FMO DATABASE

FMODB ID: 1NY6Z

Calculation Name: 1APA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1APA

Chain ID: A

ChEMBL ID:

UniProt ID: Q03464

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3541724.700836
FMO2-HF: Nuclear repulsion	3438883.955285
FMO2-HF: Total energy	-102840.745551
FMO2-MP2: Total energy	-103139.550419

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-7.308	-3.194	12.293	-5.145	-11.262	-0.026

Interaction energy analysis for fragmet #1(A:6:ILE)

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 : -0.024

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	8	THR	0	-0.098	-0.081	2.306	1.795	2.282	3.334	-1.151	-2.671	0.001
4	A	9	ILE	0	0.013	0.018	4.840	-0.519	-0.432	-0.001	-0.018	-0.068	0.000
5	A	10	THR	0	0.019	0.005	7.194	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.016	-0.004	9.131	0.015	0.015	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.767	-0.867	12.090	-0.120	-0.120	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.028	-0.029	13.920	0.020	0.020	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.023	0.015	15.966	0.008	0.008	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.071	-0.034	17.410	0.007	0.007	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.024	0.006	18.440	0.008	0.008	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.023	-0.008	19.645	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.086	0.033	21.195	0.011	0.011	0.000	0.000	0.000	0.000
14	A	19	ASN	0	0.062	0.039	22.321	0.012	0.012	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.830	0.923	16.118	0.060	0.060	0.000	0.000	0.000	0.000
16	A	21	TYR	0	-0.012	-0.030	17.826	0.018	0.018	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.015	-0.001	18.623	0.027	0.027	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.014	-0.012	16.817	0.025	0.025	0.000	0.000	0.000	0.000
19	A	24	PHE	0	0.009	0.016	11.633	0.036	0.036	0.000	0.000	0.000	0.000
20	A	25	MET	0	0.015	0.015	14.865	0.067	0.067	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.816	0.905	17.140	-0.226	-0.226	0.000	0.000	0.000	0.000
22	A	27	SER	0	0.017	0.003	12.681	0.020	0.020	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.016	0.006	11.862	0.086	0.086	0.000	0.000	0.000	0.000
24	A	29	HIS	0	0.017	0.015	13.760	0.051	0.051	0.000	0.000	0.000	0.000
25	A	30	ASN	0	0.018	-0.019	15.992	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.014	0.018	9.387	0.189	0.189	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.006	-0.001	13.646	0.058	0.058	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.838	0.949	14.966	-0.418	-0.418	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.764	-0.874	18.151	0.354	0.354	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.044	-0.043	18.832	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.046	-0.030	21.293	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.002	-0.007	24.245	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.840	0.923	23.169	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	39	CYS	0	-0.017	0.019	27.412	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.012	-0.015	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.034	0.032	30.231	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.001	0.012	26.018	0.012	0.012	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.043	-0.027	22.483	0.006	0.006	0.000	0.000	0.000	0.000
39	A	44	MET	0	-0.008	0.017	23.620	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.003	0.009	17.609	0.024	0.024	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.003	0.013	17.310	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	47	ASN	0	0.076	0.036	20.174	0.010	0.010	0.000	0.000	0.000	0.000
43	A	48	THR	0	0.062	0.010	17.913	0.037	0.037	0.000	0.000	0.000	0.000
44	A	49	ASN	0	-0.043	-0.026	17.033	0.053	0.053	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.011	0.017	16.759	0.010	0.010	0.000	0.000	0.000	0.000
46	A	51	THR	0	0.020	0.008	12.090	0.122	0.122	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.068	0.009	9.163	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.888	0.969	10.677	-0.604	-0.604	0.000	0.000	0.000	0.000
49	A	54	TYR	0	-0.078	-0.075	8.021	-0.183	-0.183	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.015	0.003	7.722	0.295	0.295	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.002	0.003	2.654	-1.187	-0.275	0.268	-0.278	-0.902	0.000
52	A	57	VAL	0	0.023	0.009	5.566	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	58	THR	0	0.028	0.023	4.284	0.067	0.167	-0.001	-0.003	-0.096	0.000
54	A	59	LEU	0	-0.012	0.004	7.080	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.009	-0.001	10.044	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.740	-0.875	11.584	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.038	0.001	15.111	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.135	-0.060	16.807	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.009	-0.021	13.253	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.939	1.004	11.935	0.094	0.094	0.000	0.000	0.000	0.000
61	A	66	THR	0	0.000	-0.018	6.469	0.077	0.077	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.004	-0.001	8.218	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.037	-0.008	2.670	-0.585	-0.058	0.183	-0.125	-0.584	0.001
64	A	69	LEU	0	0.001	-0.002	5.901	-0.107	-0.107	0.000	0.000	0.000	0.000
65	A	70	MET	0	0.013	0.028	6.838	0.226	0.226	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.001	0.007	8.110	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.881	0.926	10.810	-0.173	-0.173	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.894	0.946	12.385	-0.722	-0.722	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.057	-0.047	13.906	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.015	-0.018	16.697	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.044	0.022	14.480	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.008	0.030	15.773	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.016	0.000	11.496	0.063	0.063	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.033	-0.009	11.046	-0.052	-0.052	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.044	0.006	11.226	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.084	-0.071	8.369	0.094	0.094	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.022	0.003	5.710	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.715	-0.811	7.792	-0.189	-0.189	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.006	0.002	7.985	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.056	-0.058	9.991	0.050	0.050	0.000	0.000	0.000	0.000
81	A	86	ASN	0	0.009	0.012	13.059	0.000	0.000	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.059	0.026	12.517	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.886	0.947	9.659	0.243	0.243	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.061	0.005	2.521	-3.318	-1.395	1.350	-1.373	-1.899	-0.018
85	A	90	ARG	1	0.808	0.882	7.252	0.269	0.269	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.040	0.029	7.519	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	HIS	1	0.784	0.889	9.139	0.159	0.159	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.013	0.000	10.924	0.036	0.036	0.000	0.000	0.000	0.000
89	A	94	PHE	0	0.047	0.029	13.527	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.853	0.918	16.761	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.808	-0.882	19.627	0.132	0.132	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.019	0.003	14.250	0.017	0.017	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.031	-0.009	17.611	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.029	0.051	18.478	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	100	THR	0	0.054	0.002	17.848	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	THR	0	0.003	-0.009	15.459	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.838	-0.891	14.041	0.336	0.336	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.878	0.922	12.619	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	104	ASN	0	0.060	0.026	12.112	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.802	-0.848	10.179	0.315	0.315	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.020	-0.033	8.331	0.006	0.006	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.039	-0.017	7.367	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	108	THR	0	-0.095	-0.067	6.849	-0.143	-0.143	0.000	0.000	0.000	0.000
104	A	109	THR	0	0.012	0.003	3.767	-0.387	-0.082	0.001	-0.045	-0.261	0.000
105	A	110	LEU	0	-0.039	-0.023	2.604	-3.198	-1.553	1.522	-1.066	-2.102	-0.013
106	A	112	PRO	0	0.057	0.032	2.185	0.839	-1.067	5.638	-1.074	-2.659	0.003
107	A	113	ASN	0	0.019	0.019	4.974	0.062	0.096	-0.001	-0.012	-0.020	0.000
108	A	114	PRO	0	-0.014	-0.017	7.488	0.021	0.021	0.000	0.000	0.000	0.000
109	A	115	SER	0	-0.004	-0.012	10.455	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	116	SER	0	0.035	0.019	8.290	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.867	0.921	7.384	0.294	0.294	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.014	-0.012	9.298	0.048	0.048	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.053	0.029	10.994	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.831	0.917	12.856	0.098	0.098	0.000	0.000	0.000	0.000
115	A	121	ASN	0	-0.022	-0.021	15.071	0.013	0.013	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.030	0.035	14.228	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	123	ASN	0	-0.026	-0.020	18.005	0.016	0.016	0.000	0.000	0.000	0.000
118	A	124	TYR	0	-0.079	-0.071	19.448	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.817	-0.897	20.509	0.071	0.071	0.000	0.000	0.000	0.000
120	A	126	SER	0	-0.033	-0.032	17.784	0.000	0.000	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.006	-0.017	19.716	0.013	0.013	0.000	0.000	0.000	0.000
122	A	128	TYR	0	0.033	-0.031	21.998	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	129	PRO	0	0.060	0.035	24.794	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.021	0.001	23.870	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.002	-0.005	20.016	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.786	-0.898	23.960	0.057	0.057	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.933	0.971	27.218	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.821	0.904	24.003	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.061	-0.017	24.545	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.001	0.009	27.112	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.855	0.896	27.574	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	138	PRO	0	0.005	0.019	29.329	0.003	0.003	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.776	0.860	25.191	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.012	-0.002	27.851	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.016	-0.023	30.704	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.069	-0.015	25.091	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.005	-0.008	26.920	0.007	0.007	0.000	0.000	0.000	0.000
138	A	144	LEU	0	0.000	0.011	22.290	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.059	0.001	22.626	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	146	ILE	0	0.013	0.006	19.811	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	GLN	0	0.076	0.029	20.411	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	148	ILE	0	-0.038	-0.004	22.100	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.031	0.009	15.440	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	ASN	0	0.023	0.015	17.240	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.003	-0.016	17.904	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	152	GLY	0	-0.048	-0.016	18.486	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.040	0.021	12.985	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.007	0.009	15.392	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.869	0.932	17.702	0.032	0.032	0.000	0.000	0.000	0.000
150	A	156	ILE	0	-0.025	-0.015	13.792	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.036	0.001	9.435	0.012	0.012	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.010	0.007	13.571	0.009	0.009	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.012	0.022	15.258	0.010	0.010	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.858	-0.906	17.749	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.006	0.004	19.409	0.010	0.010	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.033	0.025	16.543	0.002	0.002	0.000	0.000	0.000	0.000
157	A	163	THR	0	0.024	0.006	21.734	0.008	0.008	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.832	-0.924	22.086	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.874	0.947	22.812	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	THR	0	0.020	-0.006	20.884	0.008	0.008	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.769	-0.852	16.592	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.023	0.016	18.676	0.013	0.013	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.777	-0.882	20.720	0.027	0.027	0.000	0.000	0.000	0.000
164	A	170	PHE	0	0.002	0.007	12.965	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.005	-0.013	14.077	0.018	0.018	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.023	-0.002	17.400	0.026	0.026	0.000	0.000	0.000	0.000
167	A	173	VAL	0	0.025	0.015	19.380	0.010	0.010	0.000	0.000	0.000	0.000
168	A	174	ALA	0	-0.008	-0.017	14.341	0.013	0.013	0.000	0.000	0.000	0.000
169	A	175	ILE	0	-0.001	-0.006	16.083	0.035	0.035	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.011	-0.037	17.304	0.014	0.014	0.000	0.000	0.000	0.000
171	A	177	MET	0	-0.043	-0.003	18.267	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	VAL	0	0.010	0.009	12.759	0.009	0.009	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.020	-0.020	15.680	0.024	0.024	0.000	0.000	0.000	0.000
174	A	180	GLU	-1	-0.788	-0.850	17.263	0.191	0.191	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.018	-0.010	19.335	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	182	ALA	0	0.025	0.005	17.120	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	183	ARG	1	0.787	0.882	19.212	-0.242	-0.242	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.004	0.007	21.564	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.947	0.960	23.047	-0.174	-0.174	0.000	0.000	0.000	0.000
180	A	186	TYR	0	0.017	0.004	25.526	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.028	0.019	23.043	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.774	-0.851	21.746	0.157	0.157	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.034	-0.012	23.705	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	190	GLN	0	0.022	0.039	27.024	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	191	VAL	0	0.006	0.008	21.598	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.804	0.883	23.705	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.034	-0.017	25.946	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.087	-0.038	28.005	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	195	PHE	0	0.024	0.022	20.894	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.017	-0.016	25.603	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	197	ARG	1	0.854	0.918	27.713	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.034	0.031	26.952	0.005	0.005	0.000	0.000	0.000	0.000
193	A	199	PHE	0	-0.028	-0.023	25.193	0.000	0.000	0.000	0.000	0.000	0.000
194	A	200	TYR	0	0.048	0.025	28.071	0.001	0.001	0.000	0.000	0.000	0.000
195	A	201	PRO	0	-0.004	0.007	27.170	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	ASN	0	0.051	0.013	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.063	0.011	31.669	0.005	0.005	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.818	0.918	31.891	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.035	-0.009	27.275	0.007	0.007	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.026	0.025	28.109	0.008	0.008	0.000	0.000	0.000	0.000
201	A	207	ASN	0	0.022	0.014	29.598	0.004	0.004	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.040	0.026	27.978	0.003	0.003	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.810	-0.882	24.304	0.122	0.122	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.859	-0.909	26.396	0.105	0.105	0.000	0.000	0.000	0.000
205	A	211	SER	0	-0.089	-0.054	28.881	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.047	0.035	20.620	0.005	0.005	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.002	-0.002	27.358	0.007	0.007	0.000	0.000	0.000	0.000
208	A	214	LYS	1	0.964	0.972	28.365	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	215	ILE	0	0.032	0.020	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	216	SER	0	0.004	-0.015	27.029	0.005	0.005	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.029	-0.001	29.334	0.004	0.004	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.006	0.005	32.027	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	219	ILE	0	0.026	0.000	30.592	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	220	HIS	0	-0.060	-0.029	30.058	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	221	ASN	0	-0.045	-0.047	32.610	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.004	0.025	36.018	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.959	0.994	37.938	-0.085	-0.085	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.018	-0.002	40.923	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.052	0.021	38.694	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	226	ALA	0	-0.017	-0.008	39.752	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	LEU	0	-0.010	-0.007	36.686	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.048	-0.025	39.842	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	229	SER	0	0.014	-0.006	40.766	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	230	PRO	0	-0.037	0.002	40.357	0.004	0.004	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.003	0.007	34.611	0.002	0.002	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.836	-0.903	39.305	0.055	0.055	0.000	0.000	0.000	0.000
227	A	233	LEU	0	-0.051	-0.032	33.712	0.004	0.004	0.000	0.000	0.000	0.000
228	A	234	LYS	1	0.945	0.974	35.935	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	235	ASN	0	0.020	-0.013	35.993	0.004	0.004	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.015	0.002	35.368	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	237	ASN	0	0.011	0.011	36.412	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	GLY	0	0.033	0.017	38.288	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	239	SER	0	-0.041	-0.014	39.560	0.000	0.000	0.000	0.000	0.000	0.000
234	A	240	LYS	1	0.832	0.904	40.462	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	241	TRP	0	0.018	0.001	34.161	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	242	ILE	0	0.008	0.000	39.816	0.003	0.003	0.000	0.000	0.000	0.000
237	A	243	VAL	0	-0.033	0.015	36.429	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	LEU	0	0.005	-0.023	39.752	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.966	0.976	39.851	-0.067	-0.067	0.000	0.000	0.000	0.000
240	A	246	VAL	0	0.007	0.004	34.728	0.002	0.002	0.000	0.000	0.000	0.000
241	A	247	ASP	-1	-0.894	-0.955	35.239	0.086	0.086	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.792	-0.882	37.016	0.074	0.074	0.000	0.000	0.000	0.000
243	A	249	ILE	0	-0.089	-0.061	31.723	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	GLU	-1	-0.938	-0.978	31.396	0.123	0.123	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.050	0.039	30.429	0.009	0.009	0.000	0.000	0.000	0.000
246	A	252	ASP	-1	-0.854	-0.914	29.648	0.101	0.101	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.053	-0.041	26.297	0.009	0.009	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.009	0.009	23.368	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	255	LEU	0	-0.060	-0.035	18.353	0.022	0.022	0.000	0.000	0.000	0.000
250	A	256	LEU	0	0.025	0.034	22.783	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.888	0.939	22.961	-0.183	-0.183	0.000	0.000	0.000	0.000
252	A	258	TYR	0	0.007	-0.010	22.464	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	259	VAL	0	0.006	0.004	24.384	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.018	-0.006	27.939	0.012	0.012	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.059	0.023	29.017	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	262	THR	0	-0.019	-0.004	30.987	0.012	0.012	0.000	0.000	0.000	0.000
257	A	264	GLN	0	0.031	0.005	33.916	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	265	ALA	0	0.046	0.025	31.977	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	THR	0	0.007	0.014	31.979	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)