FMO DATABASE

FMODB ID: QNVRY

Calculation Name: 3A5S-A-Xray372

Preferred Name: Benzalacetone synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3A5S

Chain ID: A

ChEMBL ID: CHEMBL1075247

UniProt ID: Q94FV7

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6325029.045238
FMO2-HF: Nuclear repulsion	6178992.964093
FMO2-HF: Total energy	-146036.081145
FMO2-MP2: Total energy	-146458.520937

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:8:LYS)

Summations of interaction energy for fragment #1(A:8:LYS)

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.
-126.694	-127.568	17.622	-8.082	-8.664	-0.088

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.920

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	10	ALA	0	-0.004	0.004	3.852	-3.696	-1.934	-0.019	-0.889	-0.854	0.003
4	A	11	THR	0	-0.050	-0.028	6.010	1.970	1.970	0.000	0.000	0.000	0.000
5	A	12	VAL	0	0.018	0.002	8.570	0.575	0.575	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.026	-0.023	9.653	-1.845	-1.845	0.000	0.000	0.000	0.000
7	A	14	ALA	0	-0.004	-0.002	12.886	0.763	0.763	0.000	0.000	0.000	0.000
8	A	15	ILE	0	-0.030	-0.016	16.665	-0.179	-0.179	0.000	0.000	0.000	0.000
9	A	16	GLY	0	-0.003	0.014	19.663	0.309	0.309	0.000	0.000	0.000	0.000
10	A	17	THR	0	0.013	0.008	23.226	0.032	0.032	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.023	0.018	26.403	0.183	0.183	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.007	-0.026	30.001	-0.207	-0.207	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.010	0.013	33.330	0.062	0.062	0.000	0.000	0.000	0.000
14	A	21	PRO	0	0.023	0.011	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.062	-0.030	39.275	0.212	0.212	0.000	0.000	0.000	0.000
16	A	23	CYS	0	-0.016	-0.006	40.272	-0.135	-0.135	0.000	0.000	0.000	0.000
17	A	24	TYR	0	-0.036	-0.030	41.141	0.301	0.301	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.051	0.024	41.797	-0.236	-0.236	0.000	0.000	0.000	0.000
19	A	26	GLN	0	-0.024	-0.031	41.128	0.196	0.196	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.012	-0.012	43.888	0.110	0.110	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.868	-0.940	47.266	-6.382	-6.382	0.000	0.000	0.000	0.000
22	A	29	PHE	0	0.002	0.009	44.162	0.113	0.113	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.008	-0.026	47.016	0.071	0.071	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.835	-0.919	49.594	-5.794	-5.794	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.023	-0.007	47.340	0.097	0.097	0.000	0.000	0.000	0.000
26	A	33	TYR	0	-0.026	-0.041	47.186	0.100	0.100	0.000	0.000	0.000	0.000
27	A	34	PHE	0	0.011	-0.007	49.776	0.053	0.053	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.877	0.946	52.714	6.026	6.026	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.034	-0.013	49.663	0.066	0.066	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.021	-0.025	50.013	0.003	0.003	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.080	-0.018	52.922	0.155	0.155	0.000	0.000	0.000	0.000
32	A	39	SER	0	0.023	-0.002	54.440	0.016	0.016	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.803	-0.896	56.496	-5.622	-5.622	0.000	0.000	0.000	0.000
34	A	41	HIS	0	0.006	0.009	58.052	0.038	0.038	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.005	0.011	55.928	0.067	0.067	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.044	0.013	56.921	-0.113	-0.113	0.000	0.000	0.000	0.000
37	A	44	ASN	0	0.021	0.013	56.951	-0.153	-0.153	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.012	0.002	51.771	-0.101	-0.101	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.852	0.933	52.544	5.602	5.602	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.008	-0.017	52.671	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.727	0.851	51.008	5.658	5.658	0.000	0.000	0.000	0.000
42	A	49	PHE	0	0.068	0.020	45.445	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.889	0.963	47.879	5.952	5.952	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.986	0.996	48.215	5.805	5.805	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.020	0.002	43.063	-0.117	-0.117	0.000	0.000	0.000	0.000
46	A	53	CYS	0	0.008	0.012	43.802	-0.216	-0.216	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.895	-0.939	43.535	-6.440	-6.440	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.087	-0.064	43.509	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	56	SER	0	0.002	-0.009	39.714	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.829	0.906	37.579	7.062	7.062	0.000	0.000	0.000	0.000
51	A	58	ILE	0	-0.013	0.031	36.587	-0.183	-0.183	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.877	-0.938	38.362	-7.825	-7.825	0.000	0.000	0.000	0.000
53	A	60	LYS	1	0.781	0.878	35.896	8.882	8.882	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.798	0.899	37.144	7.510	7.510	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.034	0.018	35.337	0.115	0.115	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.023	0.002	37.432	-0.116	-0.116	0.000	0.000	0.000	0.000
57	A	64	HIS	0	0.040	-0.007	38.323	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.019	-0.002	39.988	0.157	0.157	0.000	0.000	0.000	0.000
59	A	66	THR	0	0.056	0.028	43.415	0.020	0.020	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.765	-0.872	46.416	-5.946	-5.946	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.846	-0.922	50.020	-5.887	-5.887	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.007	0.015	44.449	0.048	0.048	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.020	-0.015	47.206	0.036	0.036	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.811	0.903	50.364	5.971	5.971	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.957	-0.971	50.096	-6.260	-6.260	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.088	-0.048	49.154	0.020	0.020	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.082	0.044	50.816	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.070	-0.054	51.451	0.050	0.050	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.046	-0.025	45.589	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.017	0.010	48.302	-0.089	-0.089	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.033	0.018	50.711	0.048	0.048	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.016	0.006	47.719	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.845	-0.910	49.009	-6.583	-6.583	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.029	0.014	50.542	0.146	0.146	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.011	-0.003	50.127	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	83	SER	0	0.002	-0.013	47.906	0.024	0.024	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.007	0.009	41.764	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	85	ASN	0	0.015	0.000	44.008	-0.179	-0.179	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.020	0.012	44.958	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.791	0.889	42.320	6.915	6.915	0.000	0.000	0.000	0.000
81	A	88	HIS	0	-0.029	-0.017	38.721	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.994	0.996	39.974	6.865	6.865	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.037	0.001	41.156	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.044	-0.038	35.018	0.002	0.002	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.026	0.009	35.434	-0.280	-0.280	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.864	0.920	35.017	8.187	8.187	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.022	-0.002	35.564	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.006	0.004	31.254	-0.249	-0.249	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.032	0.033	30.639	-0.438	-0.438	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.823	-0.898	30.840	-9.435	-9.435	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.022	0.015	30.973	-0.204	-0.204	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.037	0.007	27.592	-0.328	-0.328	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.880	0.938	26.556	9.263	9.263	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.886	-0.935	27.446	-10.403	-10.403	0.000	0.000	0.000	0.000
95	A	102	ALA	0	-0.010	-0.004	25.204	-0.246	-0.246	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.041	0.006	22.862	-0.554	-0.554	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.021	-0.012	22.865	-0.561	-0.561	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.768	0.879	24.398	10.646	10.646	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.028	0.028	19.426	-0.376	-0.376	0.000	0.000	0.000	0.000
100	A	107	ILE	0	0.006	-0.017	19.506	-0.817	-0.817	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.924	0.963	19.955	11.681	11.681	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.795	-0.861	18.170	-16.980	-16.980	0.000	0.000	0.000	0.000
103	A	110	TRP	0	-0.051	-0.043	12.507	0.323	0.323	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.032	0.025	15.352	-1.177	-1.177	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.016	0.028	11.277	1.901	1.901	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.020	-0.004	16.190	0.859	0.859	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.851	0.888	18.231	11.516	11.516	0.000	0.000	0.000	0.000
108	A	115	SER	0	0.001	-0.001	20.009	-0.301	-0.301	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.869	0.929	12.858	21.991	21.991	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.021	0.002	15.214	-1.237	-1.237	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.021	0.005	14.082	0.531	0.531	0.000	0.000	0.000	0.000
112	A	119	HIS	0	0.033	0.022	14.564	0.563	0.563	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.009	0.001	17.674	-0.329	-0.329	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.002	0.002	16.785	0.448	0.448	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.018	0.005	20.786	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	123	CYS	0	-0.008	-0.008	24.163	0.176	0.176	0.000	0.000	0.000	0.000
117	A	124	CYS	0	-0.036	-0.007	26.069	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.007	-0.003	29.761	0.174	0.174	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.015	-0.019	32.076	0.255	0.255	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.033	0.009	34.224	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	128	VAL	0	-0.001	0.004	34.393	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.830	-0.905	34.419	-8.340	-8.340	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.064	-0.020	34.378	-0.213	-0.213	0.000	0.000	0.000	0.000
124	A	131	PRO	0	-0.006	-0.012	32.243	0.187	0.187	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.088	0.049	31.006	0.146	0.146	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.040	-0.011	29.502	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.759	-0.892	25.524	-11.492	-11.492	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.001	0.021	27.038	-0.339	-0.339	0.000	0.000	0.000	0.000
129	A	136	GLN	0	-0.014	-0.010	29.473	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.003	-0.005	25.829	0.035	0.035	0.000	0.000	0.000	0.000
131	A	138	THR	0	-0.016	-0.029	25.853	-0.316	-0.316	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.895	0.959	27.149	10.215	10.215	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.024	-0.014	30.247	0.080	0.080	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.029	-0.009	24.318	0.061	0.061	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.892	-0.927	26.755	-11.625	-11.625	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.010	0.004	22.110	-0.456	-0.456	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.782	-0.881	22.140	-13.066	-13.066	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.018	-0.015	24.140	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.036	-0.030	22.196	0.331	0.331	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.077	-0.015	19.873	-0.691	-0.691	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.812	0.895	17.863	17.001	17.001	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.856	0.927	20.150	11.493	11.493	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.018	0.011	18.607	0.172	0.172	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.038	0.007	23.224	-0.169	-0.169	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.021	-0.005	21.836	0.266	0.266	0.000	0.000	0.000	0.000
146	A	153	TYR	0	0.042	0.001	27.181	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	154	HIS	0	-0.001	-0.009	30.667	0.046	0.046	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.001	0.029	25.441	0.112	0.112	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.054	0.015	29.419	0.205	0.205	0.000	0.000	0.000	0.000
150	A	157	CYS	0	-0.073	-0.048	27.965	-0.279	-0.279	0.000	0.000	0.000	0.000
151	A	158	TYR	0	0.010	0.027	24.260	-0.394	-0.394	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.041	0.012	23.309	-0.546	-0.546	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.038	0.012	21.697	-0.462	-0.462	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.007	0.002	18.734	-0.730	-0.730	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.025	-0.042	17.970	-0.571	-0.571	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.044	-0.020	18.665	-0.528	-0.528	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.021	0.015	14.423	-0.865	-0.865	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.847	0.902	13.836	13.113	13.113	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.013	0.013	13.993	-0.792	-0.792	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.002	-0.015	13.540	-0.725	-0.725	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.828	0.889	7.150	25.941	25.941	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.901	-0.940	9.657	-21.650	-21.650	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.075	-0.039	11.352	-0.511	-0.511	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.011	-0.008	8.179	-0.833	-0.833	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.796	-0.880	4.835	-35.889	-35.889	0.000	0.000	0.000	0.000
166	A	173	ASN	0	-0.057	-0.010	6.980	-0.364	-0.364	0.000	0.000	0.000	0.000
167	A	174	ASN	0	-0.096	-0.054	9.031	3.015	3.015	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.955	0.970	4.185	49.576	49.675	-0.001	-0.006	-0.092	0.000
169	A	176	GLY	0	-0.017	-0.007	7.034	2.625	2.625	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.023	0.001	8.750	2.175	2.175	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.680	0.795	6.966	32.812	32.812	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.011	0.003	12.356	1.712	1.712	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.011	0.021	14.827	-0.192	-0.192	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.003	-0.006	15.292	0.454	0.454	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.001	-0.006	19.272	0.172	0.172	0.000	0.000	0.000	0.000
176	A	183	CYS	0	0.002	0.029	22.987	0.147	0.147	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.054	-0.066	25.029	0.160	0.160	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.718	-0.817	28.616	-10.273	-10.273	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.049	-0.011	31.427	0.128	0.128	0.000	0.000	0.000	0.000
180	A	187	THR	0	0.046	-0.011	35.218	0.116	0.116	0.000	0.000	0.000	0.000
181	A	188	THR	0	0.004	0.005	38.208	0.211	0.211	0.000	0.000	0.000	0.000
182	A	189	THR	0	-0.007	-0.003	36.882	0.297	0.297	0.000	0.000	0.000	0.000
183	A	190	CYS	0	0.006	0.002	38.943	0.039	0.039	0.000	0.000	0.000	0.000
184	A	191	PHE	0	0.004	0.017	41.258	0.113	0.113	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.825	0.918	43.446	6.980	6.980	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.062	0.048	46.873	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	194	PRO	0	-0.029	-0.013	49.204	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	195	SER	0	0.020	-0.016	50.557	0.150	0.150	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.806	-0.907	51.371	-5.715	-5.715	0.000	0.000	0.000	0.000
190	A	197	THR	0	-0.042	-0.027	52.859	0.025	0.025	0.000	0.000	0.000	0.000
191	A	198	HIS	0	0.026	0.031	48.101	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.013	-0.005	47.582	-0.111	-0.111	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.849	-0.905	42.974	-6.949	-6.949	0.000	0.000	0.000	0.000
194	A	201	SER	0	0.024	-0.009	42.926	-0.154	-0.154	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.029	0.005	43.734	-0.075	-0.075	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.001	-0.005	40.133	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.027	0.009	39.503	-0.145	-0.145	0.000	0.000	0.000	0.000
198	A	205	GLN	0	-0.021	-0.002	40.103	-0.149	-0.149	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.015	0.004	42.331	0.009	0.009	0.000	0.000	0.000	0.000
200	A	207	LEU	0	-0.028	-0.011	36.952	-0.083	-0.083	0.000	0.000	0.000	0.000
201	A	208	PHE	0	-0.035	-0.001	33.926	-0.195	-0.195	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.020	0.018	35.069	0.275	0.275	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.792	-0.858	34.169	-8.689	-8.689	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.027	-0.008	31.009	0.056	0.056	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.061	-0.009	27.672	-0.071	-0.071	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.007	-0.014	23.630	0.024	0.024	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.020	-0.003	21.498	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	215	VAL	0	0.023	0.008	16.332	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	216	ILE	0	-0.010	0.003	13.311	0.418	0.418	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.017	0.008	10.560	-0.721	-0.721	0.000	0.000	0.000	0.000
211	A	218	GLY	0	0.032	0.008	8.933	1.404	1.404	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.072	0.052	3.984	-0.760	-0.616	0.000	-0.026	-0.117	0.000
213	A	220	ASP	-1	-0.886	-0.940	1.722	-116.163	-119.354	17.596	-7.306	-7.098	-0.090
214	A	221	PRO	0	0.032	0.032	3.352	7.298	7.610	0.046	0.145	-0.503	-0.001
215	A	222	ASP	-1	-0.792	-0.892	5.313	-33.229	-33.229	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.021	-0.021	6.464	4.267	4.267	0.000	0.000	0.000	0.000
217	A	224	THR	0	-0.099	-0.054	8.999	3.176	3.176	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.042	-0.020	11.504	2.225	2.225	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.754	-0.829	9.127	-30.251	-30.251	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.877	0.916	10.950	17.407	17.407	0.000	0.000	0.000	0.000
221	A	228	PRO	0	-0.004	-0.009	8.425	1.026	1.026	0.000	0.000	0.000	0.000
222	A	229	ILE	0	-0.021	0.018	11.123	1.693	1.693	0.000	0.000	0.000	0.000
223	A	230	PHE	0	0.034	0.010	11.857	1.168	1.168	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.865	-0.909	5.211	-35.444	-35.444	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.005	-0.016	8.554	2.567	2.567	0.000	0.000	0.000	0.000
226	A	233	VAL	0	0.021	0.016	7.793	-1.312	-1.312	0.000	0.000	0.000	0.000
227	A	234	SER	0	-0.017	-0.012	8.526	-0.572	-0.572	0.000	0.000	0.000	0.000
228	A	235	THR	0	0.016	0.002	11.292	0.266	0.266	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.000	0.006	14.514	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	237	GLN	0	0.012	0.009	17.887	0.020	0.020	0.000	0.000	0.000	0.000
231	A	238	THR	0	0.001	0.000	21.453	0.220	0.220	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.019	0.003	24.714	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	240	VAL	0	-0.053	-0.013	28.509	0.025	0.025	0.000	0.000	0.000	0.000
234	A	241	PRO	0	0.053	0.038	30.314	0.164	0.164	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.913	-0.968	33.389	-7.877	-7.877	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.059	-0.040	33.231	0.133	0.133	0.000	0.000	0.000	0.000
237	A	244	HIS	0	0.091	0.043	35.981	-0.187	-0.187	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.018	0.018	37.247	0.200	0.200	0.000	0.000	0.000	0.000
239	A	246	ALA	0	-0.054	-0.024	36.366	0.073	0.073	0.000	0.000	0.000	0.000
240	A	247	ILE	0	-0.031	-0.028	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.861	-0.919	35.700	-7.735	-7.735	0.000	0.000	0.000	0.000
242	A	249	GLY	0	-0.012	-0.017	37.698	0.077	0.077	0.000	0.000	0.000	0.000
243	A	250	HIS	0	-0.018	-0.010	38.006	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.021	-0.016	38.647	0.081	0.081	0.000	0.000	0.000	0.000
245	A	252	LEU	0	0.061	0.038	41.222	0.079	0.079	0.000	0.000	0.000	0.000
246	A	253	GLU	-1	-0.825	-0.920	44.879	-6.285	-6.285	0.000	0.000	0.000	0.000
247	A	254	SER	0	-0.048	-0.037	47.297	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.005	0.002	43.162	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.058	-0.026	36.401	0.039	0.039	0.000	0.000	0.000	0.000
250	A	257	SER	0	-0.009	-0.006	40.925	0.011	0.011	0.000	0.000	0.000	0.000
251	A	258	PHE	0	-0.017	-0.022	36.533	-0.229	-0.229	0.000	0.000	0.000	0.000
252	A	259	HIS	0	0.042	0.039	39.951	0.202	0.202	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.013	-0.014	37.004	-0.244	-0.244	0.000	0.000	0.000	0.000
254	A	261	TYR	0	0.008	0.021	39.738	0.229	0.229	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.963	0.958	39.950	6.275	6.275	0.000	0.000	0.000	0.000
256	A	263	THR	0	0.025	0.014	39.511	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	264	VAL	0	0.050	0.034	34.425	-0.146	-0.146	0.000	0.000	0.000	0.000
258	A	265	PRO	0	-0.007	-0.012	34.766	-0.215	-0.215	0.000	0.000	0.000	0.000
259	A	266	THR	0	-0.039	-0.007	34.420	-0.129	-0.129	0.000	0.000	0.000	0.000
260	A	267	LEU	0	-0.008	0.005	34.369	-0.100	-0.100	0.000	0.000	0.000	0.000
261	A	268	ILE	0	0.036	0.019	29.025	-0.166	-0.166	0.000	0.000	0.000	0.000
262	A	269	SER	0	-0.036	-0.050	30.113	-0.152	-0.152	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.016	-0.013	31.185	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	271	ASN	0	0.040	0.033	27.309	0.123	0.123	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.006	0.005	25.138	-0.276	-0.276	0.000	0.000	0.000	0.000
266	A	273	LYS	1	0.890	0.934	25.163	8.946	8.946	0.000	0.000	0.000	0.000
267	A	274	THR	0	0.004	0.013	25.607	-0.106	-0.106	0.000	0.000	0.000	0.000
268	A	275	CYS	0	-0.013	-0.002	22.364	-0.157	-0.157	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.024	-0.005	20.973	-0.506	-0.506	0.000	0.000	0.000	0.000
270	A	277	SER	0	0.016	0.013	20.736	-0.369	-0.369	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.890	-0.946	20.701	-11.670	-11.670	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.055	-0.021	16.994	-0.541	-0.541	0.000	0.000	0.000	0.000
273	A	280	PHE	0	-0.010	-0.020	15.886	-0.796	-0.796	0.000	0.000	0.000	0.000
274	A	281	THR	0	0.008	0.000	17.789	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.055	-0.030	14.938	0.004	0.004	0.000	0.000	0.000	0.000
276	A	283	LEU	0	-0.039	-0.015	11.645	-0.823	-0.823	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.072	-0.031	15.210	0.434	0.434	0.000	0.000	0.000	0.000
278	A	285	ILE	0	-0.003	0.014	15.830	0.367	0.367	0.000	0.000	0.000	0.000
279	A	286	SER	0	0.007	-0.014	19.545	0.087	0.087	0.000	0.000	0.000	0.000
280	A	287	ASP	-1	-0.800	-0.890	23.144	-10.555	-10.555	0.000	0.000	0.000	0.000
281	A	288	TRP	0	0.025	0.007	20.743	-0.454	-0.454	0.000	0.000	0.000	0.000
282	A	289	ASN	0	0.000	-0.013	24.047	-0.076	-0.076	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.048	-0.030	21.310	-0.347	-0.347	0.000	0.000	0.000	0.000
284	A	291	LEU	0	-0.011	0.023	18.001	-0.601	-0.601	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.021	0.024	14.654	0.693	0.693	0.000	0.000	0.000	0.000
286	A	293	TRP	0	-0.003	-0.029	20.026	-0.240	-0.240	0.000	0.000	0.000	0.000
287	A	294	ILE	0	-0.022	-0.013	18.245	0.325	0.325	0.000	0.000	0.000	0.000
288	A	295	ALA	0	0.019	0.011	22.160	-0.202	-0.202	0.000	0.000	0.000	0.000
289	A	296	HIS	0	0.045	0.010	24.805	0.476	0.476	0.000	0.000	0.000	0.000
290	A	297	PRO	0	-0.011	0.003	26.841	0.293	0.293	0.000	0.000	0.000	0.000
291	A	298	GLY	0	-0.015	-0.010	30.299	0.250	0.250	0.000	0.000	0.000	0.000
292	A	299	GLY	0	0.068	0.012	32.405	0.284	0.284	0.000	0.000	0.000	0.000
293	A	300	PRO	0	-0.010	0.008	34.449	-0.170	-0.170	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.013	-0.006	35.832	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	302	ILE	0	0.002	0.009	31.323	0.031	0.031	0.000	0.000	0.000	0.000
296	A	303	LEU	0	0.047	0.037	29.871	-0.113	-0.113	0.000	0.000	0.000	0.000
297	A	304	ASP	-1	-0.805	-0.867	32.421	-8.432	-8.432	0.000	0.000	0.000	0.000
298	A	305	GLN	0	0.023	0.028	35.050	0.029	0.029	0.000	0.000	0.000	0.000
299	A	306	VAL	0	0.030	0.013	28.098	0.001	0.001	0.000	0.000	0.000	0.000
300	A	307	THR	0	-0.021	-0.032	30.807	-0.114	-0.114	0.000	0.000	0.000	0.000
301	A	308	ALA	0	-0.024	-0.006	31.954	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	309	LYS	1	0.880	0.945	32.523	8.085	8.085	0.000	0.000	0.000	0.000
303	A	310	VAL	0	0.003	0.008	26.565	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	311	GLY	0	-0.028	-0.010	29.612	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	312	LEU	0	-0.029	-0.012	26.184	-0.093	-0.093	0.000	0.000	0.000	0.000
306	A	313	GLU	-1	-0.878	-0.946	28.325	-9.844	-9.844	0.000	0.000	0.000	0.000
307	A	314	LYS	1	0.852	0.920	30.900	8.154	8.154	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.848	-0.939	30.520	-9.152	-9.152	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.849	0.937	23.454	11.646	11.646	0.000	0.000	0.000	0.000
310	A	317	LEU	0	-0.012	0.004	26.214	-0.306	-0.306	0.000	0.000	0.000	0.000
311	A	318	LYS	1	0.913	0.966	28.302	9.422	9.422	0.000	0.000	0.000	0.000
312	A	319	VAL	0	0.064	0.027	24.694	0.302	0.302	0.000	0.000	0.000	0.000
313	A	320	THR	0	0.025	0.005	25.763	0.022	0.022	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.805	0.860	27.873	9.191	9.191	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.050	-0.016	29.885	0.318	0.318	0.000	0.000	0.000	0.000
316	A	323	VAL	0	0.023	0.012	27.119	0.216	0.216	0.000	0.000	0.000	0.000
317	A	324	LEU	0	-0.014	-0.002	30.462	0.197	0.197	0.000	0.000	0.000	0.000
318	A	325	LYS	1	0.828	0.913	32.977	8.739	8.739	0.000	0.000	0.000	0.000
319	A	326	ASP	-1	-0.795	-0.903	32.918	-8.731	-8.731	0.000	0.000	0.000	0.000
320	A	327	TYR	0	0.045	0.017	31.004	0.021	0.021	0.000	0.000	0.000	0.000
321	A	328	GLY	0	0.030	0.025	34.235	0.140	0.140	0.000	0.000	0.000	0.000
322	A	329	ASN	0	-0.033	-0.017	32.214	-0.538	-0.538	0.000	0.000	0.000	0.000
323	A	330	MET	0	0.024	0.039	28.933	0.179	0.179	0.000	0.000	0.000	0.000
324	A	331	SER	0	0.030	-0.001	29.371	-0.284	-0.284	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.038	-0.039	24.897	-0.317	-0.317	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.042	0.014	24.576	-0.510	-0.510	0.000	0.000	0.000	0.000
327	A	334	THR	0	-0.040	-0.033	25.082	-0.239	-0.239	0.000	0.000	0.000	0.000
328	A	335	VAL	0	0.031	0.010	21.377	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	336	PHE	0	0.019	0.010	18.088	-0.370	-0.370	0.000	0.000	0.000	0.000
330	A	337	PHE	0	0.044	0.011	21.952	-0.287	-0.287	0.000	0.000	0.000	0.000
331	A	338	ILE	0	-0.063	-0.015	23.280	0.041	0.041	0.000	0.000	0.000	0.000
332	A	339	MET	0	0.005	0.012	16.291	-0.312	-0.312	0.000	0.000	0.000	0.000
333	A	340	ASP	-1	-0.832	-0.905	20.289	-13.902	-13.902	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.768	-0.863	22.075	-11.152	-11.152	0.000	0.000	0.000	0.000
335	A	342	MET	0	-0.068	-0.004	20.347	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	343	ARG	1	0.804	0.875	18.581	15.422	15.422	0.000	0.000	0.000	0.000
337	A	344	LYS	1	0.745	0.852	20.560	11.300	11.300	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.820	0.865	24.065	10.805	10.805	0.000	0.000	0.000	0.000
339	A	346	SER	0	-0.002	-0.002	21.143	0.276	0.276	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.008	0.003	21.784	0.050	0.050	0.000	0.000	0.000	0.000
341	A	348	GLU	-1	-0.848	-0.897	23.785	-10.575	-10.575	0.000	0.000	0.000	0.000
342	A	349	ASN	0	-0.072	-0.040	26.204	0.700	0.700	0.000	0.000	0.000	0.000
343	A	350	GLY	0	-0.020	0.000	25.277	0.182	0.182	0.000	0.000	0.000	0.000
344	A	351	GLN	0	-0.019	-0.007	22.496	0.040	0.040	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.042	0.014	20.048	-0.391	-0.391	0.000	0.000	0.000	0.000
346	A	353	THR	0	-0.028	-0.018	15.951	-0.665	-0.665	0.000	0.000	0.000	0.000
347	A	354	THR	0	0.000	-0.025	14.608	0.881	0.881	0.000	0.000	0.000	0.000
348	A	355	GLY	0	0.034	0.009	17.506	0.401	0.401	0.000	0.000	0.000	0.000
349	A	356	GLU	-1	-0.867	-0.948	18.460	-12.028	-12.028	0.000	0.000	0.000	0.000
350	A	357	GLY	0	-0.036	-0.012	20.096	0.580	0.580	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.017	0.011	19.035	0.027	0.027	0.000	0.000	0.000	0.000
352	A	359	GLU	-1	-0.780	-0.855	12.457	-20.370	-20.370	0.000	0.000	0.000	0.000
353	A	360	TRP	0	0.024	-0.007	9.931	-1.518	-1.518	0.000	0.000	0.000	0.000
354	A	361	GLY	0	0.072	0.018	15.344	0.940	0.940	0.000	0.000	0.000	0.000
355	A	362	VAL	0	-0.051	-0.009	16.145	-0.636	-0.636	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.007	0.013	17.550	0.452	0.452	0.000	0.000	0.000	0.000
357	A	364	PHE	0	0.006	-0.012	19.417	-0.071	-0.071	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.015	0.005	22.182	0.156	0.156	0.000	0.000	0.000	0.000
359	A	366	PHE	0	0.002	-0.009	24.241	0.055	0.055	0.000	0.000	0.000	0.000
360	A	367	GLY	0	0.010	-0.010	27.641	0.000	0.000	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.042	0.013	30.246	0.049	0.049	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.000	0.028	30.702	-0.327	-0.327	0.000	0.000	0.000	0.000
363	A	370	ILE	0	-0.003	0.007	30.050	0.229	0.229	0.000	0.000	0.000	0.000
364	A	371	THR	0	-0.036	-0.027	25.667	-0.134	-0.134	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.049	-0.042	23.701	0.078	0.078	0.000	0.000	0.000	0.000
366	A	373	GLU	-1	-0.757	-0.823	19.679	-13.920	-13.920	0.000	0.000	0.000	0.000
367	A	374	THR	0	-0.014	-0.022	18.380	0.476	0.476	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.009	-0.010	14.161	-0.486	-0.486	0.000	0.000	0.000	0.000
369	A	376	VAL	0	0.027	0.031	12.691	0.467	0.467	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.052	-0.033	12.249	-1.221	-1.221	0.000	0.000	0.000	0.000
371	A	378	ARG	1	0.805	0.886	8.075	26.354	26.354	0.000	0.000	0.000	0.000
372	A	379	SER	0	-0.073	-0.043	11.300	-1.252	-1.252	0.000	0.000	0.000	0.000
373	A	380	VAL	0	-0.013	-0.011	9.936	-1.581	-1.581	0.000	0.000	0.000	0.000
374	A	381	PRO	0	0.019	-0.009	12.212	1.432	1.432	0.000	0.000	0.000	0.000
375	A	382	VAL	0	-0.028	-0.001	15.175	-0.663	-0.663	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.008	0.003	17.436	0.832	0.832	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)