FMO DATABASE

FMODB ID: 436YN

Calculation Name: 2BTV-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BTV

Chain ID: P

ChEMBL ID:

UniProt ID: P56582

Base Structure: X-ray

Registration Date: 2023-03-13

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4809002.547608
FMO2-HF: Nuclear repulsion	4670820.373662
FMO2-HF: Total energy	-138182.173946
FMO2-MP2: Total energy	-138573.826694

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(P:1:MET)

Summations of interaction energy for fragment #1(P:1: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.
-7.322	-0.73	4.358	-3.522	-7.43	-0.01

Interaction energy analysis for fragmet #1(P:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.001

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	P	3	THR	0	-0.015	-0.014	2.670	-5.658	-2.294	0.517	-1.655	-2.227	-0.006
4	P	4	ILE	0	-0.001	0.009	2.323	-2.095	-0.045	2.062	-1.133	-2.980	0.001
5	P	5	ALA	0	0.033	0.018	4.417	0.278	0.574	-0.001	-0.069	-0.227	0.000
6	P	6	ALA	0	0.042	0.014	6.382	0.094	0.094	0.000	0.000	0.000	0.000
7	P	7	ARG	1	0.867	0.932	5.477	0.141	0.141	0.000	0.000	0.000	0.000
8	P	8	ALA	0	0.009	0.008	8.699	-0.003	-0.003	0.000	0.000	0.000	0.000
9	P	9	LEU	0	-0.005	0.003	10.470	-0.023	-0.023	0.000	0.000	0.000	0.000
10	P	10	THR	0	0.013	0.002	12.122	-0.010	-0.010	0.000	0.000	0.000	0.000
11	P	11	VAL	0	0.023	0.011	13.375	-0.013	-0.013	0.000	0.000	0.000	0.000
12	P	12	MET	0	-0.017	0.015	12.903	-0.017	-0.017	0.000	0.000	0.000	0.000
13	P	13	ARG	1	0.865	0.900	15.865	-0.151	-0.151	0.000	0.000	0.000	0.000
14	P	14	ALA	0	0.004	0.020	17.874	-0.007	-0.007	0.000	0.000	0.000	0.000
15	P	15	CYS	0	-0.046	-0.024	18.662	-0.011	-0.011	0.000	0.000	0.000	0.000
16	P	16	ALA	0	0.000	-0.002	20.864	-0.008	-0.008	0.000	0.000	0.000	0.000
17	P	17	THR	0	-0.005	-0.006	22.631	-0.003	-0.003	0.000	0.000	0.000	0.000
18	P	18	LEU	0	-0.080	-0.035	23.807	-0.005	-0.005	0.000	0.000	0.000	0.000
19	P	19	GLN	0	-0.020	-0.015	26.729	-0.001	-0.001	0.000	0.000	0.000	0.000
20	P	20	GLU	-1	-0.895	-0.959	29.792	0.027	0.027	0.000	0.000	0.000	0.000
21	P	21	ALA	0	0.020	0.021	31.115	0.001	0.001	0.000	0.000	0.000	0.000
22	P	22	ARG	1	0.962	0.968	32.726	-0.025	-0.025	0.000	0.000	0.000	0.000
23	P	23	ILE	0	-0.037	0.001	29.692	0.000	0.000	0.000	0.000	0.000	0.000
24	P	24	VAL	0	0.013	0.000	31.579	0.000	0.000	0.000	0.000	0.000	0.000
25	P	25	LEU	0	-0.009	-0.008	26.038	0.002	0.002	0.000	0.000	0.000	0.000
26	P	26	GLU	-1	-0.872	-0.930	23.871	0.082	0.082	0.000	0.000	0.000	0.000
27	P	27	ALA	0	0.001	-0.024	24.912	0.002	0.002	0.000	0.000	0.000	0.000
28	P	28	ASN	0	0.012	0.019	18.975	0.003	0.003	0.000	0.000	0.000	0.000
29	P	29	VAL	0	0.065	0.023	20.760	0.002	0.002	0.000	0.000	0.000	0.000
30	P	30	MET	0	-0.070	-0.050	21.171	-0.003	-0.003	0.000	0.000	0.000	0.000
31	P	31	GLU	-1	-0.925	-0.942	18.825	0.091	0.091	0.000	0.000	0.000	0.000
32	P	32	ILE	0	0.008	0.002	15.717	-0.005	-0.005	0.000	0.000	0.000	0.000
33	P	33	LEU	0	-0.013	-0.022	17.650	-0.006	-0.006	0.000	0.000	0.000	0.000
34	P	34	GLY	0	0.015	0.019	19.738	-0.007	-0.007	0.000	0.000	0.000	0.000
35	P	35	ILE	0	-0.040	-0.016	15.834	-0.010	-0.010	0.000	0.000	0.000	0.000
36	P	36	ALA	0	0.003	-0.005	15.523	-0.011	-0.011	0.000	0.000	0.000	0.000
37	P	37	ILE	0	0.016	0.003	16.454	-0.009	-0.009	0.000	0.000	0.000	0.000
38	P	38	ASN	0	-0.021	0.009	19.527	-0.011	-0.011	0.000	0.000	0.000	0.000
39	P	39	ARG	1	0.909	0.930	12.993	0.061	0.061	0.000	0.000	0.000	0.000
40	P	40	TYR	0	0.030	0.013	15.223	-0.015	-0.015	0.000	0.000	0.000	0.000
41	P	41	ASN	0	0.008	-0.020	17.441	-0.008	-0.008	0.000	0.000	0.000	0.000
42	P	42	GLY	0	-0.003	0.015	19.935	-0.004	-0.004	0.000	0.000	0.000	0.000
43	P	43	LEU	0	-0.053	-0.025	14.226	-0.011	-0.011	0.000	0.000	0.000	0.000
44	P	44	THR	0	-0.032	-0.023	17.052	-0.013	-0.013	0.000	0.000	0.000	0.000
45	P	45	LEU	0	-0.047	-0.014	18.809	0.000	0.000	0.000	0.000	0.000	0.000
46	P	46	ARG	1	0.816	0.921	18.353	-0.003	-0.003	0.000	0.000	0.000	0.000
47	P	47	GLY	0	0.022	0.011	23.167	0.001	0.001	0.000	0.000	0.000	0.000
48	P	48	VAL	0	-0.011	0.006	20.886	0.003	0.003	0.000	0.000	0.000	0.000
49	P	49	THR	0	-0.026	-0.017	24.182	-0.002	-0.002	0.000	0.000	0.000	0.000
50	P	50	MET	0	0.051	0.018	23.695	0.001	0.001	0.000	0.000	0.000	0.000
51	P	51	ARG	1	0.866	0.931	25.442	-0.032	-0.032	0.000	0.000	0.000	0.000
52	P	52	PRO	0	-0.030	-0.012	26.466	-0.004	-0.004	0.000	0.000	0.000	0.000
53	P	53	THR	0	-0.022	-0.016	29.336	0.001	0.001	0.000	0.000	0.000	0.000
54	P	54	SER	0	0.000	-0.023	32.291	0.000	0.000	0.000	0.000	0.000	0.000
55	P	55	LEU	0	0.057	0.020	30.365	0.001	0.001	0.000	0.000	0.000	0.000
56	P	56	ALA	0	0.040	0.030	29.255	0.002	0.002	0.000	0.000	0.000	0.000
57	P	57	GLN	0	0.038	0.032	27.682	0.001	0.001	0.000	0.000	0.000	0.000
58	P	58	ARG	1	0.893	0.949	26.240	-0.021	-0.021	0.000	0.000	0.000	0.000
59	P	59	ASN	0	0.010	-0.003	24.970	0.007	0.007	0.000	0.000	0.000	0.000
60	P	60	GLU	-1	-0.801	-0.898	23.113	0.009	0.009	0.000	0.000	0.000	0.000
61	P	61	MET	0	-0.017	-0.002	21.452	0.004	0.004	0.000	0.000	0.000	0.000
62	P	62	PHE	0	0.040	0.017	20.135	0.010	0.010	0.000	0.000	0.000	0.000
63	P	63	PHE	0	0.018	-0.007	19.158	0.010	0.010	0.000	0.000	0.000	0.000
64	P	64	MET	0	-0.006	0.027	16.638	0.003	0.003	0.000	0.000	0.000	0.000
65	P	65	CYS	0	-0.033	-0.021	15.491	0.019	0.019	0.000	0.000	0.000	0.000
66	P	66	LEU	0	0.028	0.018	14.663	0.032	0.032	0.000	0.000	0.000	0.000
67	P	67	ASP	-1	-0.698	-0.838	13.986	0.049	0.049	0.000	0.000	0.000	0.000
68	P	68	MET	0	-0.094	-0.031	11.030	0.035	0.035	0.000	0.000	0.000	0.000
69	P	69	MET	0	-0.021	0.014	9.859	0.112	0.112	0.000	0.000	0.000	0.000
70	P	70	LEU	0	0.020	-0.012	10.280	0.083	0.083	0.000	0.000	0.000	0.000
71	P	71	SER	0	-0.046	-0.046	7.860	0.027	0.027	0.000	0.000	0.000	0.000
72	P	72	ALA	0	-0.053	-0.029	5.665	0.189	0.299	-0.001	-0.004	-0.105	0.000
73	P	73	ALA	0	-0.034	-0.006	5.537	0.425	0.542	-0.001	-0.006	-0.109	0.000
74	P	74	GLY	0	-0.019	0.011	6.803	-0.019	-0.019	0.000	0.000	0.000	0.000
75	P	75	ILE	0	-0.035	-0.019	7.307	-0.241	-0.241	0.000	0.000	0.000	0.000
76	P	76	ASN	0	0.022	0.002	10.988	0.013	0.013	0.000	0.000	0.000	0.000
77	P	77	VAL	0	0.009	-0.005	13.344	-0.016	-0.016	0.000	0.000	0.000	0.000
78	P	78	GLY	0	0.013	0.033	16.710	-0.008	-0.008	0.000	0.000	0.000	0.000
79	P	79	PRO	0	-0.010	-0.017	18.606	0.009	0.009	0.000	0.000	0.000	0.000
80	P	80	ILE	0	0.034	0.010	20.072	0.001	0.001	0.000	0.000	0.000	0.000
81	P	81	SER	0	-0.025	-0.037	23.092	0.005	0.005	0.000	0.000	0.000	0.000
82	P	82	PRO	0	-0.068	-0.013	24.692	-0.004	-0.004	0.000	0.000	0.000	0.000
83	P	83	ASP	-1	-0.817	-0.906	26.505	-0.004	-0.004	0.000	0.000	0.000	0.000
84	P	84	TYR	0	-0.087	-0.072	16.280	0.003	0.003	0.000	0.000	0.000	0.000
85	P	85	THR	0	-0.003	-0.004	19.793	-0.006	-0.006	0.000	0.000	0.000	0.000
86	P	86	GLN	0	-0.008	-0.014	12.238	-0.013	-0.013	0.000	0.000	0.000	0.000
87	P	87	HIS	0	0.004	0.014	15.786	-0.023	-0.023	0.000	0.000	0.000	0.000
88	P	88	MET	0	0.029	-0.006	9.971	0.028	0.028	0.000	0.000	0.000	0.000
89	P	89	ALA	0	-0.012	0.001	10.405	-0.023	-0.023	0.000	0.000	0.000	0.000
90	P	90	THR	0	0.032	0.011	11.494	-0.010	-0.010	0.000	0.000	0.000	0.000
91	P	91	ILE	0	0.021	0.014	3.994	-0.132	0.056	0.001	-0.025	-0.164	0.000
92	P	92	GLY	0	-0.004	-0.001	7.978	-0.023	-0.023	0.000	0.000	0.000	0.000
93	P	93	VAL	0	-0.016	-0.001	9.977	-0.002	-0.002	0.000	0.000	0.000	0.000
94	P	94	LEU	0	-0.001	0.002	7.070	-0.011	-0.011	0.000	0.000	0.000	0.000
95	P	95	ALA	0	0.004	0.011	6.208	-0.073	-0.073	0.000	0.000	0.000	0.000
96	P	96	THR	0	-0.044	-0.015	7.221	-0.036	-0.036	0.000	0.000	0.000	0.000
97	P	97	PRO	0	-0.017	-0.011	9.075	0.025	0.025	0.000	0.000	0.000	0.000
98	P	98	GLU	-1	-0.885	-0.952	9.935	0.037	0.037	0.000	0.000	0.000	0.000
99	P	99	ILE	0	-0.041	-0.011	10.969	0.012	0.012	0.000	0.000	0.000	0.000
100	P	100	PRO	0	0.016	0.025	10.708	0.011	0.011	0.000	0.000	0.000	0.000
101	P	101	PHE	0	-0.031	-0.031	8.122	-0.002	-0.002	0.000	0.000	0.000	0.000
102	P	102	THR	0	0.030	0.009	12.038	0.018	0.018	0.000	0.000	0.000	0.000
103	P	103	THR	0	0.032	0.009	13.449	0.034	0.034	0.000	0.000	0.000	0.000
104	P	104	GLU	-1	-0.892	-0.951	14.946	0.186	0.186	0.000	0.000	0.000	0.000
105	P	105	ALA	0	0.013	0.009	11.882	0.006	0.006	0.000	0.000	0.000	0.000
106	P	106	ALA	0	-0.012	-0.004	10.378	0.015	0.015	0.000	0.000	0.000	0.000
107	P	107	ASN	0	-0.017	-0.028	11.430	0.065	0.065	0.000	0.000	0.000	0.000
108	P	108	GLU	-1	-0.818	-0.879	13.014	0.139	0.139	0.000	0.000	0.000	0.000
109	P	109	ILE	0	0.010	-0.003	6.306	-0.022	-0.022	0.000	0.000	0.000	0.000
110	P	110	ALA	0	0.004	0.006	8.979	-0.002	-0.002	0.000	0.000	0.000	0.000
111	P	111	ARG	1	0.910	0.967	10.798	-0.176	-0.176	0.000	0.000	0.000	0.000
112	P	112	VAL	0	0.000	0.003	9.123	-0.015	-0.015	0.000	0.000	0.000	0.000
113	P	113	THR	0	-0.003	-0.049	6.103	-0.152	-0.152	0.000	0.000	0.000	0.000
114	P	114	GLY	0	0.004	0.012	8.895	0.006	0.006	0.000	0.000	0.000	0.000
115	P	115	GLU	-1	-0.922	-0.990	12.283	0.041	0.041	0.000	0.000	0.000	0.000
116	P	116	THR	0	-0.006	0.025	9.371	-0.039	-0.039	0.000	0.000	0.000	0.000
117	P	117	SER	0	-0.062	-0.021	10.732	-0.023	-0.023	0.000	0.000	0.000	0.000
118	P	118	THR	0	-0.018	0.002	12.695	-0.012	-0.012	0.000	0.000	0.000	0.000
119	P	119	TRP	0	0.026	0.014	16.373	-0.005	-0.005	0.000	0.000	0.000	0.000
120	P	120	GLY	0	0.021	-0.005	19.662	0.014	0.014	0.000	0.000	0.000	0.000
121	P	121	PRO	0	-0.041	-0.011	22.395	-0.006	-0.006	0.000	0.000	0.000	0.000
122	P	122	ALA	0	0.001	0.005	24.049	0.006	0.006	0.000	0.000	0.000	0.000
123	P	123	ARG	1	0.901	0.927	26.139	-0.040	-0.040	0.000	0.000	0.000	0.000
124	P	124	GLN	0	0.005	0.016	25.471	-0.003	-0.003	0.000	0.000	0.000	0.000
125	P	125	PRO	0	-0.022	0.004	27.334	0.001	0.001	0.000	0.000	0.000	0.000
126	P	126	TYR	0	-0.017	-0.003	28.004	0.001	0.001	0.000	0.000	0.000	0.000
127	P	127	GLY	0	0.021	0.019	32.870	0.001	0.001	0.000	0.000	0.000	0.000
128	P	128	PHE	0	0.019	-0.003	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
129	P	129	PHE	0	-0.072	-0.041	36.181	-0.002	-0.002	0.000	0.000	0.000	0.000
130	P	130	LEU	0	0.013	0.012	33.246	0.000	0.000	0.000	0.000	0.000	0.000
131	P	131	GLU	-1	-0.915	-0.961	32.042	-0.008	-0.008	0.000	0.000	0.000	0.000
132	P	132	THR	0	-0.048	-0.009	36.545	-0.001	-0.001	0.000	0.000	0.000	0.000
133	P	133	GLU	-1	-0.934	-0.962	40.229	-0.010	-0.010	0.000	0.000	0.000	0.000
134	P	134	GLU	-1	-0.966	-0.972	42.491	-0.004	-0.004	0.000	0.000	0.000	0.000
135	P	135	THR	0	-0.027	-0.035	44.888	0.001	0.001	0.000	0.000	0.000	0.000
136	P	136	PHE	0	0.004	0.004	47.007	0.000	0.000	0.000	0.000	0.000	0.000
137	P	137	GLN	0	0.039	0.022	49.900	0.000	0.000	0.000	0.000	0.000	0.000
138	P	138	PRO	0	0.028	0.016	49.773	0.000	0.000	0.000	0.000	0.000	0.000
139	P	139	GLY	0	0.001	-0.006	51.754	0.000	0.000	0.000	0.000	0.000	0.000
140	P	140	ARG	1	0.847	0.921	54.664	-0.002	-0.002	0.000	0.000	0.000	0.000
141	P	141	TRP	0	0.019	-0.008	55.609	0.000	0.000	0.000	0.000	0.000	0.000
142	P	142	PHE	0	-0.029	-0.021	53.445	0.000	0.000	0.000	0.000	0.000	0.000
143	P	143	MET	0	-0.025	0.018	56.466	0.000	0.000	0.000	0.000	0.000	0.000
144	P	144	ARG	1	0.977	1.007	50.419	0.001	0.001	0.000	0.000	0.000	0.000
145	P	145	ALA	0	0.040	-0.004	56.734	0.000	0.000	0.000	0.000	0.000	0.000
146	P	146	ALA	0	-0.003	-0.004	58.509	0.000	0.000	0.000	0.000	0.000	0.000
147	P	147	GLN	0	-0.016	0.015	53.122	0.000	0.000	0.000	0.000	0.000	0.000
148	P	148	ALA	0	0.013	-0.009	58.354	0.000	0.000	0.000	0.000	0.000	0.000
149	P	149	ALA	0	0.028	-0.006	54.926	0.001	0.001	0.000	0.000	0.000	0.000
150	P	150	THR	0	-0.039	-0.029	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
151	P	151	ALA	0	0.001	0.015	48.357	0.000	0.000	0.000	0.000	0.000	0.000
152	P	152	VAL	0	-0.019	-0.010	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
153	P	153	VAL	0	0.081	0.045	43.465	0.001	0.001	0.000	0.000	0.000	0.000
154	P	154	CYS	0	-0.070	-0.039	46.038	0.000	0.000	0.000	0.000	0.000	0.000
155	P	155	GLY	0	0.015	0.014	44.387	0.000	0.000	0.000	0.000	0.000	0.000
156	P	156	PRO	0	0.051	0.026	39.093	0.000	0.000	0.000	0.000	0.000	0.000
157	P	157	ASP	-1	-0.881	-0.934	39.105	0.012	0.012	0.000	0.000	0.000	0.000
158	P	158	MET	0	-0.067	-0.025	40.822	0.001	0.001	0.000	0.000	0.000	0.000
159	P	159	ILE	0	0.067	0.038	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
160	P	160	GLN	0	-0.005	-0.015	46.641	0.002	0.002	0.000	0.000	0.000	0.000
161	P	161	VAL	0	0.001	0.002	50.196	-0.001	-0.001	0.000	0.000	0.000	0.000
162	P	162	SER	0	0.005	-0.003	52.495	0.001	0.001	0.000	0.000	0.000	0.000
163	P	163	LEU	0	-0.030	-0.011	54.814	0.000	0.000	0.000	0.000	0.000	0.000
164	P	164	ASN	0	0.084	0.031	58.294	0.000	0.000	0.000	0.000	0.000	0.000
165	P	165	ALA	0	-0.008	0.005	61.854	0.000	0.000	0.000	0.000	0.000	0.000
166	P	166	GLY	0	0.042	0.028	63.457	0.000	0.000	0.000	0.000	0.000	0.000
167	P	167	ALA	0	-0.069	-0.014	59.504	0.000	0.000	0.000	0.000	0.000	0.000
168	P	168	ARG	1	0.944	0.941	57.023	-0.005	-0.005	0.000	0.000	0.000	0.000
169	P	169	GLY	0	-0.009	0.002	54.275	-0.001	-0.001	0.000	0.000	0.000	0.000
170	P	170	ASP	-1	-0.807	-0.866	48.870	0.006	0.006	0.000	0.000	0.000	0.000
171	P	171	VAL	0	-0.014	-0.008	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
172	P	172	GLN	0	0.053	0.001	43.139	0.000	0.000	0.000	0.000	0.000	0.000
173	P	173	GLN	0	0.033	0.009	42.815	0.000	0.000	0.000	0.000	0.000	0.000
174	P	174	ILE	0	-0.067	-0.017	42.980	-0.001	-0.001	0.000	0.000	0.000	0.000
175	P	175	PHE	0	-0.024	-0.034	39.517	0.000	0.000	0.000	0.000	0.000	0.000
176	P	176	GLN	0	-0.003	-0.015	38.168	-0.001	-0.001	0.000	0.000	0.000	0.000
177	P	177	GLY	0	0.007	0.014	36.543	-0.001	-0.001	0.000	0.000	0.000	0.000
178	P	178	ARG	1	0.870	0.934	35.157	0.001	0.001	0.000	0.000	0.000	0.000
179	P	179	ASN	0	-0.048	-0.027	30.881	0.001	0.001	0.000	0.000	0.000	0.000
180	P	180	ASP	-1	-0.862	-0.930	28.005	0.001	0.001	0.000	0.000	0.000	0.000
181	P	181	PRO	0	-0.084	-0.028	29.778	0.003	0.003	0.000	0.000	0.000	0.000
182	P	182	MET	0	-0.003	0.007	27.210	0.001	0.001	0.000	0.000	0.000	0.000
183	P	183	MET	0	-0.025	-0.009	32.052	0.000	0.000	0.000	0.000	0.000	0.000
184	P	184	ILE	0	-0.003	-0.001	34.217	0.001	0.001	0.000	0.000	0.000	0.000
185	P	185	TYR	0	-0.012	-0.006	34.021	0.001	0.001	0.000	0.000	0.000	0.000
186	P	186	LEU	0	0.001	-0.004	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
187	P	187	VAL	0	0.000	-0.007	42.275	0.001	0.001	0.000	0.000	0.000	0.000
188	P	188	TRP	0	-0.028	0.014	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
189	P	189	ARG	1	0.867	0.916	45.687	-0.013	-0.013	0.000	0.000	0.000	0.000
190	P	190	ARG	1	0.833	0.879	51.712	-0.010	-0.010	0.000	0.000	0.000	0.000
191	P	191	ILE	0	-0.003	0.004	52.741	0.000	0.000	0.000	0.000	0.000	0.000
192	P	192	GLU	-1	-0.800	-0.871	56.011	0.009	0.009	0.000	0.000	0.000	0.000
193	P	193	ASN	0	0.020	0.012	58.814	0.000	0.000	0.000	0.000	0.000	0.000
194	P	194	PHE	0	-0.010	0.004	58.097	0.000	0.000	0.000	0.000	0.000	0.000
195	P	195	ALA	0	0.023	0.016	59.136	0.000	0.000	0.000	0.000	0.000	0.000
196	P	196	MET	0	0.023	0.012	60.251	0.000	0.000	0.000	0.000	0.000	0.000
197	P	197	ALA	0	0.001	-0.022	61.858	0.000	0.000	0.000	0.000	0.000	0.000
198	P	198	GLN	0	0.002	0.003	62.868	0.000	0.000	0.000	0.000	0.000	0.000
199	P	199	GLY	0	0.004	0.007	63.705	0.000	0.000	0.000	0.000	0.000	0.000
200	P	200	ASN	0	-0.023	-0.003	64.768	0.000	0.000	0.000	0.000	0.000	0.000
201	P	201	SER	0	0.013	-0.003	64.195	0.000	0.000	0.000	0.000	0.000	0.000
202	P	202	GLN	0	-0.031	0.005	63.123	0.000	0.000	0.000	0.000	0.000	0.000
203	P	203	GLN	0	0.024	-0.005	62.860	0.000	0.000	0.000	0.000	0.000	0.000
204	P	204	THR	0	-0.025	-0.005	58.181	0.000	0.000	0.000	0.000	0.000	0.000
205	P	205	GLN	0	0.037	0.012	61.492	0.000	0.000	0.000	0.000	0.000	0.000
206	P	206	ALA	0	-0.039	-0.023	60.848	0.000	0.000	0.000	0.000	0.000	0.000
207	P	207	GLY	0	0.035	0.007	60.225	0.000	0.000	0.000	0.000	0.000	0.000
208	P	208	VAL	0	-0.072	-0.025	55.856	0.000	0.000	0.000	0.000	0.000	0.000
209	P	209	THR	0	-0.069	-0.041	55.372	0.000	0.000	0.000	0.000	0.000	0.000
210	P	210	VAL	0	0.021	0.010	49.214	-0.001	-0.001	0.000	0.000	0.000	0.000
211	P	211	SER	0	-0.051	-0.015	50.665	0.001	0.001	0.000	0.000	0.000	0.000
212	P	212	VAL	0	0.031	0.006	43.992	-0.001	-0.001	0.000	0.000	0.000	0.000
213	P	213	GLY	0	-0.009	-0.011	46.509	0.001	0.001	0.000	0.000	0.000	0.000
214	P	214	GLY	0	-0.024	-0.001	47.325	0.000	0.000	0.000	0.000	0.000	0.000
215	P	215	VAL	0	-0.016	0.000	47.935	0.000	0.000	0.000	0.000	0.000	0.000
216	P	216	ASP	-1	-0.859	-0.934	50.292	0.011	0.011	0.000	0.000	0.000	0.000
217	P	217	MET	0	0.000	0.012	46.281	0.001	0.001	0.000	0.000	0.000	0.000
218	P	218	ARG	1	0.979	0.975	50.485	-0.017	-0.017	0.000	0.000	0.000	0.000
219	P	219	ALA	0	0.005	0.017	50.147	0.000	0.000	0.000	0.000	0.000	0.000
220	P	220	GLY	0	-0.032	-0.019	49.173	0.000	0.000	0.000	0.000	0.000	0.000
221	P	221	ARG	1	0.864	0.915	47.036	-0.018	-0.018	0.000	0.000	0.000	0.000
222	P	222	ILE	0	0.036	0.012	40.283	-0.001	-0.001	0.000	0.000	0.000	0.000
223	P	223	ILE	0	-0.048	-0.017	42.739	0.001	0.001	0.000	0.000	0.000	0.000
224	P	224	ALA	0	-0.004	0.002	38.535	0.000	0.000	0.000	0.000	0.000	0.000
225	P	225	TRP	0	-0.021	-0.006	39.307	0.000	0.000	0.000	0.000	0.000	0.000
226	P	226	ASP	-1	-0.753	-0.888	36.896	0.016	0.016	0.000	0.000	0.000	0.000
227	P	227	GLY	0	0.028	0.019	36.696	-0.001	-0.001	0.000	0.000	0.000	0.000
228	P	228	GLN	0	-0.035	-0.019	37.545	-0.003	-0.003	0.000	0.000	0.000	0.000
229	P	229	ALA	0	-0.049	-0.019	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
230	P	230	ALA	0	0.007	-0.005	43.440	-0.001	-0.001	0.000	0.000	0.000	0.000
231	P	231	LEU	0	0.012	0.023	44.446	0.001	0.001	0.000	0.000	0.000	0.000
232	P	232	HIS	0	0.006	-0.015	47.198	-0.001	-0.001	0.000	0.000	0.000	0.000
233	P	233	VAL	0	0.029	0.017	50.861	0.001	0.001	0.000	0.000	0.000	0.000
234	P	234	ARG	1	0.890	0.932	53.279	-0.009	-0.009	0.000	0.000	0.000	0.000
235	P	235	ASN	0	0.015	-0.024	57.040	0.001	0.001	0.000	0.000	0.000	0.000
236	P	236	PRO	0	-0.033	0.000	59.961	0.000	0.000	0.000	0.000	0.000	0.000
237	P	237	THR	0	0.014	0.020	62.782	0.000	0.000	0.000	0.000	0.000	0.000
238	P	238	GLN	0	0.016	-0.001	64.676	0.000	0.000	0.000	0.000	0.000	0.000
239	P	239	GLN	0	-0.009	-0.029	65.211	0.000	0.000	0.000	0.000	0.000	0.000
240	P	240	ASN	0	-0.018	0.002	62.216	0.000	0.000	0.000	0.000	0.000	0.000
241	P	241	ALA	0	0.014	0.010	59.069	0.000	0.000	0.000	0.000	0.000	0.000
242	P	242	MET	0	0.000	0.028	54.660	0.000	0.000	0.000	0.000	0.000	0.000
243	P	243	VAL	0	-0.008	-0.003	51.990	0.001	0.001	0.000	0.000	0.000	0.000
244	P	244	GLN	0	0.037	0.027	49.291	0.000	0.000	0.000	0.000	0.000	0.000
245	P	245	ILE	0	0.009	-0.014	44.803	0.001	0.001	0.000	0.000	0.000	0.000
246	P	246	GLN	0	0.029	0.012	42.346	0.000	0.000	0.000	0.000	0.000	0.000
247	P	247	VAL	0	-0.006	0.010	37.437	0.001	0.001	0.000	0.000	0.000	0.000
248	P	248	VAL	0	-0.038	-0.019	38.644	0.000	0.000	0.000	0.000	0.000	0.000
249	P	249	PHE	0	0.021	-0.001	33.143	0.001	0.001	0.000	0.000	0.000	0.000
250	P	250	TYR	0	0.025	0.006	30.632	0.001	0.001	0.000	0.000	0.000	0.000
251	P	251	ILE	0	-0.019	-0.005	29.231	0.002	0.002	0.000	0.000	0.000	0.000
252	P	252	SER	0	0.020	-0.028	27.464	0.000	0.000	0.000	0.000	0.000	0.000
253	P	253	MET	0	0.009	-0.009	23.153	0.007	0.007	0.000	0.000	0.000	0.000
254	P	254	ASP	-1	-0.833	-0.863	22.347	0.000	0.000	0.000	0.000	0.000	0.000
255	P	255	LYS	1	0.845	0.919	15.770	-0.021	-0.021	0.000	0.000	0.000	0.000
256	P	256	THR	0	0.044	0.012	20.956	-0.002	-0.002	0.000	0.000	0.000	0.000
257	P	257	LEU	0	-0.011	-0.020	20.999	0.002	0.002	0.000	0.000	0.000	0.000
258	P	258	ASN	0	-0.071	-0.037	22.007	0.006	0.006	0.000	0.000	0.000	0.000
259	P	259	GLN	0	-0.036	0.005	16.492	0.002	0.002	0.000	0.000	0.000	0.000
260	P	260	TYR	0	0.069	0.025	13.783	0.016	0.016	0.000	0.000	0.000	0.000
261	P	261	PRO	0	-0.030	-0.029	17.385	-0.009	-0.009	0.000	0.000	0.000	0.000
262	P	262	ALA	0	0.019	0.008	19.877	0.001	0.001	0.000	0.000	0.000	0.000
263	P	263	LEU	0	0.071	0.043	17.224	-0.001	-0.001	0.000	0.000	0.000	0.000
264	P	264	THR	0	0.003	-0.011	19.968	-0.001	-0.001	0.000	0.000	0.000	0.000
265	P	265	ALA	0	0.001	-0.003	23.164	-0.003	-0.003	0.000	0.000	0.000	0.000
266	P	266	GLU	-1	-0.830	-0.875	18.212	0.085	0.085	0.000	0.000	0.000	0.000
267	P	267	ILE	0	0.014	-0.001	19.382	-0.001	-0.001	0.000	0.000	0.000	0.000
268	P	268	PHE	0	-0.037	-0.017	21.134	-0.003	-0.003	0.000	0.000	0.000	0.000
269	P	269	ASN	0	0.034	0.028	21.293	-0.010	-0.010	0.000	0.000	0.000	0.000
270	P	270	VAL	0	0.006	0.021	18.277	-0.001	-0.001	0.000	0.000	0.000	0.000
271	P	271	TYR	0	-0.068	-0.037	21.170	-0.001	-0.001	0.000	0.000	0.000	0.000
272	P	272	SER	0	0.009	0.030	24.329	-0.006	-0.006	0.000	0.000	0.000	0.000
273	P	273	PHE	0	0.005	0.001	26.316	0.001	0.001	0.000	0.000	0.000	0.000
274	P	274	ARG	1	0.821	0.915	24.259	-0.050	-0.050	0.000	0.000	0.000	0.000
275	P	275	ASP	-1	-0.766	-0.865	28.982	0.021	0.021	0.000	0.000	0.000	0.000
276	P	276	HIS	0	0.040	0.003	28.907	0.002	0.002	0.000	0.000	0.000	0.000
277	P	277	THR	0	0.014	0.014	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
278	P	278	TRP	0	-0.020	0.010	19.680	0.002	0.002	0.000	0.000	0.000	0.000
279	P	279	HIS	0	0.006	0.004	24.243	0.005	0.005	0.000	0.000	0.000	0.000
280	P	280	GLY	0	0.028	0.023	24.855	0.000	0.000	0.000	0.000	0.000	0.000
281	P	281	LEU	0	0.033	0.019	19.777	-0.002	-0.002	0.000	0.000	0.000	0.000
282	P	282	ARG	1	0.845	0.891	20.220	-0.026	-0.026	0.000	0.000	0.000	0.000
283	P	283	THR	0	-0.076	-0.052	20.321	0.001	0.001	0.000	0.000	0.000	0.000
284	P	284	ALA	0	-0.026	-0.023	21.216	-0.003	-0.003	0.000	0.000	0.000	0.000
285	P	285	ILE	0	0.004	0.006	15.291	-0.006	-0.006	0.000	0.000	0.000	0.000
286	P	286	ARG	1	0.892	0.957	16.741	-0.040	-0.040	0.000	0.000	0.000	0.000
287	P	287	ASN	0	0.006	0.031	18.410	-0.007	-0.007	0.000	0.000	0.000	0.000
288	P	288	ARG	1	0.841	0.930	14.927	0.036	0.036	0.000	0.000	0.000	0.000
289	P	289	THR	0	-0.029	-0.005	13.747	-0.005	-0.005	0.000	0.000	0.000	0.000
290	P	290	THR	0	0.024	0.011	15.751	-0.002	-0.002	0.000	0.000	0.000	0.000
291	P	291	LEU	0	0.005	0.000	15.433	0.000	0.000	0.000	0.000	0.000	0.000
292	P	292	PRO	0	0.005	0.014	18.885	-0.001	-0.001	0.000	0.000	0.000	0.000
293	P	293	ASN	0	0.009	-0.026	21.822	0.009	0.009	0.000	0.000	0.000	0.000
294	P	294	MET	0	-0.013	0.000	22.833	0.005	0.005	0.000	0.000	0.000	0.000
295	P	295	LEU	0	-0.004	-0.009	25.159	0.001	0.001	0.000	0.000	0.000	0.000
296	P	296	PRO	0	0.010	-0.001	23.862	-0.001	-0.001	0.000	0.000	0.000	0.000
297	P	297	PRO	0	-0.004	0.011	20.442	-0.003	-0.003	0.000	0.000	0.000	0.000
298	P	298	ILE	0	0.016	0.007	23.533	0.002	0.002	0.000	0.000	0.000	0.000
299	P	299	PHE	0	0.022	0.006	23.618	0.003	0.003	0.000	0.000	0.000	0.000
300	P	300	PRO	0	-0.044	-0.014	20.376	0.000	0.000	0.000	0.000	0.000	0.000
301	P	301	PRO	0	0.024	0.001	15.967	-0.005	-0.005	0.000	0.000	0.000	0.000
302	P	302	ASN	0	-0.014	-0.016	16.005	-0.002	-0.002	0.000	0.000	0.000	0.000
303	P	303	ASP	-1	-0.791	-0.843	11.603	-0.054	-0.054	0.000	0.000	0.000	0.000
304	P	304	ARG	1	0.916	0.933	2.349	-0.404	0.063	1.781	-0.630	-1.618	-0.005
305	P	305	ASP	-1	-0.837	-0.921	6.485	-0.050	-0.050	0.000	0.000	0.000	0.000
306	P	306	SER	0	-0.047	-0.030	8.874	0.073	0.073	0.000	0.000	0.000	0.000
307	P	307	ILE	0	-0.019	-0.013	11.612	0.028	0.028	0.000	0.000	0.000	0.000
308	P	308	LEU	0	0.001	-0.004	5.215	0.018	0.018	0.000	0.000	0.000	0.000
309	P	309	THR	0	0.012	-0.014	9.665	0.045	0.045	0.000	0.000	0.000	0.000
310	P	310	LEU	0	-0.052	-0.025	11.651	-0.008	-0.008	0.000	0.000	0.000	0.000
311	P	311	LEU	0	0.053	0.033	12.058	-0.003	-0.003	0.000	0.000	0.000	0.000
312	P	312	LEU	0	-0.014	-0.007	8.664	-0.008	-0.008	0.000	0.000	0.000	0.000
313	P	313	LEU	0	0.011	-0.007	13.043	-0.014	-0.014	0.000	0.000	0.000	0.000
314	P	314	SER	0	-0.029	-0.042	16.271	-0.016	-0.016	0.000	0.000	0.000	0.000
315	P	315	THR	0	0.012	-0.005	15.615	-0.006	-0.006	0.000	0.000	0.000	0.000
316	P	316	LEU	0	0.005	-0.004	16.057	-0.010	-0.010	0.000	0.000	0.000	0.000
317	P	317	ALA	0	-0.005	0.002	18.093	-0.012	-0.012	0.000	0.000	0.000	0.000
318	P	318	ASP	-1	-0.854	-0.918	21.021	0.062	0.062	0.000	0.000	0.000	0.000
319	P	319	VAL	0	-0.031	-0.031	18.775	-0.006	-0.006	0.000	0.000	0.000	0.000
320	P	320	TYR	0	-0.062	-0.057	21.877	-0.006	-0.006	0.000	0.000	0.000	0.000
321	P	321	THR	0	-0.065	-0.046	23.808	-0.007	-0.007	0.000	0.000	0.000	0.000
322	P	322	VAL	0	0.001	0.011	24.504	-0.005	-0.005	0.000	0.000	0.000	0.000
323	P	323	LEU	0	0.005	0.023	22.708	-0.004	-0.004	0.000	0.000	0.000	0.000
324	P	324	ARG	1	0.831	0.923	26.790	-0.036	-0.036	0.000	0.000	0.000	0.000
325	P	325	PRO	0	0.004	0.007	24.587	-0.003	-0.003	0.000	0.000	0.000	0.000
326	P	326	GLU	-1	-0.947	-0.972	27.590	0.014	0.014	0.000	0.000	0.000	0.000
327	P	327	PHE	0	-0.043	-0.026	23.233	-0.001	-0.001	0.000	0.000	0.000	0.000
328	P	328	ALA	0	0.021	0.023	28.851	0.001	0.001	0.000	0.000	0.000	0.000
329	P	329	MET	0	-0.018	-0.001	23.554	0.001	0.001	0.000	0.000	0.000	0.000
330	P	330	HIS	0	0.016	0.001	25.681	0.001	0.001	0.000	0.000	0.000	0.000
331	P	331	GLY	0	-0.007	0.000	28.159	0.000	0.000	0.000	0.000	0.000	0.000
332	P	332	VAL	0	-0.039	-0.014	28.022	0.001	0.001	0.000	0.000	0.000	0.000
333	P	333	ASN	0	-0.005	-0.010	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
334	P	334	PRO	0	0.006	0.004	32.445	0.001	0.001	0.000	0.000	0.000	0.000
335	P	335	MET	0	-0.036	0.014	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
336	P	336	PRO	0	0.038	0.002	37.519	0.001	0.001	0.000	0.000	0.000	0.000
337	P	337	GLY	0	0.016	0.002	38.909	0.001	0.001	0.000	0.000	0.000	0.000
338	P	338	PRO	0	0.006	-0.016	39.927	0.000	0.000	0.000	0.000	0.000	0.000
339	P	339	LEU	0	-0.023	0.016	34.042	0.001	0.001	0.000	0.000	0.000	0.000
340	P	340	THR	0	0.046	0.010	38.257	0.001	0.001	0.000	0.000	0.000	0.000
341	P	341	ALA	0	0.027	-0.004	37.354	0.000	0.000	0.000	0.000	0.000	0.000
342	P	342	ALA	0	-0.010	0.004	37.988	0.000	0.000	0.000	0.000	0.000	0.000
343	P	343	ILE	0	0.003	-0.001	36.284	-0.001	-0.001	0.000	0.000	0.000	0.000
344	P	344	ALA	0	0.033	0.024	33.499	-0.001	-0.001	0.000	0.000	0.000	0.000
345	P	345	ARG	1	0.916	0.955	34.051	-0.006	-0.006	0.000	0.000	0.000	0.000
346	P	346	ALA	0	-0.020	-0.013	35.699	-0.001	-0.001	0.000	0.000	0.000	0.000
347	P	347	ALA	0	0.018	0.021	31.961	-0.001	-0.001	0.000	0.000	0.000	0.000
348	P	348	TYR	0	-0.092	-0.054	27.808	-0.001	-0.001	0.000	0.000	0.000	0.000
349	P	349	VAL	0	0.005	0.008	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000

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