FMO DATABASE

FMODB ID: VQQ81

Calculation Name: 3OIT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OIT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8LIL0

Base Structure: X-ray

Registration Date: 2023-09-21

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5935136.938421
FMO2-HF: Nuclear repulsion	5792142.345062
FMO2-HF: Total energy	-142994.593359
FMO2-MP2: Total energy	-143404.610137

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:17:MET)

Summations of interaction energy for fragment #1(A:17:MET)

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.
-3.698	-0.4	0.371	-1.757	-1.911	-0.009

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.001

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	19	ARG	1	0.823	0.869	2.787	-3.499	-0.302	0.372	-1.750	-1.819	-0.009
4	A	20	SER	0	0.046	0.043	5.157	0.242	0.343	-0.001	-0.007	-0.092	0.000
5	A	21	GLN	0	0.007	0.002	7.070	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	22	ARG	1	0.925	0.965	10.513	0.277	0.277	0.000	0.000	0.000	0.000
7	A	23	ALA	0	-0.036	-0.009	12.910	0.036	0.036	0.000	0.000	0.000	0.000
8	A	24	ASP	-1	-1.039	-1.019	16.600	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	25	GLY	0	0.022	0.006	18.906	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	26	LEU	0	-0.030	-0.017	20.904	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	27	ALA	0	-0.050	-0.030	22.151	0.007	0.007	0.000	0.000	0.000	0.000
12	A	28	ALA	0	0.027	0.013	23.539	0.002	0.002	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.021	-0.012	26.975	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	30	LEU	0	-0.024	-0.016	25.941	0.005	0.005	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.020	0.020	30.225	0.004	0.004	0.000	0.000	0.000	0.000
16	A	32	ILE	0	-0.041	-0.026	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	33	GLY	0	0.024	0.029	35.030	0.003	0.003	0.000	0.000	0.000	0.000
18	A	34	THR	0	-0.028	-0.015	36.877	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.003	-0.009	39.542	0.002	0.002	0.000	0.000	0.000	0.000
20	A	36	ASN	0	-0.006	-0.028	41.868	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	37	PRO	0	0.035	0.028	44.624	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	PRO	0	0.018	0.006	46.938	0.001	0.001	0.000	0.000	0.000	0.000
23	A	39	ASN	0	-0.034	-0.010	50.175	0.002	0.002	0.000	0.000	0.000	0.000
24	A	40	CYS	0	-0.016	0.002	52.106	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	41	VAL	0	0.052	0.033	53.530	0.001	0.001	0.000	0.000	0.000	0.000
26	A	42	THR	0	0.053	0.018	54.855	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	43	GLN	0	0.003	0.006	55.268	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	44	GLU	-1	-0.986	-0.993	57.787	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	45	GLU	-1	-0.879	-0.943	59.420	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	46	ILE	0	-0.012	0.006	54.845	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	PRO	0	-0.032	-0.031	58.740	0.000	0.000	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.843	-0.916	61.580	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	49	PHE	0	-0.011	0.012	55.205	0.000	0.000	0.000	0.000	0.000	0.000
34	A	50	TYR	0	-0.040	-0.047	56.082	0.000	0.000	0.000	0.000	0.000	0.000
35	A	51	PHE	0	-0.005	-0.017	59.306	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	52	ARG	1	0.991	1.020	62.785	0.021	0.021	0.000	0.000	0.000	0.000
37	A	53	VAL	0	-0.037	-0.016	57.566	0.000	0.000	0.000	0.000	0.000	0.000
38	A	54	THR	0	-0.031	-0.018	58.247	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	55	ASN	0	-0.073	-0.029	60.886	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	56	SER	0	0.041	0.006	63.011	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.853	-0.937	65.470	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	58	HIS	0	-0.038	-0.005	67.497	0.001	0.001	0.000	0.000	0.000	0.000
43	A	59	LEU	0	-0.013	-0.005	65.127	0.000	0.000	0.000	0.000	0.000	0.000
44	A	60	THR	0	0.036	0.006	67.744	0.000	0.000	0.000	0.000	0.000	0.000
45	A	61	ALA	0	0.000	-0.004	69.161	0.000	0.000	0.000	0.000	0.000	0.000
46	A	62	LEU	0	-0.010	-0.003	62.621	0.000	0.000	0.000	0.000	0.000	0.000
47	A	63	LYS	1	0.870	0.938	64.479	0.020	0.020	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.913	-0.966	64.852	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	65	LYS	1	0.892	0.942	63.599	0.023	0.023	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.041	0.026	56.977	0.000	0.000	0.000	0.000	0.000	0.000
51	A	67	LYS	1	0.956	0.981	60.864	0.019	0.019	0.000	0.000	0.000	0.000
52	A	68	ARG	1	0.946	0.972	62.331	0.019	0.019	0.000	0.000	0.000	0.000
53	A	69	ILE	0	-0.005	0.000	57.349	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	CYS	0	0.000	-0.012	57.432	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	71	GLN	0	-0.065	-0.027	57.778	0.000	0.000	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.930	-0.946	58.515	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	73	MET	0	-0.073	-0.026	53.468	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.012	0.005	52.766	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	75	VAL	0	-0.017	0.010	50.646	0.000	0.000	0.000	0.000	0.000	0.000
60	A	76	GLN	0	0.007	-0.022	53.140	0.001	0.001	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.839	0.935	52.001	0.023	0.023	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.848	0.915	49.582	0.027	0.027	0.000	0.000	0.000	0.000
63	A	79	TYR	0	-0.008	0.009	47.703	0.001	0.001	0.000	0.000	0.000	0.000
64	A	80	LEU	0	-0.033	-0.012	48.363	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	81	HIS	0	0.040	-0.002	46.191	0.001	0.001	0.000	0.000	0.000	0.000
66	A	82	HIS	0	-0.009	-0.009	48.346	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	THR	0	0.050	0.014	51.093	0.000	0.000	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.826	-0.943	54.615	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	85	GLU	-1	-0.934	-0.960	55.982	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	86	MET	0	-0.050	0.002	48.954	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	87	LEU	0	0.007	-0.017	53.315	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	88	SER	0	-0.051	-0.021	55.833	0.000	0.000	0.000	0.000	0.000	0.000
73	A	89	ALA	0	-0.053	-0.021	54.876	0.000	0.000	0.000	0.000	0.000	0.000
74	A	90	HIS	1	0.834	0.932	51.100	0.035	0.035	0.000	0.000	0.000	0.000
75	A	91	PRO	0	0.075	0.043	55.098	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.866	-0.954	53.313	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	93	PHE	0	-0.033	-0.018	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	VAL	0	0.000	-0.011	53.964	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.850	-0.909	57.038	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	96	ARG	1	0.814	0.894	55.043	0.033	0.033	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.925	-0.984	55.164	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	98	ALA	0	-0.034	-0.002	55.410	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.038	-0.024	50.936	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.025	0.004	49.977	0.001	0.001	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.027	-0.011	42.512	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.883	-0.936	44.651	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	103	ALA	0	0.045	0.023	45.162	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	ARG	1	0.761	0.878	45.832	0.042	0.042	0.000	0.000	0.000	0.000
89	A	105	LEU	0	-0.017	-0.021	39.825	0.000	0.000	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.905	-0.946	41.689	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	107	ILE	0	-0.055	-0.022	43.278	0.001	0.001	0.000	0.000	0.000	0.000
92	A	108	ALA	0	-0.024	-0.019	40.791	0.001	0.001	0.000	0.000	0.000	0.000
93	A	109	ALA	0	-0.043	-0.026	38.475	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	110	ASP	-1	-0.905	-0.945	38.415	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.010	-0.015	40.439	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	-0.018	-0.006	36.420	0.001	0.001	0.000	0.000	0.000	0.000
97	A	113	PRO	0	-0.049	-0.033	35.384	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	GLU	-1	-0.931	-0.947	36.660	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	115	LEU	0	0.029	0.017	39.449	0.002	0.002	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.005	-0.018	34.377	0.001	0.001	0.000	0.000	0.000	0.000
101	A	117	ALA	0	-0.013	-0.018	34.984	0.001	0.001	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.949	-0.968	36.029	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.008	-0.003	36.696	0.002	0.002	0.000	0.000	0.000	0.000
104	A	120	ALA	0	0.029	-0.006	32.334	0.001	0.001	0.000	0.000	0.000	0.000
105	A	121	LYS	1	0.932	0.964	33.865	0.032	0.032	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.886	0.966	35.853	0.029	0.029	0.000	0.000	0.000	0.000
107	A	123	ALA	0	0.039	0.033	32.834	0.002	0.002	0.000	0.000	0.000	0.000
108	A	124	ILE	0	-0.029	-0.023	30.422	0.002	0.002	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.052	-0.032	32.954	0.003	0.003	0.000	0.000	0.000	0.000
110	A	126	GLU	-1	-0.829	-0.912	35.319	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	127	TRP	0	-0.077	-0.055	25.766	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	GLY	0	0.037	0.028	32.113	0.003	0.003	0.000	0.000	0.000	0.000
113	A	129	ARG	1	0.817	0.897	23.564	0.005	0.005	0.000	0.000	0.000	0.000
114	A	130	PRO	0	-0.005	-0.007	28.496	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	131	ALA	0	0.087	0.043	27.962	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.033	-0.012	25.648	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	133	ASP	-1	-0.847	-0.938	23.604	0.006	0.006	0.000	0.000	0.000	0.000
118	A	134	ILE	0	-0.036	-0.002	22.964	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	135	THR	0	-0.075	-0.063	18.245	0.004	0.004	0.000	0.000	0.000	0.000
120	A	136	HIS	0	-0.020	0.007	16.181	0.003	0.003	0.000	0.000	0.000	0.000
121	A	137	LEU	0	0.000	0.011	21.229	0.008	0.008	0.000	0.000	0.000	0.000
122	A	138	VAL	0	0.005	0.002	23.507	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	139	VAL	0	0.024	0.011	26.012	0.008	0.008	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.034	-0.009	29.467	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	141	THR	0	0.036	-0.004	31.856	0.006	0.006	0.000	0.000	0.000	0.000
126	A	142	ASN	0	0.067	0.033	35.328	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	143	SER	0	-0.031	-0.009	38.025	0.000	0.000	0.000	0.000	0.000	0.000
128	A	144	GLY	0	0.053	0.018	36.584	0.002	0.002	0.000	0.000	0.000	0.000
129	A	145	ALA	0	-0.020	-0.014	35.578	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	146	HIS	0	0.036	0.034	34.537	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.018	0.001	28.438	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	148	PRO	0	-0.025	-0.028	29.166	0.000	0.000	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.063	0.036	29.867	0.004	0.004	0.000	0.000	0.000	0.000
134	A	150	VAL	0	0.056	0.011	31.536	0.002	0.002	0.000	0.000	0.000	0.000
135	A	151	ASP	-1	-0.753	-0.898	26.394	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	152	PHE	0	-0.065	-0.039	27.035	0.003	0.003	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.959	0.976	28.942	0.066	0.066	0.000	0.000	0.000	0.000
138	A	154	LEU	0	0.053	0.021	30.102	0.004	0.004	0.000	0.000	0.000	0.000
139	A	155	VAL	0	-0.033	-0.001	26.456	0.004	0.004	0.000	0.000	0.000	0.000
140	A	156	PRO	0	-0.033	-0.015	29.110	0.005	0.005	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.023	0.002	32.028	0.004	0.004	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.046	-0.027	30.309	0.003	0.003	0.000	0.000	0.000	0.000
143	A	159	GLY	0	-0.010	0.014	30.446	0.004	0.004	0.000	0.000	0.000	0.000
144	A	160	LEU	0	-0.024	-0.002	25.589	0.003	0.003	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.915	0.959	18.388	0.009	0.009	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.042	0.001	22.606	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	163	SER	0	-0.083	-0.037	17.783	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	164	VAL	0	0.008	0.025	18.682	0.000	0.000	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.904	0.943	12.302	0.050	0.050	0.000	0.000	0.000	0.000
150	A	166	ARG	1	0.899	0.954	19.475	0.101	0.101	0.000	0.000	0.000	0.000
151	A	167	THR	0	-0.018	-0.001	21.903	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.027	0.009	24.002	0.010	0.010	0.000	0.000	0.000	0.000
153	A	169	LEU	0	-0.011	-0.012	26.287	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	170	HIS	0	0.022	0.003	29.515	0.010	0.010	0.000	0.000	0.000	0.000
155	A	171	LEU	0	-0.040	-0.027	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	172	ASN	0	-0.032	-0.020	30.720	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	173	GLY	0	0.023	0.016	34.378	0.001	0.001	0.000	0.000	0.000	0.000
158	A	174	CYS	0	-0.022	-0.024	36.783	0.000	0.000	0.000	0.000	0.000	0.000
159	A	175	PHE	0	0.054	0.045	32.272	0.002	0.002	0.000	0.000	0.000	0.000
160	A	176	ALA	0	0.012	0.003	32.541	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	177	GLY	0	0.038	0.020	31.419	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	178	CYS	0	-0.029	-0.007	31.018	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	179	ALA	0	0.026	0.027	28.981	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	180	ALA	0	-0.027	-0.024	27.051	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	181	LEU	0	0.006	-0.004	26.050	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	182	ARG	1	0.915	0.956	24.692	0.111	0.111	0.000	0.000	0.000	0.000
167	A	183	LEU	0	-0.016	-0.014	22.142	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	184	ALA	0	-0.015	-0.008	21.287	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	185	LYS	1	0.854	0.903	21.697	0.097	0.097	0.000	0.000	0.000	0.000
170	A	186	ASP	-1	-0.863	-0.928	17.973	-0.176	-0.176	0.000	0.000	0.000	0.000
171	A	187	LEU	0	-0.146	-0.087	17.147	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	188	ALA	0	-0.017	-0.007	17.174	0.005	0.005	0.000	0.000	0.000	0.000
173	A	189	GLU	-1	-0.736	-0.836	17.801	-0.100	-0.100	0.000	0.000	0.000	0.000
174	A	190	ASN	0	-0.001	0.024	11.194	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	191	SER	0	-0.067	-0.042	12.177	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	192	ARG	1	1.000	0.999	13.448	0.008	0.008	0.000	0.000	0.000	0.000
177	A	193	GLY	0	0.008	0.004	15.471	0.018	0.018	0.000	0.000	0.000	0.000
178	A	194	ALA	0	-0.050	-0.003	16.918	0.004	0.004	0.000	0.000	0.000	0.000
179	A	195	ARG	1	0.736	0.854	18.701	0.023	0.023	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.005	-0.005	20.935	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	197	LEU	0	0.025	0.030	23.526	0.005	0.005	0.000	0.000	0.000	0.000
182	A	198	VAL	0	-0.016	-0.017	26.352	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	199	VAL	0	-0.013	-0.011	28.521	0.006	0.006	0.000	0.000	0.000	0.000
184	A	200	ALA	0	0.024	0.021	31.740	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.006	-0.003	34.232	0.005	0.005	0.000	0.000	0.000	0.000
186	A	202	GLU	-1	-0.807	-0.851	37.479	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	203	LEU	0	0.030	0.009	40.567	0.003	0.003	0.000	0.000	0.000	0.000
188	A	204	THR	0	-0.011	-0.040	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	205	LEU	0	0.018	0.014	45.344	0.000	0.000	0.000	0.000	0.000	0.000
190	A	206	MET	0	-0.037	-0.010	41.865	0.000	0.000	0.000	0.000	0.000	0.000
191	A	207	TYR	0	-0.075	-0.089	42.997	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	208	PHE	0	-0.055	-0.007	48.242	0.001	0.001	0.000	0.000	0.000	0.000
193	A	209	THR	0	0.033	0.018	51.397	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	210	GLY	0	0.090	0.073	54.417	0.001	0.001	0.000	0.000	0.000	0.000
195	A	211	PRO	0	0.017	0.000	57.373	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.843	-0.917	56.226	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	213	GLU	-1	-0.927	-0.967	59.175	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	214	GLY	0	-0.016	-0.001	59.673	0.000	0.000	0.000	0.000	0.000	0.000
199	A	215	CYS	0	-0.082	-0.050	57.512	0.001	0.001	0.000	0.000	0.000	0.000
200	A	216	PHE	0	0.026	0.008	57.312	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	217	ARG	1	1.037	1.015	50.944	0.040	0.040	0.000	0.000	0.000	0.000
202	A	218	THR	0	-0.041	-0.017	52.751	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	219	LEU	0	0.014	0.005	53.940	0.000	0.000	0.000	0.000	0.000	0.000
204	A	220	LEU	0	0.015	0.010	51.847	0.001	0.001	0.000	0.000	0.000	0.000
205	A	221	VAL	0	-0.025	-0.005	48.914	0.000	0.000	0.000	0.000	0.000	0.000
206	A	222	GLN	0	-0.036	-0.028	51.000	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	GLY	0	0.009	0.008	53.551	0.001	0.001	0.000	0.000	0.000	0.000
208	A	224	LEU	0	-0.007	0.001	48.272	0.001	0.001	0.000	0.000	0.000	0.000
209	A	225	PHE	0	-0.055	-0.033	45.899	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	226	GLY	0	0.040	0.017	46.508	0.002	0.002	0.000	0.000	0.000	0.000
211	A	227	ASP	-1	-0.780	-0.857	44.298	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	228	GLY	0	0.022	-0.006	42.300	0.003	0.003	0.000	0.000	0.000	0.000
213	A	229	ALA	0	-0.060	-0.024	37.278	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.004	0.002	36.237	0.003	0.003	0.000	0.000	0.000	0.000
215	A	231	ALA	0	-0.027	-0.012	32.710	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	232	VAL	0	0.028	0.011	29.616	0.003	0.003	0.000	0.000	0.000	0.000
217	A	233	ILE	0	0.000	0.013	26.840	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	234	VAL	0	-0.002	-0.003	23.852	0.002	0.002	0.000	0.000	0.000	0.000
219	A	235	GLY	0	0.008	-0.016	22.562	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	236	ALA	0	0.052	0.048	20.163	0.001	0.001	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.832	-0.913	19.622	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	238	ALA	0	-0.006	0.001	23.081	0.005	0.005	0.000	0.000	0.000	0.000
223	A	239	ASP	-1	-0.894	-0.952	25.490	0.012	0.012	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.917	-0.968	27.095	0.022	0.022	0.000	0.000	0.000	0.000
225	A	241	VAL	0	-0.058	-0.025	30.307	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	242	GLU	-1	-0.695	-0.777	26.377	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	243	ARG	1	0.868	0.911	30.636	0.002	0.002	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.031	0.018	29.022	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	245	LEU	0	-0.045	-0.009	31.134	0.002	0.002	0.000	0.000	0.000	0.000
230	A	246	PHE	0	0.051	0.005	31.672	0.001	0.001	0.000	0.000	0.000	0.000
231	A	247	GLU	-1	-0.918	-0.949	27.640	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	248	ILE	0	-0.003	-0.015	25.832	0.000	0.000	0.000	0.000	0.000	0.000
233	A	249	VAL	0	0.030	0.028	25.851	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	250	SER	0	-0.030	-0.019	26.009	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	251	ALA	0	0.019	0.017	25.752	0.006	0.006	0.000	0.000	0.000	0.000
236	A	252	ALA	0	-0.025	-0.005	26.671	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	253	GLN	0	-0.036	-0.046	29.159	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	254	THR	0	-0.005	0.007	31.206	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	255	ILE	0	-0.006	-0.009	33.849	0.000	0.000	0.000	0.000	0.000	0.000
240	A	256	ILE	0	0.006	0.020	36.769	0.002	0.002	0.000	0.000	0.000	0.000
241	A	257	PRO	0	0.006	0.001	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	258	GLU	-1	-0.958	-0.978	41.837	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.009	-0.005	42.293	0.003	0.003	0.000	0.000	0.000	0.000
244	A	260	ASP	-1	-0.875	-0.924	41.156	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	261	HIS	0	-0.034	-0.027	42.937	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	262	ALA	0	-0.054	-0.017	45.963	0.002	0.002	0.000	0.000	0.000	0.000
247	A	263	LEU	0	0.009	-0.004	42.280	0.002	0.002	0.000	0.000	0.000	0.000
248	A	264	ASN	0	-0.061	-0.024	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	265	MET	0	0.023	0.010	40.489	0.003	0.003	0.000	0.000	0.000	0.000
250	A	266	ARG	1	0.947	0.984	41.222	0.050	0.050	0.000	0.000	0.000	0.000
251	A	267	PHE	0	0.064	0.030	37.771	0.003	0.003	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.084	-0.049	42.783	0.000	0.000	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.853	-0.948	46.006	-0.050	-0.050	0.000	0.000	0.000	0.000
254	A	270	ARG	1	0.944	0.978	47.857	0.045	0.045	0.000	0.000	0.000	0.000
255	A	271	ARG	1	0.883	0.971	47.486	0.042	0.042	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.039	-0.001	41.653	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.890	-0.947	45.274	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	274	GLY	0	-0.028	-0.033	45.295	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	275	VAL	0	-0.094	-0.029	46.391	0.003	0.003	0.000	0.000	0.000	0.000
260	A	276	LEU	0	0.027	0.008	46.491	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	277	GLY	0	0.037	0.025	48.515	0.002	0.002	0.000	0.000	0.000	0.000
262	A	278	ARG	1	0.970	0.966	50.296	0.030	0.030	0.000	0.000	0.000	0.000
263	A	279	GLN	0	0.003	-0.012	49.541	0.001	0.001	0.000	0.000	0.000	0.000
264	A	280	VAL	0	0.027	0.028	45.563	0.000	0.000	0.000	0.000	0.000	0.000
265	A	281	PRO	0	0.004	-0.003	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	282	GLY	0	0.030	0.023	48.787	0.000	0.000	0.000	0.000	0.000	0.000
267	A	283	LEU	0	0.035	0.027	45.477	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	ILE	0	-0.001	0.006	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	285	GLY	0	0.009	0.006	45.241	0.000	0.000	0.000	0.000	0.000	0.000
270	A	286	ASP	-1	-0.943	-0.976	47.612	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	287	ASN	0	-0.078	-0.059	42.557	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	VAL	0	0.003	0.010	41.085	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	289	GLU	-1	-0.834	-0.905	40.904	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.907	0.956	39.613	0.040	0.040	0.000	0.000	0.000	0.000
275	A	291	CYS	0	-0.012	-0.004	37.698	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	292	LEU	0	0.023	0.006	36.462	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	293	LEU	0	-0.024	-0.015	36.091	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	294	ASP	-1	-0.927	-0.972	35.319	-0.053	-0.053	0.000	0.000	0.000	0.000
279	A	295	MET	0	-0.116	-0.043	32.319	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	296	PHE	0	-0.006	-0.012	30.174	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	297	GLY	0	0.035	0.023	32.893	0.001	0.001	0.000	0.000	0.000	0.000
282	A	298	PRO	0	-0.045	-0.039	31.816	0.004	0.004	0.000	0.000	0.000	0.000
283	A	299	LEU	0	-0.052	-0.026	28.738	0.003	0.003	0.000	0.000	0.000	0.000
284	A	300	LEU	0	0.034	0.036	32.966	0.002	0.002	0.000	0.000	0.000	0.000
285	A	301	GLY	0	-0.008	-0.006	36.651	0.003	0.003	0.000	0.000	0.000	0.000
286	A	302	GLY	0	-0.055	-0.036	38.796	0.001	0.001	0.000	0.000	0.000	0.000
287	A	303	ASP	-1	-0.882	-0.918	38.851	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	304	GLY	0	0.030	0.003	40.185	0.000	0.000	0.000	0.000	0.000	0.000
289	A	305	GLY	0	-0.083	-0.046	39.971	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	306	GLY	0	-0.034	-0.007	40.685	0.000	0.000	0.000	0.000	0.000	0.000
291	A	307	GLY	0	0.030	0.009	43.797	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	TRP	0	0.016	-0.005	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.018	-0.025	43.727	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	310	ASP	-1	-0.890	-0.938	42.658	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	311	LEU	0	-0.054	-0.006	38.010	0.000	0.000	0.000	0.000	0.000	0.000
296	A	312	PHE	0	-0.034	-0.016	35.528	0.001	0.001	0.000	0.000	0.000	0.000
297	A	313	TRP	0	0.030	-0.005	39.794	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	314	ALA	0	-0.019	0.005	37.589	0.002	0.002	0.000	0.000	0.000	0.000
299	A	315	VAL	0	-0.004	-0.012	38.405	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	316	HIS	0	-0.031	-0.029	39.218	0.001	0.001	0.000	0.000	0.000	0.000
301	A	317	PRO	0	0.036	0.012	41.020	0.000	0.000	0.000	0.000	0.000	0.000
302	A	318	GLY	0	-0.004	-0.002	44.736	0.000	0.000	0.000	0.000	0.000	0.000
303	A	319	SER	0	-0.013	-0.032	45.848	0.001	0.001	0.000	0.000	0.000	0.000
304	A	320	SER	0	0.076	0.030	49.256	0.000	0.000	0.000	0.000	0.000	0.000
305	A	321	THR	0	0.002	0.004	51.843	0.000	0.000	0.000	0.000	0.000	0.000
306	A	322	ILE	0	-0.018	-0.002	45.505	0.000	0.000	0.000	0.000	0.000	0.000
307	A	323	MET	0	-0.024	0.017	44.316	0.000	0.000	0.000	0.000	0.000	0.000
308	A	324	ASP	-1	-0.837	-0.905	48.514	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	325	GLN	0	-0.056	-0.039	48.993	0.000	0.000	0.000	0.000	0.000	0.000
310	A	326	VAL	0	-0.016	-0.001	44.146	0.000	0.000	0.000	0.000	0.000	0.000
311	A	327	ASP	-1	-0.788	-0.909	47.031	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	328	ALA	0	-0.074	-0.033	49.388	0.001	0.001	0.000	0.000	0.000	0.000
313	A	329	ALA	0	-0.028	-0.012	47.027	0.001	0.001	0.000	0.000	0.000	0.000
314	A	330	LEU	0	-0.025	-0.005	42.875	0.000	0.000	0.000	0.000	0.000	0.000
315	A	331	GLY	0	-0.009	0.007	46.994	0.001	0.001	0.000	0.000	0.000	0.000
316	A	332	LEU	0	-0.039	-0.017	44.907	0.001	0.001	0.000	0.000	0.000	0.000
317	A	333	GLU	-1	-0.953	-0.979	49.039	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	334	PRO	0	0.004	-0.020	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	335	GLY	0	-0.029	-0.014	50.236	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	336	LYS	1	0.861	0.959	44.613	0.020	0.020	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.041	0.023	44.498	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	338	ALA	0	0.004	0.005	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	339	ALA	0	0.038	0.024	43.782	0.000	0.000	0.000	0.000	0.000	0.000
324	A	340	SER	0	0.051	0.014	43.196	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	341	ARG	1	0.824	0.892	44.812	0.024	0.024	0.000	0.000	0.000	0.000
326	A	342	ARG	1	0.902	0.975	47.570	0.020	0.020	0.000	0.000	0.000	0.000
327	A	343	VAL	0	0.020	0.021	43.014	0.000	0.000	0.000	0.000	0.000	0.000
328	A	344	LEU	0	0.003	0.003	46.249	0.000	0.000	0.000	0.000	0.000	0.000
329	A	345	SER	0	0.012	-0.004	48.002	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	ASP	-1	-0.919	-0.986	48.494	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	347	TYR	0	-0.043	-0.031	45.907	0.000	0.000	0.000	0.000	0.000	0.000
332	A	348	GLY	0	0.050	0.040	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	349	ASN	0	-0.041	-0.031	44.644	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	350	MET	0	0.006	0.022	41.877	0.000	0.000	0.000	0.000	0.000	0.000
335	A	351	SER	0	0.002	-0.010	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	352	GLY	0	0.033	0.022	36.023	0.001	0.001	0.000	0.000	0.000	0.000
337	A	353	ALA	0	0.040	0.012	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	354	THR	0	-0.028	-0.012	37.576	0.003	0.003	0.000	0.000	0.000	0.000
339	A	355	VAL	0	0.061	0.019	35.401	0.002	0.002	0.000	0.000	0.000	0.000
340	A	356	ILE	0	0.013	0.006	33.007	0.001	0.001	0.000	0.000	0.000	0.000
341	A	357	PHE	0	0.018	0.001	36.643	0.003	0.003	0.000	0.000	0.000	0.000
342	A	358	ALA	0	-0.038	-0.013	39.999	0.002	0.002	0.000	0.000	0.000	0.000
343	A	359	LEU	0	0.026	0.009	33.784	0.002	0.002	0.000	0.000	0.000	0.000
344	A	360	ASP	-1	-0.849	-0.929	38.209	-0.025	-0.025	0.000	0.000	0.000	0.000
345	A	361	GLU	-1	-0.910	-0.966	39.436	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	362	LEU	0	-0.035	-0.026	38.943	0.002	0.002	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.823	0.908	37.380	0.025	0.025	0.000	0.000	0.000	0.000
348	A	364	ARG	1	0.825	0.923	40.527	0.025	0.025	0.000	0.000	0.000	0.000
349	A	365	GLN	0	-0.092	-0.020	43.766	0.002	0.002	0.000	0.000	0.000	0.000
350	A	376	PRO	0	0.000	-0.015	41.025	0.001	0.001	0.000	0.000	0.000	0.000
351	A	377	GLU	-1	-0.965	-0.974	36.824	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	378	LEU	0	0.044	0.024	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	379	GLY	0	0.031	0.005	35.472	0.002	0.002	0.000	0.000	0.000	0.000
354	A	380	VAL	0	-0.006	0.016	35.122	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	381	MET	0	-0.026	0.014	33.728	0.002	0.002	0.000	0.000	0.000	0.000
356	A	382	MET	0	-0.012	-0.014	34.387	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	383	ALA	0	0.030	0.004	36.049	0.004	0.004	0.000	0.000	0.000	0.000
358	A	384	PHE	0	0.058	0.024	36.850	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	385	GLY	0	-0.036	-0.028	38.520	0.001	0.001	0.000	0.000	0.000	0.000
360	A	386	PRO	0	-0.022	-0.021	38.519	0.001	0.001	0.000	0.000	0.000	0.000
361	A	387	GLY	0	0.028	0.024	37.789	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	388	MET	0	-0.017	-0.021	38.958	0.002	0.002	0.000	0.000	0.000	0.000
363	A	389	THR	0	-0.056	-0.011	34.409	0.000	0.000	0.000	0.000	0.000	0.000
364	A	390	VAL	0	0.049	0.020	35.869	0.004	0.004	0.000	0.000	0.000	0.000
365	A	391	ASP	-1	-0.778	-0.882	30.250	-0.096	-0.096	0.000	0.000	0.000	0.000
366	A	392	ALA	0	0.001	-0.014	31.942	0.006	0.006	0.000	0.000	0.000	0.000
367	A	393	MET	0	-0.030	-0.024	28.612	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	394	LEU	0	-0.005	0.013	30.373	0.004	0.004	0.000	0.000	0.000	0.000
369	A	395	LEU	0	-0.048	-0.041	30.373	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	396	HIS	0	0.061	0.026	30.981	0.001	0.001	0.000	0.000	0.000	0.000
371	A	397	ALA	0	-0.015	-0.005	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	398	THR	0	-0.040	-0.023	33.151	0.002	0.002	0.000	0.000	0.000	0.000
373	A	399	SER	0	-0.010	0.004	35.012	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)