FMO DATABASE

FMODB ID: ZYRJN

Calculation Name: 3IBY-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IBY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GNS3

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	256
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3327309.94395
FMO2-HF: Nuclear repulsion	3228582.888886
FMO2-HF: Total energy	-98727.055065
FMO2-MP2: Total energy	-99016.829072

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
-2.221	-0.658	3.778	-3.009	-2.335	-0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.016

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	3	HIS	0	-0.012	-0.021	3.839	1.515	2.134	-0.005	-0.263	-0.352	0.000
4	A	4	ALA	0	0.028	0.005	6.441	0.167	0.167	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.006	0.005	9.699	0.136	0.136	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.030	-0.008	12.987	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.038	0.017	15.563	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.044	-0.005	19.074	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.041	0.031	22.645	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.036	0.007	25.270	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.040	-0.019	27.037	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	CYS	0	0.021	0.025	23.954	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.036	0.016	24.563	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.862	0.937	19.623	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.012	0.005	19.673	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.019	0.007	20.149	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.019	0.012	16.982	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.016	0.007	13.440	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.005	-0.007	15.883	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.024	0.002	17.738	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.068	-0.031	12.848	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.021	-0.010	11.937	0.037	0.037	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.011	0.003	13.665	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.009	-0.007	16.915	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.062	-0.011	12.060	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.012	-0.020	12.698	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.774	0.873	10.471	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.031	0.009	16.715	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.001	0.003	19.074	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.005	0.033	19.946	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.033	-0.001	16.461	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.007	-0.013	18.913	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.002	0.005	21.607	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.003	0.011	23.827	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.036	-0.028	25.829	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.015	0.028	23.244	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.908	-0.953	22.412	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.849	0.926	14.042	0.084	0.084	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.991	0.987	16.915	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.053	-0.036	11.546	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.042	0.008	11.242	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.787	-0.864	6.889	0.232	0.232	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.025	-0.019	7.771	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.023	0.017	6.305	0.102	0.102	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.021	-0.005	7.261	-0.136	-0.136	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.000	-0.005	8.553	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.958	-0.994	8.093	0.451	0.451	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.023	-0.004	4.229	0.191	0.300	0.000	-0.014	-0.095	0.000
49	A	49	LEU	0	0.034	0.015	2.344	-0.541	-0.387	2.231	-1.384	-1.002	-0.004
50	A	50	ILE	0	-0.030	-0.006	2.640	-2.092	-1.569	1.548	-1.306	-0.765	-0.013
51	A	51	GLU	-1	-0.936	-0.963	3.633	0.166	0.324	0.004	-0.042	-0.121	0.000
52	A	52	ILE	0	0.023	0.003	6.208	-0.258	-0.258	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.040	-0.033	9.798	0.144	0.144	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.877	-0.931	12.564	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.024	-0.007	16.003	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.003	-0.001	18.659	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.011	-0.012	22.254	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.038	0.017	24.136	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.064	-0.036	26.284	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.013	-0.004	28.396	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.011	-0.023	22.761	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.002	0.011	26.714	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.028	-0.005	27.906	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.040	-0.016	29.719	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.086	0.051	33.208	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.943	-0.976	35.643	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.006	0.017	36.101	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.027	-0.018	33.826	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.030	-0.020	30.798	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.021	-0.007	27.690	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.861	-0.943	25.425	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.910	-0.976	25.039	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.036	0.001	26.100	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.033	-0.009	20.754	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.002	0.022	20.634	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.017	0.006	21.091	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.090	0.040	22.114	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.059	-0.058	17.078	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.062	-0.022	17.096	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.049	-0.008	18.340	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.917	-0.949	18.474	-0.143	-0.143	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.096	-0.054	13.163	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.918	-0.942	10.726	-0.422	-0.422	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.050	-0.043	9.531	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.851	-0.932	6.532	-2.019	-2.019	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.088	-0.041	9.491	0.184	0.184	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.001	-0.007	12.039	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.049	0.026	12.081	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.022	0.036	15.756	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.009	-0.015	19.003	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.005	0.002	21.185	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.839	-0.931	24.820	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.018	0.001	27.752	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.058	-0.015	29.847	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.089	-0.048	31.335	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.046	0.028	28.931	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.806	-0.918	30.760	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.884	0.954	30.504	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.001	-0.019	27.152	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.050	0.024	26.783	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.006	0.005	28.467	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.013	0.018	22.917	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.020	-0.027	23.358	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.028	-0.020	24.290	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.014	0.013	25.954	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.001	19.959	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.025	0.007	21.398	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.854	-0.908	22.977	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.017	0.013	18.835	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.126	-0.061	20.429	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.943	0.972	12.904	0.539	0.539	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.003	-0.002	13.036	0.057	0.057	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.011	0.008	15.247	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.052	0.035	14.539	0.016	0.016	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.003	-0.017	17.448	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.005	0.008	18.606	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.027	-0.023	20.507	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.063	0.006	23.414	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.029	-0.022	25.063	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	MET	0	0.068	0.040	26.972	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.831	-0.884	29.579	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.032	-0.028	31.532	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.035	-0.001	31.806	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.918	-0.948	33.724	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.056	-0.020	35.627	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.859	0.923	35.680	0.040	0.040	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.016	0.008	38.814	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.010	0.010	34.758	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.060	-0.037	35.268	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.007	-0.007	29.979	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.910	-0.947	32.195	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.039	-0.012	26.211	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.899	-0.943	27.784	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.916	0.970	29.280	0.067	0.067	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.008	-0.003	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.833	-0.927	23.420	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.089	-0.033	26.397	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.086	-0.048	28.861	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.044	-0.036	25.365	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.028	0.001	25.079	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.034	-0.018	20.039	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.028	0.023	18.487	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.020	0.005	20.567	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.002	-0.004	18.211	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.006	0.003	21.521	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.070	-0.016	20.018	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.048	-0.002	23.484	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.047	0.038	21.558	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.070	-0.075	22.742	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.874	0.944	25.283	0.031	0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.010	-0.005	20.118	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.021	0.014	21.952	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.073	0.019	21.524	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.011	0.009	16.059	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.031	0.011	16.261	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.022	0.016	15.970	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.000	0.009	15.041	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.020	0.002	12.326	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.020	-0.018	11.946	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.001	-0.014	13.118	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.019	-0.013	9.403	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.015	0.006	7.533	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.034	-0.007	10.045	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.043	0.004	11.812	0.077	0.077	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.031	0.002	11.994	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.014	-0.003	13.444	0.036	0.036	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.903	0.973	17.231	0.235	0.235	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.041	0.018	18.740	0.023	0.023	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.875	0.940	21.766	0.142	0.142	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.023	0.022	25.391	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.044	0.022	27.171	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.891	0.941	29.774	0.097	0.097	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.032	0.021	31.995	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.036	-0.014	35.280	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.067	0.039	36.089	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.044	0.020	40.348	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.055	0.022	42.448	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.003	0.007	43.730	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.083	0.033	40.668	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.060	-0.035	35.777	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.031	-0.018	39.176	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.056	0.035	39.248	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.014	0.006	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.009	-0.013	35.481	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.907	-0.945	36.858	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.051	-0.013	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.904	-0.974	30.180	-0.115	-0.115	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.001	-0.012	32.826	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.007	0.009	35.135	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.039	-0.016	30.130	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.026	0.010	30.073	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.040	-0.019	31.713	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.847	0.934	32.132	0.068	0.068	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.000	0.013	30.464	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.055	-0.010	26.417	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.945	0.969	20.365	0.204	0.204	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.038	-0.006	25.345	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.035	-0.026	21.423	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.071	0.046	22.566	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.044	0.044	24.317	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.022	0.010	26.684	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.004	-0.014	23.707	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.025	-0.001	26.520	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.003	0.001	28.114	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.892	0.946	29.469	0.112	0.112	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.856	0.924	26.168	0.128	0.128	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.029	0.022	30.474	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.044	-0.019	33.373	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.880	-0.962	31.278	-0.093	-0.093	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.002	0.006	34.771	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.874	-0.960	29.614	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.024	0.015	32.369	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.052	-0.023	26.643	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.022	-0.025	23.603	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.053	0.034	25.300	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.831	-0.892	26.146	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.853	0.937	28.337	0.076	0.076	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.031	0.027	33.128	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.053	-0.035	32.408	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.005	-0.035	32.136	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.903	-0.958	34.564	-0.048	-0.048	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.060	-0.022	37.905	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.043	-0.041	34.777	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.042	0.026	35.381	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.009	0.021	38.874	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.918	0.966	40.993	0.055	0.055	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.019	-0.019	37.016	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.023	0.019	40.487	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.951	-0.957	44.150	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.107	-0.062	44.008	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.973	-0.995	46.530	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	232	GLN	0	-0.060	-0.031	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.017	0.002	43.237	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.010	0.004	37.899	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.829	-0.892	37.615	-0.057	-0.057	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.040	-0.030	38.193	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.001	-0.008	40.270	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.022	-0.020	33.427	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.010	0.000	35.549	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.892	-0.944	36.617	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.035	0.014	37.123	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.733	0.861	29.475	0.102	0.102	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.031	0.012	34.267	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	0.003	36.322	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.886	0.968	33.166	0.085	0.085	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.032	-0.006	31.084	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.024	-0.013	33.950	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.915	-0.963	36.644	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.045	-0.030	30.840	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.003	-0.001	33.525	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.026	-0.026	35.219	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.067	-0.023	35.746	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.043	-0.004	31.534	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.024	0.008	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.886	0.941	36.218	0.048	0.048	0.000	0.000	0.000	0.000
256	A	256	LYS	0	0.059	0.038	39.038	-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:1:ACE )