FMO DATABASE

FMODB ID: Q89RY

Calculation Name: 2NTX-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NTX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LV40

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	323
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4527911.344482
FMO2-HF: Nuclear repulsion	4400503.21781
FMO2-HF: Total energy	-127408.126673
FMO2-MP2: Total energy	-127776.428364

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
0.578	2.434	0.134	-0.765	-1.224	-0.002

Interaction energy analysis for fragmet #1(A:3:ACE )

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 : 0.000

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	5	GLU	-1	-0.826	-0.890	3.826	0.008	1.057	-0.006	-0.463	-0.579	-0.001
4	A	6	ARG	1	0.801	0.860	3.367	-0.220	0.112	0.042	-0.101	-0.272	0.000
5	A	7	GLN	0	-0.006	0.009	3.347	0.328	0.803	0.098	-0.201	-0.373	-0.001
6	A	8	GLN	0	0.060	0.020	6.101	0.131	0.131	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.006	0.007	8.578	0.166	0.166	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.868	-0.903	8.656	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	11	MET	0	-0.018	-0.004	10.469	0.109	0.109	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.841	-0.949	12.424	-0.304	-0.304	0.000	0.000	0.000	0.000
11	A	13	MET	0	-0.070	0.001	13.718	0.058	0.058	0.000	0.000	0.000	0.000
12	A	14	MET	0	0.007	0.003	14.980	0.020	0.020	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.900	0.942	15.475	0.370	0.370	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.869	-0.932	18.028	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.767	0.858	18.884	0.091	0.091	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.031	0.003	20.214	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.000	0.017	22.441	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.924	0.956	23.108	0.083	0.083	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.013	0.000	24.859	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.032	-0.012	25.459	0.005	0.005	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.041	-0.020	27.085	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.010	0.028	30.154	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.894	-0.955	30.132	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.773	-0.870	31.164	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.017	-0.017	25.848	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.098	-0.050	30.405	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.020	0.010	31.611	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.035	-0.014	32.538	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.026	0.014	34.613	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.764	0.881	36.035	0.049	0.049	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.008	0.007	35.100	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.034	-0.009	34.262	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.018	-0.004	35.070	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.083	0.015	32.069	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.023	0.012	32.540	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.059	0.021	34.372	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.015	0.023	30.509	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.011	-0.010	27.882	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.008	0.003	30.651	0.004	0.004	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.050	0.005	32.261	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.029	-0.011	26.787	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.003	0.000	27.731	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.039	-0.018	29.247	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.017	0.005	28.339	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.053	-0.013	22.779	0.004	0.004	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.009	0.002	26.400	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.057	0.036	28.822	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.063	-0.012	24.559	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.089	-0.054	21.866	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	PHE	0	-0.025	-0.029	25.605	0.007	0.007	0.000	0.000	0.000	0.000
51	A	53	GLY	0	-0.015	0.019	29.012	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.907	-0.974	30.849	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.034	0.001	31.541	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	THR	0	0.009	-0.010	34.647	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.894	0.944	34.898	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.032	0.026	34.458	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.043	-0.037	30.363	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.036	0.018	27.624	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.043	0.047	24.077	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.003	0.003	21.307	0.004	0.004	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.064	0.018	19.052	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.879	-0.943	16.509	0.110	0.110	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.898	0.942	17.531	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.004	-0.004	20.645	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.015	-0.004	16.304	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.761	0.863	17.626	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	69	TRP	0	0.028	-0.005	18.470	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	70	LYS	1	1.023	1.010	18.857	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.894	0.942	13.022	0.056	0.056	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.741	-0.849	18.926	-0.059	-0.059	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.032	0.028	20.764	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.957	-0.986	20.557	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	75	TRP	0	0.009	-0.019	15.238	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.012	0.007	21.991	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.013	0.005	25.438	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.004	0.040	23.682	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.022	0.010	25.827	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.036	-0.061	28.467	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.919	-0.940	26.480	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	82	HIS	0	-0.094	-0.050	25.937	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.065	-0.012	31.337	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.020	-0.016	34.609	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.826	-0.904	37.076	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.013	-0.024	39.885	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.030	-0.019	42.346	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.049	0.017	44.749	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.028	-0.004	43.926	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	NME	0	-0.069	0.049	47.122	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	ACE	0	-0.032	-0.030	50.322	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.772	-0.966	49.958	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	101	ILE	0	-0.121	-0.052	43.968	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	102	MET	0	0.018	0.009	45.175	0.001	0.001	0.000	0.000	0.000	0.000
93	A	103	VAL	0	-0.013	0.004	40.424	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.032	-0.009	35.964	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	ARG	1	0.910	0.954	37.535	0.026	0.026	0.000	0.000	0.000	0.000
96	A	106	GLN	0	0.031	0.007	32.083	0.002	0.002	0.000	0.000	0.000	0.000
97	A	107	ARG	1	0.801	0.862	36.344	0.034	0.034	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.022	-0.006	38.519	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.810	-0.867	39.784	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.027	-0.022	34.324	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.040	-0.010	35.597	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	MET	0	0.004	-0.010	36.026	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	ASN	0	0.024	0.006	36.981	0.003	0.003	0.000	0.000	0.000	0.000
104	A	114	ILE	0	0.032	0.028	30.670	0.002	0.002	0.000	0.000	0.000	0.000
105	A	115	PRO	0	-0.007	-0.005	31.830	0.002	0.002	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.018	0.002	32.905	0.004	0.004	0.000	0.000	0.000	0.000
107	A	117	LEU	0	0.015	-0.001	33.031	0.003	0.003	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.953	0.977	24.385	0.035	0.035	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.931	0.974	29.919	0.000	0.000	0.000	0.000	0.000	0.000
110	A	120	LEU	0	-0.004	-0.002	32.319	0.004	0.004	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.794	-0.850	27.705	0.003	0.003	0.000	0.000	0.000	0.000
112	A	122	ALA	0	0.024	0.004	28.341	0.004	0.004	0.000	0.000	0.000	0.000
113	A	123	MET	0	-0.001	0.018	29.294	0.004	0.004	0.000	0.000	0.000	0.000
114	A	124	LEU	0	0.004	0.011	31.023	0.003	0.003	0.000	0.000	0.000	0.000
115	A	125	ILE	0	-0.008	-0.015	25.231	0.004	0.004	0.000	0.000	0.000	0.000
116	A	126	ASP	-1	-0.888	-0.941	28.370	0.037	0.037	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.078	-0.049	29.928	0.003	0.003	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.036	-0.024	29.282	0.002	0.002	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.824	-0.905	26.165	0.069	0.069	0.000	0.000	0.000	0.000
120	A	130	ASN	0	-0.069	-0.042	28.607	0.008	0.008	0.000	0.000	0.000	0.000
121	A	131	PHE	0	-0.006	0.003	30.883	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.872	0.952	26.813	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	133	GLY	0	-0.018	0.000	29.293	0.005	0.005	0.000	0.000	0.000	0.000
124	A	134	HIS	0	-0.012	-0.015	32.364	0.003	0.003	0.000	0.000	0.000	0.000
125	A	135	ASN	0	-0.010	-0.012	32.820	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.779	-0.843	36.661	0.035	0.035	0.000	0.000	0.000	0.000
127	A	137	PHE	0	-0.004	0.002	36.330	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	138	TRP	0	-0.038	-0.016	38.807	0.002	0.002	0.000	0.000	0.000	0.000
129	A	139	TYR	0	0.042	0.024	37.078	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.047	-0.018	40.521	0.002	0.002	0.000	0.000	0.000	0.000
131	A	141	NME	0	0.020	0.013	42.606	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	160	ACE	0	0.004	-0.007	45.229	0.000	0.000	0.000	0.000	0.000	0.000
133	A	161	LEU	0	0.010	-0.013	41.233	0.000	0.000	0.000	0.000	0.000	0.000
134	A	162	PRO	0	-0.036	0.007	39.458	0.000	0.000	0.000	0.000	0.000	0.000
135	A	163	PRO	0	0.044	0.021	42.739	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	VAL	0	0.007	0.011	41.280	0.002	0.002	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.883	0.950	43.267	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	166	VAL	0	0.053	0.028	43.467	0.002	0.002	0.000	0.000	0.000	0.000
139	A	167	PRO	0	0.014	-0.011	43.892	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	168	PRO	0	-0.002	-0.004	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	169	GLY	0	0.009	0.008	49.922	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	170	GLY	0	0.018	0.012	48.698	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	171	LEU	0	-0.072	-0.040	42.640	0.002	0.002	0.000	0.000	0.000	0.000
144	A	172	SER	0	-0.035	-0.042	42.678	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.774	-0.896	44.891	0.023	0.023	0.000	0.000	0.000	0.000
146	A	174	PRO	0	-0.015	-0.026	41.549	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	175	SER	0	0.007	-0.004	40.320	0.001	0.001	0.000	0.000	0.000	0.000
148	A	176	ARG	1	0.813	0.912	41.373	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	177	ARG	1	0.867	0.911	43.357	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	178	MET	0	-0.007	0.024	35.437	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	179	LEU	0	0.049	0.015	38.605	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	180	TYR	0	-0.004	-0.009	40.622	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	181	PHE	0	0.001	0.009	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	182	GLN	0	0.005	-0.014	34.288	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	183	LYS	1	0.990	0.998	38.311	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	184	ASP	-1	-0.961	-0.943	41.058	0.012	0.012	0.000	0.000	0.000	0.000
157	A	185	SER	0	0.035	0.011	36.783	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	186	VAL	0	-0.007	-0.009	35.752	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	187	THR	0	-0.027	-0.053	38.303	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	188	GLN	0	-0.082	-0.037	39.919	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	189	VAL	0	0.005	0.000	35.068	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	190	GLN	0	-0.060	-0.044	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	191	LYS	1	0.962	0.981	40.267	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	192	ALA	0	-0.005	-0.002	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	193	ALA	0	0.008	0.008	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	194	MET	0	0.000	0.011	39.172	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	195	ALA	0	-0.034	-0.013	42.354	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	196	ILE	0	-0.002	-0.004	37.923	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	197	ASN	0	-0.053	-0.027	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	198	ALA	0	-0.012	-0.015	41.137	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	199	GLN	0	-0.010	0.005	43.652	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	200	VAL	0	0.037	0.033	39.588	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	201	LEU	0	0.033	0.003	42.588	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	202	SER	0	-0.156	-0.071	44.480	0.000	0.000	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.911	-0.957	44.503	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	204	MET	0	-0.080	-0.007	40.908	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	205	GLU	-1	-0.932	-0.970	45.308	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	206	ILE	0	-0.062	-0.045	47.306	0.000	0.000	0.000	0.000	0.000	0.000
179	A	207	PRO	0	0.013	0.014	47.127	0.000	0.000	0.000	0.000	0.000	0.000
180	A	208	GLU	-1	-0.838	-0.933	49.778	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	209	SER	0	-0.031	-0.013	49.289	0.001	0.001	0.000	0.000	0.000	0.000
182	A	210	TYR	0	0.019	0.006	50.783	0.001	0.001	0.000	0.000	0.000	0.000
183	A	211	ILE	0	-0.012	-0.001	52.629	0.001	0.001	0.000	0.000	0.000	0.000
184	A	212	ASP	-1	-0.893	-0.949	55.731	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	213	SER	0	-0.137	-0.069	54.849	0.001	0.001	0.000	0.000	0.000	0.000
186	A	214	LEU	0	-0.034	-0.005	56.178	0.001	0.001	0.000	0.000	0.000	0.000
187	A	215	PRO	0	-0.014	-0.006	58.806	0.000	0.000	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.939	0.967	62.221	0.007	0.007	0.000	0.000	0.000	0.000
189	A	217	ASN	0	-0.065	-0.034	64.910	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	GLY	0	0.127	0.072	63.328	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.927	0.965	64.352	0.006	0.006	0.000	0.000	0.000	0.000
192	A	220	ALA	0	-0.059	-0.034	65.230	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	SER	0	0.038	0.008	60.208	0.000	0.000	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.025	0.000	61.019	0.000	0.000	0.000	0.000	0.000	0.000
195	A	223	GLY	0	0.026	0.021	63.169	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	ASP	-1	-0.896	-0.979	66.071	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	225	SER	0	-0.057	-0.025	68.306	0.000	0.000	0.000	0.000	0.000	0.000
198	A	226	ILE	0	0.084	0.036	61.993	0.000	0.000	0.000	0.000	0.000	0.000
199	A	227	TYR	0	0.038	0.009	66.015	0.000	0.000	0.000	0.000	0.000	0.000
200	A	228	LYS	1	0.979	0.994	67.370	0.002	0.002	0.000	0.000	0.000	0.000
201	A	229	SER	0	0.031	0.015	67.060	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	ILE	0	-0.013	0.004	62.165	0.000	0.000	0.000	0.000	0.000	0.000
203	A	231	THR	0	-0.114	-0.065	66.538	0.000	0.000	0.000	0.000	0.000	0.000
204	A	232	GLU	-1	-0.911	-0.935	69.541	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	233	GLU	-1	-0.957	-0.963	71.064	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	234	TRP	0	-0.038	-0.018	71.549	0.000	0.000	0.000	0.000	0.000	0.000
207	A	235	PHE	0	-0.004	-0.020	63.010	0.000	0.000	0.000	0.000	0.000	0.000
208	A	236	ASP	-1	-0.811	-0.915	64.285	0.000	0.000	0.000	0.000	0.000	0.000
209	A	237	PRO	0	-0.003	0.000	60.301	0.000	0.000	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.833	-0.918	59.328	0.001	0.001	0.000	0.000	0.000	0.000
211	A	239	GLN	0	0.013	0.005	62.156	0.000	0.000	0.000	0.000	0.000	0.000
212	A	240	PHE	0	-0.080	-0.044	60.699	0.000	0.000	0.000	0.000	0.000	0.000
213	A	241	LEU	0	-0.001	-0.015	57.667	0.000	0.000	0.000	0.000	0.000	0.000
214	A	242	ALA	0	0.007	0.015	61.649	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	MET	0	-0.069	-0.019	63.544	0.000	0.000	0.000	0.000	0.000	0.000
216	A	244	LEU	0	-0.046	-0.020	61.174	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	ASP	-1	-0.809	-0.857	60.554	0.001	0.001	0.000	0.000	0.000	0.000
218	A	246	MET	0	-0.014	-0.004	56.098	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	247	SER	0	-0.072	-0.079	56.137	0.000	0.000	0.000	0.000	0.000	0.000
220	A	248	THR	0	-0.018	-0.022	53.819	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	GLU	-1	-0.833	-0.933	46.372	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	250	HIS	0	0.014	-0.002	51.298	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	251	LYS	1	0.871	0.947	52.815	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	VAL	0	0.035	0.027	52.496	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	LEU	0	0.013	0.007	48.458	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	ASP	-1	-0.892	-0.934	52.096	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	255	LEU	0	0.013	0.005	55.227	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.925	0.965	47.787	0.006	0.006	0.000	0.000	0.000	0.000
229	A	257	ASN	0	0.059	0.028	50.938	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	258	ARG	1	0.864	0.940	54.048	0.005	0.005	0.000	0.000	0.000	0.000
231	A	259	ILE	0	-0.010	-0.005	56.496	0.000	0.000	0.000	0.000	0.000	0.000
232	A	260	GLU	-1	-0.844	-0.917	50.595	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	261	ALA	0	0.016	0.018	54.988	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	262	SER	0	-0.032	-0.024	56.882	0.000	0.000	0.000	0.000	0.000	0.000
235	A	263	VAL	0	0.030	0.030	56.328	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	VAL	0	-0.015	0.003	54.102	0.000	0.000	0.000	0.000	0.000	0.000
237	A	265	ILE	0	-0.022	-0.025	57.283	0.000	0.000	0.000	0.000	0.000	0.000
238	A	266	TRP	0	-0.063	-0.062	60.788	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	LYS	1	1.018	1.013	54.891	0.010	0.010	0.000	0.000	0.000	0.000
240	A	268	ARG	1	0.885	0.968	54.648	0.013	0.013	0.000	0.000	0.000	0.000
241	A	269	LYS	1	0.827	0.945	61.119	0.010	0.010	0.000	0.000	0.000	0.000
242	A	270	NME	0	0.016	0.011	64.827	0.000	0.000	0.000	0.000	0.000	0.000
243	A	283	ACE	0	0.000	-0.012	72.738	0.000	0.000	0.000	0.000	0.000	0.000
244	A	284	SER	0	-0.009	-0.020	71.597	0.000	0.000	0.000	0.000	0.000	0.000
245	A	285	LEU	0	0.028	0.020	66.964	0.000	0.000	0.000	0.000	0.000	0.000
246	A	286	GLU	-1	-0.861	-0.935	68.527	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	287	LYS	1	0.910	0.960	68.890	0.005	0.005	0.000	0.000	0.000	0.000
248	A	288	ARG	1	0.941	0.971	65.466	0.008	0.008	0.000	0.000	0.000	0.000
249	A	289	GLU	-1	-0.851	-0.923	63.331	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	290	LEU	0	-0.019	0.006	63.939	0.000	0.000	0.000	0.000	0.000	0.000
251	A	291	PHE	0	-0.038	-0.038	64.591	0.000	0.000	0.000	0.000	0.000	0.000
252	A	292	GLU	-1	-0.893	-0.958	60.582	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	293	GLU	-1	-0.857	-0.916	59.963	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	294	ARG	1	0.814	0.886	60.146	0.004	0.004	0.000	0.000	0.000	0.000
255	A	295	ALA	0	-0.023	-0.023	58.863	0.000	0.000	0.000	0.000	0.000	0.000
256	A	296	GLU	-1	-0.901	-0.965	55.161	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	297	THR	0	-0.009	0.002	55.609	0.000	0.000	0.000	0.000	0.000	0.000
258	A	298	ILE	0	-0.040	-0.019	56.848	0.001	0.001	0.000	0.000	0.000	0.000
259	A	299	LEU	0	-0.031	-0.019	52.822	0.000	0.000	0.000	0.000	0.000	0.000
260	A	300	VAL	0	-0.004	-0.004	51.863	0.000	0.000	0.000	0.000	0.000	0.000
261	A	301	LEU	0	0.025	0.014	52.353	0.001	0.001	0.000	0.000	0.000	0.000
262	A	302	LEU	0	-0.044	-0.028	52.281	0.001	0.001	0.000	0.000	0.000	0.000
263	A	303	LYS	1	0.945	0.977	45.822	0.007	0.007	0.000	0.000	0.000	0.000
264	A	304	GLN	0	-0.034	-0.010	48.225	0.001	0.001	0.000	0.000	0.000	0.000
265	A	305	LYS	1	0.842	0.923	50.015	0.000	0.000	0.000	0.000	0.000	0.000
266	A	306	PHE	0	-0.026	-0.023	49.347	0.001	0.001	0.000	0.000	0.000	0.000
267	A	307	PRO	0	0.008	0.002	44.564	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	308	GLY	0	0.044	0.029	43.340	0.000	0.000	0.000	0.000	0.000	0.000
269	A	309	LEU	0	-0.092	-0.030	44.346	0.000	0.000	0.000	0.000	0.000	0.000
270	A	310	PRO	0	0.023	0.016	43.691	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	311	GLN	0	-0.013	-0.018	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	312	SER	0	-0.071	-0.036	44.576	0.000	0.000	0.000	0.000	0.000	0.000
273	A	313	SER	0	0.013	-0.017	46.774	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	314	LEU	0	-0.027	-0.012	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	315	ASP	-1	-0.835	-0.919	43.957	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	316	ILE	0	0.025	0.008	42.867	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	317	SER	0	-0.014	-0.013	43.551	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	318	LYS	1	0.876	0.929	44.547	0.014	0.014	0.000	0.000	0.000	0.000
279	A	319	ILE	0	-0.036	-0.011	38.657	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	320	GLN	0	-0.037	-0.022	40.259	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	321	PHE	0	-0.025	0.002	41.680	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	322	ASN	0	0.035	0.022	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	323	LYS	1	0.874	0.924	39.311	0.030	0.030	0.000	0.000	0.000	0.000
284	A	324	ASP	-1	-0.781	-0.871	38.431	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	325	VAL	0	0.031	-0.004	32.346	0.001	0.001	0.000	0.000	0.000	0.000
286	A	326	GLY	0	0.023	0.010	34.450	0.000	0.000	0.000	0.000	0.000	0.000
287	A	327	GLN	0	0.040	0.001	35.803	0.001	0.001	0.000	0.000	0.000	0.000
288	A	328	ALA	0	-0.010	0.013	35.088	0.002	0.002	0.000	0.000	0.000	0.000
289	A	329	VAL	0	-0.015	0.000	30.771	0.002	0.002	0.000	0.000	0.000	0.000
290	A	330	LEU	0	-0.004	-0.012	33.261	0.003	0.003	0.000	0.000	0.000	0.000
291	A	331	GLU	-1	-0.719	-0.849	35.813	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	332	SER	0	-0.008	-0.014	33.171	0.004	0.004	0.000	0.000	0.000	0.000
293	A	333	TYR	0	-0.044	-0.068	28.373	0.002	0.002	0.000	0.000	0.000	0.000
294	A	334	SER	0	-0.019	-0.018	32.896	0.004	0.004	0.000	0.000	0.000	0.000
295	A	335	ARG	1	0.866	0.931	35.278	0.020	0.020	0.000	0.000	0.000	0.000
296	A	336	ILE	0	-0.025	-0.018	30.646	0.003	0.003	0.000	0.000	0.000	0.000
297	A	337	LEU	0	-0.029	-0.010	30.563	0.004	0.004	0.000	0.000	0.000	0.000
298	A	338	GLU	-1	-0.824	-0.899	34.241	0.002	0.002	0.000	0.000	0.000	0.000
299	A	339	SER	0	0.041	0.035	36.288	0.002	0.002	0.000	0.000	0.000	0.000
300	A	340	LEU	0	-0.017	-0.009	30.882	0.002	0.002	0.000	0.000	0.000	0.000
301	A	341	ALA	0	-0.011	-0.003	35.079	0.003	0.003	0.000	0.000	0.000	0.000
302	A	342	TYR	0	0.053	0.028	36.965	0.002	0.002	0.000	0.000	0.000	0.000
303	A	343	THR	0	-0.027	-0.006	36.800	0.001	0.001	0.000	0.000	0.000	0.000
304	A	344	VAL	0	-0.010	-0.013	34.173	0.002	0.002	0.000	0.000	0.000	0.000
305	A	345	MET	0	-0.022	-0.006	37.442	0.001	0.001	0.000	0.000	0.000	0.000
306	A	346	SER	0	0.022	0.003	40.777	0.001	0.001	0.000	0.000	0.000	0.000
307	A	347	ARG	1	0.905	0.967	38.418	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	348	ILE	0	-0.016	-0.015	37.600	0.002	0.002	0.000	0.000	0.000	0.000
309	A	349	GLU	-1	-0.933	-0.979	41.274	0.012	0.012	0.000	0.000	0.000	0.000
310	A	350	ASP	-1	-0.898	-0.953	43.220	0.015	0.015	0.000	0.000	0.000	0.000
311	A	351	VAL	0	-0.053	-0.024	40.581	0.000	0.000	0.000	0.000	0.000	0.000
312	A	352	LEU	0	-0.006	-0.017	44.067	0.000	0.000	0.000	0.000	0.000	0.000
313	A	353	TYR	0	0.022	0.022	46.329	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	354	THR	0	-0.023	-0.026	46.442	0.000	0.000	0.000	0.000	0.000	0.000
315	A	355	ASP	-1	-0.790	-0.900	46.723	0.023	0.023	0.000	0.000	0.000	0.000
316	A	356	THR	0	-0.025	-0.006	48.710	0.000	0.000	0.000	0.000	0.000	0.000
317	A	357	LEU	0	-0.063	-0.043	51.679	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	358	ALA	0	0.012	0.018	50.561	0.000	0.000	0.000	0.000	0.000	0.000
319	A	359	LEU	0	0.000	-0.005	50.963	0.000	0.000	0.000	0.000	0.000	0.000
320	A	360	LYS	1	0.867	0.952	54.055	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	361	GLN	0	-0.057	-0.017	54.226	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	THR	0	-0.057	-0.009	53.501	0.000	0.000	0.000	0.000	0.000	0.000
323	A	363	NME	0	-0.001	0.005	56.472	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )