FMO DATABASE

FMODB ID: RY8Z8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6312870.622878
FMO2-HF: Nuclear repulsion	6166835.015879
FMO2-HF: Total energy	-146035.606999
FMO2-MP2: Total energy	-146458.041723

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.
-117.197	-117.282	14.102	-4.993	-9.023	-0.052

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 : 0.898 / q_NPA : 0.949

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	0.009	3.812	-3.474	-1.251	-0.027	-1.126	-1.069	0.004
4	A	11	THR	0	-0.037	-0.029	5.842	1.393	1.393	0.000	0.000	0.000	0.000
5	A	12	VAL	0	0.000	0.000	8.265	0.891	0.891	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.028	-0.032	9.676	-1.333	-1.333	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.001	0.005	12.683	0.736	0.736	0.000	0.000	0.000	0.000
8	A	15	ILE	0	-0.018	-0.012	16.420	-0.128	-0.128	0.000	0.000	0.000	0.000
9	A	16	GLY	0	-0.007	0.020	19.427	0.325	0.325	0.000	0.000	0.000	0.000
10	A	17	THR	0	0.005	-0.001	22.920	0.070	0.070	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.025	0.021	26.047	0.179	0.179	0.000	0.000	0.000	0.000
12	A	19	ASN	0	0.003	-0.027	29.634	-0.206	-0.206	0.000	0.000	0.000	0.000
13	A	20	PRO	0	0.007	0.008	32.890	0.066	0.066	0.000	0.000	0.000	0.000
14	A	21	PRO	0	0.027	0.010	36.368	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	22	ASN	0	-0.071	-0.031	38.814	0.203	0.203	0.000	0.000	0.000	0.000
16	A	23	CYS	0	-0.020	-0.002	40.052	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	24	TYR	0	-0.034	-0.041	40.874	0.285	0.285	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.045	0.018	41.806	-0.230	-0.230	0.000	0.000	0.000	0.000
19	A	26	GLN	0	-0.011	-0.025	41.113	0.207	0.207	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.040	-0.025	43.855	0.125	0.125	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.888	-0.944	46.967	-6.374	-6.374	0.000	0.000	0.000	0.000
22	A	29	PHE	0	-0.014	-0.007	44.211	0.091	0.091	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.004	-0.011	47.249	0.085	0.085	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.857	-0.932	49.738	-5.791	-5.791	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.018	0.000	46.613	0.096	0.096	0.000	0.000	0.000	0.000
26	A	33	TYR	0	-0.036	-0.060	47.046	0.082	0.082	0.000	0.000	0.000	0.000
27	A	34	PHE	0	0.018	-0.005	49.613	0.040	0.040	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.910	0.979	52.668	6.042	6.042	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.049	-0.027	49.420	0.084	0.084	0.000	0.000	0.000	0.000
30	A	37	THR	0	-0.022	-0.006	49.846	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.083	-0.026	52.905	0.132	0.132	0.000	0.000	0.000	0.000
32	A	39	SER	0	0.016	-0.014	54.190	0.018	0.018	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.804	-0.898	56.226	-5.594	-5.594	0.000	0.000	0.000	0.000
34	A	41	HIS	0	-0.021	-0.005	58.299	0.046	0.046	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.024	-0.002	55.705	0.061	0.061	0.000	0.000	0.000	0.000
36	A	43	ILE	0	0.058	0.017	56.904	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	44	ASN	0	0.022	0.003	56.862	-0.173	-0.173	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.010	-0.011	51.927	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.874	0.939	52.715	5.592	5.592	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.030	-0.015	52.662	-0.099	-0.099	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.781	0.907	50.622	5.683	5.683	0.000	0.000	0.000	0.000
42	A	49	PHE	0	0.091	0.037	45.428	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.965	1.001	47.753	5.885	5.885	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.987	0.997	48.243	5.870	5.870	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.033	-0.006	42.739	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	53	CYS	0	0.014	0.005	43.742	-0.211	-0.211	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.891	-0.933	43.633	-6.444	-6.444	0.000	0.000	0.000	0.000
48	A	55	ASN	0	-0.102	-0.063	43.565	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.002	-0.016	39.794	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.849	0.918	37.469	7.164	7.164	0.000	0.000	0.000	0.000
51	A	58	ILE	0	-0.004	0.028	36.432	-0.230	-0.230	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.886	-0.937	38.212	-7.795	-7.795	0.000	0.000	0.000	0.000
53	A	60	LYS	1	0.829	0.895	35.405	8.957	8.957	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.814	0.912	36.895	7.526	7.526	0.000	0.000	0.000	0.000
55	A	62	TYR	0	0.033	0.031	34.927	0.152	0.152	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.025	-0.001	36.858	-0.136	-0.136	0.000	0.000	0.000	0.000
57	A	64	HIS	0	0.036	0.000	38.207	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.009	0.002	39.912	0.157	0.157	0.000	0.000	0.000	0.000
59	A	66	THR	0	0.066	0.039	43.275	0.015	0.015	0.000	0.000	0.000	0.000
60	A	67	GLU	-1	-0.788	-0.890	46.231	-5.906	-5.906	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.902	-0.954	49.513	-5.903	-5.903	0.000	0.000	0.000	0.000
62	A	69	ILE	0	0.012	0.012	44.201	0.050	0.050	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.020	-0.018	47.021	0.047	0.047	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.841	0.918	50.081	5.896	5.896	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.941	-0.961	50.094	-6.184	-6.184	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.112	-0.057	49.128	0.010	0.010	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.091	0.041	50.713	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	75	ASN	0	-0.067	-0.047	51.501	0.051	0.051	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.042	-0.021	45.624	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.032	0.010	48.208	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.001	0.011	50.384	0.046	0.046	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.020	-0.010	47.601	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.863	-0.916	48.805	-6.521	-6.521	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.027	0.018	50.231	0.146	0.146	0.000	0.000	0.000	0.000
75	A	82	THR	0	0.026	0.026	49.945	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.021	-0.033	47.826	0.015	0.015	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.013	0.021	41.493	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	85	ASN	0	0.027	0.006	43.856	-0.207	-0.207	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.031	0.017	44.722	-0.112	-0.112	0.000	0.000	0.000	0.000
80	A	87	ARG	1	0.800	0.892	42.187	6.842	6.842	0.000	0.000	0.000	0.000
81	A	88	HIS	0	-0.028	-0.022	38.391	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	89	LYS	1	1.007	1.011	39.765	6.851	6.851	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.019	-0.003	40.469	-0.147	-0.147	0.000	0.000	0.000	0.000
84	A	91	GLN	0	-0.026	-0.013	34.718	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.016	0.008	35.527	-0.287	-0.287	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.841	0.912	35.111	8.116	8.116	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.017	-0.017	35.594	-0.167	-0.167	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.003	0.003	31.112	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.029	0.030	30.632	-0.400	-0.400	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.824	-0.894	30.765	-9.265	-9.265	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.020	0.024	30.633	-0.167	-0.167	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.039	0.007	27.406	-0.336	-0.336	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.892	0.937	26.510	9.067	9.067	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.883	-0.928	27.349	-10.313	-10.313	0.000	0.000	0.000	0.000
95	A	102	ALA	0	-0.005	-0.001	24.911	-0.270	-0.270	0.000	0.000	0.000	0.000
96	A	103	ALA	0	0.051	0.008	22.729	-0.569	-0.569	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.023	-0.010	22.645	-0.540	-0.540	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.770	0.878	23.961	10.537	10.537	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.023	0.022	19.198	-0.376	-0.376	0.000	0.000	0.000	0.000
100	A	107	ILE	0	0.007	-0.014	19.203	-0.797	-0.797	0.000	0.000	0.000	0.000
101	A	108	LYS	1	0.922	0.964	19.630	11.679	11.679	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.801	-0.872	17.869	-16.886	-16.886	0.000	0.000	0.000	0.000
103	A	110	TRP	0	-0.058	-0.047	12.285	0.190	0.190	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.032	0.024	15.282	-1.069	-1.069	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.018	0.014	12.071	1.319	1.319	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.017	-0.006	16.891	0.740	0.740	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.853	0.881	18.569	11.145	11.145	0.000	0.000	0.000	0.000
108	A	115	SER	0	-0.009	-0.005	20.268	-0.278	-0.278	0.000	0.000	0.000	0.000
109	A	116	LYS	1	0.900	0.958	14.164	19.891	19.891	0.000	0.000	0.000	0.000
110	A	117	ILE	0	-0.022	0.007	15.575	-1.115	-1.115	0.000	0.000	0.000	0.000
111	A	118	THR	0	0.001	-0.013	14.236	0.383	0.383	0.000	0.000	0.000	0.000
112	A	119	HIS	0	-0.001	0.009	13.955	0.362	0.362	0.000	0.000	0.000	0.000
113	A	120	LEU	0	-0.012	0.004	17.165	-0.296	-0.296	0.000	0.000	0.000	0.000
114	A	121	ILE	0	0.001	0.008	16.207	0.479	0.479	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.004	-0.003	20.403	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	123	CYS	0	-0.009	-0.008	23.813	0.180	0.180	0.000	0.000	0.000	0.000
117	A	124	CYS	0	-0.059	-0.023	25.579	0.015	0.015	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.026	0.015	29.291	0.172	0.172	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.003	-0.018	31.642	0.243	0.243	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.040	0.002	33.692	-0.137	-0.137	0.000	0.000	0.000	0.000
121	A	128	VAL	0	-0.026	-0.014	34.044	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.866	-0.933	34.082	-8.111	-8.111	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.067	-0.006	33.681	-0.269	-0.269	0.000	0.000	0.000	0.000
124	A	131	PRO	0	0.003	-0.018	31.904	0.181	0.181	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.095	0.053	30.740	0.148	0.148	0.000	0.000	0.000	0.000
126	A	133	ALA	0	0.036	-0.003	29.040	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.743	-0.880	24.981	-11.249	-11.249	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.014	0.009	26.659	-0.288	-0.288	0.000	0.000	0.000	0.000
129	A	136	GLN	0	0.024	0.004	28.985	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	137	LEU	0	0.001	-0.001	25.812	0.045	0.045	0.000	0.000	0.000	0.000
131	A	138	THR	0	-0.009	-0.015	25.328	-0.354	-0.354	0.000	0.000	0.000	0.000
132	A	139	LYS	1	0.896	0.956	26.688	9.866	9.866	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.039	-0.020	29.899	0.078	0.078	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.032	-0.012	24.182	0.079	0.079	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.871	-0.904	26.551	-11.334	-11.334	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.018	0.000	21.683	-0.348	-0.348	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.768	-0.877	21.986	-12.758	-12.758	0.000	0.000	0.000	0.000
138	A	145	PRO	0	-0.021	-0.018	23.981	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.076	-0.046	22.462	0.387	0.387	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.056	-0.010	19.438	-0.669	-0.669	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.870	0.927	17.542	15.934	15.934	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.866	0.926	19.480	11.055	11.055	0.000	0.000	0.000	0.000
143	A	150	PHE	0	0.011	0.010	17.793	0.129	0.129	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.027	0.010	22.422	-0.193	-0.193	0.000	0.000	0.000	0.000
145	A	152	PHE	0	-0.006	-0.005	21.200	0.178	0.178	0.000	0.000	0.000	0.000
146	A	153	TYR	0	0.015	-0.003	26.559	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	154	HIS	0	-0.009	-0.008	30.163	0.104	0.104	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.001	0.029	25.124	0.061	0.061	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.041	0.004	29.027	0.224	0.224	0.000	0.000	0.000	0.000
150	A	157	CYS	0	-0.049	-0.031	27.652	-0.312	-0.312	0.000	0.000	0.000	0.000
151	A	158	TYR	0	0.032	0.048	24.199	-0.303	-0.303	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.045	0.003	23.286	-0.544	-0.544	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.027	0.021	21.664	-0.420	-0.420	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.002	-0.007	18.873	-0.731	-0.731	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.020	-0.040	18.141	-0.515	-0.515	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.033	-0.019	18.546	-0.510	-0.510	0.000	0.000	0.000	0.000
157	A	164	LEU	0	0.015	0.016	14.234	-0.797	-0.797	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.836	0.891	13.710	12.956	12.956	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.021	0.004	14.223	-0.563	-0.563	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.010	-0.026	13.206	-0.732	-0.732	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.832	0.888	6.959	27.199	27.199	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.870	-0.928	9.207	-22.115	-22.115	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.086	-0.042	10.710	-0.557	-0.557	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.011	-0.015	7.870	-0.584	-0.584	0.000	0.000	0.000	0.000
165	A	172	GLU	-1	-0.796	-0.867	4.792	-36.328	-36.147	-0.001	-0.022	-0.158	0.000
166	A	173	ASN	0	-0.051	-0.002	6.653	-0.868	-0.868	0.000	0.000	0.000	0.000
167	A	174	ASN	0	-0.116	-0.063	8.912	2.719	2.719	0.000	0.000	0.000	0.000
168	A	175	LYS	1	1.038	1.006	5.660	35.521	35.521	0.000	0.000	0.000	0.000
169	A	176	GLY	0	-0.014	-0.008	7.543	2.325	2.325	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.031	0.001	9.378	1.713	1.713	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.708	0.828	6.721	31.307	31.307	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.012	-0.003	11.877	1.780	1.780	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.021	0.024	14.397	-0.272	-0.272	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.018	-0.013	15.310	0.561	0.561	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.006	-0.002	19.152	0.180	0.180	0.000	0.000	0.000	0.000
176	A	183	CYS	0	0.005	0.027	22.799	0.076	0.076	0.000	0.000	0.000	0.000
177	A	184	SER	0	-0.048	-0.054	24.845	0.179	0.179	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.724	-0.828	28.379	-10.251	-10.251	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.022	0.003	31.024	0.141	0.141	0.000	0.000	0.000	0.000
180	A	187	THR	0	0.021	-0.032	34.746	0.126	0.126	0.000	0.000	0.000	0.000
181	A	188	THR	0	0.017	0.000	37.627	0.259	0.259	0.000	0.000	0.000	0.000
182	A	189	THR	0	-0.014	-0.017	36.933	0.296	0.296	0.000	0.000	0.000	0.000
183	A	190	CYS	0	0.001	0.006	38.652	0.046	0.046	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.001	0.031	40.965	0.122	0.122	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.838	0.922	43.281	6.992	6.992	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.066	0.061	46.704	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	194	PRO	0	-0.036	-0.016	48.930	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	195	SER	0	0.030	0.002	50.220	0.159	0.159	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.835	-0.933	51.213	-5.685	-5.685	0.000	0.000	0.000	0.000
190	A	197	THR	0	-0.035	-0.022	52.850	0.029	0.029	0.000	0.000	0.000	0.000
191	A	198	HIS	0	-0.001	0.010	48.061	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.004	-0.008	48.080	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.846	-0.907	43.281	-6.965	-6.965	0.000	0.000	0.000	0.000
194	A	201	SER	0	0.032	0.002	43.345	-0.125	-0.125	0.000	0.000	0.000	0.000
195	A	202	MET	0	-0.023	0.007	43.645	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.016	0.000	40.141	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.023	0.013	39.426	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	205	GLN	0	-0.024	-0.006	39.998	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.014	-0.003	42.223	0.019	0.019	0.000	0.000	0.000	0.000
200	A	207	LEU	0	-0.035	-0.019	36.936	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	208	PHE	0	-0.033	0.007	33.782	-0.211	-0.211	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.033	0.024	34.924	0.270	0.270	0.000	0.000	0.000	0.000
203	A	210	ASP	-1	-0.788	-0.863	33.834	-8.632	-8.632	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.018	-0.012	30.564	0.017	0.017	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.055	-0.008	27.403	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	213	ALA	0	0.005	-0.001	22.939	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.027	-0.009	21.332	0.012	0.012	0.000	0.000	0.000	0.000
208	A	215	VAL	0	0.029	0.007	16.236	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	216	ILE	0	-0.001	0.009	12.959	0.332	0.332	0.000	0.000	0.000	0.000
210	A	217	VAL	0	-0.003	-0.005	10.252	-0.752	-0.752	0.000	0.000	0.000	0.000
211	A	218	GLY	0	0.023	0.003	8.612	1.371	1.371	0.000	0.000	0.000	0.000
212	A	219	ALA	0	0.053	0.045	3.275	-1.228	-0.952	0.019	-0.066	-0.229	0.000
213	A	220	ASP	-1	-0.973	-1.003	2.138	-85.023	-87.178	14.040	-4.830	-7.055	-0.054
214	A	221	PRO	0	0.033	0.021	2.952	7.221	6.611	0.071	1.051	-0.512	-0.002
215	A	222	ASP	-1	-0.813	-0.880	5.644	-32.667	-32.667	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.015	-0.034	6.070	3.432	3.432	0.000	0.000	0.000	0.000
217	A	224	THR	0	-0.109	-0.052	9.083	2.951	2.951	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.044	-0.027	11.833	2.037	2.037	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.763	-0.835	9.027	-28.748	-28.748	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.888	0.928	11.278	17.582	17.582	0.000	0.000	0.000	0.000
221	A	228	PRO	0	-0.012	-0.003	8.421	1.260	1.260	0.000	0.000	0.000	0.000
222	A	229	ILE	0	-0.007	0.020	11.056	1.469	1.469	0.000	0.000	0.000	0.000
223	A	230	PHE	0	0.031	0.004	12.091	0.935	0.935	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.883	-0.920	5.684	-37.808	-37.808	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.012	-0.018	8.443	2.721	2.721	0.000	0.000	0.000	0.000
226	A	233	VAL	0	0.025	0.014	8.173	-2.232	-2.232	0.000	0.000	0.000	0.000
227	A	234	SER	0	-0.015	-0.010	8.869	-0.505	-0.505	0.000	0.000	0.000	0.000
228	A	235	THR	0	0.016	0.007	11.559	0.222	0.222	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.012	0.013	14.654	0.101	0.101	0.000	0.000	0.000	0.000
230	A	237	GLN	0	0.020	0.005	18.038	0.005	0.005	0.000	0.000	0.000	0.000
231	A	238	THR	0	-0.009	0.000	21.541	0.212	0.212	0.000	0.000	0.000	0.000
232	A	239	ILE	0	0.029	0.012	24.842	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	VAL	0	-0.050	-0.018	28.584	0.051	0.051	0.000	0.000	0.000	0.000
234	A	241	PRO	0	0.061	0.045	30.250	0.189	0.189	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.927	-0.969	33.292	-7.929	-7.929	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.052	-0.043	33.200	0.110	0.110	0.000	0.000	0.000	0.000
237	A	244	HIS	0	0.051	0.017	35.913	-0.181	-0.181	0.000	0.000	0.000	0.000
238	A	245	GLY	0	0.036	0.016	37.283	0.192	0.192	0.000	0.000	0.000	0.000
239	A	246	ALA	0	-0.038	-0.014	36.214	0.094	0.094	0.000	0.000	0.000	0.000
240	A	247	ILE	0	-0.047	-0.033	32.844	0.032	0.032	0.000	0.000	0.000	0.000
241	A	248	GLU	-1	-0.880	-0.930	35.759	-7.689	-7.689	0.000	0.000	0.000	0.000
242	A	249	GLY	0	-0.011	-0.013	37.258	0.077	0.077	0.000	0.000	0.000	0.000
243	A	250	HIS	0	-0.016	0.002	37.907	-0.154	-0.154	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.024	-0.007	38.144	0.050	0.050	0.000	0.000	0.000	0.000
245	A	252	LEU	0	0.065	0.028	40.810	0.079	0.079	0.000	0.000	0.000	0.000
246	A	253	GLU	-1	-0.869	-0.945	44.462	-6.286	-6.286	0.000	0.000	0.000	0.000
247	A	254	SER	0	-0.045	-0.044	46.808	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.005	0.010	42.979	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.048	-0.024	36.209	0.002	0.002	0.000	0.000	0.000	0.000
250	A	257	SER	0	-0.008	-0.010	40.753	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	PHE	0	0.001	-0.023	36.495	-0.221	-0.221	0.000	0.000	0.000	0.000
252	A	259	HIS	0	0.026	0.027	39.971	0.188	0.188	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.024	-0.016	36.837	-0.247	-0.247	0.000	0.000	0.000	0.000
254	A	261	TYR	0	0.034	0.043	39.740	0.223	0.223	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.961	0.957	40.223	6.333	6.333	0.000	0.000	0.000	0.000
256	A	263	THR	0	0.017	-0.001	39.638	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	264	VAL	0	0.052	0.042	34.460	-0.150	-0.150	0.000	0.000	0.000	0.000
258	A	265	PRO	0	0.011	-0.002	34.994	-0.211	-0.211	0.000	0.000	0.000	0.000
259	A	266	THR	0	-0.040	0.001	34.930	-0.111	-0.111	0.000	0.000	0.000	0.000
260	A	267	LEU	0	0.003	0.005	34.437	-0.105	-0.105	0.000	0.000	0.000	0.000
261	A	268	ILE	0	0.027	0.020	29.352	-0.180	-0.180	0.000	0.000	0.000	0.000
262	A	269	SER	0	-0.035	-0.045	30.502	-0.167	-0.167	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.014	-0.016	31.544	-0.095	-0.095	0.000	0.000	0.000	0.000
264	A	271	ASN	0	0.034	0.022	27.485	0.193	0.193	0.000	0.000	0.000	0.000
265	A	272	ILE	0	0.005	0.008	25.590	-0.277	-0.277	0.000	0.000	0.000	0.000
266	A	273	LYS	1	0.910	0.946	25.551	9.070	9.070	0.000	0.000	0.000	0.000
267	A	274	THR	0	0.019	0.021	25.733	-0.164	-0.164	0.000	0.000	0.000	0.000
268	A	275	CYS	0	-0.011	0.006	22.689	-0.143	-0.143	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.022	-0.003	21.291	-0.505	-0.505	0.000	0.000	0.000	0.000
270	A	277	SER	0	0.021	0.017	20.834	-0.465	-0.465	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.912	-0.949	20.755	-11.930	-11.930	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.060	-0.025	17.134	-0.553	-0.553	0.000	0.000	0.000	0.000
273	A	280	PHE	0	0.008	-0.024	16.194	-0.769	-0.769	0.000	0.000	0.000	0.000
274	A	281	THR	0	-0.001	0.004	18.075	-0.058	-0.058	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.051	-0.023	15.043	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	283	LEU	0	-0.042	-0.021	11.874	-0.748	-0.748	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.071	-0.028	15.530	0.404	0.404	0.000	0.000	0.000	0.000
278	A	285	ILE	0	0.001	0.012	16.281	0.321	0.321	0.000	0.000	0.000	0.000
279	A	286	SER	0	0.003	-0.016	19.975	0.120	0.120	0.000	0.000	0.000	0.000
280	A	287	ASP	-1	-0.833	-0.907	23.336	-10.881	-10.881	0.000	0.000	0.000	0.000
281	A	288	TRP	0	0.041	0.009	21.257	-0.425	-0.425	0.000	0.000	0.000	0.000
282	A	289	ASN	0	0.018	0.001	24.200	-0.217	-0.217	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.045	-0.030	21.724	-0.232	-0.232	0.000	0.000	0.000	0.000
284	A	291	LEU	0	-0.017	0.009	18.139	-0.593	-0.593	0.000	0.000	0.000	0.000
285	A	292	PHE	0	0.035	0.028	14.911	0.759	0.759	0.000	0.000	0.000	0.000
286	A	293	TRP	0	-0.009	-0.035	20.007	-0.225	-0.225	0.000	0.000	0.000	0.000
287	A	294	ILE	0	-0.007	0.003	18.292	0.315	0.315	0.000	0.000	0.000	0.000
288	A	295	ALA	0	0.005	0.007	21.979	-0.209	-0.209	0.000	0.000	0.000	0.000
289	A	296	HIS	0	0.034	0.009	24.714	0.540	0.540	0.000	0.000	0.000	0.000
290	A	297	PRO	0	-0.004	-0.002	26.654	0.255	0.255	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.006	0.004	30.182	0.209	0.209	0.000	0.000	0.000	0.000
292	A	299	GLY	0	0.056	0.007	32.396	0.283	0.283	0.000	0.000	0.000	0.000
293	A	300	PRO	0	-0.004	0.007	34.343	-0.196	-0.196	0.000	0.000	0.000	0.000
294	A	301	ALA	0	0.028	0.008	36.062	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	302	ILE	0	0.007	0.005	31.384	0.012	0.012	0.000	0.000	0.000	0.000
296	A	303	LEU	0	0.038	0.033	29.855	-0.147	-0.147	0.000	0.000	0.000	0.000
297	A	304	ASP	-1	-0.848	-0.888	32.501	-8.414	-8.414	0.000	0.000	0.000	0.000
298	A	305	GLN	0	0.005	-0.007	35.239	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	306	VAL	0	0.030	0.015	28.204	0.011	0.011	0.000	0.000	0.000	0.000
300	A	307	THR	0	-0.022	-0.029	31.021	-0.162	-0.162	0.000	0.000	0.000	0.000
301	A	308	ALA	0	-0.026	-0.009	32.041	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	309	LYS	1	0.888	0.950	32.927	8.175	8.175	0.000	0.000	0.000	0.000
303	A	310	VAL	0	-0.021	-0.009	27.019	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	311	GLY	0	-0.018	0.001	30.006	-0.118	-0.118	0.000	0.000	0.000	0.000
305	A	312	LEU	0	-0.041	-0.010	26.378	-0.073	-0.073	0.000	0.000	0.000	0.000
306	A	313	GLU	-1	-0.884	-0.950	28.624	-10.046	-10.046	0.000	0.000	0.000	0.000
307	A	314	LYS	1	0.888	0.931	31.015	8.367	8.367	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.860	-0.947	30.732	-9.174	-9.174	0.000	0.000	0.000	0.000
309	A	316	LYS	1	0.902	0.977	23.871	11.743	11.743	0.000	0.000	0.000	0.000
310	A	317	LEU	0	-0.022	-0.005	26.354	-0.303	-0.303	0.000	0.000	0.000	0.000
311	A	318	LYS	1	0.941	0.982	28.312	9.767	9.767	0.000	0.000	0.000	0.000
312	A	319	VAL	0	0.071	0.030	24.832	0.324	0.324	0.000	0.000	0.000	0.000
313	A	320	THR	0	0.024	0.003	25.774	0.058	0.058	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.813	0.872	27.876	9.299	9.299	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.052	-0.026	30.088	0.371	0.371	0.000	0.000	0.000	0.000
316	A	323	VAL	0	0.024	0.017	27.055	0.199	0.199	0.000	0.000	0.000	0.000
317	A	324	LEU	0	-0.011	0.002	30.394	0.205	0.205	0.000	0.000	0.000	0.000
318	A	325	LYS	1	0.827	0.895	32.775	8.768	8.768	0.000	0.000	0.000	0.000
319	A	326	ASP	-1	-0.825	-0.895	32.861	-8.850	-8.850	0.000	0.000	0.000	0.000
320	A	327	TYR	0	0.021	0.002	30.524	0.119	0.119	0.000	0.000	0.000	0.000
321	A	328	GLY	0	0.027	0.025	33.964	0.128	0.128	0.000	0.000	0.000	0.000
322	A	329	ASN	0	-0.053	-0.021	31.960	-0.527	-0.527	0.000	0.000	0.000	0.000
323	A	330	MET	0	0.027	0.033	28.818	0.223	0.223	0.000	0.000	0.000	0.000
324	A	331	SER	0	0.026	-0.015	29.466	-0.207	-0.207	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.054	-0.057	24.699	-0.344	-0.344	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.037	0.020	24.315	-0.525	-0.525	0.000	0.000	0.000	0.000
327	A	334	THR	0	-0.029	-0.026	24.898	-0.224	-0.224	0.000	0.000	0.000	0.000
328	A	335	VAL	0	0.040	0.012	21.329	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	336	PHE	0	0.021	0.011	17.876	-0.383	-0.383	0.000	0.000	0.000	0.000
330	A	337	PHE	0	0.030	0.013	21.912	-0.280	-0.280	0.000	0.000	0.000	0.000
331	A	338	ILE	0	-0.066	-0.022	23.229	0.037	0.037	0.000	0.000	0.000	0.000
332	A	339	MET	0	-0.012	0.007	16.192	-0.324	-0.324	0.000	0.000	0.000	0.000
333	A	340	ASP	-1	-0.836	-0.911	20.493	-14.026	-14.026	0.000	0.000	0.000	0.000
334	A	341	GLU	-1	-0.767	-0.872	21.930	-11.287	-11.287	0.000	0.000	0.000	0.000
335	A	342	MET	0	-0.061	0.001	20.591	-0.073	-0.073	0.000	0.000	0.000	0.000
336	A	343	ARG	1	0.790	0.862	18.722	15.570	15.570	0.000	0.000	0.000	0.000
337	A	344	LYS	1	0.754	0.865	20.885	11.371	11.371	0.000	0.000	0.000	0.000
338	A	345	LYS	1	0.792	0.861	24.166	10.995	10.995	0.000	0.000	0.000	0.000
339	A	346	SER	0	0.010	-0.004	21.658	0.245	0.245	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.024	-0.002	21.445	0.069	0.069	0.000	0.000	0.000	0.000
341	A	348	GLU	-1	-0.812	-0.885	23.918	-10.712	-10.712	0.000	0.000	0.000	0.000
342	A	349	ASN	0	-0.085	-0.032	26.535	0.736	0.736	0.000	0.000	0.000	0.000
343	A	350	GLY	0	-0.017	-0.002	25.294	0.146	0.146	0.000	0.000	0.000	0.000
344	A	351	GLN	0	-0.022	-0.023	22.803	0.027	0.027	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.045	0.016	19.768	-0.319	-0.319	0.000	0.000	0.000	0.000
346	A	353	THR	0	-0.020	-0.016	16.172	-0.729	-0.729	0.000	0.000	0.000	0.000
347	A	354	THR	0	0.010	-0.014	14.885	1.000	1.000	0.000	0.000	0.000	0.000
348	A	355	GLY	0	0.022	0.000	17.532	0.532	0.532	0.000	0.000	0.000	0.000
349	A	356	GLU	-1	-0.917	-0.971	18.554	-12.156	-12.156	0.000	0.000	0.000	0.000
350	A	357	GLY	0	-0.062	-0.026	20.304	0.571	0.571	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.024	0.009	19.287	-0.032	-0.032	0.000	0.000	0.000	0.000
352	A	359	GLU	-1	-0.793	-0.853	12.860	-21.387	-21.387	0.000	0.000	0.000	0.000
353	A	360	TRP	0	0.028	-0.003	10.594	-1.568	-1.568	0.000	0.000	0.000	0.000
354	A	361	GLY	0	0.065	0.024	15.264	1.021	1.021	0.000	0.000	0.000	0.000
355	A	362	VAL	0	-0.046	-0.009	16.300	-0.594	-0.594	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.004	0.003	17.605	0.490	0.490	0.000	0.000	0.000	0.000
357	A	364	PHE	0	-0.001	-0.016	19.448	-0.051	-0.051	0.000	0.000	0.000	0.000
358	A	365	GLY	0	0.007	0.011	22.458	0.205	0.205	0.000	0.000	0.000	0.000
359	A	366	PHE	0	0.004	-0.014	24.175	0.071	0.071	0.000	0.000	0.000	0.000
360	A	367	GLY	0	0.012	-0.009	27.600	0.035	0.035	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.048	0.014	29.854	0.061	0.061	0.000	0.000	0.000	0.000
362	A	369	GLY	0	-0.001	0.034	30.335	-0.340	-0.340	0.000	0.000	0.000	0.000
363	A	370	ILE	0	0.001	0.000	30.009	0.233	0.233	0.000	0.000	0.000	0.000
364	A	371	THR	0	-0.039	-0.030	25.352	-0.116	-0.116	0.000	0.000	0.000	0.000
365	A	372	VAL	0	-0.044	-0.028	23.704	0.051	0.051	0.000	0.000	0.000	0.000
366	A	373	GLU	-1	-0.764	-0.825	19.893	-13.829	-13.829	0.000	0.000	0.000	0.000
367	A	374	THR	0	-0.022	-0.028	18.502	0.339	0.339	0.000	0.000	0.000	0.000
368	A	375	VAL	0	-0.004	-0.009	14.073	-0.492	-0.492	0.000	0.000	0.000	0.000
369	A	376	VAL	0	0.029	0.030	13.027	0.503	0.503	0.000	0.000	0.000	0.000
370	A	377	LEU	0	-0.042	-0.030	12.207	-1.306	-1.306	0.000	0.000	0.000	0.000
371	A	378	ARG	1	0.827	0.905	8.487	27.672	27.672	0.000	0.000	0.000	0.000
372	A	379	SER	0	-0.082	-0.054	11.467	-1.166	-1.166	0.000	0.000	0.000	0.000
373	A	380	VAL	0	0.000	-0.005	10.200	-1.784	-1.784	0.000	0.000	0.000	0.000
374	A	381	PRO	0	0.006	-0.013	11.750	1.613	1.613	0.000	0.000	0.000	0.000
375	A	382	VAL	0	-0.021	-0.001	14.631	-0.664	-0.664	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.009	0.001	16.384	0.835	0.835	0.000	0.000	0.000	0.000

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