FMO DATABASE

FMODB ID: VQ371

Calculation Name: 1S9C-A-Xray372

Preferred Name: Peroxisomal multifunctional enzyme type 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1S9C

Chain ID: A

ChEMBL ID: CHEMBL5814

UniProt ID: P51659

Base Structure: X-ray

Registration Date: 2023-09-24

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3352140.500894
FMO2-HF: Nuclear repulsion	3253817.092703
FMO2-HF: Total energy	-98323.408191
FMO2-MP2: Total energy	-98610.639494

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:10:ALA)

Summations of interaction energy for fragment #1(A:10:ALA)

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.
-3.15	0.733	3.891	-3.075	-4.696	-0.017

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.006

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	12	GLY	0	0.085	0.048	3.788	-2.120	-0.540	-0.001	-0.716	-0.863	0.000
4	A	13	GLN	0	-0.058	-0.023	2.415	-1.489	0.502	3.894	-2.294	-3.590	-0.017
5	A	14	LYS	1	0.994	1.004	4.515	0.227	0.266	-0.001	-0.012	-0.026	0.000
6	A	15	LEU	0	-0.017	-0.014	5.261	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	16	PRO	0	-0.006	-0.012	8.267	0.099	0.099	0.000	0.000	0.000	0.000
8	A	17	PRO	0	-0.013	0.009	11.630	0.003	0.003	0.000	0.000	0.000	0.000
9	A	18	PHE	0	0.000	0.008	14.126	0.017	0.017	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.038	0.012	17.239	0.008	0.008	0.000	0.000	0.000	0.000
11	A	20	TYR	0	-0.009	0.013	20.683	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.018	-0.021	22.933	0.008	0.008	0.000	0.000	0.000	0.000
13	A	22	TYR	0	-0.063	-0.044	26.713	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.011	-0.023	29.392	0.006	0.006	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.712	-0.859	32.775	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.015	0.017	34.423	0.000	0.000	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.791	-0.900	29.361	-0.093	-0.093	0.000	0.000	0.000	0.000
18	A	27	ALA	0	-0.010	0.006	31.103	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.014	0.007	32.230	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	MET	0	-0.044	-0.022	32.228	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.001	-0.015	27.646	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.011	-0.012	31.347	0.001	0.001	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.020	-0.004	34.153	0.002	0.002	0.000	0.000	0.000	0.000
24	A	33	GLY	0	-0.001	0.002	32.725	0.002	0.002	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.062	-0.022	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.008	-0.017	32.913	0.002	0.002	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.018	0.011	36.440	0.004	0.004	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.001	-0.010	38.458	0.000	0.000	0.000	0.000	0.000	0.000
29	A	38	ILE	0	0.015	0.006	41.974	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.930	0.968	44.945	0.038	0.038	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.853	-0.923	44.138	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.018	-0.005	45.135	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.907	0.947	43.708	0.032	0.032	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.799	-0.924	40.352	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	44	LEU	0	-0.051	-0.015	41.169	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.795	0.902	38.967	0.042	0.042	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.021	-0.023	36.505	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	ILE	0	-0.030	-0.016	37.390	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	48	TYR	0	-0.001	0.008	39.874	0.000	0.000	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.841	-0.928	39.687	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.005	0.000	41.016	0.001	0.001	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.033	-0.005	42.851	0.003	0.003	0.000	0.000	0.000	0.000
43	A	52	SER	0	0.018	-0.005	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.880	-0.934	42.527	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	54	PHE	0	-0.047	-0.006	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.052	-0.026	35.983	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.013	0.007	30.253	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.042	0.014	31.639	0.001	0.001	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.061	0.027	29.590	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	59	THR	0	0.042	0.009	26.434	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.043	0.037	25.792	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.056	0.012	24.228	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	62	VAL	0	-0.070	-0.032	20.635	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	63	ILE	0	0.011	0.001	20.810	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.031	-0.004	21.238	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.002	-0.004	18.045	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.064	0.037	16.492	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.814	0.900	17.198	0.168	0.168	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.006	0.005	12.837	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	69	MET	0	-0.027	-0.015	13.579	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.062	0.010	14.822	0.018	0.018	0.000	0.000	0.000	0.000
62	A	87	VAL	0	0.019	0.012	12.233	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.055	-0.030	15.203	0.031	0.031	0.000	0.000	0.000	0.000
64	A	89	HIS	0	-0.012	0.002	15.788	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.029	0.012	16.789	0.023	0.023	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.820	-0.886	17.791	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	92	GLN	0	0.041	0.026	18.191	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	93	TYR	0	-0.042	-0.052	19.211	0.028	0.028	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.006	0.016	19.885	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.798	-0.851	22.257	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	96	LEU	0	-0.010	-0.012	23.631	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	97	TYR	0	-0.072	-0.060	21.787	0.006	0.006	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.839	0.892	26.953	0.062	0.062	0.000	0.000	0.000	0.000
74	A	99	PRO	0	-0.002	0.003	28.815	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.003	0.011	25.897	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	101	PRO	0	0.018	0.021	29.035	0.005	0.005	0.000	0.000	0.000	0.000
77	A	102	ARG	1	0.812	0.896	31.810	0.050	0.050	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.030	0.014	31.921	0.000	0.000	0.000	0.000	0.000	0.000
79	A	104	GLY	0	-0.005	-0.008	30.024	0.003	0.003	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.929	0.963	26.746	0.084	0.084	0.000	0.000	0.000	0.000
81	A	106	LEU	0	0.043	0.035	22.948	0.005	0.005	0.000	0.000	0.000	0.000
82	A	107	LYS	1	0.863	0.919	17.913	0.158	0.158	0.000	0.000	0.000	0.000
83	A	108	CYS	0	-0.058	0.002	16.841	0.017	0.017	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.839	-0.907	13.754	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.034	0.015	10.494	0.022	0.022	0.000	0.000	0.000	0.000
86	A	111	VAL	0	0.003	-0.021	7.848	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	112	VAL	0	-0.029	-0.001	3.995	0.055	0.244	0.000	-0.033	-0.155	0.000
88	A	113	ALA	0	0.017	0.026	6.606	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.759	-0.874	7.729	0.633	0.633	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.053	-0.019	4.293	-0.372	-0.288	-0.001	-0.020	-0.062	0.000
91	A	116	LEU	0	0.041	0.013	7.610	0.259	0.259	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.915	-0.933	7.351	0.707	0.707	0.000	0.000	0.000	0.000
93	A	118	LYS	1	0.900	0.926	8.991	-0.533	-0.533	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.019	-0.003	11.688	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.015	-0.024	14.244	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.004	0.025	14.653	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	122	VAL	0	-0.030	0.015	8.501	0.011	0.011	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.018	-0.014	11.342	-0.052	-0.052	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.034	0.015	5.298	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	125	ILE	0	-0.024	-0.003	9.089	0.048	0.048	0.000	0.000	0.000	0.000
101	A	126	MET	0	-0.001	-0.006	8.920	-0.148	-0.148	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.787	-0.855	10.523	-0.136	-0.136	0.000	0.000	0.000	0.000
103	A	128	VAL	0	-0.045	-0.043	11.878	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	129	TYR	0	0.012	0.016	14.212	0.037	0.037	0.000	0.000	0.000	0.000
105	A	130	SER	0	0.009	-0.039	17.229	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	131	TYR	0	-0.029	-0.028	16.928	0.025	0.025	0.000	0.000	0.000	0.000
107	A	132	SER	0	0.014	0.009	22.505	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.895	-0.934	25.075	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.887	0.916	22.122	0.061	0.061	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.826	-0.882	24.602	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.011	0.002	20.347	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	137	ILE	0	0.014	0.009	23.332	0.008	0.008	0.000	0.000	0.000	0.000
113	A	138	CYS	0	-0.014	-0.005	21.294	0.008	0.008	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.051	-0.032	15.964	0.011	0.011	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.005	-0.016	17.441	0.023	0.023	0.000	0.000	0.000	0.000
116	A	141	GLN	0	-0.005	-0.019	14.281	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.019	-0.002	13.749	0.035	0.035	0.000	0.000	0.000	0.000
118	A	143	SER	0	-0.016	0.001	13.233	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.012	-0.009	10.676	0.037	0.037	0.000	0.000	0.000	0.000
120	A	145	PHE	0	0.016	-0.014	12.449	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.018	0.014	10.458	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	158	SER	0	-0.010	-0.027	12.372	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	159	ASP	-1	-0.954	-0.984	14.810	0.183	0.183	0.000	0.000	0.000	0.000
124	A	160	LYS	1	0.841	0.914	9.551	-0.319	-0.319	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.017	0.003	14.968	-0.056	-0.056	0.000	0.000	0.000	0.000
126	A	162	LYS	1	0.826	0.922	16.455	0.090	0.090	0.000	0.000	0.000	0.000
127	A	163	VAL	0	0.016	-0.001	19.734	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	164	ALA	0	0.002	0.013	21.744	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	165	VAL	0	-0.047	-0.043	24.025	0.010	0.010	0.000	0.000	0.000	0.000
130	A	166	ALA	0	0.007	0.027	27.713	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	167	ILE	0	-0.016	-0.002	30.557	0.000	0.000	0.000	0.000	0.000	0.000
132	A	168	PRO	0	0.020	0.007	33.581	0.003	0.003	0.000	0.000	0.000	0.000
133	A	169	ASN	0	-0.029	-0.006	36.941	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	ARG	1	0.777	0.841	39.199	0.015	0.015	0.000	0.000	0.000	0.000
135	A	171	PRO	0	0.004	0.017	40.930	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	172	PRO	0	0.000	-0.012	39.585	0.001	0.001	0.000	0.000	0.000	0.000
137	A	173	ASP	-1	-0.777	-0.836	40.993	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	174	ALA	0	-0.040	-0.023	41.474	0.000	0.000	0.000	0.000	0.000	0.000
139	A	175	VAL	0	-0.006	-0.008	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.028	0.014	39.951	0.001	0.001	0.000	0.000	0.000	0.000
141	A	177	THR	0	0.005	-0.002	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	178	ASP	-1	-0.795	-0.869	37.626	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	179	THR	0	0.003	0.005	39.080	0.000	0.000	0.000	0.000	0.000	0.000
144	A	180	THR	0	-0.049	-0.011	34.830	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	181	SER	0	0.027	0.016	37.609	0.002	0.002	0.000	0.000	0.000	0.000
146	A	182	LEU	0	0.053	0.009	37.285	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	183	ASN	0	-0.019	-0.017	36.573	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	184	GLN	0	-0.019	-0.006	33.383	0.000	0.000	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.051	0.019	30.442	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	186	ALA	0	-0.025	-0.017	30.994	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	187	LEU	0	0.013	0.012	33.046	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	188	TYR	0	0.067	0.010	25.636	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	189	ARG	1	0.892	0.945	27.322	0.113	0.113	0.000	0.000	0.000	0.000
154	A	190	LEU	0	-0.073	-0.020	27.496	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	191	SER	0	-0.015	-0.010	27.368	0.002	0.002	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.019	-0.006	23.849	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.802	-0.906	22.309	-0.191	-0.191	0.000	0.000	0.000	0.000
158	A	194	TRP	0	0.022	-0.011	23.296	0.020	0.020	0.000	0.000	0.000	0.000
159	A	195	ASN	0	0.039	0.030	20.617	0.018	0.018	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.046	0.007	23.523	0.011	0.011	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.012	0.027	23.107	0.010	0.010	0.000	0.000	0.000	0.000
162	A	198	HIS	1	0.789	0.885	23.388	0.148	0.148	0.000	0.000	0.000	0.000
163	A	199	ILE	0	-0.064	-0.046	28.238	0.006	0.006	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.761	-0.865	29.534	-0.091	-0.091	0.000	0.000	0.000	0.000
165	A	201	PRO	0	-0.006	-0.017	30.689	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	202	ASN	0	-0.065	-0.036	31.693	0.005	0.005	0.000	0.000	0.000	0.000
167	A	203	PHE	0	0.012	-0.010	22.133	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	204	ALA	0	-0.022	-0.005	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	205	SER	0	0.099	0.049	28.349	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.036	-0.012	28.183	0.000	0.000	0.000	0.000	0.000	0.000
171	A	207	ALA	0	0.012	0.002	24.231	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	208	GLY	0	-0.136	-0.046	25.386	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	209	PHE	0	-0.058	-0.048	24.665	0.003	0.003	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.880	-0.917	30.017	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	211	LYS	1	0.890	0.935	32.696	0.061	0.061	0.000	0.000	0.000	0.000
176	A	212	PRO	0	-0.005	-0.003	30.221	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.016	0.022	25.310	0.005	0.005	0.000	0.000	0.000	0.000
178	A	214	LEU	0	0.010	-0.013	28.734	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	215	HIS	0	-0.066	-0.025	24.680	0.003	0.003	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.075	0.039	24.201	0.007	0.007	0.000	0.000	0.000	0.000
181	A	217	LEU	0	0.031	-0.013	20.624	0.008	0.008	0.000	0.000	0.000	0.000
182	A	218	CYS	0	-0.028	0.019	24.876	0.008	0.008	0.000	0.000	0.000	0.000
183	A	219	THR	0	0.046	0.017	28.477	0.007	0.007	0.000	0.000	0.000	0.000
184	A	220	PHE	0	-0.008	-0.012	24.242	0.005	0.005	0.000	0.000	0.000	0.000
185	A	221	GLY	0	-0.006	-0.007	27.980	0.005	0.005	0.000	0.000	0.000	0.000
186	A	222	PHE	0	0.031	0.019	29.756	0.006	0.006	0.000	0.000	0.000	0.000
187	A	223	SER	0	0.019	0.001	31.132	0.005	0.005	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.016	0.005	29.461	0.005	0.005	0.000	0.000	0.000	0.000
189	A	225	ARG	1	0.844	0.933	31.621	0.062	0.062	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.828	0.869	34.301	0.048	0.048	0.000	0.000	0.000	0.000
191	A	227	VAL	0	0.021	0.001	33.380	0.004	0.004	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.044	-0.008	34.048	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	GLN	0	0.004	0.015	36.125	0.004	0.004	0.000	0.000	0.000	0.000
194	A	230	GLN	0	-0.036	-0.004	39.138	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	PHE	0	-0.019	-0.039	38.120	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	ALA	0	-0.032	-0.035	37.298	0.002	0.002	0.000	0.000	0.000	0.000
197	A	233	ASP	-1	-0.849	-0.903	39.309	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	234	ASN	0	0.037	0.001	38.585	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	235	ASP	-1	-0.833	-0.885	38.717	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	236	VAL	0	-0.014	-0.018	32.993	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.078	-0.051	33.660	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	238	ARG	1	0.880	0.948	34.373	0.031	0.031	0.000	0.000	0.000	0.000
203	A	239	PHE	0	0.001	-0.006	28.650	0.002	0.002	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.998	1.004	29.293	0.028	0.028	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.007	0.012	25.363	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	242	VAL	0	-0.007	0.014	25.393	0.008	0.008	0.000	0.000	0.000	0.000
207	A	243	LYS	1	0.798	0.901	19.678	0.086	0.086	0.000	0.000	0.000	0.000
208	A	244	ALA	0	-0.004	-0.005	23.210	0.010	0.010	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.884	0.926	21.750	0.036	0.036	0.000	0.000	0.000	0.000
210	A	246	PHE	0	-0.028	-0.008	21.047	0.011	0.011	0.000	0.000	0.000	0.000
211	A	247	ALA	0	-0.038	-0.025	23.800	0.002	0.002	0.000	0.000	0.000	0.000
212	A	248	LYS	1	0.859	0.929	26.104	0.039	0.039	0.000	0.000	0.000	0.000
213	A	249	PRO	0	0.032	0.005	27.527	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	250	VAL	0	0.043	0.034	29.083	0.006	0.006	0.000	0.000	0.000	0.000
215	A	251	TYR	0	-0.036	-0.016	31.169	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	252	PRO	0	-0.025	-0.021	32.339	0.003	0.003	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.008	0.001	35.117	0.002	0.002	0.000	0.000	0.000	0.000
218	A	254	GLN	0	0.020	0.027	35.204	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.032	-0.034	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	256	LEU	0	-0.027	-0.007	33.155	0.001	0.001	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.018	-0.020	36.397	0.003	0.003	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.008	-0.010	34.243	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	259	GLU	-1	-0.782	-0.874	35.972	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	260	MET	0	0.006	-0.006	35.788	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	261	TRP	0	-0.005	-0.014	35.228	0.001	0.001	0.000	0.000	0.000	0.000
226	A	262	LYS	1	0.920	0.961	37.031	0.018	0.018	0.000	0.000	0.000	0.000
227	A	263	GLU	-1	-0.835	-0.907	36.344	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	264	GLY	0	0.006	0.003	37.067	0.000	0.000	0.000	0.000	0.000	0.000
229	A	265	ASN	0	-0.042	-0.040	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.856	0.925	27.954	0.022	0.022	0.000	0.000	0.000	0.000
231	A	267	ILE	0	-0.032	-0.007	33.699	0.003	0.003	0.000	0.000	0.000	0.000
232	A	268	HIS	0	0.041	0.003	31.459	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	269	PHE	0	-0.017	-0.024	28.780	0.000	0.000	0.000	0.000	0.000	0.000
234	A	270	GLN	0	-0.026	-0.012	31.414	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	271	THR	0	-0.028	-0.001	31.473	0.000	0.000	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.846	0.904	32.604	0.029	0.029	0.000	0.000	0.000	0.000
237	A	273	VAL	0	0.062	0.031	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	274	GLN	0	-0.004	0.013	36.689	0.004	0.004	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.739	-0.878	39.595	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	276	THR	0	-0.068	-0.060	36.303	0.001	0.001	0.000	0.000	0.000	0.000
241	A	277	GLY	0	-0.068	-0.017	38.676	0.002	0.002	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.827	-0.870	33.267	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	279	ILE	0	-0.026	-0.024	30.456	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	280	VAL	0	0.008	-0.002	29.489	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	281	ILE	0	-0.036	-0.001	26.861	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	282	SER	0	-0.013	-0.017	26.854	0.010	0.010	0.000	0.000	0.000	0.000
247	A	283	ASN	0	-0.030	-0.043	26.475	0.001	0.001	0.000	0.000	0.000	0.000
248	A	284	ALA	0	0.065	0.047	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	285	TYR	0	-0.015	-0.016	25.828	0.008	0.008	0.000	0.000	0.000	0.000
250	A	286	VAL	0	0.037	0.005	28.473	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	287	ASP	-1	-0.834	-0.867	29.032	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	288	LEU	0	0.013	-0.008	31.334	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	289	ALA	0	-0.074	-0.041	34.149	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)