FMO DATABASE

FMODB ID: ZNVJN

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	OptH
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	-6312403.458865
FMO2-HF: Nuclear repulsion	6166369.075935
FMO2-HF: Total energy	-146034.38293
FMO2-MP2: Total energy	-146456.856932

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.
-121.532	-118.4	11.359	-5.902	-8.59	-0.064

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 : 0.895 / q_NPA : 0.946

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	0.000	0.016	3.812	-3.357	-1.176	-0.027	-1.091	-1.063	0.004
4	A	11	THR	0	-0.026	-0.029	5.740	1.142	1.142	0.000	0.000	0.000	0.000
5	A	12	VAL	0	-0.004	0.002	8.176	0.943	0.943	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.035	-0.018	9.452	-0.795	-0.795	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.002	0.004	12.623	0.755	0.755	0.000	0.000	0.000	0.000
8	A	15	ILE	0	-0.022	-0.013	16.355	-0.161	-0.161	0.000	0.000	0.000	0.000
9	A	16	GLY	0	0.003	0.022	19.352	0.336	0.336	0.000	0.000	0.000	0.000
10	A	17	THR	0	0.001	-0.002	22.843	0.128	0.128	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.010	0.003	25.964	0.170	0.170	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.000	-0.020	29.549	-0.187	-0.187	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.000	0.007	32.801	0.071	0.071	0.000	0.000	0.000	0.000
14	A	21	PRO	0	0.032	0.008	36.277	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.061	-0.012	38.730	0.207	0.207	0.000	0.000	0.000	0.000
16	A	23	CYS	0	-0.018	-0.003	39.956	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	24	TYR	0	-0.040	-0.047	40.787	0.289	0.289	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.059	0.020	41.765	-0.213	-0.213	0.000	0.000	0.000	0.000
19	A	26	GLN	0	-0.011	-0.026	41.411	0.229	0.229	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.048	-0.031	43.849	0.124	0.124	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.879	-0.934	46.925	-6.357	-6.357	0.000	0.000	0.000	0.000
22	A	29	PHE	0	-0.024	-0.010	44.412	0.088	0.088	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.007	-0.014	47.208	0.092	0.092	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.836	-0.911	49.736	-5.803	-5.803	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.032	-0.006	46.417	0.093	0.093	0.000	0.000	0.000	0.000
26	A	33	TYR	0	-0.007	-0.039	46.919	0.085	0.085	0.000	0.000	0.000	0.000
27	A	34	PHE	0	-0.011	-0.010	49.512	0.030	0.030	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.974	1.023	52.286	6.065	6.065	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.051	-0.027	49.434	0.081	0.081	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.051	-0.030	49.774	0.029	0.029	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.073	-0.021	52.798	0.101	0.101	0.000	0.000	0.000	0.000
32	A	39	SER	0	0.043	-0.004	53.801	0.069	0.069	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.885	-0.942	56.226	-5.558	-5.558	0.000	0.000	0.000	0.000
34	A	41	HIS	0	-0.022	-0.013	58.299	0.071	0.071	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.017	0.005	55.376	0.061	0.061	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.038	0.010	56.910	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	44	ASN	0	0.025	-0.005	57.180	-0.161	-0.161	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.007	0.003	52.107	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.918	0.951	52.723	5.625	5.625	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.037	-0.013	52.667	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.883	0.948	50.533	5.828	5.828	0.000	0.000	0.000	0.000
42	A	49	PHE	0	0.072	0.032	45.429	-0.106	-0.106	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.980	1.001	47.759	5.803	5.803	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.973	0.988	48.248	5.935	5.935	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.051	-0.013	42.774	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	53	CYS	0	0.010	0.001	43.741	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.919	-0.946	43.637	-6.460	-6.460	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.053	-0.025	43.619	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.030	-0.031	39.806	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.889	0.934	37.432	7.246	7.246	0.000	0.000	0.000	0.000
51	A	58	ILE	0	-0.002	0.029	36.485	-0.238	-0.238	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.976	-0.995	38.208	-7.631	-7.631	0.000	0.000	0.000	0.000
53	A	60	LYS	1	0.842	0.894	35.400	8.949	8.949	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.821	0.920	36.802	7.546	7.546	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.028	0.039	34.943	0.140	0.140	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.017	0.000	36.762	-0.143	-0.143	0.000	0.000	0.000	0.000
57	A	64	HIS	0	0.044	0.004	38.151	0.000	0.000	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.011	0.002	39.812	0.159	0.159	0.000	0.000	0.000	0.000
59	A	66	THR	0	0.065	0.039	43.173	0.007	0.007	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.874	-0.959	46.133	-5.932	-5.932	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.903	-0.954	49.219	-5.936	-5.936	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.022	0.016	44.182	0.045	0.045	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.026	-0.022	47.139	0.043	0.043	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.878	0.950	49.975	5.850	5.850	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.933	-0.959	50.448	-6.148	-6.148	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.111	-0.051	48.815	0.037	0.037	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.086	0.040	50.582	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.058	-0.056	51.101	0.054	0.054	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.051	-0.024	45.481	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.036	0.009	48.071	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.004	0.014	50.274	0.043	0.043	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.014	-0.005	47.639	-0.156	-0.156	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.953	-0.984	48.884	-6.353	-6.353	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.038	0.025	50.072	0.142	0.142	0.000	0.000	0.000	0.000
75	A	82	THR	0	0.021	0.015	49.691	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.022	-0.019	47.542	0.013	0.013	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.037	0.030	41.214	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	85	ASN	0	0.030	0.009	43.607	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.022	0.015	44.478	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.791	0.884	41.947	6.856	6.856	0.000	0.000	0.000	0.000
81	A	88	HIS	0	-0.023	-0.016	38.233	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	89	LYS	1	1.021	1.018	39.523	6.867	6.867	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.040	-0.020	40.232	-0.145	-0.145	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.023	-0.005	34.361	0.009	0.009	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.021	0.012	35.293	-0.289	-0.289	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.875	0.947	34.877	8.117	8.117	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.017	-0.017	35.475	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.010	0.002	30.973	-0.243	-0.243	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.023	0.023	30.529	-0.394	-0.394	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.935	-0.974	30.669	-9.222	-9.222	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.027	0.024	30.589	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.040	0.007	27.308	-0.340	-0.340	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.944	0.978	26.417	9.376	9.376	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.916	-0.961	27.267	-10.270	-10.270	0.000	0.000	0.000	0.000
95	A	102	ALA	0	-0.007	-0.004	24.747	-0.269	-0.269	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.045	0.007	22.643	-0.563	-0.563	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.030	-0.015	22.569	-0.513	-0.513	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.832	0.936	23.953	10.542	10.542	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.035	0.029	19.075	-0.355	-0.355	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.002	-0.016	19.142	-0.755	-0.755	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.921	0.962	19.740	11.723	11.723	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.831	-0.905	17.438	-16.782	-16.782	0.000	0.000	0.000	0.000
103	A	110	TRP	0	-0.055	-0.047	12.457	0.256	0.256	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.029	0.021	15.373	-1.023	-1.023	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.017	0.018	12.366	1.291	1.291	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.029	-0.012	17.137	0.726	0.726	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.961	0.954	18.757	11.176	11.176	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.014	-0.004	20.190	-0.322	-0.322	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.918	0.963	14.339	18.990	18.990	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.018	0.009	15.298	-1.118	-1.118	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.004	-0.015	14.072	0.314	0.314	0.000	0.000	0.000	0.000
112	A	119	HIS	0	-0.002	0.018	13.680	0.396	0.396	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.007	0.006	16.961	-0.288	-0.288	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.008	0.004	16.066	0.448	0.448	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.004	-0.001	20.162	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	123	CYS	0	-0.002	-0.006	23.571	0.173	0.173	0.000	0.000	0.000	0.000
117	A	124	CYS	0	-0.028	-0.007	25.327	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.023	0.016	29.039	0.167	0.167	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.001	-0.021	31.434	0.246	0.246	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.032	-0.006	33.443	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	128	VAL	0	-0.021	-0.009	33.760	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.874	-0.939	33.835	-8.036	-8.036	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.074	-0.008	33.446	-0.259	-0.259	0.000	0.000	0.000	0.000
124	A	131	PRO	0	-0.002	-0.021	31.742	0.181	0.181	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.108	0.059	30.505	0.148	0.148	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.015	-0.015	28.761	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.740	-0.882	24.796	-11.231	-11.231	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.026	-0.004	26.444	-0.278	-0.278	0.000	0.000	0.000	0.000
129	A	136	GLN	0	0.031	0.006	28.772	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.003	-0.002	25.573	0.054	0.054	0.000	0.000	0.000	0.000
131	A	138	THR	0	0.002	-0.005	25.180	-0.340	-0.340	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.910	0.964	26.492	9.770	9.770	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.027	-0.015	29.713	0.070	0.070	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.052	-0.030	23.914	0.108	0.108	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.954	-0.964	26.565	-11.085	-11.085	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.040	-0.010	21.647	-0.364	-0.364	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.790	-0.895	21.818	-12.777	-12.777	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.028	-0.024	23.742	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.073	-0.036	22.735	0.327	0.327	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.054	-0.005	19.266	-0.635	-0.635	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.915	0.945	16.999	16.342	16.342	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.863	0.924	19.271	10.946	10.946	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.013	0.014	17.424	0.126	0.126	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.029	0.010	22.187	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.015	-0.008	20.881	0.168	0.168	0.000	0.000	0.000	0.000
146	A	153	TYR	0	0.049	0.016	26.309	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	154	HIS	0	-0.016	-0.012	29.910	0.124	0.124	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.003	0.025	24.894	0.056	0.056	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.043	0.005	28.977	0.224	0.224	0.000	0.000	0.000	0.000
150	A	157	CYS	0	-0.056	-0.031	27.652	-0.310	-0.310	0.000	0.000	0.000	0.000
151	A	158	TYR	0	0.026	0.048	24.278	-0.300	-0.300	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.046	0.006	23.286	-0.559	-0.559	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.040	0.025	21.666	-0.429	-0.429	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.003	-0.007	18.873	-0.745	-0.745	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.027	-0.031	18.141	-0.538	-0.538	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.026	-0.017	18.515	-0.533	-0.533	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.018	0.018	14.372	-0.799	-0.799	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.849	0.914	13.710	12.992	12.992	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.031	-0.002	14.250	-0.594	-0.594	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.003	-0.023	12.909	-0.722	-0.722	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.806	0.870	6.902	27.869	27.869	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.857	-0.924	9.016	-22.678	-22.678	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.104	-0.047	10.598	-0.488	-0.488	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.015	-0.023	7.591	-0.507	-0.507	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.784	-0.865	4.837	-36.373	-36.373	0.000	0.000	0.000	0.000
166	A	173	ASN	0	-0.039	0.004	6.445	-1.326	-1.326	0.000	0.000	0.000	0.000
167	A	174	ASN	0	-0.112	-0.057	8.751	2.645	2.645	0.000	0.000	0.000	0.000
168	A	175	LYS	1	1.034	1.004	6.234	31.162	31.162	0.000	0.000	0.000	0.000
169	A	176	GLY	0	-0.013	-0.008	7.203	2.404	2.404	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.031	0.003	8.977	1.758	1.758	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.728	0.842	7.094	30.042	30.042	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.017	-0.001	11.743	1.754	1.754	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.024	0.025	14.180	-0.278	-0.278	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.023	-0.012	15.223	0.558	0.558	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.001	-0.006	18.967	0.171	0.171	0.000	0.000	0.000	0.000
176	A	183	CYS	0	-0.019	0.015	22.027	0.194	0.194	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.035	-0.047	24.735	0.172	0.172	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.737	-0.837	28.271	-10.227	-10.227	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.040	-0.008	30.915	0.168	0.168	0.000	0.000	0.000	0.000
180	A	187	THR	0	0.032	-0.022	34.638	0.125	0.125	0.000	0.000	0.000	0.000
181	A	188	THR	0	0.014	0.001	37.517	0.226	0.226	0.000	0.000	0.000	0.000
182	A	189	THR	0	-0.004	-0.015	36.883	0.304	0.304	0.000	0.000	0.000	0.000
183	A	190	CYS	0	-0.028	-0.002	37.913	0.091	0.091	0.000	0.000	0.000	0.000
184	A	191	PHE	0	0.015	0.036	40.896	0.125	0.125	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.812	0.910	43.216	7.009	7.009	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.059	0.059	46.704	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	194	PRO	0	-0.028	-0.016	48.930	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	195	SER	0	0.052	0.024	50.216	0.156	0.156	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.955	-0.993	51.213	-5.557	-5.557	0.000	0.000	0.000	0.000
190	A	197	THR	0	-0.023	-0.015	52.867	0.022	0.022	0.000	0.000	0.000	0.000
191	A	198	HIS	0	0.007	0.003	48.051	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.008	-0.022	48.080	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.868	-0.921	43.272	-6.969	-6.969	0.000	0.000	0.000	0.000
194	A	201	SER	0	0.030	0.007	43.368	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.025	0.005	43.645	-0.087	-0.087	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.031	0.006	40.107	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.013	0.006	39.427	-0.143	-0.143	0.000	0.000	0.000	0.000
198	A	205	GLN	0	-0.022	-0.009	39.998	-0.144	-0.144	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.022	-0.008	42.226	0.018	0.018	0.000	0.000	0.000	0.000
200	A	207	LEU	0	-0.033	-0.019	36.958	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	208	PHE	0	-0.043	-0.001	33.710	-0.210	-0.210	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.031	0.024	34.860	0.272	0.272	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.782	-0.865	33.733	-8.665	-8.665	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.005	-0.023	30.469	0.018	0.018	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.047	-0.004	27.264	-0.078	-0.078	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.006	0.000	22.775	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.031	-0.012	21.244	0.006	0.006	0.000	0.000	0.000	0.000
208	A	215	VAL	0	0.039	0.011	16.157	-0.110	-0.110	0.000	0.000	0.000	0.000
209	A	216	ILE	0	0.004	0.010	12.758	0.354	0.354	0.000	0.000	0.000	0.000
210	A	217	VAL	0	-0.010	-0.007	10.022	-0.743	-0.743	0.000	0.000	0.000	0.000
211	A	218	GLY	0	0.015	-0.020	8.518	1.418	1.418	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.044	0.039	2.995	-1.234	-0.878	0.058	-0.089	-0.325	0.000
213	A	220	ASP	-1	-0.963	-1.001	2.005	-83.195	-82.706	11.247	-5.079	-6.658	-0.066
214	A	221	PRO	0	0.018	0.014	3.346	6.449	6.555	0.081	0.357	-0.544	-0.002
215	A	222	ASP	-1	-0.806	-0.879	5.507	-31.341	-31.341	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.004	-0.031	6.397	3.251	3.251	0.000	0.000	0.000	0.000
217	A	224	THR	0	-0.112	-0.049	9.363	2.771	2.771	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.041	-0.021	11.750	1.951	1.951	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.765	-0.839	9.229	-28.361	-28.361	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.909	0.939	11.271	17.173	17.173	0.000	0.000	0.000	0.000
221	A	228	PRO	0	-0.011	-0.001	8.032	1.282	1.282	0.000	0.000	0.000	0.000
222	A	229	ILE	0	-0.009	0.023	10.730	1.445	1.445	0.000	0.000	0.000	0.000
223	A	230	PHE	0	0.020	-0.004	12.084	0.950	0.950	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.921	-0.947	5.807	-39.674	-39.674	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.014	-0.020	8.444	2.766	2.766	0.000	0.000	0.000	0.000
226	A	233	VAL	0	0.030	0.019	8.161	-2.317	-2.317	0.000	0.000	0.000	0.000
227	A	234	SER	0	-0.020	-0.011	8.852	-0.569	-0.569	0.000	0.000	0.000	0.000
228	A	235	THR	0	0.010	0.000	11.540	0.629	0.629	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.038	0.027	14.630	0.125	0.125	0.000	0.000	0.000	0.000
230	A	237	GLN	0	-0.027	-0.025	18.015	0.138	0.138	0.000	0.000	0.000	0.000
231	A	238	THR	0	-0.002	0.007	21.515	0.201	0.201	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.032	0.012	24.818	0.004	0.004	0.000	0.000	0.000	0.000
233	A	240	VAL	0	-0.057	-0.022	28.560	0.045	0.045	0.000	0.000	0.000	0.000
234	A	241	PRO	0	0.042	0.050	30.176	0.212	0.212	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.911	-0.965	33.271	-7.890	-7.890	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.067	-0.055	33.195	0.116	0.116	0.000	0.000	0.000	0.000
237	A	244	HIS	0	0.033	0.004	35.890	-0.178	-0.178	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.034	0.020	37.264	0.186	0.186	0.000	0.000	0.000	0.000
239	A	246	ALA	0	-0.038	-0.013	36.141	0.095	0.095	0.000	0.000	0.000	0.000
240	A	247	ILE	0	-0.037	-0.029	32.932	0.032	0.032	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.907	-0.953	35.731	-7.728	-7.728	0.000	0.000	0.000	0.000
242	A	249	GLY	0	-0.006	-0.011	37.258	0.076	0.076	0.000	0.000	0.000	0.000
243	A	250	HIS	0	0.006	0.025	37.907	-0.165	-0.165	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.010	-0.004	37.862	0.055	0.055	0.000	0.000	0.000	0.000
245	A	252	LEU	0	0.049	0.021	40.584	0.082	0.082	0.000	0.000	0.000	0.000
246	A	253	GLU	-1	-0.870	-0.941	44.209	-6.337	-6.337	0.000	0.000	0.000	0.000
247	A	254	SER	0	0.015	0.010	46.574	0.007	0.007	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.011	0.010	42.725	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.037	-0.014	36.155	0.009	0.009	0.000	0.000	0.000	0.000
250	A	257	SER	0	0.006	0.007	40.628	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	PHE	0	-0.006	-0.026	36.530	-0.211	-0.211	0.000	0.000	0.000	0.000
252	A	259	HIS	0	0.022	0.012	39.978	0.208	0.208	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.009	-0.006	36.822	-0.242	-0.242	0.000	0.000	0.000	0.000
254	A	261	TYR	0	0.057	0.052	39.703	0.204	0.204	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.965	0.958	40.201	6.345	6.345	0.000	0.000	0.000	0.000
256	A	263	THR	0	0.006	-0.005	39.661	-0.064	-0.064	0.000	0.000	0.000	0.000
257	A	264	VAL	0	0.056	0.046	34.425	-0.146	-0.146	0.000	0.000	0.000	0.000
258	A	265	PRO	0	-0.009	-0.012	34.976	-0.208	-0.208	0.000	0.000	0.000	0.000
259	A	266	THR	0	-0.004	0.011	34.915	-0.182	-0.182	0.000	0.000	0.000	0.000
260	A	267	LEU	0	-0.001	0.002	34.417	-0.108	-0.108	0.000	0.000	0.000	0.000
261	A	268	ILE	0	0.032	0.026	29.335	-0.181	-0.181	0.000	0.000	0.000	0.000
262	A	269	SER	0	-0.047	-0.038	30.487	-0.188	-0.188	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.023	-0.028	31.533	-0.141	-0.141	0.000	0.000	0.000	0.000
264	A	271	ASN	0	0.044	0.023	27.324	0.290	0.290	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.005	0.002	25.637	-0.299	-0.299	0.000	0.000	0.000	0.000
266	A	273	LYS	1	0.952	0.968	25.541	9.121	9.121	0.000	0.000	0.000	0.000
267	A	274	THR	0	0.017	0.020	25.726	-0.165	-0.165	0.000	0.000	0.000	0.000
268	A	275	CYS	0	-0.021	-0.001	22.628	-0.151	-0.151	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.015	0.001	21.279	-0.508	-0.508	0.000	0.000	0.000	0.000
270	A	277	SER	0	0.024	0.018	20.828	-0.480	-0.480	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.910	-0.952	20.680	-12.073	-12.073	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.060	-0.026	17.013	-0.563	-0.563	0.000	0.000	0.000	0.000
273	A	280	PHE	0	0.002	-0.028	16.116	-0.790	-0.790	0.000	0.000	0.000	0.000
274	A	281	THR	0	-0.004	0.012	18.073	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.052	-0.025	15.147	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	283	LEU	0	-0.035	-0.018	11.830	-0.783	-0.783	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.046	-0.015	15.537	0.264	0.264	0.000	0.000	0.000	0.000
278	A	285	ILE	0	-0.014	0.005	16.321	0.339	0.339	0.000	0.000	0.000	0.000
279	A	286	SER	0	-0.010	-0.021	19.983	0.128	0.128	0.000	0.000	0.000	0.000
280	A	287	ASP	-1	-0.841	-0.911	23.349	-10.930	-10.930	0.000	0.000	0.000	0.000
281	A	288	TRP	0	0.046	0.013	21.266	-0.431	-0.431	0.000	0.000	0.000	0.000
282	A	289	ASN	0	0.017	0.008	24.231	-0.225	-0.225	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.045	-0.033	21.779	-0.224	-0.224	0.000	0.000	0.000	0.000
284	A	291	LEU	0	0.002	0.017	18.153	-0.607	-0.607	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.034	0.036	14.921	0.815	0.815	0.000	0.000	0.000	0.000
286	A	293	TRP	0	-0.001	-0.032	20.027	-0.221	-0.221	0.000	0.000	0.000	0.000
287	A	294	ILE	0	-0.001	0.006	18.306	0.328	0.328	0.000	0.000	0.000	0.000
288	A	295	ALA	0	0.007	0.007	21.994	-0.217	-0.217	0.000	0.000	0.000	0.000
289	A	296	HIS	0	0.037	0.009	24.730	0.532	0.532	0.000	0.000	0.000	0.000
290	A	297	PRO	0	-0.004	-0.003	26.666	0.254	0.254	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.001	-0.004	30.193	0.214	0.214	0.000	0.000	0.000	0.000
292	A	299	GLY	0	0.065	0.014	32.409	0.282	0.282	0.000	0.000	0.000	0.000
293	A	300	PRO	0	-0.009	0.004	34.358	-0.209	-0.209	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.043	0.013	36.080	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	302	ILE	0	0.009	0.010	31.284	0.013	0.013	0.000	0.000	0.000	0.000
296	A	303	LEU	0	0.029	0.023	29.864	-0.146	-0.146	0.000	0.000	0.000	0.000
297	A	304	ASP	-1	-0.879	-0.930	32.521	-8.367	-8.367	0.000	0.000	0.000	0.000
298	A	305	GLN	0	-0.023	-0.024	35.062	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	306	VAL	0	0.030	0.017	28.240	0.008	0.008	0.000	0.000	0.000	0.000
300	A	307	THR	0	-0.014	-0.017	31.053	-0.170	-0.170	0.000	0.000	0.000	0.000
301	A	308	ALA	0	-0.038	-0.016	32.068	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	309	LYS	1	0.892	0.952	32.837	8.230	8.230	0.000	0.000	0.000	0.000
303	A	310	VAL	0	-0.024	-0.011	27.125	-0.017	-0.017	0.000	0.000	0.000	0.000
304	A	311	GLY	0	-0.021	0.002	30.005	-0.121	-0.121	0.000	0.000	0.000	0.000
305	A	312	LEU	0	-0.049	-0.014	26.531	-0.086	-0.086	0.000	0.000	0.000	0.000
306	A	313	GLU	-1	-0.896	-0.958	29.276	-9.987	-9.987	0.000	0.000	0.000	0.000
307	A	314	LYS	1	0.881	0.929	31.036	8.435	8.435	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.874	-0.957	30.717	-9.202	-9.202	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.906	0.977	23.726	11.892	11.892	0.000	0.000	0.000	0.000
310	A	317	LEU	0	-0.021	-0.004	26.425	-0.320	-0.320	0.000	0.000	0.000	0.000
311	A	318	LYS	1	0.948	0.985	28.324	9.935	9.935	0.000	0.000	0.000	0.000
312	A	319	VAL	0	0.066	0.026	24.775	0.344	0.344	0.000	0.000	0.000	0.000
313	A	320	THR	0	0.028	0.010	25.885	0.039	0.039	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.855	0.912	27.880	9.314	9.314	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.050	-0.036	30.102	0.424	0.424	0.000	0.000	0.000	0.000
316	A	323	VAL	0	0.045	0.032	27.013	0.203	0.203	0.000	0.000	0.000	0.000
317	A	324	LEU	0	-0.014	0.002	30.389	0.204	0.204	0.000	0.000	0.000	0.000
318	A	325	LYS	1	0.900	0.947	32.775	8.941	8.941	0.000	0.000	0.000	0.000
319	A	326	ASP	-1	-0.812	-0.879	32.801	-8.968	-8.968	0.000	0.000	0.000	0.000
320	A	327	TYR	0	0.004	-0.010	30.500	0.035	0.035	0.000	0.000	0.000	0.000
321	A	328	GLY	0	0.030	0.022	33.877	0.129	0.129	0.000	0.000	0.000	0.000
322	A	329	ASN	0	-0.062	-0.017	31.859	-0.521	-0.521	0.000	0.000	0.000	0.000
323	A	330	MET	0	0.036	0.034	28.727	0.227	0.227	0.000	0.000	0.000	0.000
324	A	331	SER	0	0.020	-0.022	29.388	-0.203	-0.203	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.058	-0.056	24.706	-0.346	-0.346	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.041	0.024	24.315	-0.529	-0.529	0.000	0.000	0.000	0.000
327	A	334	THR	0	-0.029	-0.019	24.799	-0.223	-0.223	0.000	0.000	0.000	0.000
328	A	335	VAL	0	0.042	0.012	21.461	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	336	PHE	0	0.027	0.007	17.731	-0.394	-0.394	0.000	0.000	0.000	0.000
330	A	337	PHE	0	0.033	0.016	21.819	-0.264	-0.264	0.000	0.000	0.000	0.000
331	A	338	ILE	0	-0.058	-0.021	23.150	0.044	0.044	0.000	0.000	0.000	0.000
332	A	339	MET	0	-0.015	0.005	16.199	-0.266	-0.266	0.000	0.000	0.000	0.000
333	A	340	ASP	-1	-0.857	-0.932	20.480	-14.004	-14.004	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.815	-0.906	21.863	-11.209	-11.209	0.000	0.000	0.000	0.000
335	A	342	MET	0	-0.063	-0.007	20.763	-0.057	-0.057	0.000	0.000	0.000	0.000
336	A	343	ARG	1	0.826	0.906	18.240	15.620	15.620	0.000	0.000	0.000	0.000
337	A	344	LYS	1	0.830	0.919	20.868	11.141	11.141	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.858	0.896	24.062	10.940	10.940	0.000	0.000	0.000	0.000
339	A	346	SER	0	0.016	0.006	21.665	0.270	0.270	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.027	0.000	21.689	0.064	0.064	0.000	0.000	0.000	0.000
341	A	348	GLU	-1	-0.902	-0.940	23.771	-10.589	-10.589	0.000	0.000	0.000	0.000
342	A	349	ASN	0	-0.087	-0.033	26.693	0.716	0.716	0.000	0.000	0.000	0.000
343	A	350	GLY	0	-0.014	0.000	25.180	0.143	0.143	0.000	0.000	0.000	0.000
344	A	351	GLN	0	-0.019	-0.019	22.861	-0.253	-0.253	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.047	0.016	19.451	-0.311	-0.311	0.000	0.000	0.000	0.000
346	A	353	THR	0	-0.022	-0.010	16.223	-0.723	-0.723	0.000	0.000	0.000	0.000
347	A	354	THR	0	0.009	-0.019	14.919	0.983	0.983	0.000	0.000	0.000	0.000
348	A	355	GLY	0	0.020	-0.001	17.553	0.520	0.520	0.000	0.000	0.000	0.000
349	A	356	GLU	-1	-0.915	-0.971	18.554	-12.158	-12.158	0.000	0.000	0.000	0.000
350	A	357	GLY	0	-0.060	-0.025	20.310	0.555	0.555	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.039	0.000	19.298	-0.034	-0.034	0.000	0.000	0.000	0.000
352	A	359	GLU	-1	-0.847	-0.888	13.305	-21.097	-21.097	0.000	0.000	0.000	0.000
353	A	360	TRP	0	0.038	0.011	10.722	-1.662	-1.662	0.000	0.000	0.000	0.000
354	A	361	GLY	0	0.054	0.015	15.290	1.047	1.047	0.000	0.000	0.000	0.000
355	A	362	VAL	0	-0.035	-0.003	16.329	-0.641	-0.641	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.005	0.005	17.742	0.508	0.508	0.000	0.000	0.000	0.000
357	A	364	PHE	0	-0.016	-0.022	19.467	-0.057	-0.057	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.006	0.008	22.481	0.211	0.211	0.000	0.000	0.000	0.000
359	A	366	PHE	0	0.004	-0.015	24.175	0.067	0.067	0.000	0.000	0.000	0.000
360	A	367	GLY	0	0.003	-0.016	27.577	0.037	0.037	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.044	0.011	29.828	0.058	0.058	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.004	0.024	30.307	-0.338	-0.338	0.000	0.000	0.000	0.000
363	A	370	ILE	0	0.009	0.005	29.977	0.238	0.238	0.000	0.000	0.000	0.000
364	A	371	THR	0	-0.027	-0.008	25.362	-0.112	-0.112	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.047	-0.030	23.565	0.055	0.055	0.000	0.000	0.000	0.000
366	A	373	GLU	-1	-0.767	-0.849	20.100	-13.740	-13.740	0.000	0.000	0.000	0.000
367	A	374	THR	0	-0.007	-0.022	18.279	0.365	0.365	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.007	-0.008	14.010	-0.497	-0.497	0.000	0.000	0.000	0.000
369	A	376	VAL	0	0.028	0.029	12.881	0.530	0.530	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.045	-0.032	12.230	-1.352	-1.352	0.000	0.000	0.000	0.000
371	A	378	ARG	1	0.920	0.961	8.553	26.596	26.596	0.000	0.000	0.000	0.000
372	A	379	SER	0	-0.085	-0.053	11.471	-1.191	-1.191	0.000	0.000	0.000	0.000
373	A	380	VAL	0	-0.015	-0.009	10.166	-1.840	-1.840	0.000	0.000	0.000	0.000
374	A	381	PRO	0	0.013	-0.019	11.491	1.656	1.656	0.000	0.000	0.000	0.000
375	A	382	VAL	0	-0.016	0.004	14.457	-0.648	-0.648	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.013	0.000	16.703	0.855	0.855	0.000	0.000	0.000	0.000

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