FMO DATABASE

FMODB ID: 1N1ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3347704.646977
FMO2-HF: Nuclear repulsion	3249380.336662
FMO2-HF: Total energy	-98324.310315
FMO2-MP2: Total energy	-98611.382285

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.
-3.733	1.943	3.205	-3.838	-5.043	-0.018

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 : 0.054 / q_NPA : 0.007

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	0.051	0.033	3.597	-2.021	0.803	-0.007	-1.510	-1.307	0.000
4	A	13	GLN	0	-0.062	-0.023	2.491	-1.770	0.450	3.194	-2.193	-3.221	-0.018
5	A	14	LYS	1	0.981	0.992	4.756	0.358	0.401	-0.001	-0.006	-0.036	0.000
6	A	15	LEU	0	-0.015	-0.007	5.329	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	16	PRO	0	0.001	-0.012	8.501	0.102	0.102	0.000	0.000	0.000	0.000
8	A	17	PRO	0	-0.028	0.005	11.872	0.007	0.007	0.000	0.000	0.000	0.000
9	A	18	PHE	0	-0.003	-0.005	14.192	0.020	0.020	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.019	0.005	17.443	0.012	0.012	0.000	0.000	0.000	0.000
11	A	20	TYR	0	0.000	0.013	20.877	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.033	-0.029	23.068	0.008	0.008	0.000	0.000	0.000	0.000
13	A	22	TYR	0	-0.064	-0.038	26.884	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.023	-0.035	29.621	0.006	0.006	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.717	-0.863	32.862	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.003	0.018	34.809	0.001	0.001	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.789	-0.890	29.561	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	27	ALA	0	-0.008	0.002	31.343	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.012	0.012	32.393	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	MET	0	-0.040	-0.016	32.031	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.001	-0.021	27.341	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.009	-0.006	31.367	0.001	0.001	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.027	-0.008	34.250	0.003	0.003	0.000	0.000	0.000	0.000
24	A	33	GLY	0	0.010	0.000	32.475	0.002	0.002	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.052	-0.023	29.790	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.025	0.009	32.806	0.002	0.002	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.013	0.009	36.350	0.004	0.004	0.000	0.000	0.000	0.000
28	A	37	SER	0	0.000	-0.021	38.260	0.000	0.000	0.000	0.000	0.000	0.000
29	A	38	ILE	0	0.034	0.009	41.834	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.923	0.968	44.964	0.040	0.040	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.840	-0.914	43.680	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	41	PRO	0	-0.001	-0.017	44.812	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.857	0.904	43.340	0.034	0.034	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.768	-0.895	39.569	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	44	LEU	0	-0.019	-0.005	40.682	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.783	0.902	38.683	0.046	0.046	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.000	-0.013	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	ILE	0	-0.043	-0.027	37.230	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.013	0.013	39.881	0.001	0.001	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.810	-0.913	39.749	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.009	0.000	41.046	0.000	0.000	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.030	-0.006	42.895	0.003	0.003	0.000	0.000	0.000	0.000
43	A	52	SER	0	0.009	-0.009	43.313	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.847	-0.911	42.261	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	54	PHE	0	-0.050	-0.011	36.178	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.051	-0.029	35.917	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.034	-0.008	29.898	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.050	0.027	31.360	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.027	0.011	29.287	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	59	THR	0	0.053	0.022	26.288	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.035	0.034	25.503	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.043	0.005	24.165	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	62	VAL	0	-0.029	-0.007	20.106	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	63	ILE	0	-0.009	0.002	20.322	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.038	-0.015	21.099	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.030	0.016	17.692	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.022	0.011	16.401	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.888	0.938	17.336	0.181	0.181	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.057	-0.033	12.666	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	69	MET	0	-0.028	-0.007	13.348	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.074	-0.007	14.704	0.026	0.026	0.000	0.000	0.000	0.000
62	A	87	VAL	0	0.016	0.013	11.977	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.046	-0.024	14.858	0.026	0.026	0.000	0.000	0.000	0.000
64	A	89	HIS	0	-0.028	-0.021	15.120	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.016	0.019	16.531	0.022	0.022	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.817	-0.896	17.349	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	92	GLN	0	0.020	0.021	17.449	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	93	TYR	0	-0.044	-0.051	18.816	0.027	0.027	0.000	0.000	0.000	0.000
69	A	94	LEU	0	-0.001	0.006	19.706	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.782	-0.833	22.022	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.007	-0.001	23.377	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	97	TYR	0	-0.058	-0.059	21.530	0.006	0.006	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.807	0.887	27.023	0.071	0.071	0.000	0.000	0.000	0.000
74	A	99	PRO	0	0.019	0.012	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.001	0.011	25.810	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	101	PRO	0	0.012	0.018	29.201	0.006	0.006	0.000	0.000	0.000	0.000
77	A	102	ARG	1	0.826	0.890	31.781	0.053	0.053	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.019	0.022	32.313	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	GLY	0	-0.001	-0.004	29.878	0.003	0.003	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.923	0.953	27.070	0.090	0.090	0.000	0.000	0.000	0.000
81	A	106	LEU	0	0.025	0.026	23.111	0.005	0.005	0.000	0.000	0.000	0.000
82	A	107	LYS	1	0.866	0.927	18.014	0.182	0.182	0.000	0.000	0.000	0.000
83	A	108	CYS	0	-0.022	-0.014	17.180	0.015	0.015	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.835	-0.894	13.910	-0.239	-0.239	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.050	0.027	10.861	0.031	0.031	0.000	0.000	0.000	0.000
86	A	111	VAL	0	-0.012	-0.022	7.912	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	112	VAL	0	0.010	0.012	3.386	-0.136	0.241	0.019	-0.084	-0.311	0.000
88	A	113	ALA	0	-0.012	0.013	6.122	-0.197	-0.197	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.747	-0.859	7.652	0.549	0.549	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.042	-0.014	3.706	-0.473	-0.299	0.001	-0.042	-0.133	0.000
91	A	116	LEU	0	0.001	-0.016	7.054	0.306	0.306	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.876	-0.902	6.515	0.748	0.748	0.000	0.000	0.000	0.000
93	A	118	LYS	1	0.893	0.916	8.402	-0.576	-0.576	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.015	0.001	11.317	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.014	-0.024	14.231	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.010	0.033	14.499	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	122	VAL	0	-0.015	0.008	8.235	0.014	0.014	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.034	0.016	11.185	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	124	ILE	0	-0.007	-0.014	4.691	-0.052	-0.014	-0.001	-0.003	-0.035	0.000
100	A	125	ILE	0	-0.016	0.001	8.444	0.065	0.065	0.000	0.000	0.000	0.000
101	A	126	MET	0	0.005	0.000	8.787	-0.171	-0.171	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.784	-0.859	10.272	-0.164	-0.164	0.000	0.000	0.000	0.000
103	A	128	VAL	0	-0.044	-0.036	11.730	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	129	TYR	0	0.010	0.015	13.791	0.039	0.039	0.000	0.000	0.000	0.000
105	A	130	SER	0	0.017	-0.007	17.299	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	131	TYR	0	-0.052	-0.039	17.084	0.025	0.025	0.000	0.000	0.000	0.000
107	A	132	SER	0	0.045	0.020	22.783	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.910	-0.957	26.185	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.907	0.946	22.075	0.081	0.081	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.819	-0.885	24.762	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.019	-0.008	20.205	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	137	ILE	0	0.013	0.013	23.620	0.009	0.009	0.000	0.000	0.000	0.000
113	A	138	CYS	0	-0.021	-0.022	21.364	0.008	0.008	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.042	-0.033	15.877	0.011	0.011	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.008	-0.017	17.321	0.026	0.026	0.000	0.000	0.000	0.000
116	A	141	GLN	0	-0.007	-0.017	13.879	0.001	0.001	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.005	0.004	13.309	0.041	0.041	0.000	0.000	0.000	0.000
118	A	143	SER	0	-0.015	-0.001	12.707	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.020	-0.004	10.645	0.043	0.043	0.000	0.000	0.000	0.000
120	A	145	PHE	0	0.017	-0.006	12.110	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.014	0.006	10.247	0.002	0.002	0.000	0.000	0.000	0.000
122	A	158	SER	0	-0.014	-0.037	12.047	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	159	ASP	-1	-0.947	-0.987	14.164	0.169	0.169	0.000	0.000	0.000	0.000
124	A	160	LYS	1	0.836	0.910	9.073	-0.273	-0.273	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.034	0.002	14.948	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	162	LYS	1	0.843	0.923	16.264	0.111	0.111	0.000	0.000	0.000	0.000
127	A	163	VAL	0	0.009	0.000	19.272	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	164	ALA	0	-0.016	0.007	20.998	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	165	VAL	0	-0.025	-0.031	23.259	0.011	0.011	0.000	0.000	0.000	0.000
130	A	166	ALA	0	0.000	0.007	27.000	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	167	ILE	0	-0.010	0.002	29.713	0.000	0.000	0.000	0.000	0.000	0.000
132	A	168	PRO	0	0.008	0.002	32.843	0.003	0.003	0.000	0.000	0.000	0.000
133	A	169	ASN	0	-0.022	0.001	36.111	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	ARG	1	0.750	0.831	38.317	0.019	0.019	0.000	0.000	0.000	0.000
135	A	171	PRO	0	0.023	0.017	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	172	PRO	0	-0.002	-0.006	38.977	0.001	0.001	0.000	0.000	0.000	0.000
137	A	173	ASP	-1	-0.786	-0.845	40.501	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	174	ALA	0	-0.036	-0.020	40.660	0.000	0.000	0.000	0.000	0.000	0.000
139	A	175	VAL	0	-0.011	-0.012	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.026	0.005	39.359	0.001	0.001	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.010	-0.010	39.197	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	178	ASP	-1	-0.775	-0.855	37.262	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	179	THR	0	-0.001	-0.001	38.308	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	180	THR	0	-0.033	-0.009	34.322	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	181	SER	0	0.025	0.010	37.168	0.002	0.002	0.000	0.000	0.000	0.000
146	A	182	LEU	0	0.045	0.004	36.854	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	183	ASN	0	-0.007	-0.006	36.408	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	184	GLN	0	-0.037	-0.020	33.165	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.054	0.024	29.986	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	186	ALA	0	-0.010	-0.015	30.492	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	187	LEU	0	0.015	0.018	32.803	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	188	TYR	0	0.043	0.002	25.378	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	189	ARG	1	0.874	0.928	27.030	0.108	0.108	0.000	0.000	0.000	0.000
154	A	190	LEU	0	-0.041	-0.007	27.158	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	191	SER	0	-0.012	-0.008	27.160	0.001	0.001	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.015	-0.005	23.522	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.812	-0.904	22.213	-0.184	-0.184	0.000	0.000	0.000	0.000
158	A	194	TRP	0	0.070	0.018	23.238	0.018	0.018	0.000	0.000	0.000	0.000
159	A	195	ASN	0	0.016	0.032	20.643	0.019	0.019	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.061	0.020	23.701	0.009	0.009	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.023	0.036	22.898	0.009	0.009	0.000	0.000	0.000	0.000
162	A	198	HIS	1	0.762	0.867	23.139	0.144	0.144	0.000	0.000	0.000	0.000
163	A	199	ILE	0	-0.059	-0.043	28.076	0.005	0.005	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.762	-0.865	29.504	-0.085	-0.085	0.000	0.000	0.000	0.000
165	A	201	PRO	0	0.017	-0.004	30.549	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	202	ASN	0	-0.060	-0.014	31.720	0.004	0.004	0.000	0.000	0.000	0.000
167	A	203	PHE	0	0.022	-0.006	22.019	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	204	ALA	0	-0.021	-0.011	27.122	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	205	SER	0	0.008	-0.003	28.386	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.036	-0.026	27.835	0.002	0.002	0.000	0.000	0.000	0.000
171	A	207	ALA	0	-0.030	-0.003	24.021	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	208	GLY	0	-0.036	-0.009	25.064	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	209	PHE	0	-0.068	-0.047	24.338	0.005	0.005	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.882	-0.932	29.725	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	211	LYS	1	0.878	0.941	32.549	0.059	0.059	0.000	0.000	0.000	0.000
176	A	212	PRO	0	-0.004	-0.010	29.892	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.014	0.018	24.933	0.005	0.005	0.000	0.000	0.000	0.000
178	A	214	LEU	0	-0.013	-0.016	28.155	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	215	HIS	0	-0.067	-0.031	24.418	0.002	0.002	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.073	0.039	24.083	0.007	0.007	0.000	0.000	0.000	0.000
181	A	217	LEU	0	0.049	-0.002	20.276	0.007	0.007	0.000	0.000	0.000	0.000
182	A	218	CYS	0	-0.044	0.012	24.628	0.007	0.007	0.000	0.000	0.000	0.000
183	A	219	THR	0	0.048	0.010	28.056	0.005	0.005	0.000	0.000	0.000	0.000
184	A	220	PHE	0	-0.001	-0.004	23.900	0.005	0.005	0.000	0.000	0.000	0.000
185	A	221	GLY	0	-0.003	-0.003	27.656	0.005	0.005	0.000	0.000	0.000	0.000
186	A	222	PHE	0	0.017	0.009	29.363	0.005	0.005	0.000	0.000	0.000	0.000
187	A	223	SER	0	0.011	-0.007	30.821	0.006	0.006	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.011	0.004	29.263	0.004	0.004	0.000	0.000	0.000	0.000
189	A	225	ARG	1	0.798	0.909	31.420	0.063	0.063	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.843	0.883	34.377	0.050	0.050	0.000	0.000	0.000	0.000
191	A	227	VAL	0	0.018	0.003	33.196	0.004	0.004	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.051	-0.016	33.837	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	GLN	0	-0.022	-0.004	36.123	0.004	0.004	0.000	0.000	0.000	0.000
194	A	230	GLN	0	-0.021	-0.010	39.019	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	PHE	0	-0.018	-0.035	37.690	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	ALA	0	-0.045	-0.038	36.941	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	ASP	-1	-0.826	-0.861	38.996	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	234	ASN	0	0.011	-0.016	38.413	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	235	ASP	-1	-0.813	-0.879	38.548	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	236	VAL	0	-0.012	-0.024	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.106	-0.070	33.617	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	238	ARG	1	0.875	0.939	34.333	0.035	0.035	0.000	0.000	0.000	0.000
203	A	239	PHE	0	0.010	0.001	28.922	0.002	0.002	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.979	1.000	29.086	0.036	0.036	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.022	0.013	25.144	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	242	VAL	0	-0.030	-0.011	25.006	0.009	0.009	0.000	0.000	0.000	0.000
207	A	243	LYS	1	0.808	0.899	19.146	0.095	0.095	0.000	0.000	0.000	0.000
208	A	244	ALA	0	-0.003	-0.007	22.571	0.010	0.010	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.876	0.927	21.122	0.040	0.040	0.000	0.000	0.000	0.000
210	A	246	PHE	0	-0.019	-0.010	20.405	0.012	0.012	0.000	0.000	0.000	0.000
211	A	247	ALA	0	-0.017	-0.013	23.619	0.004	0.004	0.000	0.000	0.000	0.000
212	A	248	LYS	1	0.840	0.930	25.831	0.041	0.041	0.000	0.000	0.000	0.000
213	A	249	PRO	0	0.037	0.005	27.333	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	250	VAL	0	0.031	0.022	28.680	0.006	0.006	0.000	0.000	0.000	0.000
215	A	251	TYR	0	-0.005	0.004	30.604	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	252	PRO	0	-0.017	-0.024	32.210	0.002	0.002	0.000	0.000	0.000	0.000
217	A	253	GLY	0	-0.013	-0.005	34.982	0.002	0.002	0.000	0.000	0.000	0.000
218	A	254	GLN	0	-0.019	0.009	34.931	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.041	-0.030	37.494	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	256	LEU	0	-0.011	0.004	32.709	0.000	0.000	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.021	-0.024	35.956	0.003	0.003	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.007	-0.004	34.016	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	259	GLU	-1	-0.775	-0.866	35.250	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	260	MET	0	-0.003	-0.013	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	261	TRP	0	-0.013	-0.020	34.656	0.001	0.001	0.000	0.000	0.000	0.000
226	A	262	LYS	1	0.920	0.968	36.182	0.022	0.022	0.000	0.000	0.000	0.000
227	A	263	GLU	-1	-0.803	-0.888	35.405	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	264	GLY	0	0.000	-0.006	36.543	0.000	0.000	0.000	0.000	0.000	0.000
229	A	265	ASN	0	-0.038	-0.040	35.502	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.831	0.909	27.266	0.030	0.030	0.000	0.000	0.000	0.000
231	A	267	ILE	0	-0.016	-0.002	33.397	0.003	0.003	0.000	0.000	0.000	0.000
232	A	268	HIS	0	0.052	0.011	30.544	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	269	PHE	0	-0.043	-0.033	28.133	0.001	0.001	0.000	0.000	0.000	0.000
234	A	270	GLN	0	-0.025	-0.016	30.828	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	271	THR	0	-0.026	0.001	30.758	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.859	0.909	31.916	0.032	0.032	0.000	0.000	0.000	0.000
237	A	273	VAL	0	0.069	0.033	33.665	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	274	GLN	0	-0.010	-0.002	36.215	0.004	0.004	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.786	-0.886	38.958	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	276	THR	0	-0.048	-0.053	36.059	0.002	0.002	0.000	0.000	0.000	0.000
241	A	277	GLY	0	0.005	0.016	38.230	0.002	0.002	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.848	-0.888	32.838	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	279	ILE	0	-0.015	-0.010	29.840	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	280	VAL	0	-0.008	-0.004	28.972	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	281	ILE	0	-0.050	-0.015	26.088	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	282	SER	0	0.006	0.005	26.218	0.010	0.010	0.000	0.000	0.000	0.000
247	A	283	ASN	0	-0.038	-0.042	25.480	0.000	0.000	0.000	0.000	0.000	0.000
248	A	284	ALA	0	0.058	0.053	25.928	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	285	TYR	0	0.000	-0.011	25.186	0.008	0.008	0.000	0.000	0.000	0.000
250	A	286	VAL	0	0.018	0.002	27.806	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	287	ASP	-1	-0.818	-0.852	28.631	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	288	LEU	0	-0.001	-0.005	31.065	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	289	ALA	0	-0.064	-0.026	34.099	0.006	0.006	0.000	0.000	0.000	0.000

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