FMO DATABASE

FMODB ID: YV5L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3353079.785913
FMO2-HF: Nuclear repulsion	3254758.153626
FMO2-HF: Total energy	-98321.632287
FMO2-MP2: Total energy	-98609.065025

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.
-3.641	0.732	3.384	-3.207	-4.553	-0.014

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 : 0.021 / q_NPA : -0.002

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	0.067	0.041	3.788	-2.255	-0.701	-0.003	-0.713	-0.838	0.001
4	A	13	GLN	0	-0.054	-0.022	2.253	-1.839	0.635	3.386	-2.418	-3.444	-0.015
5	A	14	LYS	1	1.002	1.004	4.440	0.239	0.278	-0.001	-0.012	-0.026	0.000
6	A	15	LEU	0	-0.024	-0.022	5.524	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	16	PRO	0	-0.018	-0.012	8.221	0.099	0.099	0.000	0.000	0.000	0.000
8	A	17	PRO	0	-0.015	0.010	11.603	0.004	0.004	0.000	0.000	0.000	0.000
9	A	18	PHE	0	0.014	0.010	14.356	0.017	0.017	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.027	0.007	17.195	0.009	0.009	0.000	0.000	0.000	0.000
11	A	20	TYR	0	0.006	0.010	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.021	-0.025	22.877	0.008	0.008	0.000	0.000	0.000	0.000
13	A	22	TYR	0	-0.071	-0.026	26.657	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	23	THR	0	-0.015	-0.030	29.333	0.006	0.006	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.715	-0.857	32.711	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.006	0.020	34.164	0.001	0.001	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.793	-0.902	29.286	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	27	ALA	0	-0.011	0.009	31.041	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.007	0.006	32.162	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	MET	0	-0.038	-0.021	31.794	0.001	0.001	0.000	0.000	0.000	0.000
21	A	30	TYR	0	-0.013	-0.016	27.081	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.015	-0.013	31.283	0.001	0.001	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.011	0.001	34.083	0.002	0.002	0.000	0.000	0.000	0.000
24	A	33	GLY	0	-0.012	-0.005	32.668	0.002	0.002	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.064	-0.007	30.094	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	GLY	0	-0.021	-0.044	32.839	0.003	0.003	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.013	0.008	36.381	0.004	0.004	0.000	0.000	0.000	0.000
28	A	37	SER	0	0.006	-0.009	38.386	0.000	0.000	0.000	0.000	0.000	0.000
29	A	38	ILE	0	0.026	0.010	41.904	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.910	0.957	44.875	0.037	0.037	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.847	-0.913	44.058	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.019	-0.008	45.057	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.959	0.968	43.819	0.029	0.029	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.802	-0.908	40.667	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	44	LEU	0	-0.054	-0.019	41.092	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.818	0.917	38.725	0.041	0.041	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.013	-0.019	36.270	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	ILE	0	-0.029	-0.015	37.317	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	48	TYR	0	0.007	0.014	39.803	0.000	0.000	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.845	-0.932	39.647	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.010	0.001	40.945	0.001	0.001	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.033	-0.006	42.772	0.003	0.003	0.000	0.000	0.000	0.000
43	A	52	SER	0	0.014	-0.008	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.920	-0.971	42.221	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	54	PHE	0	-0.040	0.006	35.878	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.054	-0.032	35.894	0.001	0.001	0.000	0.000	0.000	0.000
47	A	56	CYS	0	-0.014	0.006	30.263	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.034	0.008	31.598	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.073	0.035	29.479	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	59	THR	0	0.032	0.008	26.349	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.049	0.040	25.711	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.046	0.007	24.140	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	62	VAL	0	-0.056	-0.032	20.844	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	63	ILE	0	0.004	-0.001	20.737	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.038	-0.005	20.912	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	65	GLY	0	-0.016	-0.013	17.971	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	66	GLN	0	0.050	0.026	16.421	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.834	0.915	17.145	0.162	0.162	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.017	0.008	12.777	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	69	MET	0	-0.014	-0.013	13.601	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.046	0.015	14.783	0.015	0.015	0.000	0.000	0.000	0.000
62	A	87	VAL	0	-0.005	-0.022	12.322	0.007	0.007	0.000	0.000	0.000	0.000
63	A	88	LEU	0	-0.042	-0.006	15.161	0.029	0.029	0.000	0.000	0.000	0.000
64	A	89	HIS	0	-0.007	0.005	15.714	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	90	GLY	0	0.033	0.013	16.701	0.022	0.022	0.000	0.000	0.000	0.000
66	A	91	GLU	-1	-0.839	-0.929	17.694	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	92	GLN	0	0.045	0.022	18.085	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	93	TYR	0	-0.053	-0.045	19.142	0.027	0.027	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.002	0.011	19.790	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.891	-0.936	22.154	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	96	LEU	0	-0.029	-0.025	23.532	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	97	TYR	0	-0.019	-0.013	21.440	0.010	0.010	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.846	0.908	26.854	0.060	0.060	0.000	0.000	0.000	0.000
74	A	99	PRO	0	-0.001	0.002	28.722	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	100	LEU	0	0.002	0.009	25.814	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	101	PRO	0	0.017	0.024	28.893	0.005	0.005	0.000	0.000	0.000	0.000
77	A	102	ARG	1	0.825	0.870	31.732	0.050	0.050	0.000	0.000	0.000	0.000
78	A	103	ALA	0	0.020	-0.003	31.819	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	104	GLY	0	0.006	0.004	29.954	0.003	0.003	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.930	0.966	26.641	0.084	0.084	0.000	0.000	0.000	0.000
81	A	106	LEU	0	0.043	0.029	22.888	0.005	0.005	0.000	0.000	0.000	0.000
82	A	107	LYS	1	0.917	0.962	18.205	0.147	0.147	0.000	0.000	0.000	0.000
83	A	108	CYS	0	-0.073	-0.029	16.843	0.017	0.017	0.000	0.000	0.000	0.000
84	A	109	GLU	-1	-0.903	-0.958	13.655	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	110	ALA	0	0.029	0.017	10.356	0.023	0.023	0.000	0.000	0.000	0.000
86	A	111	VAL	0	0.009	-0.021	7.722	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	112	VAL	0	-0.042	-0.004	3.720	0.030	0.253	0.003	-0.044	-0.183	0.000
88	A	113	ALA	0	0.003	0.012	6.503	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	114	ASP	-1	-0.869	-0.970	7.714	0.634	0.634	0.000	0.000	0.000	0.000
90	A	115	VAL	0	-0.034	-0.008	4.288	-0.391	-0.308	-0.001	-0.020	-0.062	0.000
91	A	116	LEU	0	0.046	0.028	7.666	0.249	0.249	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.938	-0.990	7.891	0.756	0.756	0.000	0.000	0.000	0.000
93	A	118	LYS	1	0.900	0.936	9.162	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.020	-0.008	12.005	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.009	-0.019	14.236	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	121	GLY	0	0.004	0.018	14.523	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	122	VAL	0	-0.035	0.041	8.530	0.013	0.013	0.000	0.000	0.000	0.000
98	A	123	VAL	0	0.039	0.007	11.351	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.025	0.006	5.546	0.013	0.013	0.000	0.000	0.000	0.000
100	A	125	ILE	0	-0.016	-0.006	8.994	0.038	0.038	0.000	0.000	0.000	0.000
101	A	126	MET	0	-0.007	-0.007	9.110	-0.148	-0.148	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.805	-0.878	10.429	-0.123	-0.123	0.000	0.000	0.000	0.000
103	A	128	VAL	0	-0.043	-0.038	11.782	-0.069	-0.069	0.000	0.000	0.000	0.000
104	A	129	TYR	0	0.009	0.007	13.827	0.035	0.035	0.000	0.000	0.000	0.000
105	A	130	SER	0	0.020	-0.012	17.136	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	131	TYR	0	0.012	-0.003	17.058	0.026	0.026	0.000	0.000	0.000	0.000
107	A	132	SER	0	-0.016	0.001	22.424	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.859	-0.921	25.020	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.874	0.912	23.137	0.057	0.057	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.835	-0.901	24.519	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.014	0.000	20.352	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	137	ILE	0	0.006	0.008	23.247	0.008	0.008	0.000	0.000	0.000	0.000
113	A	138	CYS	0	-0.012	-0.004	21.076	0.008	0.008	0.000	0.000	0.000	0.000
114	A	139	HIS	0	-0.072	-0.042	15.854	0.009	0.009	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.013	-0.008	17.260	0.024	0.024	0.000	0.000	0.000	0.000
116	A	141	GLN	0	0.029	0.012	14.305	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	142	PHE	0	-0.021	-0.003	13.630	0.034	0.034	0.000	0.000	0.000	0.000
118	A	143	SER	0	-0.031	0.002	13.120	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	144	LEU	0	0.012	-0.010	10.402	0.034	0.034	0.000	0.000	0.000	0.000
120	A	145	PHE	0	0.024	-0.008	12.366	0.002	0.002	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.019	0.024	10.611	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	158	SER	0	0.014	0.001	12.793	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	159	ASP	-1	-0.914	-0.961	14.876	0.184	0.184	0.000	0.000	0.000	0.000
124	A	160	LYS	1	0.906	0.963	10.176	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.008	0.005	14.968	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	162	LYS	1	0.898	0.959	16.455	0.067	0.067	0.000	0.000	0.000	0.000
127	A	163	VAL	0	0.026	-0.003	19.618	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	164	ALA	0	-0.012	0.002	21.631	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	165	VAL	0	-0.045	-0.040	23.913	0.010	0.010	0.000	0.000	0.000	0.000
130	A	166	ALA	0	0.009	0.026	27.602	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	167	ILE	0	-0.028	-0.008	30.451	0.000	0.000	0.000	0.000	0.000	0.000
132	A	168	PRO	0	0.020	0.007	33.473	0.003	0.003	0.000	0.000	0.000	0.000
133	A	169	ASN	0	-0.037	-0.007	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	170	ARG	1	0.816	0.870	39.094	0.012	0.012	0.000	0.000	0.000	0.000
135	A	171	PRO	0	-0.006	0.021	40.823	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	172	PRO	0	0.018	-0.013	39.572	0.001	0.001	0.000	0.000	0.000	0.000
137	A	173	ASP	-1	-0.777	-0.849	40.877	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	174	ALA	0	-0.036	-0.024	41.359	0.000	0.000	0.000	0.000	0.000	0.000
139	A	175	VAL	0	0.004	0.001	40.130	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.037	0.000	39.721	0.001	0.001	0.000	0.000	0.000	0.000
141	A	177	THR	0	-0.006	-0.005	39.450	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	178	ASP	-1	-0.812	-0.887	37.519	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	179	THR	0	0.001	0.004	38.987	0.000	0.000	0.000	0.000	0.000	0.000
144	A	180	THR	0	-0.037	0.002	34.988	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	181	SER	0	0.023	0.017	37.537	0.002	0.002	0.000	0.000	0.000	0.000
146	A	182	LEU	0	0.059	0.009	37.211	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	183	ASN	0	-0.033	-0.022	36.523	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	184	GLN	0	-0.006	0.008	33.363	0.000	0.000	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.054	0.017	30.377	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	186	ALA	0	-0.021	-0.015	30.928	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	187	LEU	0	0.011	0.012	32.984	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	188	TYR	0	0.065	0.011	24.963	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	189	ARG	1	0.903	0.959	27.317	0.110	0.110	0.000	0.000	0.000	0.000
154	A	190	LEU	0	-0.061	-0.017	27.457	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	191	SER	0	-0.019	-0.010	26.912	0.001	0.001	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.032	-0.013	23.802	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	193	ASP	-1	-0.860	-0.939	21.673	-0.196	-0.196	0.000	0.000	0.000	0.000
158	A	194	TRP	0	-0.006	-0.026	23.251	0.020	0.020	0.000	0.000	0.000	0.000
159	A	195	ASN	0	0.027	0.036	20.529	0.019	0.019	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.061	0.008	23.479	0.011	0.011	0.000	0.000	0.000	0.000
161	A	197	LEU	0	0.011	0.021	23.049	0.010	0.010	0.000	0.000	0.000	0.000
162	A	198	HIS	1	0.794	0.873	23.300	0.140	0.140	0.000	0.000	0.000	0.000
163	A	199	ILE	0	-0.055	-0.039	28.184	0.005	0.005	0.000	0.000	0.000	0.000
164	A	200	ASP	-1	-0.765	-0.873	29.579	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	201	PRO	0	-0.010	-0.017	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	202	ASN	0	-0.037	-0.019	31.548	0.006	0.006	0.000	0.000	0.000	0.000
167	A	203	PHE	0	0.002	-0.012	22.241	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	204	ALA	0	-0.030	-0.005	27.325	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	205	SER	0	0.107	0.048	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	206	LEU	0	-0.053	-0.022	28.058	0.000	0.000	0.000	0.000	0.000	0.000
171	A	207	ALA	0	-0.001	0.000	24.272	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	208	GLY	0	-0.117	-0.040	25.360	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	209	PHE	0	-0.063	-0.052	24.732	0.003	0.003	0.000	0.000	0.000	0.000
174	A	210	ASP	-1	-0.959	-0.965	29.979	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	211	LYS	1	0.999	0.996	32.639	0.057	0.057	0.000	0.000	0.000	0.000
176	A	212	PRO	0	-0.017	-0.005	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	213	ILE	0	0.041	0.030	25.249	0.005	0.005	0.000	0.000	0.000	0.000
178	A	214	LEU	0	0.026	0.012	28.671	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	215	HIS	0	-0.064	-0.019	24.450	0.003	0.003	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.083	0.045	24.114	0.007	0.007	0.000	0.000	0.000	0.000
181	A	217	LEU	0	0.021	-0.017	20.661	0.008	0.008	0.000	0.000	0.000	0.000
182	A	218	CYS	0	-0.014	0.030	24.782	0.007	0.007	0.000	0.000	0.000	0.000
183	A	219	THR	0	0.038	0.014	28.385	0.006	0.006	0.000	0.000	0.000	0.000
184	A	220	PHE	0	-0.021	-0.014	24.506	0.005	0.005	0.000	0.000	0.000	0.000
185	A	221	GLY	0	0.020	-0.014	27.877	0.005	0.005	0.000	0.000	0.000	0.000
186	A	222	PHE	0	0.051	0.020	29.653	0.006	0.006	0.000	0.000	0.000	0.000
187	A	223	SER	0	0.005	-0.009	30.993	0.005	0.005	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.001	0.011	29.362	0.005	0.005	0.000	0.000	0.000	0.000
189	A	225	ARG	1	0.870	0.975	31.509	0.061	0.061	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.803	0.869	34.217	0.046	0.046	0.000	0.000	0.000	0.000
191	A	227	VAL	0	0.028	0.008	33.148	0.004	0.004	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.042	-0.009	34.249	0.003	0.003	0.000	0.000	0.000	0.000
193	A	229	GLN	0	0.020	0.012	36.033	0.004	0.004	0.000	0.000	0.000	0.000
194	A	230	GLN	0	-0.056	-0.011	39.043	0.002	0.002	0.000	0.000	0.000	0.000
195	A	231	PHE	0	-0.033	-0.041	37.964	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	ALA	0	-0.018	-0.024	37.201	0.002	0.002	0.000	0.000	0.000	0.000
197	A	233	ASP	-1	-0.882	-0.924	39.212	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	234	ASN	0	0.026	-0.005	38.514	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	235	ASP	-1	-0.829	-0.864	38.665	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	236	VAL	0	-0.021	-0.020	33.069	0.000	0.000	0.000	0.000	0.000	0.000
201	A	237	SER	0	-0.078	-0.073	33.564	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	238	ARG	1	0.904	0.965	34.274	0.029	0.029	0.000	0.000	0.000	0.000
203	A	239	PHE	0	-0.003	-0.006	28.258	0.002	0.002	0.000	0.000	0.000	0.000
204	A	240	LYS	1	0.986	0.997	29.228	0.024	0.024	0.000	0.000	0.000	0.000
205	A	241	ALA	0	0.018	0.016	25.132	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	242	VAL	0	-0.014	0.018	25.111	0.008	0.008	0.000	0.000	0.000	0.000
207	A	243	LYS	1	0.829	0.944	19.438	0.077	0.077	0.000	0.000	0.000	0.000
208	A	244	ALA	0	-0.003	-0.008	23.101	0.010	0.010	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.888	0.945	21.953	0.028	0.028	0.000	0.000	0.000	0.000
210	A	246	PHE	0	-0.037	-0.014	20.713	0.011	0.011	0.000	0.000	0.000	0.000
211	A	247	ALA	0	-0.039	-0.016	23.713	0.002	0.002	0.000	0.000	0.000	0.000
212	A	248	LYS	1	0.903	0.962	26.027	0.034	0.034	0.000	0.000	0.000	0.000
213	A	249	PRO	0	0.031	0.007	27.426	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	250	VAL	0	0.065	0.040	29.011	0.006	0.006	0.000	0.000	0.000	0.000
215	A	251	TYR	0	-0.038	-0.023	31.098	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	252	PRO	0	-0.032	-0.024	32.206	0.004	0.004	0.000	0.000	0.000	0.000
217	A	253	GLY	0	0.021	0.002	35.047	0.002	0.002	0.000	0.000	0.000	0.000
218	A	254	GLN	0	-0.007	0.021	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	THR	0	-0.015	-0.029	37.984	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	256	LEU	0	-0.037	-0.007	33.176	0.001	0.001	0.000	0.000	0.000	0.000
221	A	257	GLN	0	0.028	-0.007	36.305	0.003	0.003	0.000	0.000	0.000	0.000
222	A	258	THR	0	-0.003	-0.005	34.141	0.000	0.000	0.000	0.000	0.000	0.000
223	A	259	GLU	-1	-0.847	-0.943	35.868	-0.024	-0.024	0.000	0.000	0.000	0.000
224	A	260	MET	0	0.007	0.002	35.679	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	261	TRP	0	-0.020	-0.011	35.133	0.001	0.001	0.000	0.000	0.000	0.000
226	A	262	LYS	1	0.917	0.955	36.914	0.014	0.014	0.000	0.000	0.000	0.000
227	A	263	GLU	-1	-0.865	-0.919	36.211	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	264	GLY	0	-0.002	-0.001	36.946	0.001	0.001	0.000	0.000	0.000	0.000
229	A	265	ASN	0	-0.029	-0.031	35.623	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	266	ARG	1	0.873	0.942	27.967	0.016	0.016	0.000	0.000	0.000	0.000
231	A	267	ILE	0	-0.028	-0.002	33.586	0.003	0.003	0.000	0.000	0.000	0.000
232	A	268	HIS	0	0.037	0.001	31.800	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	269	PHE	0	-0.032	-0.029	28.586	0.000	0.000	0.000	0.000	0.000	0.000
234	A	270	GLN	0	-0.017	-0.004	31.304	0.000	0.000	0.000	0.000	0.000	0.000
235	A	271	THR	0	-0.026	0.001	31.352	0.000	0.000	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.886	0.951	32.509	0.026	0.026	0.000	0.000	0.000	0.000
237	A	273	VAL	0	0.060	0.035	34.054	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	274	GLN	0	-0.035	0.001	36.602	0.004	0.004	0.000	0.000	0.000	0.000
239	A	275	GLU	-1	-0.736	-0.887	39.714	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	276	THR	0	-0.057	-0.037	36.137	0.002	0.002	0.000	0.000	0.000	0.000
241	A	277	GLY	0	-0.070	-0.023	38.592	0.002	0.002	0.000	0.000	0.000	0.000
242	A	278	ASP	-1	-0.871	-0.923	33.181	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	279	ILE	0	-0.040	-0.031	30.267	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	280	VAL	0	0.004	-0.002	29.428	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	281	ILE	0	-0.038	-0.003	26.785	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	282	SER	0	-0.016	-0.020	26.768	0.009	0.009	0.000	0.000	0.000	0.000
247	A	283	ASN	0	-0.024	-0.039	26.370	0.001	0.001	0.000	0.000	0.000	0.000
248	A	284	ALA	0	0.064	0.048	26.904	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	285	TYR	0	-0.031	-0.023	25.525	0.008	0.008	0.000	0.000	0.000	0.000
250	A	286	VAL	0	0.043	0.012	28.355	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	287	ASP	-1	-0.844	-0.890	28.747	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	288	LEU	0	0.003	-0.013	31.232	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	289	ALA	0	-0.051	-0.033	34.147	0.004	0.004	0.000	0.000	0.000	0.000

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