FMO DATABASE

FMODB ID: VR351

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4382631.37549
FMO2-HF: Nuclear repulsion	4263419.196281
FMO2-HF: Total energy	-119212.17921
FMO2-MP2: Total energy	-119560.012542

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.
1.496	3.55	0.563	-0.847	-1.769	-0.002

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 : -0.038 / q_NPA : -0.035

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	0.004	0.014	3.891	0.245	1.564	-0.012	-0.524	-0.783	-0.001
4	A	69	VAL	0	-0.024	-0.009	6.315	0.195	0.195	0.000	0.000	0.000	0.000
5	A	70	ASP	-1	-0.942	-0.964	9.622	-0.377	-0.377	0.000	0.000	0.000	0.000
6	A	71	ILE	0	-0.023	-0.014	12.127	0.085	0.085	0.000	0.000	0.000	0.000
7	A	72	SER	0	-0.023	-0.016	15.257	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	73	ALA	0	0.097	0.030	18.738	0.007	0.007	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.808	-0.868	20.721	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	75	THR	0	0.008	0.016	18.398	0.005	0.005	0.000	0.000	0.000	0.000
11	A	76	GLU	-1	-0.823	-0.919	16.393	-0.122	-0.122	0.000	0.000	0.000	0.000
12	A	77	LYS	1	0.867	0.915	19.399	0.047	0.047	0.000	0.000	0.000	0.000
13	A	78	THR	0	-0.028	-0.018	23.062	0.008	0.008	0.000	0.000	0.000	0.000
14	A	79	TYR	0	0.012	0.006	18.090	0.003	0.003	0.000	0.000	0.000	0.000
15	A	80	LEU	0	0.016	0.003	19.100	0.009	0.009	0.000	0.000	0.000	0.000
16	A	81	THR	0	-0.038	-0.034	22.452	0.002	0.002	0.000	0.000	0.000	0.000
17	A	82	HIS	1	0.769	0.848	22.530	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	83	VAL	0	-0.007	0.017	20.869	0.005	0.005	0.000	0.000	0.000	0.000
19	A	84	ALA	0	0.008	-0.001	24.310	0.002	0.002	0.000	0.000	0.000	0.000
20	A	85	ASN	0	-0.008	-0.019	27.253	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	86	ASP	-1	-0.837	-0.891	27.302	0.032	0.032	0.000	0.000	0.000	0.000
22	A	87	MET	0	-0.119	-0.069	22.267	0.006	0.006	0.000	0.000	0.000	0.000
23	A	88	VAL	0	0.012	0.010	25.510	0.000	0.000	0.000	0.000	0.000	0.000
24	A	89	ILE	0	0.007	0.006	28.080	0.000	0.000	0.000	0.000	0.000	0.000
25	A	90	PRO	0	-0.021	-0.011	30.204	0.000	0.000	0.000	0.000	0.000	0.000
26	A	91	ALA	0	0.024	0.028	29.575	0.001	0.001	0.000	0.000	0.000	0.000
27	A	92	TYR	0	0.009	-0.009	29.060	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	93	ALA	0	0.015	0.015	33.647	0.000	0.000	0.000	0.000	0.000	0.000
29	A	94	ASP	-1	-0.844	-0.901	34.985	0.024	0.024	0.000	0.000	0.000	0.000
30	A	95	ALA	0	0.056	0.022	34.759	0.000	0.000	0.000	0.000	0.000	0.000
31	A	96	ALA	0	-0.005	-0.006	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	97	LYS	1	0.866	0.927	38.905	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	98	GLN	0	-0.032	-0.027	38.531	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	99	SER	0	0.038	0.022	40.916	0.000	0.000	0.000	0.000	0.000	0.000
35	A	100	ASP	-1	-0.819	-0.888	42.623	0.006	0.006	0.000	0.000	0.000	0.000
36	A	101	LEU	0	-0.055	-0.018	44.645	0.000	0.000	0.000	0.000	0.000	0.000
37	A	102	LEU	0	0.024	0.007	43.879	0.000	0.000	0.000	0.000	0.000	0.000
38	A	103	HIS	0	-0.012	0.004	46.507	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	104	ASP	-1	-0.833	-0.908	48.690	0.009	0.009	0.000	0.000	0.000	0.000
40	A	105	LEU	0	-0.007	-0.004	48.073	0.000	0.000	0.000	0.000	0.000	0.000
41	A	106	ALA	0	0.044	0.021	50.501	0.000	0.000	0.000	0.000	0.000	0.000
42	A	107	GLN	0	-0.051	-0.037	52.329	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	108	LYS	1	0.775	0.871	53.735	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	109	HIS	0	0.017	-0.002	53.347	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	110	CYS	0	-0.026	-0.019	53.265	0.000	0.000	0.000	0.000	0.000	0.000
46	A	111	GLN	0	-0.076	-0.028	57.739	0.000	0.000	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.860	0.930	60.447	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	113	ALA	0	0.059	0.055	59.979	0.000	0.000	0.000	0.000	0.000	0.000
49	A	114	PRO	0	-0.060	-0.038	60.286	0.000	0.000	0.000	0.000	0.000	0.000
50	A	115	VAL	0	0.001	0.003	55.120	0.000	0.000	0.000	0.000	0.000	0.000
51	A	116	SER	0	-0.001	-0.011	56.444	0.000	0.000	0.000	0.000	0.000	0.000
52	A	117	GLY	0	0.028	0.014	56.943	0.000	0.000	0.000	0.000	0.000	0.000
53	A	118	ASP	-1	-0.885	-0.949	54.677	0.016	0.016	0.000	0.000	0.000	0.000
54	A	119	GLU	-1	-0.955	-0.972	53.560	0.013	0.013	0.000	0.000	0.000	0.000
55	A	120	LEU	0	-0.030	-0.010	51.387	0.000	0.000	0.000	0.000	0.000	0.000
56	A	121	GLN	0	-0.033	-0.032	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	122	ALA	0	0.027	0.021	48.748	0.001	0.001	0.000	0.000	0.000	0.000
58	A	123	LEU	0	-0.041	-0.017	48.047	0.000	0.000	0.000	0.000	0.000	0.000
59	A	124	ARG	1	0.859	0.938	46.306	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	125	ASP	-1	-0.860	-0.921	44.468	0.023	0.023	0.000	0.000	0.000	0.000
61	A	126	GLN	0	-0.041	-0.028	42.562	0.002	0.002	0.000	0.000	0.000	0.000
62	A	127	TRP	0	-0.048	-0.032	39.316	0.001	0.001	0.000	0.000	0.000	0.000
63	A	128	LEU	0	0.024	0.021	38.090	0.000	0.000	0.000	0.000	0.000	0.000
64	A	129	VAL	0	0.006	0.009	38.247	0.002	0.002	0.000	0.000	0.000	0.000
65	A	130	LEU	0	-0.014	-0.012	37.663	0.001	0.001	0.000	0.000	0.000	0.000
66	A	131	ALA	0	-0.017	-0.008	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	132	GLN	0	-0.060	-0.042	33.917	0.000	0.000	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.013	0.013	32.720	0.002	0.002	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.012	-0.033	32.183	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	135	ALA	0	-0.018	-0.004	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.007	-0.012	28.264	0.001	0.001	0.000	0.000	0.000	0.000
72	A	137	ALA	0	0.011	-0.006	27.532	0.000	0.000	0.000	0.000	0.000	0.000
73	A	138	GLU	-1	-0.808	-0.872	27.556	0.010	0.010	0.000	0.000	0.000	0.000
74	A	139	MET	0	-0.056	-0.017	23.237	0.001	0.001	0.000	0.000	0.000	0.000
75	A	140	VAL	0	-0.058	0.003	22.785	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	141	ASN	0	0.011	0.001	21.289	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	142	PHE	0	0.009	-0.002	22.205	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	143	GLY	0	0.044	0.016	26.011	0.004	0.004	0.000	0.000	0.000	0.000
79	A	144	PRO	0	-0.014	-0.011	28.823	0.001	0.001	0.000	0.000	0.000	0.000
80	A	145	ALA	0	0.055	0.037	30.153	0.001	0.001	0.000	0.000	0.000	0.000
81	A	146	THR	0	-0.040	-0.026	28.016	0.000	0.000	0.000	0.000	0.000	0.000
82	A	147	ALA	0	-0.014	-0.001	31.412	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	148	SER	0	-0.024	-0.026	34.215	0.002	0.002	0.000	0.000	0.000	0.000
84	A	149	MET	0	0.006	0.010	34.157	0.001	0.001	0.000	0.000	0.000	0.000
85	A	150	SER	0	0.047	0.021	35.246	0.003	0.003	0.000	0.000	0.000	0.000
86	A	151	ASN	0	0.078	0.021	30.591	0.000	0.000	0.000	0.000	0.000	0.000
87	A	152	LEU	0	-0.022	0.007	33.134	0.002	0.002	0.000	0.000	0.000	0.000
88	A	153	TYR	0	-0.034	-0.023	35.674	0.001	0.001	0.000	0.000	0.000	0.000
89	A	154	ILE	0	-0.026	0.003	35.525	0.001	0.001	0.000	0.000	0.000	0.000
90	A	155	ASN	0	-0.053	-0.058	32.551	0.002	0.002	0.000	0.000	0.000	0.000
91	A	156	TYR	0	0.013	0.021	34.482	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	157	TYR	0	-0.011	-0.018	30.339	0.002	0.002	0.000	0.000	0.000	0.000
93	A	158	PRO	0	-0.016	-0.021	30.291	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	159	ASP	-1	-0.769	-0.884	33.200	0.001	0.001	0.000	0.000	0.000	0.000
95	A	160	GLU	-1	-0.891	-0.955	32.136	0.002	0.002	0.000	0.000	0.000	0.000
96	A	161	ARG	1	0.863	0.931	36.741	0.005	0.005	0.000	0.000	0.000	0.000
97	A	162	GLY	0	0.005	0.024	39.919	0.000	0.000	0.000	0.000	0.000	0.000
98	A	163	LEU	0	-0.056	-0.047	40.245	0.000	0.000	0.000	0.000	0.000	0.000
99	A	164	VAL	0	0.021	0.010	40.313	0.000	0.000	0.000	0.000	0.000	0.000
100	A	165	HIS	0	-0.089	-0.056	43.403	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	166	GLY	0	0.012	0.004	46.146	0.000	0.000	0.000	0.000	0.000	0.000
102	A	167	GLY	0	0.046	0.021	47.136	0.000	0.000	0.000	0.000	0.000	0.000
103	A	168	VAL	0	0.010	0.007	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	169	ALA	0	0.029	0.014	48.804	0.000	0.000	0.000	0.000	0.000	0.000
105	A	170	ASP	-1	-0.917	-0.947	51.602	0.001	0.001	0.000	0.000	0.000	0.000
106	A	171	LEU	0	-0.028	-0.015	49.122	0.000	0.000	0.000	0.000	0.000	0.000
107	A	172	ILE	0	-0.006	-0.008	51.275	0.000	0.000	0.000	0.000	0.000	0.000
108	A	173	THR	0	-0.082	-0.045	54.492	0.000	0.000	0.000	0.000	0.000	0.000
109	A	174	ALA	0	-0.050	-0.020	55.407	0.000	0.000	0.000	0.000	0.000	0.000
110	A	175	ASN	0	-0.090	-0.037	54.200	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	176	PRO	0	0.031	0.010	56.314	0.000	0.000	0.000	0.000	0.000	0.000
112	A	177	ALA	0	-0.051	-0.032	58.677	0.001	0.001	0.000	0.000	0.000	0.000
113	A	178	LEU	0	-0.013	0.005	50.794	0.000	0.000	0.000	0.000	0.000	0.000
114	A	179	THR	0	-0.029	-0.034	53.886	0.000	0.000	0.000	0.000	0.000	0.000
115	A	180	ALA	0	0.056	0.011	48.973	0.000	0.000	0.000	0.000	0.000	0.000
116	A	181	GLU	-1	-0.899	-0.940	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	182	GLN	0	0.004	0.000	50.073	0.000	0.000	0.000	0.000	0.000	0.000
118	A	183	LEU	0	0.053	0.037	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	184	ALA	0	-0.044	0.000	45.576	0.000	0.000	0.000	0.000	0.000	0.000
120	A	185	ASN	0	-0.080	-0.037	45.836	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.903	-0.938	47.569	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	187	SER	0	-0.027	-0.025	43.541	0.000	0.000	0.000	0.000	0.000	0.000
123	A	188	ALA	0	0.014	-0.009	39.268	0.001	0.001	0.000	0.000	0.000	0.000
124	A	189	VAL	0	-0.007	0.003	40.461	0.001	0.001	0.000	0.000	0.000	0.000
125	A	190	VAL	0	0.016	0.027	41.928	0.001	0.001	0.000	0.000	0.000	0.000
126	A	191	GLN	0	-0.056	-0.027	42.447	0.000	0.000	0.000	0.000	0.000	0.000
127	A	192	GLY	0	0.067	0.042	40.349	0.000	0.000	0.000	0.000	0.000	0.000
128	A	193	ILE	0	-0.009	-0.014	36.305	0.001	0.001	0.000	0.000	0.000	0.000
129	A	194	PRO	0	0.008	0.007	38.056	0.001	0.001	0.000	0.000	0.000	0.000
130	A	195	GLY	0	0.045	0.028	40.618	0.000	0.000	0.000	0.000	0.000	0.000
131	A	196	LEU	0	-0.024	-0.027	42.841	0.000	0.000	0.000	0.000	0.000	0.000
132	A	197	GLU	-1	-0.849	-0.916	40.070	0.017	0.017	0.000	0.000	0.000	0.000
133	A	198	GLU	-1	-0.827	-0.910	43.908	0.010	0.010	0.000	0.000	0.000	0.000
134	A	199	ALA	0	-0.011	-0.013	46.099	0.000	0.000	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.052	-0.025	45.800	0.000	0.000	0.000	0.000	0.000	0.000
136	A	201	TYR	0	-0.011	-0.017	44.436	0.001	0.001	0.000	0.000	0.000	0.000
137	A	202	ALA	0	0.010	0.042	48.481	0.000	0.000	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.043	-0.027	50.873	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	204	ASP	-1	-0.959	-0.974	52.918	0.012	0.012	0.000	0.000	0.000	0.000
140	A	205	SER	0	0.000	-0.038	54.989	0.000	0.000	0.000	0.000	0.000	0.000
141	A	206	LEU	0	0.002	0.024	52.115	0.000	0.000	0.000	0.000	0.000	0.000
142	A	207	ASP	-1	-0.834	-0.917	56.278	0.006	0.006	0.000	0.000	0.000	0.000
143	A	208	ALA	0	0.004	-0.027	57.859	0.000	0.000	0.000	0.000	0.000	0.000
144	A	209	GLY	0	0.019	0.023	57.993	0.000	0.000	0.000	0.000	0.000	0.000
145	A	210	GLN	0	0.033	0.005	54.041	0.000	0.000	0.000	0.000	0.000	0.000
146	A	212	ALA	0	0.016	0.015	53.895	0.000	0.000	0.000	0.000	0.000	0.000
147	A	213	TYR	0	-0.008	-0.028	46.493	0.000	0.000	0.000	0.000	0.000	0.000
148	A	214	VAL	0	0.040	0.026	48.686	0.000	0.000	0.000	0.000	0.000	0.000
149	A	215	MET	0	-0.013	0.023	48.875	0.000	0.000	0.000	0.000	0.000	0.000
150	A	216	SER	0	0.023	0.010	49.614	0.000	0.000	0.000	0.000	0.000	0.000
151	A	217	ALA	0	0.006	-0.005	45.692	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	218	SER	0	-0.005	-0.022	44.796	0.000	0.000	0.000	0.000	0.000	0.000
153	A	219	SER	0	-0.001	0.004	45.008	0.000	0.000	0.000	0.000	0.000	0.000
154	A	220	ALA	0	0.009	0.001	45.399	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	221	LEU	0	-0.041	-0.013	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	222	GLY	0	0.060	0.017	41.026	0.000	0.000	0.000	0.000	0.000	0.000
157	A	223	THR	0	-0.055	-0.034	42.002	0.000	0.000	0.000	0.000	0.000	0.000
158	A	224	ARG	1	0.932	0.986	38.999	0.003	0.003	0.000	0.000	0.000	0.000
159	A	225	LEU	0	-0.018	-0.008	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	226	LYS	1	0.858	0.903	37.402	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	227	ASP	-1	-0.918	-0.942	39.219	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	228	ILE	0	-0.097	-0.041	32.921	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	229	GLU	-1	-0.878	-0.944	34.481	0.003	0.003	0.000	0.000	0.000	0.000
164	A	230	LYS	1	0.898	0.948	35.530	0.007	0.007	0.000	0.000	0.000	0.000
165	A	231	ASN	0	-0.004	-0.009	34.582	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	232	TRP	0	0.071	0.020	25.784	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	233	GLN	0	-0.038	-0.024	32.221	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	234	GLN	0	-0.070	-0.012	34.730	0.001	0.001	0.000	0.000	0.000	0.000
169	A	235	ASN	0	-0.035	-0.030	32.210	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	236	ALA	0	0.085	0.047	28.894	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	237	ILE	0	0.007	-0.001	27.618	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	238	LYS	1	0.904	0.952	27.098	0.030	0.030	0.000	0.000	0.000	0.000
173	A	239	LEU	0	-0.060	-0.028	27.032	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	240	LEU	0	0.011	0.003	21.940	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	241	ALA	0	-0.021	-0.003	22.276	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	242	ILE	0	-0.021	-0.004	23.150	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.933	-0.980	24.762	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	244	LYS	1	0.912	0.964	23.890	0.073	0.073	0.000	0.000	0.000	0.000
179	A	245	THR	0	0.008	-0.005	20.200	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	246	ALA	0	-0.045	-0.019	19.654	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.931	-0.967	20.984	-0.118	-0.118	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.097	-0.045	18.316	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.681	-0.795	13.249	-0.275	-0.275	0.000	0.000	0.000	0.000
184	A	250	GLN	0	-0.042	-0.037	16.297	0.017	0.017	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.066	0.029	18.828	0.009	0.009	0.000	0.000	0.000	0.000
186	A	252	LEU	0	0.034	0.017	13.514	0.020	0.020	0.000	0.000	0.000	0.000
187	A	253	ASN	0	0.037	0.014	13.094	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	254	GLN	0	-0.015	0.001	15.157	0.014	0.014	0.000	0.000	0.000	0.000
189	A	255	TRP	0	0.024	0.003	17.562	0.010	0.010	0.000	0.000	0.000	0.000
190	A	256	PHE	0	0.067	0.014	13.628	0.017	0.017	0.000	0.000	0.000	0.000
191	A	257	ASN	0	-0.043	-0.033	13.253	0.027	0.027	0.000	0.000	0.000	0.000
192	A	258	SER	0	-0.023	-0.013	16.241	0.008	0.008	0.000	0.000	0.000	0.000
193	A	259	LEU	0	-0.008	0.000	17.199	0.010	0.010	0.000	0.000	0.000	0.000
194	A	260	LEU	0	-0.027	-0.011	13.102	0.013	0.013	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.027	0.005	16.823	0.003	0.003	0.000	0.000	0.000	0.000
196	A	262	LEU	0	-0.013	0.022	19.884	0.002	0.002	0.000	0.000	0.000	0.000
197	A	263	VAL	0	0.010	0.000	17.780	0.001	0.001	0.000	0.000	0.000	0.000
198	A	264	GLU	-1	-0.833	-0.903	16.315	0.014	0.014	0.000	0.000	0.000	0.000
199	A	265	THR	0	-0.051	-0.047	20.238	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	266	MET	0	-0.010	0.021	23.631	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	267	LYS	1	0.921	0.955	18.373	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	268	SER	0	-0.013	-0.004	23.158	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	269	ASN	0	-0.023	-0.030	24.951	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	270	ALA	0	0.008	0.016	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	271	ILE	0	-0.028	-0.009	26.453	0.001	0.001	0.000	0.000	0.000	0.000
206	A	272	GLU	-1	-0.829	-0.907	24.461	0.025	0.025	0.000	0.000	0.000	0.000
207	A	273	GLN	0	-0.025	-0.013	26.774	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	274	PRO	0	0.005	0.023	30.232	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	275	LEU	0	0.002	0.014	30.590	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	276	GLY	0	-0.023	-0.010	32.341	0.000	0.000	0.000	0.000	0.000	0.000
211	A	277	LEU	0	-0.037	-0.006	27.512	0.000	0.000	0.000	0.000	0.000	0.000
212	A	278	SER	0	0.003	0.007	26.794	0.000	0.000	0.000	0.000	0.000	0.000
213	A	279	GLY	0	0.002	-0.012	28.813	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	280	LYS	1	0.893	0.957	32.252	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	281	ALA	0	0.044	0.023	33.928	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	282	LYS	1	0.745	0.860	30.572	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	283	GLY	0	0.035	0.017	33.332	0.001	0.001	0.000	0.000	0.000	0.000
218	A	284	HIS	0	0.020	0.013	34.931	0.002	0.002	0.000	0.000	0.000	0.000
219	A	285	LEU	0	0.030	0.035	32.272	0.000	0.000	0.000	0.000	0.000	0.000
220	A	286	PRO	0	-0.019	-0.012	31.304	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	287	ALA	0	0.027	0.001	34.390	0.002	0.002	0.000	0.000	0.000	0.000
222	A	288	ALA	0	-0.020	-0.006	37.900	0.001	0.001	0.000	0.000	0.000	0.000
223	A	289	THR	0	-0.015	-0.001	39.201	0.001	0.001	0.000	0.000	0.000	0.000
224	A	290	ALA	0	-0.007	-0.010	40.953	0.000	0.000	0.000	0.000	0.000	0.000
225	A	291	GLY	0	-0.006	0.016	40.372	0.001	0.001	0.000	0.000	0.000	0.000
226	A	292	GLN	0	-0.051	-0.044	38.570	0.004	0.004	0.000	0.000	0.000	0.000
227	A	293	SER	0	0.038	0.025	33.867	0.002	0.002	0.000	0.000	0.000	0.000
228	A	294	ARG	1	0.901	0.953	32.959	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	295	ALA	0	0.027	0.014	32.637	0.004	0.004	0.000	0.000	0.000	0.000
230	A	296	ILE	0	0.010	0.005	31.194	0.001	0.001	0.000	0.000	0.000	0.000
231	A	297	ILE	0	0.011	-0.011	27.287	0.001	0.001	0.000	0.000	0.000	0.000
232	A	298	ASN	0	0.026	0.011	28.000	0.009	0.009	0.000	0.000	0.000	0.000
233	A	299	ALA	0	-0.004	0.015	28.925	0.005	0.005	0.000	0.000	0.000	0.000
234	A	300	LYS	1	0.879	0.947	25.770	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	301	LEU	0	0.002	-0.003	23.277	0.004	0.004	0.000	0.000	0.000	0.000
236	A	302	ALA	0	0.019	0.011	24.288	0.010	0.010	0.000	0.000	0.000	0.000
237	A	303	THR	0	-0.061	-0.036	25.006	0.002	0.002	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.018	0.006	18.416	0.001	0.001	0.000	0.000	0.000	0.000
239	A	305	ASN	0	0.033	0.010	20.710	0.021	0.021	0.000	0.000	0.000	0.000
240	A	306	LYS	1	0.912	0.984	21.974	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	307	ALA	0	-0.015	-0.010	20.074	0.001	0.001	0.000	0.000	0.000	0.000
242	A	308	MET	0	-0.033	-0.024	15.375	0.010	0.010	0.000	0.000	0.000	0.000
243	A	309	THR	0	-0.041	-0.028	17.623	0.026	0.026	0.000	0.000	0.000	0.000
244	A	310	ASP	-1	-0.772	-0.866	20.243	0.072	0.072	0.000	0.000	0.000	0.000
245	A	311	PRO	0	-0.005	-0.016	19.855	0.013	0.013	0.000	0.000	0.000	0.000
246	A	312	VAL	0	-0.041	-0.014	20.426	0.007	0.007	0.000	0.000	0.000	0.000
247	A	313	LEU	0	0.010	0.014	14.532	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	314	THR	0	0.009	-0.011	15.680	0.021	0.021	0.000	0.000	0.000	0.000
249	A	315	ALA	0	-0.026	-0.001	15.941	0.043	0.043	0.000	0.000	0.000	0.000
250	A	316	ILE	0	-0.030	-0.007	13.486	0.002	0.002	0.000	0.000	0.000	0.000
251	A	317	LEU	0	0.008	-0.005	10.333	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	318	GLY	0	-0.027	-0.004	11.545	0.135	0.135	0.000	0.000	0.000	0.000
253	A	319	SER	0	-0.013	-0.002	12.656	-0.064	-0.064	0.000	0.000	0.000	0.000
254	A	320	ASN	0	-0.070	-0.063	7.587	-0.235	-0.235	0.000	0.000	0.000	0.000
255	A	321	ASN	0	-0.058	-0.016	6.512	-0.557	-0.557	0.000	0.000	0.000	0.000
256	A	322	GLU	-1	-0.799	-0.891	6.057	3.294	3.294	0.000	0.000	0.000	0.000
257	A	323	ASN	0	-0.010	-0.011	8.855	-0.141	-0.141	0.000	0.000	0.000	0.000
258	A	324	THR	0	0.009	0.009	8.922	-0.097	-0.097	0.000	0.000	0.000	0.000
259	A	325	VAL	0	-0.021	0.000	7.592	-0.095	-0.095	0.000	0.000	0.000	0.000
260	A	326	ALA	0	0.020	0.006	10.656	-0.121	-0.121	0.000	0.000	0.000	0.000
261	A	327	ASP	-1	-0.856	-0.923	14.143	0.361	0.361	0.000	0.000	0.000	0.000
262	A	328	THR	0	-0.053	-0.039	11.894	-0.065	-0.065	0.000	0.000	0.000	0.000
263	A	329	LEU	0	0.003	-0.005	12.776	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	330	SER	0	0.021	0.013	15.560	-0.046	-0.046	0.000	0.000	0.000	0.000
265	A	331	THR	0	-0.077	-0.042	17.977	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	332	ALA	0	0.039	0.025	17.212	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	333	LEU	0	-0.008	-0.003	18.518	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	334	ALA	0	0.005	0.018	21.315	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	335	ASP	-1	-0.878	-0.940	21.489	0.149	0.149	0.000	0.000	0.000	0.000
270	A	336	THR	0	-0.036	-0.037	21.991	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	337	THR	0	-0.062	-0.042	24.642	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	338	ALA	0	-0.027	-0.009	27.231	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	339	LEU	0	0.016	0.017	26.567	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	340	LEU	0	-0.034	-0.025	28.632	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	341	ALA	0	-0.019	-0.012	30.400	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	342	GLN	0	-0.050	-0.010	32.209	0.000	0.000	0.000	0.000	0.000	0.000
277	A	343	MET	0	-0.032	0.007	31.329	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	344	PRO	0	0.002	-0.007	34.978	0.000	0.000	0.000	0.000	0.000	0.000
279	A	345	GLU	-1	-0.891	-0.941	36.513	0.034	0.034	0.000	0.000	0.000	0.000
280	A	346	ASP	-1	-0.785	-0.896	37.408	0.027	0.027	0.000	0.000	0.000	0.000
281	A	347	LEU	0	0.002	-0.014	31.120	0.001	0.001	0.000	0.000	0.000	0.000
282	A	348	ALA	0	0.009	0.005	35.103	0.001	0.001	0.000	0.000	0.000	0.000
283	A	349	THR	0	-0.115	-0.063	36.953	0.000	0.000	0.000	0.000	0.000	0.000
284	A	350	ALA	0	-0.018	0.002	34.751	0.001	0.001	0.000	0.000	0.000	0.000
285	A	351	ASP	-1	-0.848	-0.915	35.363	0.041	0.041	0.000	0.000	0.000	0.000
286	A	352	LYS	1	0.834	0.896	33.170	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	353	ALA	0	-0.017	-0.008	31.484	0.001	0.001	0.000	0.000	0.000	0.000
288	A	354	THR	0	0.069	0.014	30.144	0.004	0.004	0.000	0.000	0.000	0.000
289	A	355	GLN	0	0.005	0.003	29.767	0.003	0.003	0.000	0.000	0.000	0.000
290	A	356	GLN	0	-0.066	-0.035	24.940	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	357	GLU	-1	-0.886	-0.939	25.784	0.080	0.080	0.000	0.000	0.000	0.000
292	A	358	LEU	0	0.006	0.013	24.840	0.009	0.009	0.000	0.000	0.000	0.000
293	A	359	TYR	0	-0.067	-0.062	22.275	0.007	0.007	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.830	-0.917	21.484	0.074	0.074	0.000	0.000	0.000	0.000
295	A	361	HIS	0	-0.041	-0.031	20.036	0.019	0.019	0.000	0.000	0.000	0.000
296	A	362	LEU	0	-0.002	-0.002	19.635	0.013	0.013	0.000	0.000	0.000	0.000
297	A	363	THR	0	-0.002	-0.005	17.199	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	364	ASN	0	0.048	0.033	15.392	0.023	0.023	0.000	0.000	0.000	0.000
299	A	365	ILE	0	0.045	0.033	14.652	0.030	0.030	0.000	0.000	0.000	0.000
300	A	366	THR	0	-0.038	-0.024	14.458	0.007	0.007	0.000	0.000	0.000	0.000
301	A	367	ARG	1	0.867	0.934	10.475	-0.284	-0.284	0.000	0.000	0.000	0.000
302	A	368	LEU	0	0.010	0.027	10.098	0.021	0.021	0.000	0.000	0.000	0.000
303	A	369	ILE	0	0.031	0.017	10.015	0.054	0.054	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.835	0.891	9.641	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	371	SER	0	-0.081	-0.062	5.893	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	372	GLN	0	-0.001	-0.004	4.853	-0.005	0.135	-0.001	-0.004	-0.134	0.000
307	A	373	LEU	0	0.027	0.025	6.643	0.077	0.077	0.000	0.000	0.000	0.000
308	A	374	ILE	0	0.008	-0.001	7.695	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	375	PRO	0	-0.026	-0.016	2.440	-0.686	-0.135	0.577	-0.313	-0.815	-0.001
310	A	376	THR	0	0.006	0.001	4.580	-0.387	-0.343	-0.001	-0.006	-0.037	0.000
311	A	377	LEU	0	-0.020	-0.013	6.236	-0.088	-0.088	0.000	0.000	0.000	0.000
312	A	378	GLY	0	0.017	0.026	6.976	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	379	ILE	0	-0.072	-0.010	7.941	0.047	0.047	0.000	0.000	0.000	0.000
314	A	380	ARG	1	0.798	0.846	8.131	0.249	0.249	0.000	0.000	0.000	0.000
315	A	381	VAL	0	-0.006	0.014	8.326	0.060	0.060	0.000	0.000	0.000	0.000
316	A	382	GLY	0	-0.005	-0.005	10.927	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	383	PHE	0	-0.040	-0.015	14.414	-0.025	-0.025	0.000	0.000	0.000	0.000

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