FMO DATABASE

FMODB ID: YY5Z2

Calculation Name: 3PF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PF0

Chain ID: A

ChEMBL ID:

UniProt ID: Q4FQQ8

Base Structure: X-ray

Registration Date: 2023-06-20

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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4379472.962388
FMO2-HF: Nuclear repulsion	4260261.773118
FMO2-HF: Total energy	-119211.18927
FMO2-MP2: Total energy	-119558.923228

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:66:ILE)

Summations of interaction energy for fragment #1(A:66:ILE)

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.
1.41	3.465	0.487	-0.818	-1.724	-0.001

Interaction energy analysis for fragmet #1(A:66:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.032

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	68	ALA	0	0.008	0.017	3.891	0.220	1.526	-0.013	-0.515	-0.779	0.000
4	A	69	VAL	0	-0.031	-0.010	6.318	0.213	0.213	0.000	0.000	0.000	0.000
5	A	70	ASP	-1	-0.943	-0.966	9.636	-0.404	-0.404	0.000	0.000	0.000	0.000
6	A	71	ILE	0	-0.012	-0.007	12.095	0.089	0.089	0.000	0.000	0.000	0.000
7	A	72	SER	0	-0.002	0.005	15.219	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	73	ALA	0	0.099	0.033	18.691	0.007	0.007	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.915	-0.950	20.672	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	75	THR	0	-0.004	-0.003	18.286	0.017	0.017	0.000	0.000	0.000	0.000
11	A	76	GLU	-1	-0.863	-0.938	16.073	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	77	LYS	1	0.948	0.987	19.370	0.053	0.053	0.000	0.000	0.000	0.000
13	A	78	THR	0	-0.026	-0.013	23.032	0.009	0.009	0.000	0.000	0.000	0.000
14	A	79	TYR	0	0.028	0.017	17.917	0.004	0.004	0.000	0.000	0.000	0.000
15	A	80	LEU	0	0.016	0.001	19.246	0.009	0.009	0.000	0.000	0.000	0.000
16	A	81	THR	0	-0.048	-0.039	22.440	0.003	0.003	0.000	0.000	0.000	0.000
17	A	82	HIS	1	0.800	0.876	22.708	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	83	VAL	0	0.008	0.019	20.852	0.005	0.005	0.000	0.000	0.000	0.000
19	A	84	ALA	0	-0.006	-0.006	24.316	0.002	0.002	0.000	0.000	0.000	0.000
20	A	85	ASN	0	-0.016	-0.023	27.253	0.000	0.000	0.000	0.000	0.000	0.000
21	A	86	ASP	-1	-0.848	-0.901	27.316	0.027	0.027	0.000	0.000	0.000	0.000
22	A	87	MET	0	-0.125	-0.064	22.156	0.006	0.006	0.000	0.000	0.000	0.000
23	A	88	VAL	0	0.013	0.007	25.515	0.000	0.000	0.000	0.000	0.000	0.000
24	A	89	ILE	0	-0.007	0.000	28.094	0.000	0.000	0.000	0.000	0.000	0.000
25	A	90	PRO	0	-0.024	-0.010	30.131	0.000	0.000	0.000	0.000	0.000	0.000
26	A	91	ALA	0	0.033	0.031	29.602	0.001	0.001	0.000	0.000	0.000	0.000
27	A	92	TYR	0	0.015	-0.007	29.500	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	93	ALA	0	0.011	0.014	33.666	0.000	0.000	0.000	0.000	0.000	0.000
29	A	94	ASP	-1	-0.918	-0.958	34.818	0.022	0.022	0.000	0.000	0.000	0.000
30	A	95	ALA	0	0.046	0.016	34.815	0.000	0.000	0.000	0.000	0.000	0.000
31	A	96	ALA	0	-0.012	-0.011	36.783	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	97	LYS	1	0.955	0.986	39.574	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	98	GLN	0	-0.012	-0.014	38.759	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	99	SER	0	0.026	0.019	40.925	0.000	0.000	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.880	-0.943	42.654	0.005	0.005	0.000	0.000	0.000	0.000
36	A	101	LEU	0	-0.065	-0.022	44.682	0.000	0.000	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.020	0.005	43.995	0.000	0.000	0.000	0.000	0.000	0.000
38	A	103	HIS	0	-0.018	0.001	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	104	ASP	-1	-0.877	-0.925	48.722	0.008	0.008	0.000	0.000	0.000	0.000
40	A	105	LEU	0	-0.004	-0.008	48.331	0.000	0.000	0.000	0.000	0.000	0.000
41	A	106	ALA	0	0.040	0.022	50.564	0.000	0.000	0.000	0.000	0.000	0.000
42	A	107	GLN	0	-0.020	-0.025	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	108	LYS	1	0.776	0.872	54.075	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	109	HIS	0	0.038	0.004	53.284	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	110	CYS	0	-0.028	-0.021	53.303	0.000	0.000	0.000	0.000	0.000	0.000
46	A	111	GLN	0	-0.073	-0.028	57.778	0.000	0.000	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.854	0.926	60.487	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	113	ALA	0	0.060	0.058	60.043	0.000	0.000	0.000	0.000	0.000	0.000
49	A	114	PRO	0	-0.068	-0.044	60.332	0.000	0.000	0.000	0.000	0.000	0.000
50	A	115	VAL	0	0.004	0.006	55.059	0.000	0.000	0.000	0.000	0.000	0.000
51	A	116	SER	0	0.013	-0.002	56.503	0.000	0.000	0.000	0.000	0.000	0.000
52	A	117	GLY	0	0.034	0.016	57.004	0.000	0.000	0.000	0.000	0.000	0.000
53	A	118	ASP	-1	-0.888	-0.949	54.745	0.016	0.016	0.000	0.000	0.000	0.000
54	A	119	GLU	-1	-0.954	-0.973	53.613	0.012	0.012	0.000	0.000	0.000	0.000
55	A	120	LEU	0	-0.025	-0.010	51.609	0.000	0.000	0.000	0.000	0.000	0.000
56	A	121	GLN	0	-0.025	-0.013	47.860	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	122	ALA	0	0.027	0.020	48.803	0.001	0.001	0.000	0.000	0.000	0.000
58	A	123	LEU	0	-0.039	-0.018	48.096	0.000	0.000	0.000	0.000	0.000	0.000
59	A	124	ARG	1	0.868	0.944	46.353	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.875	-0.938	44.520	0.022	0.022	0.000	0.000	0.000	0.000
61	A	126	GLN	0	-0.051	-0.033	42.629	0.002	0.002	0.000	0.000	0.000	0.000
62	A	127	TRP	0	-0.038	-0.028	39.376	0.001	0.001	0.000	0.000	0.000	0.000
63	A	128	LEU	0	0.012	0.016	37.910	0.000	0.000	0.000	0.000	0.000	0.000
64	A	129	VAL	0	0.005	0.011	38.297	0.001	0.001	0.000	0.000	0.000	0.000
65	A	130	LEU	0	-0.012	-0.012	37.707	0.001	0.001	0.000	0.000	0.000	0.000
66	A	131	ALA	0	-0.021	-0.011	36.800	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	132	GLN	0	-0.052	-0.037	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.029	0.023	32.766	0.002	0.002	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.018	-0.029	32.173	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	135	ALA	0	-0.017	-0.001	30.478	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.013	-0.015	28.301	0.001	0.001	0.000	0.000	0.000	0.000
72	A	137	ALA	0	0.015	-0.004	27.567	0.000	0.000	0.000	0.000	0.000	0.000
73	A	138	GLU	-1	-0.840	-0.916	27.559	0.007	0.007	0.000	0.000	0.000	0.000
74	A	139	MET	0	-0.064	-0.020	23.248	0.001	0.001	0.000	0.000	0.000	0.000
75	A	140	VAL	0	-0.048	0.006	22.809	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	141	ASN	0	0.022	0.009	21.423	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	142	PHE	0	0.005	-0.003	22.153	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	143	GLY	0	0.036	0.009	26.032	0.004	0.004	0.000	0.000	0.000	0.000
79	A	144	PRO	0	-0.018	-0.008	28.817	0.001	0.001	0.000	0.000	0.000	0.000
80	A	145	ALA	0	0.058	0.038	30.190	0.001	0.001	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.054	-0.032	28.024	0.000	0.000	0.000	0.000	0.000	0.000
82	A	147	ALA	0	0.000	0.005	31.436	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	148	SER	0	-0.033	-0.031	34.231	0.002	0.002	0.000	0.000	0.000	0.000
84	A	149	MET	0	0.001	0.010	34.165	0.002	0.002	0.000	0.000	0.000	0.000
85	A	150	SER	0	0.054	0.026	35.252	0.003	0.003	0.000	0.000	0.000	0.000
86	A	151	ASN	0	0.078	0.024	30.311	0.001	0.001	0.000	0.000	0.000	0.000
87	A	152	LEU	0	-0.013	0.010	32.955	0.002	0.002	0.000	0.000	0.000	0.000
88	A	153	TYR	0	-0.044	-0.024	35.715	0.001	0.001	0.000	0.000	0.000	0.000
89	A	154	ILE	0	-0.020	0.003	35.466	0.001	0.001	0.000	0.000	0.000	0.000
90	A	155	ASN	0	-0.039	-0.040	32.802	0.003	0.003	0.000	0.000	0.000	0.000
91	A	156	TYR	0	0.007	0.018	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	157	TYR	0	-0.017	-0.021	30.352	0.002	0.002	0.000	0.000	0.000	0.000
93	A	158	PRO	0	-0.010	-0.018	30.345	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	159	ASP	-1	-0.773	-0.889	33.259	0.000	0.000	0.000	0.000	0.000	0.000
95	A	160	GLU	-1	-0.943	-0.996	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	161	ARG	1	0.854	0.927	36.802	0.006	0.006	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.005	0.025	39.980	0.000	0.000	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.058	-0.050	40.339	0.000	0.000	0.000	0.000	0.000	0.000
99	A	164	VAL	0	0.012	0.014	40.361	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	165	HIS	0	-0.049	-0.020	43.460	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	166	GLY	0	-0.005	-0.006	46.208	0.000	0.000	0.000	0.000	0.000	0.000
102	A	167	GLY	0	0.048	0.025	47.191	0.000	0.000	0.000	0.000	0.000	0.000
103	A	168	VAL	0	0.015	0.009	46.062	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	169	ALA	0	0.029	0.013	48.858	0.000	0.000	0.000	0.000	0.000	0.000
105	A	170	ASP	-1	-0.931	-0.960	51.705	0.000	0.000	0.000	0.000	0.000	0.000
106	A	171	LEU	0	-0.023	-0.012	49.055	0.000	0.000	0.000	0.000	0.000	0.000
107	A	172	ILE	0	-0.001	-0.006	51.227	0.000	0.000	0.000	0.000	0.000	0.000
108	A	173	THR	0	-0.073	-0.031	54.544	0.000	0.000	0.000	0.000	0.000	0.000
109	A	174	ALA	0	-0.050	-0.022	55.478	0.000	0.000	0.000	0.000	0.000	0.000
110	A	175	ASN	0	-0.103	-0.045	54.551	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	176	PRO	0	0.036	0.015	56.362	0.000	0.000	0.000	0.000	0.000	0.000
112	A	177	ALA	0	-0.049	-0.031	58.708	0.001	0.001	0.000	0.000	0.000	0.000
113	A	178	LEU	0	-0.007	0.009	50.923	0.000	0.000	0.000	0.000	0.000	0.000
114	A	179	THR	0	0.018	0.011	53.951	0.000	0.000	0.000	0.000	0.000	0.000
115	A	180	ALA	0	0.064	0.014	48.965	0.000	0.000	0.000	0.000	0.000	0.000
116	A	181	GLU	-1	-0.953	-0.987	48.983	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	182	GLN	0	-0.010	-0.011	50.104	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	183	LEU	0	0.057	0.039	46.795	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.055	-0.009	45.607	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	185	ASN	0	-0.076	-0.036	45.865	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.916	-0.942	47.585	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	187	SER	0	-0.010	-0.021	43.538	0.000	0.000	0.000	0.000	0.000	0.000
123	A	188	ALA	0	0.006	-0.001	39.325	0.001	0.001	0.000	0.000	0.000	0.000
124	A	189	VAL	0	-0.006	-0.004	40.224	0.001	0.001	0.000	0.000	0.000	0.000
125	A	190	VAL	0	0.030	0.034	41.976	0.001	0.001	0.000	0.000	0.000	0.000
126	A	191	GLN	0	-0.066	-0.025	42.421	0.001	0.001	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.062	0.038	40.383	0.000	0.000	0.000	0.000	0.000	0.000
128	A	193	ILE	0	-0.014	-0.016	36.427	0.001	0.001	0.000	0.000	0.000	0.000
129	A	194	PRO	0	0.009	0.009	38.097	0.001	0.001	0.000	0.000	0.000	0.000
130	A	195	GLY	0	0.046	0.026	40.678	0.000	0.000	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.033	-0.031	42.973	0.000	0.000	0.000	0.000	0.000	0.000
132	A	197	GLU	-1	-0.861	-0.920	40.473	0.015	0.015	0.000	0.000	0.000	0.000
133	A	198	GLU	-1	-0.868	-0.943	43.954	0.009	0.009	0.000	0.000	0.000	0.000
134	A	199	ALA	0	0.007	-0.005	46.149	0.000	0.000	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.056	-0.030	45.962	0.000	0.000	0.000	0.000	0.000	0.000
136	A	201	TYR	0	-0.018	-0.019	44.639	0.001	0.001	0.000	0.000	0.000	0.000
137	A	202	ALA	0	0.017	0.044	48.538	0.000	0.000	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.065	-0.041	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	204	ASP	-1	-0.961	-0.975	52.976	0.011	0.011	0.000	0.000	0.000	0.000
140	A	205	SER	0	-0.026	-0.041	55.049	0.000	0.000	0.000	0.000	0.000	0.000
141	A	206	LEU	0	0.009	0.026	52.155	0.000	0.000	0.000	0.000	0.000	0.000
142	A	207	ASP	-1	-0.842	-0.924	56.324	0.005	0.005	0.000	0.000	0.000	0.000
143	A	208	ALA	0	0.001	-0.025	57.899	0.000	0.000	0.000	0.000	0.000	0.000
144	A	209	GLY	0	0.014	0.021	58.028	0.000	0.000	0.000	0.000	0.000	0.000
145	A	210	GLN	0	0.068	0.021	53.883	0.000	0.000	0.000	0.000	0.000	0.000
146	A	212	ALA	0	0.014	0.016	53.929	0.000	0.000	0.000	0.000	0.000	0.000
147	A	213	TYR	0	-0.009	-0.031	46.457	0.000	0.000	0.000	0.000	0.000	0.000
148	A	214	VAL	0	0.045	0.025	48.705	0.000	0.000	0.000	0.000	0.000	0.000
149	A	215	MET	0	-0.006	0.035	48.908	0.000	0.000	0.000	0.000	0.000	0.000
150	A	216	SER	0	0.015	0.004	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	217	ALA	0	0.019	0.001	45.652	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	218	SER	0	-0.005	-0.029	44.825	0.000	0.000	0.000	0.000	0.000	0.000
153	A	219	SER	0	0.002	0.000	45.034	0.000	0.000	0.000	0.000	0.000	0.000
154	A	220	ALA	0	0.002	-0.005	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	221	LEU	0	-0.041	-0.010	39.035	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	222	GLY	0	0.064	0.016	41.046	0.000	0.000	0.000	0.000	0.000	0.000
157	A	223	THR	0	-0.057	-0.031	42.018	0.000	0.000	0.000	0.000	0.000	0.000
158	A	224	ARG	1	0.951	0.984	38.994	0.006	0.006	0.000	0.000	0.000	0.000
159	A	225	LEU	0	-0.016	-0.006	36.085	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	226	LYS	1	0.936	0.970	37.414	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	227	ASP	-1	-0.926	-0.945	39.224	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	228	ILE	0	-0.083	-0.039	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	229	GLU	-1	-0.882	-0.949	34.483	0.000	0.000	0.000	0.000	0.000	0.000
164	A	230	LYS	1	0.917	0.966	35.531	0.010	0.010	0.000	0.000	0.000	0.000
165	A	231	ASN	0	-0.013	-0.011	34.380	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	232	TRP	0	0.079	0.024	25.682	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	233	GLN	0	-0.025	-0.015	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	234	GLN	0	-0.099	-0.030	34.723	0.001	0.001	0.000	0.000	0.000	0.000
169	A	235	ASN	0	-0.065	-0.054	32.331	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	236	ALA	0	0.074	0.040	28.884	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	237	ILE	0	0.008	-0.001	27.598	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	238	LYS	1	0.968	0.982	27.067	0.038	0.038	0.000	0.000	0.000	0.000
173	A	239	LEU	0	-0.056	-0.025	27.001	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	240	LEU	0	0.010	0.007	21.994	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	241	ALA	0	-0.025	-0.006	22.206	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	242	ILE	0	-0.021	-0.002	23.111	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.947	-0.986	24.723	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	244	LYS	1	0.935	0.974	23.833	0.085	0.085	0.000	0.000	0.000	0.000
179	A	245	THR	0	0.027	-0.003	20.180	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	246	ALA	0	-0.028	-0.009	19.597	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.986	-0.982	20.915	-0.125	-0.125	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.091	-0.049	18.249	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.676	-0.812	13.075	-0.309	-0.309	0.000	0.000	0.000	0.000
184	A	250	GLN	0	-0.068	-0.049	16.260	0.019	0.019	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.063	0.028	18.788	0.009	0.009	0.000	0.000	0.000	0.000
186	A	252	LEU	0	0.050	0.020	13.227	0.020	0.020	0.000	0.000	0.000	0.000
187	A	253	ASN	0	0.032	0.013	13.011	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	254	GLN	0	-0.011	0.000	15.138	0.016	0.016	0.000	0.000	0.000	0.000
189	A	255	TRP	0	0.024	0.002	17.487	0.010	0.010	0.000	0.000	0.000	0.000
190	A	256	PHE	0	0.071	0.015	13.681	0.016	0.016	0.000	0.000	0.000	0.000
191	A	257	ASN	0	-0.042	-0.032	13.236	0.027	0.027	0.000	0.000	0.000	0.000
192	A	258	SER	0	-0.027	-0.013	16.253	0.009	0.009	0.000	0.000	0.000	0.000
193	A	259	LEU	0	-0.008	-0.001	17.233	0.011	0.011	0.000	0.000	0.000	0.000
194	A	260	LEU	0	-0.028	-0.011	13.134	0.014	0.014	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.031	0.007	16.862	0.004	0.004	0.000	0.000	0.000	0.000
196	A	262	LEU	0	-0.012	0.019	19.938	0.003	0.003	0.000	0.000	0.000	0.000
197	A	263	VAL	0	0.007	0.000	17.831	0.002	0.002	0.000	0.000	0.000	0.000
198	A	264	GLU	-1	-0.878	-0.964	16.215	0.005	0.005	0.000	0.000	0.000	0.000
199	A	265	THR	0	-0.074	-0.051	20.291	0.000	0.000	0.000	0.000	0.000	0.000
200	A	266	MET	0	0.001	0.031	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	267	LYS	1	0.942	0.973	18.333	-0.046	-0.046	0.000	0.000	0.000	0.000
202	A	268	SER	0	-0.013	0.000	22.403	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	269	ASN	0	-0.008	-0.019	25.010	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	270	ALA	0	0.004	0.015	27.541	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	271	ILE	0	-0.036	-0.015	26.499	0.001	0.001	0.000	0.000	0.000	0.000
206	A	272	GLU	-1	-0.902	-0.976	25.077	0.023	0.023	0.000	0.000	0.000	0.000
207	A	273	GLN	0	-0.032	-0.021	27.009	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	274	PRO	0	-0.007	0.017	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	275	LEU	0	-0.014	0.000	30.652	0.000	0.000	0.000	0.000	0.000	0.000
210	A	276	GLY	0	-0.054	-0.028	32.409	0.001	0.001	0.000	0.000	0.000	0.000
211	A	277	LEU	0	-0.042	-0.008	27.578	0.000	0.000	0.000	0.000	0.000	0.000
212	A	278	SER	0	-0.005	0.012	26.930	0.000	0.000	0.000	0.000	0.000	0.000
213	A	279	GLY	0	-0.005	-0.018	28.883	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	280	LYS	1	0.887	0.956	32.318	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	281	ALA	0	0.046	0.023	33.990	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	282	LYS	1	0.844	0.929	30.091	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	283	GLY	0	0.040	0.017	33.390	0.001	0.001	0.000	0.000	0.000	0.000
218	A	284	HIS	0	0.021	0.013	34.969	0.002	0.002	0.000	0.000	0.000	0.000
219	A	285	LEU	0	0.035	0.036	32.298	0.000	0.000	0.000	0.000	0.000	0.000
220	A	286	PRO	0	-0.015	-0.009	31.328	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	287	ALA	0	0.031	0.004	34.448	0.002	0.002	0.000	0.000	0.000	0.000
222	A	288	ALA	0	-0.020	-0.007	37.959	0.001	0.001	0.000	0.000	0.000	0.000
223	A	289	THR	0	-0.008	0.000	39.263	0.001	0.001	0.000	0.000	0.000	0.000
224	A	290	ALA	0	-0.003	-0.010	41.005	0.000	0.000	0.000	0.000	0.000	0.000
225	A	291	GLY	0	0.006	0.023	40.444	0.001	0.001	0.000	0.000	0.000	0.000
226	A	292	GLN	0	-0.018	-0.013	38.632	0.004	0.004	0.000	0.000	0.000	0.000
227	A	293	SER	0	0.061	0.029	33.816	0.002	0.002	0.000	0.000	0.000	0.000
228	A	294	ARG	1	0.886	0.943	33.027	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	295	ALA	0	0.019	0.009	32.706	0.004	0.004	0.000	0.000	0.000	0.000
230	A	296	ILE	0	0.003	0.001	31.332	0.001	0.001	0.000	0.000	0.000	0.000
231	A	297	ILE	0	0.011	-0.014	27.341	0.001	0.001	0.000	0.000	0.000	0.000
232	A	298	ASN	0	0.017	0.007	28.065	0.009	0.009	0.000	0.000	0.000	0.000
233	A	299	ALA	0	-0.004	0.016	28.986	0.005	0.005	0.000	0.000	0.000	0.000
234	A	300	LYS	1	0.884	0.948	25.849	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	301	LEU	0	0.010	-0.001	23.208	0.003	0.003	0.000	0.000	0.000	0.000
236	A	302	ALA	0	0.021	0.012	24.348	0.009	0.009	0.000	0.000	0.000	0.000
237	A	303	THR	0	-0.050	-0.020	24.860	0.002	0.002	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.015	0.006	18.680	0.001	0.001	0.000	0.000	0.000	0.000
239	A	305	ASN	0	0.035	0.008	20.760	0.021	0.021	0.000	0.000	0.000	0.000
240	A	306	LYS	1	0.929	0.985	21.994	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	307	ALA	0	-0.010	-0.005	20.060	0.001	0.001	0.000	0.000	0.000	0.000
242	A	308	MET	0	-0.042	-0.029	15.493	0.009	0.009	0.000	0.000	0.000	0.000
243	A	309	THR	0	-0.045	-0.027	17.656	0.025	0.025	0.000	0.000	0.000	0.000
244	A	310	ASP	-1	-0.791	-0.884	20.312	0.065	0.065	0.000	0.000	0.000	0.000
245	A	311	PRO	0	-0.002	-0.015	19.878	0.014	0.014	0.000	0.000	0.000	0.000
246	A	312	VAL	0	-0.030	-0.009	20.452	0.007	0.007	0.000	0.000	0.000	0.000
247	A	313	LEU	0	0.011	0.010	14.514	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	314	THR	0	-0.002	-0.011	15.702	0.020	0.020	0.000	0.000	0.000	0.000
249	A	315	ALA	0	-0.015	0.003	15.970	0.043	0.043	0.000	0.000	0.000	0.000
250	A	316	ILE	0	-0.032	-0.007	13.535	0.003	0.003	0.000	0.000	0.000	0.000
251	A	317	LEU	0	0.010	-0.008	10.429	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	318	GLY	0	-0.026	-0.003	11.576	0.136	0.136	0.000	0.000	0.000	0.000
253	A	319	SER	0	-0.011	-0.001	12.761	-0.062	-0.062	0.000	0.000	0.000	0.000
254	A	320	ASN	0	-0.065	-0.059	7.596	-0.196	-0.196	0.000	0.000	0.000	0.000
255	A	321	ASN	0	-0.064	-0.023	6.597	-0.511	-0.511	0.000	0.000	0.000	0.000
256	A	322	GLU	-1	-0.794	-0.881	6.043	3.267	3.267	0.000	0.000	0.000	0.000
257	A	323	ASN	0	-0.021	-0.020	8.855	-0.149	-0.149	0.000	0.000	0.000	0.000
258	A	324	THR	0	0.004	0.005	8.881	-0.129	-0.129	0.000	0.000	0.000	0.000
259	A	325	VAL	0	0.003	0.014	7.608	-0.091	-0.091	0.000	0.000	0.000	0.000
260	A	326	ALA	0	0.018	0.003	10.670	-0.120	-0.120	0.000	0.000	0.000	0.000
261	A	327	ASP	-1	-0.877	-0.931	14.173	0.350	0.350	0.000	0.000	0.000	0.000
262	A	328	THR	0	-0.053	-0.048	11.811	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	329	LEU	0	-0.004	-0.008	12.704	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	330	SER	0	-0.009	0.004	15.584	-0.049	-0.049	0.000	0.000	0.000	0.000
265	A	331	THR	0	-0.018	-0.007	17.884	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	332	ALA	0	0.037	0.024	17.190	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	333	LEU	0	-0.015	-0.006	18.636	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	334	ALA	0	-0.002	0.016	21.336	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	335	ASP	-1	-0.890	-0.947	21.446	0.150	0.150	0.000	0.000	0.000	0.000
270	A	336	THR	0	-0.034	-0.038	22.057	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	337	THR	0	-0.053	-0.037	24.723	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	338	ALA	0	-0.029	-0.011	27.189	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	339	LEU	0	0.001	0.019	26.725	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	340	LEU	0	-0.035	-0.028	28.698	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	341	ALA	0	-0.014	-0.010	30.479	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	342	GLN	0	-0.047	-0.013	31.625	0.000	0.000	0.000	0.000	0.000	0.000
277	A	343	MET	0	-0.030	0.007	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	344	PRO	0	0.003	-0.003	35.057	0.000	0.000	0.000	0.000	0.000	0.000
279	A	345	GLU	-1	-0.930	-0.970	36.590	0.032	0.032	0.000	0.000	0.000	0.000
280	A	346	ASP	-1	-0.829	-0.908	37.480	0.025	0.025	0.000	0.000	0.000	0.000
281	A	347	LEU	0	0.009	-0.023	31.119	0.001	0.001	0.000	0.000	0.000	0.000
282	A	348	ALA	0	0.013	0.011	35.179	0.001	0.001	0.000	0.000	0.000	0.000
283	A	349	THR	0	-0.102	-0.048	37.028	0.000	0.000	0.000	0.000	0.000	0.000
284	A	350	ALA	0	-0.011	0.003	34.844	0.001	0.001	0.000	0.000	0.000	0.000
285	A	351	ASP	-1	-0.911	-0.948	35.620	0.038	0.038	0.000	0.000	0.000	0.000
286	A	352	LYS	1	0.910	0.941	33.588	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	353	ALA	0	-0.011	-0.003	31.570	0.001	0.001	0.000	0.000	0.000	0.000
288	A	354	THR	0	0.095	0.035	30.232	0.004	0.004	0.000	0.000	0.000	0.000
289	A	355	GLN	0	-0.008	-0.012	29.852	0.003	0.003	0.000	0.000	0.000	0.000
290	A	356	GLN	0	-0.041	-0.011	25.223	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	357	GLU	-1	-0.863	-0.940	25.869	0.083	0.083	0.000	0.000	0.000	0.000
292	A	358	LEU	0	0.011	0.021	24.927	0.008	0.008	0.000	0.000	0.000	0.000
293	A	359	TYR	0	-0.011	-0.010	22.023	0.005	0.005	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.853	-0.934	21.565	0.077	0.077	0.000	0.000	0.000	0.000
295	A	361	HIS	0	-0.043	-0.030	20.122	0.019	0.019	0.000	0.000	0.000	0.000
296	A	362	LEU	0	-0.006	-0.005	19.718	0.013	0.013	0.000	0.000	0.000	0.000
297	A	363	THR	0	-0.020	-0.025	17.346	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	364	ASN	0	0.034	0.018	15.520	0.022	0.022	0.000	0.000	0.000	0.000
299	A	365	ILE	0	0.045	0.033	14.736	0.029	0.029	0.000	0.000	0.000	0.000
300	A	366	THR	0	-0.036	-0.026	14.528	0.005	0.005	0.000	0.000	0.000	0.000
301	A	367	ARG	1	0.877	0.946	10.705	-0.278	-0.278	0.000	0.000	0.000	0.000
302	A	368	LEU	0	0.011	0.024	10.174	0.019	0.019	0.000	0.000	0.000	0.000
303	A	369	ILE	0	0.036	0.020	10.082	0.048	0.048	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.901	0.950	9.691	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	371	SER	0	-0.092	-0.063	5.957	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	372	GLN	0	0.013	0.004	4.929	0.007	0.140	-0.001	-0.004	-0.128	0.000
307	A	373	LEU	0	0.025	0.022	6.658	0.065	0.065	0.000	0.000	0.000	0.000
308	A	374	ILE	0	0.007	-0.003	7.537	-0.054	-0.054	0.000	0.000	0.000	0.000
309	A	375	PRO	0	-0.032	-0.015	2.476	-0.695	-0.132	0.502	-0.293	-0.771	-0.001
310	A	376	THR	0	0.008	-0.001	4.580	-0.406	-0.353	-0.001	-0.006	-0.046	0.000
311	A	377	LEU	0	-0.020	-0.012	6.246	-0.075	-0.075	0.000	0.000	0.000	0.000
312	A	378	GLY	0	0.022	0.028	6.924	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	379	ILE	0	-0.059	-0.001	7.894	0.056	0.056	0.000	0.000	0.000	0.000
314	A	380	ARG	1	0.811	0.871	8.120	0.262	0.262	0.000	0.000	0.000	0.000
315	A	381	VAL	0	-0.014	0.010	8.386	0.064	0.064	0.000	0.000	0.000	0.000
316	A	382	GLY	0	0.002	-0.001	10.953	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	383	PHE	0	-0.045	-0.019	14.417	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ILE)