FMO DATABASE

FMODB ID: 3Q19L

Calculation Name: 3P0S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P0S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8V0M6

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	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6964857.709033
FMO2-HF: Nuclear repulsion	6801649.749447
FMO2-HF: Total energy	-163207.959587
FMO2-MP2: Total energy	-163685.580952

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:43:ALA)

Summations of interaction energy for fragment #1(A:43: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.
-4.051	-0.588	0.048	-1.639	-1.87	0

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.005

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].
3	A	45	ASP	-1	-0.801	-0.881	3.227	-5.834	-2.607	0.050	-1.615	-1.661
4	A	46	GLY	0	-0.001	0.003	4.801	0.897	1.034	-0.001	-0.010	-0.126
5	A	47	ARG	1	0.834	0.903	4.985	1.204	1.204	0.000	0.000	0.000
6	A	48	GLN	0	-0.017	0.003	4.439	-0.190	-0.091	-0.001	-0.014	-0.083
7	A	49	ASP	-1	-0.914	-0.954	6.617	0.039	0.039	0.000	0.000	0.000
8	A	50	ILE	0	-0.038	-0.022	9.995	-0.060	-0.060	0.000	0.000	0.000
9	A	51	PHE	0	-0.018	-0.021	12.521	0.039	0.039	0.000	0.000	0.000
10	A	52	SER	0	0.022	0.012	14.067	0.014	0.014	0.000	0.000	0.000
11	A	53	GLY	0	-0.004	0.011	16.117	0.004	0.004	0.000	0.000	0.000
12	A	54	ALA	0	0.007	-0.012	19.698	0.027	0.027	0.000	0.000	0.000
13	A	55	PRO	0	-0.047	-0.016	22.143	-0.012	-0.012	0.000	0.000	0.000
14	A	56	GLN	0	-0.003	0.015	25.676	0.002	0.002	0.000	0.000	0.000
15	A	57	PRO	0	0.044	-0.002	27.651	0.005	0.005	0.000	0.000	0.000
16	A	58	ASN	0	0.024	0.023	29.603	-0.012	-0.012	0.000	0.000	0.000
17	A	59	GLN	0	-0.022	-0.019	33.025	0.002	0.002	0.000	0.000	0.000
18	A	60	HIS	0	0.021	-0.007	33.483	0.004	0.004	0.000	0.000	0.000
19	A	61	HIS	0	0.005	0.008	37.037	-0.001	-0.001	0.000	0.000	0.000
20	A	62	THR	0	-0.006	0.008	40.207	0.001	0.001	0.000	0.000	0.000
21	A	63	LEU	0	-0.016	-0.005	42.548	-0.003	-0.003	0.000	0.000	0.000
22	A	64	VAL	0	0.009	-0.010	46.265	0.002	0.002	0.000	0.000	0.000
23	A	65	TYR	0	0.008	0.015	48.871	-0.003	-0.003	0.000	0.000	0.000
24	A	66	GLY	0	0.018	-0.019	52.579	0.002	0.002	0.000	0.000	0.000
25	A	67	LYS	1	0.828	0.927	55.860	-0.025	-0.025	0.000	0.000	0.000
26	A	68	SER	0	-0.011	-0.010	59.640	0.001	0.001	0.000	0.000	0.000
27	A	69	TYR	0	-0.052	-0.034	61.054	-0.001	-0.001	0.000	0.000	0.000
28	A	70	HIS	0	0.002	-0.005	66.147	0.001	0.001	0.000	0.000	0.000
29	A	71	PHE	0	0.003	0.005	66.265	0.000	0.000	0.000	0.000	0.000
30	A	72	THR	0	-0.010	-0.008	71.574	0.000	0.000	0.000	0.000	0.000
31	A	73	ILE	0	0.002	0.018	72.435	0.000	0.000	0.000	0.000	0.000
32	A	74	THR	0	0.026	-0.006	75.967	0.000	0.000	0.000	0.000	0.000
33	A	75	ASN	0	-0.020	-0.010	78.786	0.000	0.000	0.000	0.000	0.000
34	A	76	GLY	0	0.056	0.013	81.157	0.000	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.010	0.005	81.559	0.001	0.001	0.000	0.000	0.000
36	A	78	PRO	0	0.003	-0.007	80.952	0.000	0.000	0.000	0.000	0.000
37	A	79	GLU	-1	-0.807	-0.867	81.453	0.017	0.017	0.000	0.000	0.000
38	A	80	PHE	0	0.023	0.005	81.363	0.001	0.001	0.000	0.000	0.000
39	A	81	ARG	1	0.886	0.948	78.420	-0.019	-0.019	0.000	0.000	0.000
40	A	82	HIS	0	0.055	0.036	81.458	0.001	0.001	0.000	0.000	0.000
41	A	83	LEU	0	-0.089	-0.042	76.159	-0.001	-0.001	0.000	0.000	0.000
42	A	84	ALA	0	0.062	0.039	79.368	0.000	0.000	0.000	0.000	0.000
43	A	85	THR	0	-0.015	-0.022	75.108	0.000	0.000	0.000	0.000	0.000
44	A	86	THR	0	0.009	-0.006	74.496	0.000	0.000	0.000	0.000	0.000
45	A	87	ASN	0	-0.030	-0.033	72.918	0.000	0.000	0.000	0.000	0.000
46	A	88	SER	0	0.007	0.006	76.297	0.000	0.000	0.000	0.000	0.000
47	A	89	GLY	0	0.021	0.047	76.003	0.000	0.000	0.000	0.000	0.000
48	A	90	TYR	0	0.015	-0.012	76.806	-0.001	-0.001	0.000	0.000	0.000
49	A	91	TYR	0	-0.030	-0.012	71.722	0.000	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.034	0.038	77.678	-0.001	-0.001	0.000	0.000	0.000
51	A	93	GLN	0	-0.026	-0.034	74.718	0.000	0.000	0.000	0.000	0.000
52	A	94	GLN	0	-0.011	-0.013	77.189	0.000	0.000	0.000	0.000	0.000
53	A	95	ARG	1	0.837	0.913	76.648	-0.018	-0.018	0.000	0.000	0.000
54	A	96	PHE	0	0.073	0.022	75.660	-0.001	-0.001	0.000	0.000	0.000
55	A	97	LYS	1	0.825	0.908	76.472	-0.017	-0.017	0.000	0.000	0.000
56	A	98	HIS	0	-0.024	-0.002	77.800	0.000	0.000	0.000	0.000	0.000
57	A	99	ILE	0	-0.034	-0.011	71.973	0.000	0.000	0.000	0.000	0.000
58	A	100	HIS	0	0.048	0.019	71.996	0.000	0.000	0.000	0.000	0.000
59	A	101	GLY	0	0.022	0.018	68.108	0.001	0.001	0.000	0.000	0.000
60	A	102	ILE	0	0.004	0.001	63.387	-0.001	-0.001	0.000	0.000	0.000
61	A	103	PRO	0	0.054	0.034	63.856	0.001	0.001	0.000	0.000	0.000
62	A	104	TRP	0	-0.061	-0.045	56.544	0.000	0.000	0.000	0.000	0.000
63	A	105	GLU	-1	-0.776	-0.906	58.153	0.031	0.031	0.000	0.000	0.000
64	A	106	ARG	1	0.868	0.943	57.901	-0.025	-0.025	0.000	0.000	0.000
65	A	107	LEU	0	0.062	0.025	53.007	0.000	0.000	0.000	0.000	0.000
66	A	108	LEU	0	0.021	-0.006	56.786	0.000	0.000	0.000	0.000	0.000
67	A	109	MET	0	-0.016	0.028	59.411	-0.001	-0.001	0.000	0.000	0.000
68	A	110	TYR	0	-0.088	-0.052	55.238	0.000	0.000	0.000	0.000	0.000
69	A	111	VAL	0	-0.059	-0.026	53.364	0.000	0.000	0.000	0.000	0.000
70	A	112	SER	0	0.068	0.029	56.472	0.000	0.000	0.000	0.000	0.000
71	A	113	GLU	-1	-0.772	-0.916	57.490	0.019	0.019	0.000	0.000	0.000
72	A	114	GLY	0	0.005	0.003	57.760	0.000	0.000	0.000	0.000	0.000
73	A	115	GLU	-1	-0.849	-0.916	53.699	0.023	0.023	0.000	0.000	0.000
74	A	116	LEU	0	0.003	0.011	52.890	0.001	0.001	0.000	0.000	0.000
75	A	117	LEU	0	0.018	-0.006	53.295	0.001	0.001	0.000	0.000	0.000
76	A	118	ARG	1	0.902	0.966	49.563	-0.021	-0.021	0.000	0.000	0.000
77	A	119	MET	0	0.038	0.042	48.593	0.001	0.001	0.000	0.000	0.000
78	A	120	PHE	0	0.052	0.019	48.555	0.002	0.002	0.000	0.000	0.000
79	A	121	ARG	1	0.822	0.906	49.236	-0.017	-0.017	0.000	0.000	0.000
80	A	122	ASP	-1	-0.856	-0.910	45.364	0.022	0.022	0.000	0.000	0.000
81	A	123	TYR	0	-0.025	0.007	42.137	0.001	0.001	0.000	0.000	0.000
82	A	124	THR	0	0.017	-0.007	39.939	-0.002	-0.002	0.000	0.000	0.000
83	A	125	SER	0	-0.006	-0.024	41.504	0.000	0.000	0.000	0.000	0.000
84	A	126	LEU	0	-0.027	0.016	43.140	0.001	0.001	0.000	0.000	0.000
85	A	127	LYS	1	0.851	0.931	42.749	-0.059	-0.059	0.000	0.000	0.000
86	A	128	VAL	0	0.022	0.013	45.730	0.000	0.000	0.000	0.000	0.000
87	A	129	GLU	-1	-0.837	-0.897	42.374	0.063	0.063	0.000	0.000	0.000
88	A	130	GLU	-1	-0.861	-0.945	46.319	0.052	0.052	0.000	0.000	0.000
89	A	131	VAL	0	0.008	0.025	49.446	-0.002	-0.002	0.000	0.000	0.000
90	A	132	VAL	0	-0.052	-0.033	52.769	0.001	0.001	0.000	0.000	0.000
91	A	133	CYS	0	0.001	0.010	55.437	-0.002	-0.002	0.000	0.000	0.000
92	A	134	GLU	-1	-0.791	-0.852	58.399	0.032	0.032	0.000	0.000	0.000
93	A	135	VAL	0	0.050	0.020	61.403	-0.001	-0.001	0.000	0.000	0.000
94	A	136	TYR	0	-0.044	-0.061	61.160	0.000	0.000	0.000	0.000	0.000
95	A	137	SER	0	0.033	0.034	67.452	-0.001	-0.001	0.000	0.000	0.000
96	A	138	LEU	0	0.042	0.004	70.866	0.000	0.000	0.000	0.000	0.000
97	A	139	GLY	0	0.030	0.020	73.671	-0.001	-0.001	0.000	0.000	0.000
98	A	140	VAL	0	-0.023	-0.012	76.606	0.000	0.000	0.000	0.000	0.000
99	A	141	ARG	1	0.824	0.904	76.895	-0.018	-0.018	0.000	0.000	0.000
100	A	142	LEU	0	0.032	0.000	82.247	0.000	0.000	0.000	0.000	0.000
101	A	143	PRO	0	0.007	-0.001	85.618	0.000	0.000	0.000	0.000	0.000
102	A	144	PHE	0	-0.007	0.004	88.850	0.000	0.000	0.000	0.000	0.000
103	A	145	VAL	0	0.043	0.014	91.635	0.000	0.000	0.000	0.000	0.000
104	A	146	THR	0	-0.039	-0.006	91.682	0.000	0.000	0.000	0.000	0.000
105	A	147	SER	0	0.018	0.009	93.532	0.000	0.000	0.000	0.000	0.000
106	A	148	ALA	0	0.016	-0.004	93.900	0.000	0.000	0.000	0.000	0.000
107	A	149	THR	0	0.017	0.009	94.817	0.000	0.000	0.000	0.000	0.000
108	A	150	THR	0	0.014	0.011	93.279	0.000	0.000	0.000	0.000	0.000
109	A	151	SER	0	-0.027	-0.002	90.193	0.000	0.000	0.000	0.000	0.000
110	A	152	SER	0	0.043	0.007	88.409	0.000	0.000	0.000	0.000	0.000
111	A	153	VAL	0	-0.035	-0.005	82.953	0.000	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.011	-0.008	84.677	0.000	0.000	0.000	0.000	0.000
113	A	155	ASN	0	0.034	0.036	86.459	0.000	0.000	0.000	0.000	0.000
114	A	156	ALA	0	0.024	0.000	81.126	0.000	0.000	0.000	0.000	0.000
115	A	157	ASN	0	-0.040	-0.019	81.954	0.001	0.001	0.000	0.000	0.000
116	A	158	ALA	0	0.024	0.011	83.589	0.000	0.000	0.000	0.000	0.000
117	A	159	GLN	0	-0.009	0.002	81.127	0.001	0.001	0.000	0.000	0.000
118	A	160	TYR	0	0.034	0.009	80.091	0.000	0.000	0.000	0.000	0.000
119	A	161	PRO	0	0.000	0.018	78.188	0.001	0.001	0.000	0.000	0.000
120	A	162	ILE	0	0.010	0.007	72.912	0.000	0.000	0.000	0.000	0.000
121	A	163	GLY	0	0.029	0.003	71.937	0.000	0.000	0.000	0.000	0.000
122	A	164	CYS	0	-0.054	-0.020	66.327	0.000	0.000	0.000	0.000	0.000
123	A	165	PHE	0	0.023	0.002	68.961	0.000	0.000	0.000	0.000	0.000
124	A	166	HIS	0	-0.051	-0.043	65.311	0.001	0.001	0.000	0.000	0.000
125	A	167	PHE	0	0.079	0.042	66.728	0.001	0.001	0.000	0.000	0.000
126	A	168	ASP	-1	-0.823	-0.922	63.973	0.033	0.033	0.000	0.000	0.000
127	A	169	GLU	-1	-0.846	-0.896	61.184	0.039	0.039	0.000	0.000	0.000
128	A	170	ALA	0	-0.036	-0.026	64.844	0.001	0.001	0.000	0.000	0.000
129	A	171	TYR	0	0.024	0.018	67.800	-0.001	-0.001	0.000	0.000	0.000
130	A	172	GLU	-1	-0.850	-0.895	68.110	0.028	0.028	0.000	0.000	0.000
131	A	173	THR	0	0.048	0.015	67.270	-0.001	-0.001	0.000	0.000	0.000
132	A	174	ASN	0	-0.125	-0.076	67.725	0.000	0.000	0.000	0.000	0.000
133	A	175	TYR	0	-0.004	-0.010	64.824	-0.001	-0.001	0.000	0.000	0.000
134	A	176	GLY	0	0.062	0.039	70.016	0.000	0.000	0.000	0.000	0.000
135	A	177	ILE	0	0.016	-0.018	68.733	0.000	0.000	0.000	0.000	0.000
136	A	178	ASN	0	0.030	-0.001	69.909	0.000	0.000	0.000	0.000	0.000
137	A	179	ASN	0	-0.034	-0.012	72.139	0.000	0.000	0.000	0.000	0.000
138	A	180	VAL	0	0.037	0.019	65.532	0.000	0.000	0.000	0.000	0.000
139	A	181	ALA	0	-0.023	-0.009	67.712	0.000	0.000	0.000	0.000	0.000
140	A	182	ASP	-1	-0.810	-0.898	68.768	0.017	0.017	0.000	0.000	0.000
141	A	183	ILE	0	0.004	-0.002	66.618	0.000	0.000	0.000	0.000	0.000
142	A	184	ILE	0	-0.007	-0.014	63.484	0.000	0.000	0.000	0.000	0.000
143	A	185	ASN	0	-0.030	-0.011	66.152	0.000	0.000	0.000	0.000	0.000
144	A	186	LYS	1	0.812	0.916	68.535	-0.018	-0.018	0.000	0.000	0.000
145	A	187	ALA	0	-0.007	0.005	64.508	0.000	0.000	0.000	0.000	0.000
146	A	188	LEU	0	-0.052	-0.017	61.503	0.000	0.000	0.000	0.000	0.000
147	A	189	GLY	0	-0.024	-0.005	65.240	-0.001	-0.001	0.000	0.000	0.000
148	A	190	THR	0	-0.024	-0.015	67.439	0.000	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.797	-0.878	66.892	0.012	0.012	0.000	0.000	0.000
150	A	192	TRP	0	0.008	-0.013	69.414	-0.001	-0.001	0.000	0.000	0.000
151	A	193	LYS	1	0.803	0.898	66.990	-0.013	-0.013	0.000	0.000	0.000
152	A	194	ASN	0	0.014	0.000	70.588	0.000	0.000	0.000	0.000	0.000
153	A	195	ALA	0	-0.025	-0.014	66.396	-0.001	-0.001	0.000	0.000	0.000
154	A	196	THR	0	-0.007	0.003	68.286	-0.001	-0.001	0.000	0.000	0.000
155	A	197	ARG	1	0.955	0.966	70.092	-0.003	-0.003	0.000	0.000	0.000
156	A	198	PRO	0	0.047	0.032	73.167	0.000	0.000	0.000	0.000	0.000
157	A	199	THR	0	0.018	-0.001	76.575	0.000	0.000	0.000	0.000	0.000
158	A	200	ALA	0	0.015	0.012	78.467	0.000	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.055	-0.012	76.452	0.000	0.000	0.000	0.000	0.000
160	A	202	VAL	0	0.005	-0.002	78.341	0.000	0.000	0.000	0.000	0.000
161	A	203	THR	0	0.010	0.003	80.139	0.000	0.000	0.000	0.000	0.000
162	A	204	THR	0	-0.004	-0.007	80.176	0.000	0.000	0.000	0.000	0.000
163	A	205	ALA	0	-0.015	-0.006	82.210	0.000	0.000	0.000	0.000	0.000
164	A	206	TRP	0	0.007	0.001	77.316	0.000	0.000	0.000	0.000	0.000
165	A	207	SER	0	0.003	-0.013	80.762	0.000	0.000	0.000	0.000	0.000
166	A	208	GLU	-1	-0.905	-0.940	79.860	0.011	0.011	0.000	0.000	0.000
167	A	209	GLN	0	-0.028	-0.017	79.758	0.001	0.001	0.000	0.000	0.000
168	A	210	PHE	0	-0.018	-0.007	74.520	0.000	0.000	0.000	0.000	0.000
169	A	211	PRO	0	-0.009	0.001	75.021	0.000	0.000	0.000	0.000	0.000
170	A	212	ASN	0	-0.014	-0.035	70.646	0.001	0.001	0.000	0.000	0.000
171	A	213	ILE	0	0.028	0.041	71.637	0.000	0.000	0.000	0.000	0.000
172	A	214	SER	0	0.038	0.017	66.400	0.001	0.001	0.000	0.000	0.000
173	A	215	ALA	0	0.026	0.006	68.174	0.000	0.000	0.000	0.000	0.000
174	A	216	SER	0	-0.037	-0.036	64.792	0.001	0.001	0.000	0.000	0.000
175	A	217	SER	0	-0.094	-0.041	66.770	0.000	0.000	0.000	0.000	0.000
176	A	218	THR	0	0.011	0.004	69.598	-0.001	-0.001	0.000	0.000	0.000
177	A	219	SER	0	-0.036	-0.007	72.060	0.000	0.000	0.000	0.000	0.000
178	A	220	ARG	1	0.916	0.955	71.741	-0.016	-0.016	0.000	0.000	0.000
179	A	221	ASP	-1	-0.918	-0.947	73.414	0.017	0.017	0.000	0.000	0.000
180	A	222	ILE	0	0.020	0.014	69.963	0.000	0.000	0.000	0.000	0.000
181	A	223	ASN	0	0.020	0.000	73.861	0.000	0.000	0.000	0.000	0.000
182	A	224	ASN	0	-0.033	-0.030	68.690	-0.001	-0.001	0.000	0.000	0.000
183	A	225	PRO	0	0.016	0.018	72.087	0.001	0.001	0.000	0.000	0.000
184	A	226	VAL	0	0.013	0.014	70.096	0.000	0.000	0.000	0.000	0.000
185	A	227	ILE	0	-0.071	-0.043	72.082	-0.001	-0.001	0.000	0.000	0.000
186	A	228	VAL	0	0.004	0.000	72.032	0.001	0.001	0.000	0.000	0.000
187	A	229	ASP	-1	-0.830	-0.896	71.577	0.023	0.023	0.000	0.000	0.000
188	A	230	TYR	0	0.001	-0.014	73.374	0.001	0.001	0.000	0.000	0.000
189	A	231	SER	0	-0.022	-0.039	72.117	-0.001	-0.001	0.000	0.000	0.000
190	A	232	LEU	0	-0.053	-0.023	74.897	0.000	0.000	0.000	0.000	0.000
191	A	233	PRO	0	-0.011	0.004	73.761	-0.001	-0.001	0.000	0.000	0.000
192	A	234	TYR	0	-0.025	-0.015	73.029	0.000	0.000	0.000	0.000	0.000
193	A	235	PHE	0	-0.015	-0.010	78.868	0.000	0.000	0.000	0.000	0.000
194	A	236	GLU	-1	-0.931	-0.960	81.957	0.020	0.020	0.000	0.000	0.000
195	A	237	ASN	0	-0.036	-0.012	78.203	0.001	0.001	0.000	0.000	0.000
196	A	238	ASN	0	0.026	0.016	75.842	-0.001	-0.001	0.000	0.000	0.000
197	A	239	VAL	0	-0.004	-0.013	77.312	0.001	0.001	0.000	0.000	0.000
198	A	240	PRO	0	-0.027	0.004	75.121	0.000	0.000	0.000	0.000	0.000
199	A	241	LYS	1	0.970	0.977	78.016	-0.024	-0.024	0.000	0.000	0.000
200	A	242	ASP	-1	-0.862	-0.919	77.923	0.022	0.022	0.000	0.000	0.000
201	A	243	VAL	0	-0.008	-0.003	72.909	0.000	0.000	0.000	0.000	0.000
202	A	244	GLY	0	0.025	0.021	75.710	-0.001	-0.001	0.000	0.000	0.000
203	A	245	ILE	0	-0.020	-0.023	74.271	0.001	0.001	0.000	0.000	0.000
204	A	246	TYR	0	-0.040	-0.035	74.106	0.000	0.000	0.000	0.000	0.000
205	A	247	ASP	-1	-0.918	-0.942	73.152	0.027	0.027	0.000	0.000	0.000
206	A	248	TYR	0	-0.064	-0.037	68.236	0.001	0.001	0.000	0.000	0.000
207	A	249	VAL	0	-0.001	0.000	70.285	0.000	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.858	-0.897	67.738	0.032	0.032	0.000	0.000	0.000
209	A	251	ILE	0	-0.027	-0.036	70.722	0.000	0.000	0.000	0.000	0.000
210	A	252	LYS	1	0.886	0.956	67.357	-0.028	-0.028	0.000	0.000	0.000
211	A	253	ASN	0	0.039	-0.003	73.931	-0.001	-0.001	0.000	0.000	0.000
212	A	254	GLY	0	0.041	0.012	76.142	0.000	0.000	0.000	0.000	0.000
213	A	255	THR	0	-0.070	-0.038	77.060	0.000	0.000	0.000	0.000	0.000
214	A	256	THR	0	0.007	-0.003	76.392	0.000	0.000	0.000	0.000	0.000
215	A	257	ALA	0	-0.030	0.002	72.068	0.001	0.001	0.000	0.000	0.000
216	A	258	TYR	0	0.007	0.003	72.447	0.000	0.000	0.000	0.000	0.000
217	A	259	GLY	0	0.045	0.019	68.901	0.000	0.000	0.000	0.000	0.000
218	A	260	LYS	1	0.783	0.885	59.515	-0.032	-0.032	0.000	0.000	0.000
219	A	261	CYS	0	-0.052	-0.017	65.884	0.000	0.000	0.000	0.000	0.000
220	A	262	TRP	0	0.050	0.010	63.880	0.001	0.001	0.000	0.000	0.000
221	A	263	GLU	-1	-0.780	-0.889	56.237	0.036	0.036	0.000	0.000	0.000
222	A	264	LYS	1	0.894	0.987	58.556	-0.034	-0.034	0.000	0.000	0.000
223	A	265	ARG	1	0.859	0.912	51.324	-0.043	-0.043	0.000	0.000	0.000
224	A	266	PHE	0	0.050	0.014	53.002	0.000	0.000	0.000	0.000	0.000
225	A	267	LYS	1	0.929	0.978	45.987	-0.058	-0.058	0.000	0.000	0.000
226	A	268	PRO	0	-0.011	0.001	49.081	0.002	0.002	0.000	0.000	0.000
227	A	269	THR	0	0.018	0.008	46.546	0.001	0.001	0.000	0.000	0.000
228	A	270	ASN	0	-0.036	-0.045	45.914	0.001	0.001	0.000	0.000	0.000
229	A	271	GLY	0	0.036	0.031	47.014	-0.002	-0.002	0.000	0.000	0.000
230	A	272	LEU	0	-0.038	-0.015	43.722	-0.002	-0.002	0.000	0.000	0.000
231	A	273	LEU	0	-0.007	0.001	47.748	-0.002	-0.002	0.000	0.000	0.000
232	A	274	TYR	0	-0.059	-0.059	45.920	-0.002	-0.002	0.000	0.000	0.000
233	A	275	ALA	0	-0.012	-0.026	44.071	0.002	0.002	0.000	0.000	0.000
234	A	276	GLU	-1	-0.755	-0.851	44.130	0.029	0.029	0.000	0.000	0.000
235	A	277	SER	0	-0.010	-0.024	41.204	0.003	0.003	0.000	0.000	0.000
236	A	278	THR	0	-0.058	-0.031	42.856	0.000	0.000	0.000	0.000	0.000
237	A	279	LEU	0	0.003	-0.006	40.822	-0.001	-0.001	0.000	0.000	0.000
238	A	280	LYS	1	0.856	0.957	44.757	-0.023	-0.023	0.000	0.000	0.000
239	A	281	GLY	0	0.062	0.033	47.921	0.001	0.001	0.000	0.000	0.000
240	A	282	ASN	0	-0.003	-0.022	48.492	-0.002	-0.002	0.000	0.000	0.000
241	A	283	VAL	0	0.046	0.013	52.154	0.002	0.002	0.000	0.000	0.000
242	A	284	VAL	0	0.002	0.001	54.827	0.001	0.001	0.000	0.000	0.000
243	A	285	THR	0	-0.015	0.001	52.971	0.000	0.000	0.000	0.000	0.000
244	A	286	PRO	0	0.008	0.015	54.568	0.002	0.002	0.000	0.000	0.000
245	A	287	LEU	0	-0.002	-0.007	50.209	-0.001	-0.001	0.000	0.000	0.000
246	A	288	ALA	0	0.015	0.007	51.934	-0.001	-0.001	0.000	0.000	0.000
247	A	289	ALA	0	-0.006	-0.003	49.717	-0.001	-0.001	0.000	0.000	0.000
248	A	290	GLN	0	0.005	0.004	51.780	0.001	0.001	0.000	0.000	0.000
249	A	291	PRO	0	-0.009	-0.008	50.046	0.000	0.000	0.000	0.000	0.000
250	A	292	THR	0	0.037	0.015	46.432	0.000	0.000	0.000	0.000	0.000
251	A	293	ASN	0	0.029	0.006	46.420	0.000	0.000	0.000	0.000	0.000
252	A	294	ILE	0	-0.032	-0.010	41.883	0.002	0.002	0.000	0.000	0.000
253	A	295	MET	0	-0.012	-0.007	43.996	0.000	0.000	0.000	0.000	0.000
254	A	296	THR	0	0.017	0.008	38.958	0.001	0.001	0.000	0.000	0.000
255	A	297	PRO	0	-0.011	-0.009	41.825	0.000	0.000	0.000	0.000	0.000
256	A	298	ILE	0	-0.005	0.012	40.248	0.004	0.004	0.000	0.000	0.000
257	A	299	PRO	0	0.028	0.004	40.314	-0.002	-0.002	0.000	0.000	0.000
258	A	300	GLY	0	0.041	0.032	43.207	-0.002	-0.002	0.000	0.000	0.000
259	A	301	LEU	0	-0.078	-0.042	43.280	-0.001	-0.001	0.000	0.000	0.000
260	A	302	GLU	-1	-0.693	-0.840	47.549	0.041	0.041	0.000	0.000	0.000
261	A	303	ASN	0	-0.051	-0.026	50.970	0.000	0.000	0.000	0.000	0.000
262	A	304	GLY	0	0.018	0.009	53.844	-0.001	-0.001	0.000	0.000	0.000
263	A	305	TYR	0	-0.033	-0.015	56.586	-0.002	-0.002	0.000	0.000	0.000
264	A	306	PHE	0	0.002	-0.006	57.323	0.001	0.001	0.000	0.000	0.000
265	A	307	MET	0	-0.010	0.019	60.365	0.000	0.000	0.000	0.000	0.000
266	A	308	SER	0	-0.043	-0.013	62.610	-0.001	-0.001	0.000	0.000	0.000
267	A	309	ASN	0	-0.006	-0.012	65.683	-0.001	-0.001	0.000	0.000	0.000
268	A	310	ASP	-1	-0.736	-0.875	66.952	0.028	0.028	0.000	0.000	0.000
269	A	311	GLN	0	-0.042	-0.031	67.284	0.001	0.001	0.000	0.000	0.000
270	A	312	ILE	0	-0.018	-0.013	61.429	0.000	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.909	0.951	63.308	-0.028	-0.028	0.000	0.000	0.000
272	A	314	GLU	-1	-0.798	-0.885	59.836	0.035	0.035	0.000	0.000	0.000
273	A	315	ARG	1	0.863	0.921	54.849	-0.038	-0.038	0.000	0.000	0.000
274	A	316	ARG	1	0.836	0.885	61.288	-0.032	-0.032	0.000	0.000	0.000
275	A	317	ASP	-1	-0.860	-0.920	63.999	0.026	0.026	0.000	0.000	0.000
276	A	318	LEU	0	-0.066	-0.021	62.488	-0.001	-0.001	0.000	0.000	0.000
277	A	319	THR	0	0.011	-0.011	66.052	0.000	0.000	0.000	0.000	0.000
278	A	320	THR	0	-0.029	0.011	68.736	-0.001	-0.001	0.000	0.000	0.000
279	A	321	SER	0	-0.020	-0.023	65.930	-0.001	-0.001	0.000	0.000	0.000
280	A	322	VAL	0	0.027	0.021	61.264	0.001	0.001	0.000	0.000	0.000
281	A	323	PRO	0	0.016	0.017	60.158	0.001	0.001	0.000	0.000	0.000
282	A	324	PRO	0	-0.031	-0.005	56.412	0.000	0.000	0.000	0.000	0.000
283	A	325	VAL	0	0.012	-0.010	52.447	0.001	0.001	0.000	0.000	0.000
284	A	326	ALA	0	-0.013	0.001	49.336	-0.001	-0.001	0.000	0.000	0.000
285	A	327	LEU	0	-0.013	0.012	48.763	0.001	0.001	0.000	0.000	0.000
286	A	328	THR	0	-0.014	-0.015	43.918	0.000	0.000	0.000	0.000	0.000
287	A	329	ALA	0	0.007	-0.002	45.737	-0.003	-0.003	0.000	0.000	0.000
288	A	330	THR	0	0.005	0.008	46.649	0.000	0.000	0.000	0.000	0.000
289	A	331	LYS	1	0.845	0.935	46.552	-0.029	-0.029	0.000	0.000	0.000
290	A	332	LEU	0	-0.064	-0.033	49.150	-0.001	-0.001	0.000	0.000	0.000
291	A	333	ASN	0	0.003	-0.003	52.595	0.000	0.000	0.000	0.000	0.000
292	A	334	GLN	0	0.007	0.006	53.485	-0.001	-0.001	0.000	0.000	0.000
293	A	335	SER	0	0.018	-0.001	56.164	-0.001	-0.001	0.000	0.000	0.000
294	A	336	ALA	0	0.035	-0.006	58.165	0.001	0.001	0.000	0.000	0.000
295	A	337	SER	0	0.049	0.017	59.205	0.000	0.000	0.000	0.000	0.000
296	A	338	ASN	0	-0.023	0.013	58.601	0.000	0.000	0.000	0.000	0.000
297	A	339	ASN	0	0.045	0.019	54.898	0.002	0.002	0.000	0.000	0.000
298	A	340	LEU	0	0.022	0.013	56.994	0.001	0.001	0.000	0.000	0.000
299	A	341	ASN	0	-0.111	-0.054	59.571	0.000	0.000	0.000	0.000	0.000
300	A	342	ALA	0	0.032	0.015	54.840	0.001	0.001	0.000	0.000	0.000
301	A	343	PHE	0	-0.053	-0.049	56.203	-0.001	-0.001	0.000	0.000	0.000
302	A	344	VAL	0	-0.023	-0.026	52.480	0.001	0.001	0.000	0.000	0.000
303	A	345	ASP	-1	-0.811	-0.901	52.148	0.039	0.039	0.000	0.000	0.000
304	A	346	TYR	0	-0.013	-0.018	50.582	0.001	0.001	0.000	0.000	0.000
305	A	347	MET	0	0.025	0.031	52.249	-0.002	-0.002	0.000	0.000	0.000
306	A	348	GLY	0	0.038	0.026	52.948	-0.002	-0.002	0.000	0.000	0.000
307	A	349	TYR	0	-0.064	-0.042	47.634	0.000	0.000	0.000	0.000	0.000
308	A	350	ASN	0	-0.005	-0.002	46.730	-0.001	-0.001	0.000	0.000	0.000
309	A	351	TYR	0	0.035	0.005	40.612	-0.001	-0.001	0.000	0.000	0.000
310	A	352	PHE	0	0.029	0.008	38.635	0.000	0.000	0.000	0.000	0.000
311	A	353	GLY	0	-0.002	-0.006	39.894	0.000	0.000	0.000	0.000	0.000
312	A	354	GLU	-1	-0.793	-0.863	40.844	0.063	0.063	0.000	0.000	0.000
313	A	355	GLN	0	0.008	-0.010	43.989	-0.004	-0.004	0.000	0.000	0.000
314	A	356	LYS	1	0.801	0.902	44.109	-0.061	-0.061	0.000	0.000	0.000
315	A	357	CYS	0	-0.036	-0.018	49.280	-0.002	-0.002	0.000	0.000	0.000
316	A	358	ALA	0	0.057	0.040	51.463	0.001	0.001	0.000	0.000	0.000
317	A	359	PRO	0	0.019	0.008	50.662	0.001	0.001	0.000	0.000	0.000
318	A	360	GLN	0	-0.050	-0.034	53.173	-0.001	-0.001	0.000	0.000	0.000
319	A	361	SER	0	-0.030	-0.015	55.271	0.000	0.000	0.000	0.000	0.000
320	A	362	MET	0	-0.054	-0.001	55.741	0.001	0.001	0.000	0.000	0.000
321	A	363	PRO	0	-0.007	-0.014	57.257	-0.001	-0.001	0.000	0.000	0.000
322	A	364	LYS	1	0.887	0.967	60.406	-0.030	-0.030	0.000	0.000	0.000
323	A	365	PHE	0	-0.014	-0.027	61.911	0.001	0.001	0.000	0.000	0.000
324	A	366	MET	0	-0.031	0.002	64.182	-0.001	-0.001	0.000	0.000	0.000
325	A	367	ILE	0	0.007	0.013	67.476	0.001	0.001	0.000	0.000	0.000
326	A	368	GLY	0	0.010	-0.004	70.133	-0.001	-0.001	0.000	0.000	0.000
327	A	369	PHE	0	-0.021	-0.004	73.907	0.000	0.000	0.000	0.000	0.000
328	A	370	VAL	0	0.015	0.016	76.661	0.000	0.000	0.000	0.000	0.000
329	A	371	ASN	0	-0.037	-0.035	79.218	0.000	0.000	0.000	0.000	0.000
330	A	372	ILE	0	0.077	0.055	82.557	0.000	0.000	0.000	0.000	0.000
331	A	373	ARG	1	0.843	0.898	85.514	-0.017	-0.017	0.000	0.000	0.000
332	A	374	ASN	0	-0.016	-0.018	88.898	0.000	0.000	0.000	0.000	0.000
333	A	375	GLU	-1	-0.868	-0.938	92.233	0.014	0.014	0.000	0.000	0.000
334	A	376	ASP	-1	-0.829	-0.876	94.910	0.014	0.014	0.000	0.000	0.000
335	A	377	ASN	0	-0.048	-0.027	92.353	0.000	0.000	0.000	0.000	0.000
336	A	378	SER	0	-0.024	-0.013	91.248	0.001	0.001	0.000	0.000	0.000
337	A	379	LEU	0	-0.053	-0.027	84.167	0.000	0.000	0.000	0.000	0.000
338	A	380	LEU	0	0.029	0.029	86.780	0.000	0.000	0.000	0.000	0.000
339	A	381	ASN	0	-0.047	-0.033	85.014	0.001	0.001	0.000	0.000	0.000
340	A	382	ALA	0	0.032	0.025	81.711	0.000	0.000	0.000	0.000	0.000
341	A	383	LYS	1	0.902	0.947	78.342	-0.016	-0.016	0.000	0.000	0.000
342	A	384	TRP	0	-0.015	-0.013	71.620	0.000	0.000	0.000	0.000	0.000
343	A	385	ASP	-1	-0.806	-0.886	74.361	0.017	0.017	0.000	0.000	0.000
344	A	386	ILE	0	-0.007	-0.001	69.038	0.001	0.001	0.000	0.000	0.000
345	A	387	LEU	0	0.011	0.000	66.905	0.000	0.000	0.000	0.000	0.000
346	A	388	ILE	0	-0.018	-0.012	62.696	0.001	0.001	0.000	0.000	0.000
347	A	389	LYS	1	0.906	0.971	59.588	-0.028	-0.028	0.000	0.000	0.000
348	A	390	THR	0	-0.035	-0.037	58.176	0.001	0.001	0.000	0.000	0.000
349	A	391	ARG	1	0.863	0.917	53.034	-0.035	-0.035	0.000	0.000	0.000
350	A	392	ILE	0	0.008	0.015	50.718	0.001	0.001	0.000	0.000	0.000
351	A	393	ARG	1	0.869	0.935	44.088	-0.053	-0.053	0.000	0.000	0.000
352	A	394	LEU	0	0.002	0.000	46.387	0.001	0.001	0.000	0.000	0.000
353	A	395	THR	0	-0.014	-0.047	39.866	0.000	0.000	0.000	0.000	0.000
354	A	396	GLY	0	0.003	0.005	42.197	0.000	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.001	0.009	36.009	0.003	0.003	0.000	0.000	0.000
356	A	398	GLN	0	0.012	-0.016	37.765	-0.004	-0.004	0.000	0.000	0.000
357	A	399	SER	0	0.005	-0.005	35.579	0.002	0.002	0.000	0.000	0.000
358	A	400	THR	0	0.033	0.009	33.271	-0.003	-0.003	0.000	0.000	0.000
359	A	401	ARG	1	0.846	0.936	24.743	-0.100	-0.100	0.000	0.000	0.000
360	A	402	GLU	-1	-0.851	-0.908	29.857	0.074	0.074	0.000	0.000	0.000
361	A	403	TRP	0	-0.020	-0.018	31.868	-0.004	-0.004	0.000	0.000	0.000
362	A	404	VAL	0	0.025	0.019	32.200	0.000	0.000	0.000	0.000	0.000
363	A	405	ALA	0	-0.014	-0.001	35.293	-0.003	-0.003	0.000	0.000	0.000
364	A	406	ARG	1	0.974	0.978	37.632	0.004	0.004	0.000	0.000	0.000
365	A	407	THR	0	-0.035	-0.024	40.974	-0.002	-0.002	0.000	0.000	0.000
366	A	408	ASP	-1	-0.903	-0.947	43.254	0.011	0.011	0.000	0.000	0.000
367	A	409	ARG	1	0.874	0.936	44.725	-0.009	-0.009	0.000	0.000	0.000
368	A	410	ILE	0	-0.003	0.009	43.038	0.000	0.000	0.000	0.000	0.000
369	A	411	PRO	0	-0.019	0.009	38.299	0.000	0.000	0.000	0.000	0.000
370	A	412	PRO	0	0.036	0.035	40.010	0.003	0.003	0.000	0.000	0.000
371	A	413	GLN	0	-0.057	-0.018	35.195	0.001	0.001	0.000	0.000	0.000
372	A	414	TYR	0	0.011	-0.009	37.541	0.001	0.001	0.000	0.000	0.000
373	A	415	PHE	0	0.019	0.011	30.639	0.001	0.001	0.000	0.000	0.000
374	A	416	THR	0	0.014	-0.001	30.727	0.001	0.001	0.000	0.000	0.000
375	A	417	SER	0	-0.007	-0.009	33.482	0.004	0.004	0.000	0.000	0.000
376	A	418	GLN	0	0.021	0.034	36.751	-0.006	-0.006	0.000	0.000	0.000
377	A	419	TYR	0	0.024	0.017	39.524	0.003	0.003	0.000	0.000	0.000
378	A	420	THR	0	-0.031	-0.023	43.131	-0.002	-0.002	0.000	0.000	0.000
379	A	421	GLN	0	0.048	0.006	46.513	0.000	0.000	0.000	0.000	0.000
380	A	422	PHE	0	-0.009	0.012	50.126	-0.001	-0.001	0.000	0.000	0.000
381	A	423	ARG	1	0.870	0.943	49.160	-0.034	-0.034	0.000	0.000	0.000
382	A	424	TYR	0	0.041	0.018	55.055	0.001	0.001	0.000	0.000	0.000
383	A	425	PRO	0	0.005	-0.015	53.910	0.000	0.000	0.000	0.000	0.000
384	A	426	ASN	0	-0.046	-0.014	54.420	0.000	0.000	0.000	0.000	0.000
385	A	427	ILE	0	-0.002	-0.021	50.195	0.000	0.000	0.000	0.000	0.000
386	A	428	ASN	0	-0.012	-0.009	54.387	0.000	0.000	0.000	0.000	0.000
387	A	429	GLU	-1	-0.865	-0.898	57.279	0.020	0.020	0.000	0.000	0.000
388	A	430	THR	0	-0.041	-0.032	57.888	0.001	0.001	0.000	0.000	0.000
389	A	431	PRO	0	-0.023	-0.016	55.175	0.000	0.000	0.000	0.000	0.000
390	A	432	LEU	0	0.008	0.014	56.654	-0.001	-0.001	0.000	0.000	0.000
391	A	433	LEU	0	-0.027	-0.012	57.473	0.001	0.001	0.000	0.000	0.000
392	A	434	ARG	1	0.896	0.934	57.288	-0.033	-0.033	0.000	0.000	0.000
393	A	435	SER	0	0.013	-0.015	60.316	-0.001	-0.001	0.000	0.000	0.000
394	A	436	LEU	0	0.000	-0.012	63.179	0.001	0.001	0.000	0.000	0.000
395	A	437	GLY	0	0.013	0.015	65.138	0.000	0.000	0.000	0.000	0.000
396	A	438	THR	0	-0.046	-0.016	62.353	0.000	0.000	0.000	0.000	0.000
397	A	439	PHE	0	0.060	0.029	64.574	0.000	0.000	0.000	0.000	0.000
398	A	440	LYS	1	0.777	0.884	61.365	-0.034	-0.034	0.000	0.000	0.000
399	A	441	LEU	0	0.027	0.023	62.942	-0.001	-0.001	0.000	0.000	0.000
400	A	442	PRO	0	0.085	0.045	63.264	0.002	0.002	0.000	0.000	0.000
401	A	443	THR	0	-0.047	-0.032	59.555	0.002	0.002	0.000	0.000	0.000
402	A	444	LYS	1	0.870	0.921	59.336	-0.038	-0.038	0.000	0.000	0.000
403	A	445	ARG	1	0.888	0.958	54.033	-0.044	-0.044	0.000	0.000	0.000
404	A	446	PRO	0	0.021	0.016	56.882	-0.002	-0.002	0.000	0.000	0.000
405	A	447	GLY	0	0.014	0.015	60.119	0.000	0.000	0.000	0.000	0.000
406	A	448	MET	0	-0.061	-0.043	56.319	0.001	0.001	0.000	0.000	0.000
407	A	449	ASP	-1	-0.782	-0.856	61.741	0.025	0.025	0.000	0.000	0.000
408	A	450	SER	0	0.009	-0.010	61.821	0.001	0.001	0.000	0.000	0.000
409	A	451	ARG	1	0.802	0.892	63.288	-0.023	-0.023	0.000	0.000	0.000
410	A	452	ILE	0	0.016	0.028	61.899	-0.001	-0.001	0.000	0.000	0.000
411	A	453	ALA	0	0.003	-0.012	65.006	0.001	0.001	0.000	0.000	0.000
412	A	454	ALA	0	0.004	0.015	67.033	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)