	54.313	0.000	0.000	0.000	0.000	0.000	0.000
188	B	192	PRO	0	-0.010	0.012	57.997	0.000	0.000	0.000	0.000	0.000	0.000
189	B	193	TYR	0	0.035	0.006	60.340	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	194	GLN	0	0.003	0.006	62.977	0.000	0.000	0.000	0.000	0.000	0.000
191	B	195	GLY	0	-0.013	-0.002	63.342	0.000	0.000	0.000	0.000	0.000	0.000
192	B	196	LYS	1	0.902	0.965	60.484	-0.008	-0.008	0.000	0.000	0.000	0.000
193	B	197	TRP	0	0.057	0.001	56.012	0.000	0.000	0.000	0.000	0.000	0.000
194	B	198	HIS	0	-0.073	-0.042	57.322	0.000	0.000	0.000	0.000	0.000	0.000
195	B	199	ARG	1	0.872	0.916	49.321	-0.010	-0.010	0.000	0.000	0.000	0.000
196	B	200	ILE	0	0.000	0.009	52.881	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	201	ALA	0	0.011	0.014	50.765	0.001	0.001	0.000	0.000	0.000	0.000
198	B	202	GLN	0	-0.055	-0.039	47.009	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	203	LEU	0	-0.014	-0.010	47.650	0.000	0.000	0.000	0.000	0.000	0.000
200	B	204	GLY	0	0.012	0.030	47.018	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	205	SER	0	-0.002	-0.008	41.521	0.001	0.001	0.000	0.000	0.000	0.000
202	B	206	VAL	0	0.002	-0.013	37.474	0.001	0.001	0.000	0.000	0.000	0.000
203	B	207	LEU	0	-0.029	-0.014	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	208	ILE	0	-0.007	0.002	32.449	0.001	0.001	0.000	0.000	0.000	0.000
205	B	209	GLY	0	0.034	0.009	34.826	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	210	ASN	0	0.021	-0.020	31.122	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	211	ASP	-1	-0.828	-0.917	27.999	-0.042	-0.042	0.000	0.000	0.000	0.000
208	B	212	VAL	0	-0.021	0.023	29.023	0.003	0.003	0.000	0.000	0.000	0.000
209	B	213	ARG	1	0.805	0.931	24.340	-0.017	-0.017	0.000	0.000	0.000	0.000
210	B	214	ILE	0	0.010	-0.016	27.750	0.002	0.002	0.000	0.000	0.000	0.000
211	B	215	GLY	0	0.043	-0.001	27.015	0.002	0.002	0.000	0.000	0.000	0.000
212	B	216	SER	0	-0.025	-0.019	26.315	0.001	0.001	0.000	0.000	0.000	0.000
213	B	217	ASN	0	-0.038	-0.012	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	218	CYS	0	-0.029	0.014	31.671	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	219	SER	0	0.012	0.009	33.570	0.001	0.001	0.000	0.000	0.000	0.000
216	B	220	ILE	0	0.008	0.009	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.818	-0.913	37.746	0.011	0.011	0.000	0.000	0.000	0.000
218	B	222	ARG	1	0.849	0.941	41.117	-0.008	-0.008	0.000	0.000	0.000	0.000
219	B	223	GLY	0	-0.018	-0.001	42.720	0.001	0.001	0.000	0.000	0.000	0.000
220	B	224	ALA	0	-0.008	-0.011	45.936	0.000	0.000	0.000	0.000	0.000	0.000
221	B	225	LEU	0	0.000	-0.004	49.328	0.000	0.000	0.000	0.000	0.000	0.000
222	B	226	ASP	-1	-0.871	-0.928	48.227	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	227	ASN	0	-0.022	-0.024	43.218	0.001	0.001	0.000	0.000	0.000	0.000
224	B	228	THR	0	-0.043	-0.045	40.242	0.000	0.000	0.000	0.000	0.000	0.000
225	B	229	ILE	0	-0.012	0.000	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	230	LEU	0	-0.029	-0.017	34.675	0.001	0.001	0.000	0.000	0.000	0.000
227	B	231	GLU	-1	-0.791	-0.899	36.665	-0.015	-0.015	0.000	0.000	0.000	0.000
228	B	232	ASP	-1	-0.810	-0.913	34.122	-0.025	-0.025	0.000	0.000	0.000	0.000
229	B	233	GLY	0	0.004	-0.005	31.112	0.001	0.001	0.000	0.000	0.000	0.000
230	B	234	VAL	0	-0.038	0.009	32.187	0.002	0.002	0.000	0.000	0.000	0.000
231	B	235	ILE	0	-0.023	-0.006	28.522	0.000	0.000	0.000	0.000	0.000	0.000
232	B	236	ILE	0	0.031	0.013	30.382	0.002	0.002	0.000	0.000	0.000	0.000
233	B	237	ASP	-1	-0.809	-0.924	28.297	0.030	0.030	0.000	0.000	0.000	0.000
234	B	238	ASN	0	0.029	0.006	26.253	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	239	LEU	0	-0.060	-0.033	30.340	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	240	VAL	0	-0.022	-0.002	33.588	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	241	GLN	0	-0.019	-0.005	35.686	0.001	0.001	0.000	0.000	0.000	0.000
238	B	242	ILE	0	-0.022	-0.017	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	243	ALA	0	0.015	0.025	39.935	0.000	0.000	0.000	0.000	0.000	0.000
240	B	244	HIS	0	0.007	-0.008	43.275	0.000	0.000	0.000	0.000	0.000	0.000
241	B	245	ASN	0	-0.011	-0.003	44.844	0.001	0.001	0.000	0.000	0.000	0.000
242	B	246	VAL	0	-0.014	0.023	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	247	HIS	0	-0.032	-0.019	42.541	0.000	0.000	0.000	0.000	0.000	0.000
244	B	248	ILE	0	-0.037	-0.014	37.668	0.001	0.001	0.000	0.000	0.000	0.000
245	B	249	GLY	0	-0.018	-0.011	39.598	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	250	SER	0	0.015	-0.016	37.060	0.001	0.001	0.000	0.000	0.000	0.000
247	B	251	ASN	0	-0.045	-0.036	33.069	0.001	0.001	0.000	0.000	0.000	0.000
248	B	252	THR	0	-0.010	0.028	35.167	0.001	0.001	0.000	0.000	0.000	0.000
249	B	253	ALA	0	-0.009	0.002	32.969	0.000	0.000	0.000	0.000	0.000	0.000
250	B	254	ILE	0	-0.015	-0.021	33.766	0.001	0.001	0.000	0.000	0.000	0.000
251	B	255	ALA	0	0.021	0.017	32.803	0.002	0.002	0.000	0.000	0.000	0.000
252	B	256	ALA	0	0.057	0.030	31.342	0.000	0.000	0.000	0.000	0.000	0.000
253	B	257	LYS	1	0.927	0.957	33.328	-0.030	-0.030	0.000	0.000	0.000	0.000
254	B	258	CYS	0	-0.041	0.009	36.444	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	259	GLY	0	0.006	-0.004	38.478	0.001	0.001	0.000	0.000	0.000	0.000
256	B	260	ILE	0	-0.024	-0.016	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	261	ALA	0	0.009	-0.003	43.117	0.000	0.000	0.000	0.000	0.000	0.000
258	B	262	GLY	0	0.036	0.004	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	263	SER	0	-0.046	-0.036	47.593	0.000	0.000	0.000	0.000	0.000	0.000
260	B	264	THR	0	0.004	0.020	45.602	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	265	LYS	1	0.972	0.999	45.487	0.005	0.005	0.000	0.000	0.000	0.000
262	B	266	ILE	0	-0.003	-0.018	41.522	0.001	0.001	0.000	0.000	0.000	0.000
263	B	267	GLY	0	0.016	0.015	42.985	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	268	LYS	1	0.949	0.972	40.398	0.016	0.016	0.000	0.000	0.000	0.000
265	B	269	ASN	0	-0.040	-0.018	38.005	0.000	0.000	0.000	0.000	0.000	0.000
266	B	270	CYS	0	-0.024	0.017	39.096	0.001	0.001	0.000	0.000	0.000	0.000
267	B	271	ILE	0	0.028	0.009	35.783	0.000	0.000	0.000	0.000	0.000	0.000
268	B	272	LEU	0	0.000	-0.006	37.317	0.001	0.001	0.000	0.000	0.000	0.000
269	B	273	ALA	0	0.024	0.005	36.444	0.001	0.001	0.000	0.000	0.000	0.000
270	B	274	GLY	0	0.027	0.008	36.127	0.000	0.000	0.000	0.000	0.000	0.000
271	B	275	ALA	0	-0.058	-0.048	36.701	0.000	0.000	0.000	0.000	0.000	0.000
272	B	276	CYS	0	-0.038	0.002	39.156	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	277	GLY	0	0.011	0.011	41.499	0.001	0.001	0.000	0.000	0.000	0.000
274	B	278	VAL	0	0.018	0.003	43.765	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	279	ALA	0	0.000	-0.002	46.213	0.000	0.000	0.000	0.000	0.000	0.000
276	B	280	GLY	0	0.039	0.015	48.742	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	281	HIS	0	-0.028	-0.014	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	282	LEU	0	-0.089	-0.018	49.566	0.000	0.000	0.000	0.000	0.000	0.000
279	B	283	SER	0	-0.010	-0.010	49.219	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	284	ILE	0	-0.009	-0.013	44.882	0.001	0.001	0.000	0.000	0.000	0.000
281	B	285	ALA	0	-0.008	-0.010	46.520	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	286	ASP	-1	-0.821	-0.923	44.157	-0.010	-0.010	0.000	0.000	0.000	0.000
283	B	287	ASN	0	-0.055	-0.037	41.789	0.001	0.001	0.000	0.000	0.000	0.000
284	B	288	VAL	0	-0.004	0.016	43.342	0.001	0.001	0.000	0.000	0.000	0.000
285	B	289	THR	0	-0.028	-0.020	40.101	0.000	0.000	0.000	0.000	0.000	0.000
286	B	290	LEU	0	-0.006	-0.002	41.058	0.001	0.001	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.082	0.058	40.440	0.001	0.001	0.000	0.000	0.000	0.000
288	B	292	GLY	0	-0.016	-0.011	39.966	0.000	0.000	0.000	0.000	0.000	0.000
289	B	293	MET	0	-0.049	-0.033	40.530	0.000	0.000	0.000	0.000	0.000	0.000
290	B	294	SER	0	-0.002	0.002	42.866	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	295	MET	0	-0.024	0.001	44.734	0.000	0.000	0.000	0.000	0.000	0.000
292	B	296	VAL	0	0.003	0.001	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	297	THR	0	-0.027	-0.036	49.055	0.000	0.000	0.000	0.000	0.000	0.000
294	B	298	LYS	1	0.989	0.984	52.275	-0.004	-0.004	0.000	0.000	0.000	0.000
295	B	299	ASN	0	0.031	0.014	51.768	0.000	0.000	0.000	0.000	0.000	0.000
296	B	300	ILE	0	0.007	0.030	47.555	0.000	0.000	0.000	0.000	0.000	0.000
297	B	301	SER	0	0.010	-0.012	50.423	0.000	0.000	0.000	0.000	0.000	0.000
298	B	302	GLU	-1	-0.943	-0.962	51.353	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	303	ALA	0	0.027	0.027	46.720	0.001	0.001	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.032	0.018	46.332	0.000	0.000	0.000	0.000	0.000	0.000
301	B	305	THR	0	-0.031	-0.011	43.625	0.000	0.000	0.000	0.000	0.000	0.000
302	B	306	TYR	0	-0.038	-0.027	45.451	0.001	0.001	0.000	0.000	0.000	0.000
303	B	307	SER	0	0.003	-0.036	45.211	0.000	0.000	0.000	0.000	0.000	0.000
304	B	308	SER	0	0.012	0.016	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	309	GLY	0	0.014	0.015	46.987	0.001	0.001	0.000	0.000	0.000	0.000
306	B	310	THR	0	-0.047	-0.032	48.655	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	311	GLY	0	0.033	0.027	46.144	0.000	0.000	0.000	0.000	0.000	0.000
308	B	312	LEU	0	0.006	0.000	43.234	0.000	0.000	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.018	-0.008	46.810	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	314	GLU	-1	-0.789	-0.905	49.156	0.021	0.021	0.000	0.000	0.000	0.000
311	B	315	ASN	0	0.053	0.019	50.253	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	316	ASN	0	0.022	-0.001	51.878	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	317	HIS	0	0.043	0.034	53.176	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	318	TRP	0	0.053	0.026	51.809	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	319	LYS	1	0.955	0.976	53.979	-0.020	-0.020	0.000	0.000	0.000	0.000
316	B	320	LYS	1	0.894	0.948	56.770	-0.014	-0.014	0.000	0.000	0.000	0.000
317	B	321	THR	0	-0.049	-0.036	55.742	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	322	ILE	0	0.017	0.001	55.034	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	323	VAL	0	-0.011	0.010	58.009	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.875	0.907	60.922	-0.011	-0.011	0.000	0.000	0.000	0.000
321	B	325	LEU	0	0.022	0.008	56.384	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	326	ARG	1	0.904	0.965	59.875	-0.012	-0.012	0.000	0.000	0.000	0.000
323	B	327	GLN	0	0.083	0.057	62.796	0.000	0.000	0.000	0.000	0.000	0.000
324	B	328	LEU	0	-0.010	-0.008	60.998	0.000	0.000	0.000	0.000	0.000	0.000
325	B	329	ALA	0	-0.038	-0.017	64.801	0.000	0.000	0.000	0.000	0.000	0.000
326	B	330	ASP	-1	-0.895	-0.929	66.531	0.008	0.008	0.000	0.000	0.000	0.000
327	B	331	VAL	0	-0.044	-0.017	67.805	0.000	0.000	0.000	0.000	0.000	0.000
328	B	332	PRO	0	0.016	0.020	68.642	0.000	0.000	0.000	0.000	0.000	0.000
329	B	333	LEU	0	-0.009	-0.025	65.468	0.000	0.000	0.000	0.000	0.000	0.000
330	B	334	THR	0	0.066	0.024	67.900	0.000	0.000	0.000	0.000	0.000	0.000
331	B	335	GLN	0	0.014	-0.001	69.870	0.000	0.000	0.000	0.000	0.000	0.000
332	B	336	ILE	0	-0.001	0.004	71.227	0.000	0.000	0.000	0.000	0.000	0.000
333	B	337	THR	0	0.028	0.008	69.783	0.000	0.000	0.000	0.000	0.000	0.000
334	B	338	LYS	1	0.885	0.952	71.711	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	339	ARG	1	0.923	0.964	74.966	-0.004	-0.004	0.000	0.000	0.000	0.000
336	B	340	LEU	0	0.013	0.005	73.083	0.000	0.000	0.000	0.000	0.000	0.000
337	B	341	ASP	-1	-0.818	-0.899	74.098	0.002	0.002	0.000	0.000	0.000	0.000
338	B	342	HIS	0	-0.027	-0.008	77.029	0.000	0.000	0.000	0.000	0.000	0.000
339	B	343	ILE	0	-0.040	-0.026	79.854	0.000	0.000	0.000	0.000	0.000	0.000
340	B	344	GLN	0	0.010	-0.006	76.988	0.000	0.000	0.000	0.000	0.000	0.000
341	B	345	ALA	0	0.032	0.037	80.327	0.000	0.000	0.000	0.000	0.000	0.000
342	B	346	GLN	0	-0.057	-0.034	82.288	0.000	0.000	0.000	0.000	0.000	0.000
343	B	347	ILE	0	-0.026	-0.006	82.137	0.000	0.000	0.000	0.000	0.000	0.000
344	B	348	GLU	-1	-0.910	-0.966	79.797	0.001	0.001	0.000	0.000	0.000	0.000
345	B	349	SER	0	0.004	-0.004	84.288	0.000	0.000	0.000	0.000	0.000	0.000
346	B	350	LEU	0	-0.023	-0.001	87.445	0.000	0.000	0.000	0.000	0.000	0.000
347	B	351	GLU	-1	-0.910	-0.940	86.086	0.002	0.002	0.000	0.000	0.000	0.000
348	B	352	SER	0	-0.034	-0.023	87.677	0.000	0.000	0.000	0.000	0.000	0.000
349	B	353	THR	0	-0.065	-0.058	89.610	0.000	0.000	0.000	0.000	0.000	0.000
350	B	354	PHE	0	-0.108	-0.055	92.429	0.000	0.000	0.000	0.000	0.000	0.000
351	B	355	ASN	0	-0.048	-0.021	91.352	0.000	0.000	0.000	0.000	0.000	0.000
352	B	356	NME	0	-0.016	0.016	91.768	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:ACE )