FMO DATABASE

FMODB ID: 2NJVR

Calculation Name: 3EWB-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EWB

Chain ID: X

ChEMBL ID:

UniProt ID: Q71Y35

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:

Apendix: None

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3857497.509952
FMO2-HF: Nuclear repulsion	3751045.510258
FMO2-HF: Total energy	-106451.999694
FMO2-MP2: Total energy	-106764.645665

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(X:0:SER)

Summations of interaction energy for fragment #1(X:0:SER)

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.
-14.157	-10.444	11.611	-5.245	-10.076	-0.015

Interaction energy analysis for fragmet #1(X:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.016

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	X	2	LYS	1	0.896	0.981	3.322	-5.512	-3.769	0.098	-0.069	-1.773	0.011
4	X	3	LYS	1	0.919	0.960	5.181	-0.504	-0.504	-0.001	-0.007	0.009	0.000
5	X	4	ILE	0	-0.031	-0.011	7.666	0.147	0.147	0.000	0.000	0.000	0.000
6	X	5	GLN	0	-0.001	-0.008	9.729	-0.109	-0.109	0.000	0.000	0.000	0.000
7	X	6	PHE	0	-0.006	-0.028	10.985	0.025	0.025	0.000	0.000	0.000	0.000
8	X	7	PHE	0	0.028	0.017	15.455	-0.015	-0.015	0.000	0.000	0.000	0.000
9	X	8	ASP	-1	-0.758	-0.865	19.173	0.023	0.023	0.000	0.000	0.000	0.000
10	X	9	THR	0	0.030	0.010	21.602	-0.001	-0.001	0.000	0.000	0.000	0.000
11	X	10	THR	0	-0.015	-0.048	24.024	-0.002	-0.002	0.000	0.000	0.000	0.000
12	X	11	LEU	0	-0.100	-0.052	26.540	-0.002	-0.002	0.000	0.000	0.000	0.000
13	X	12	ARG	1	0.921	0.963	28.505	-0.044	-0.044	0.000	0.000	0.000	0.000
14	X	13	ASP	-1	-0.795	-0.901	28.692	0.041	0.041	0.000	0.000	0.000	0.000
15	X	14	GLY	0	-0.035	-0.005	30.559	-0.003	-0.003	0.000	0.000	0.000	0.000
16	X	15	GLU	-1	-0.966	-0.978	32.760	0.031	0.031	0.000	0.000	0.000	0.000
17	X	16	GLN	0	-0.023	0.002	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
18	X	17	THR	0	-0.032	-0.039	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
19	X	18	PRO	0	-0.033	-0.018	38.819	-0.001	-0.001	0.000	0.000	0.000	0.000
20	X	19	GLY	0	0.037	0.009	39.630	-0.002	-0.002	0.000	0.000	0.000	0.000
21	X	20	VAL	0	-0.038	-0.006	37.075	0.000	0.000	0.000	0.000	0.000	0.000
22	X	21	ASN	0	-0.034	-0.013	36.634	0.001	0.001	0.000	0.000	0.000	0.000
23	X	22	PHE	0	-0.010	0.007	30.501	-0.001	-0.001	0.000	0.000	0.000	0.000
24	X	23	ASP	-1	-0.810	-0.894	35.705	0.002	0.002	0.000	0.000	0.000	0.000
25	X	24	VAL	0	0.023	-0.010	36.065	0.000	0.000	0.000	0.000	0.000	0.000
26	X	25	LYS	1	0.937	0.948	35.423	0.002	0.002	0.000	0.000	0.000	0.000
27	X	26	GLU	-1	-0.884	-0.940	34.058	-0.005	-0.005	0.000	0.000	0.000	0.000
28	X	27	LYS	1	0.953	0.978	31.628	-0.017	-0.017	0.000	0.000	0.000	0.000
29	X	28	ILE	0	-0.019	-0.009	30.429	-0.001	-0.001	0.000	0.000	0.000	0.000
30	X	29	GLN	0	-0.034	-0.014	30.068	-0.006	-0.006	0.000	0.000	0.000	0.000
31	X	30	ILE	0	0.022	0.017	26.554	-0.005	-0.005	0.000	0.000	0.000	0.000
32	X	31	ALA	0	0.023	0.017	26.116	-0.003	-0.003	0.000	0.000	0.000	0.000
33	X	32	LEU	0	0.000	-0.002	25.165	-0.003	-0.003	0.000	0.000	0.000	0.000
34	X	33	GLN	0	-0.070	-0.029	22.297	-0.006	-0.006	0.000	0.000	0.000	0.000
35	X	34	LEU	0	0.019	-0.004	21.692	-0.011	-0.011	0.000	0.000	0.000	0.000
36	X	35	GLU	-1	-0.786	-0.910	20.339	-0.026	-0.026	0.000	0.000	0.000	0.000
37	X	36	LYS	1	0.878	0.953	20.199	0.045	0.045	0.000	0.000	0.000	0.000
38	X	37	LEU	0	-0.082	-0.038	17.105	-0.019	-0.019	0.000	0.000	0.000	0.000
39	X	38	GLY	0	0.031	0.019	15.782	-0.028	-0.028	0.000	0.000	0.000	0.000
40	X	39	ILE	0	-0.053	-0.014	15.565	0.001	0.001	0.000	0.000	0.000	0.000
41	X	40	ASP	-1	-0.819	-0.888	14.149	0.003	0.003	0.000	0.000	0.000	0.000
42	X	41	VAL	0	-0.038	-0.033	17.341	0.005	0.005	0.000	0.000	0.000	0.000
43	X	42	ILE	0	0.011	0.012	20.565	-0.002	-0.002	0.000	0.000	0.000	0.000
44	X	43	GLU	-1	-0.799	-0.911	23.489	0.062	0.062	0.000	0.000	0.000	0.000
45	X	44	ALA	0	-0.042	-0.027	26.088	-0.005	-0.005	0.000	0.000	0.000	0.000
46	X	45	GLY	0	0.011	-0.004	29.181	-0.004	-0.004	0.000	0.000	0.000	0.000
47	X	46	PHE	0	0.002	0.005	31.425	0.005	0.005	0.000	0.000	0.000	0.000
48	X	47	PRO	0	0.029	0.022	33.378	-0.003	-0.003	0.000	0.000	0.000	0.000
49	X	48	ILE	0	-0.051	-0.012	36.589	-0.002	-0.002	0.000	0.000	0.000	0.000
50	X	49	SER	0	-0.063	-0.024	37.356	-0.002	-0.002	0.000	0.000	0.000	0.000
51	X	50	SER	0	0.011	-0.006	39.657	-0.002	-0.002	0.000	0.000	0.000	0.000
52	X	51	PRO	0	0.000	-0.014	40.626	0.000	0.000	0.000	0.000	0.000	0.000
53	X	52	GLY	0	0.039	0.023	41.074	0.000	0.000	0.000	0.000	0.000	0.000
54	X	53	ASP	-1	-0.782	-0.888	35.694	0.025	0.025	0.000	0.000	0.000	0.000
55	X	54	PHE	0	-0.034	-0.011	36.401	0.000	0.000	0.000	0.000	0.000	0.000
56	X	55	GLU	-1	-0.926	-0.975	37.326	0.015	0.015	0.000	0.000	0.000	0.000
57	X	56	CYS	0	-0.054	-0.028	34.978	-0.002	-0.002	0.000	0.000	0.000	0.000
58	X	57	VAL	0	0.023	0.015	31.726	-0.001	-0.001	0.000	0.000	0.000	0.000
59	X	58	LYS	1	0.936	0.981	32.949	-0.018	-0.018	0.000	0.000	0.000	0.000
60	X	59	ALA	0	-0.074	-0.029	34.571	-0.001	-0.001	0.000	0.000	0.000	0.000
61	X	60	ILE	0	0.009	-0.007	28.625	-0.003	-0.003	0.000	0.000	0.000	0.000
62	X	61	ALA	0	0.018	0.009	29.956	-0.002	-0.002	0.000	0.000	0.000	0.000
63	X	62	LYS	1	0.898	0.952	30.846	-0.011	-0.011	0.000	0.000	0.000	0.000
64	X	63	ALA	0	-0.077	-0.042	30.766	-0.002	-0.002	0.000	0.000	0.000	0.000
65	X	64	ILE	0	0.006	0.018	25.020	-0.004	-0.004	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.858	0.918	26.347	-0.001	-0.001	0.000	0.000	0.000	0.000
67	X	66	HIS	0	-0.059	-0.027	21.505	0.002	0.002	0.000	0.000	0.000	0.000
68	X	67	CYS	0	-0.012	0.018	20.191	-0.003	-0.003	0.000	0.000	0.000	0.000
69	X	68	SER	0	-0.031	-0.008	20.945	0.008	0.008	0.000	0.000	0.000	0.000
70	X	69	VAL	0	-0.027	-0.001	23.022	-0.004	-0.004	0.000	0.000	0.000	0.000
71	X	70	THR	0	0.004	0.010	24.850	0.004	0.004	0.000	0.000	0.000	0.000
72	X	71	GLY	0	0.032	0.003	27.065	-0.007	-0.007	0.000	0.000	0.000	0.000
73	X	72	LEU	0	0.013	0.011	29.291	0.004	0.004	0.000	0.000	0.000	0.000
74	X	73	ALA	0	-0.038	-0.024	31.351	-0.005	-0.005	0.000	0.000	0.000	0.000
75	X	74	ARG	1	0.861	0.904	33.306	-0.035	-0.035	0.000	0.000	0.000	0.000
76	X	75	CYS	0	-0.037	-0.005	34.501	0.002	0.002	0.000	0.000	0.000	0.000
77	X	76	VAL	0	-0.025	-0.020	36.899	-0.003	-0.003	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.824	-0.897	38.908	0.042	0.042	0.000	0.000	0.000	0.000
79	X	78	GLY	0	0.055	0.029	40.091	0.000	0.000	0.000	0.000	0.000	0.000
80	X	79	ASP	-1	-0.745	-0.860	36.912	0.039	0.039	0.000	0.000	0.000	0.000
81	X	80	ILE	0	0.024	0.015	34.800	0.000	0.000	0.000	0.000	0.000	0.000
82	X	81	ASP	-1	-0.812	-0.867	36.560	0.039	0.039	0.000	0.000	0.000	0.000
83	X	82	ARG	1	0.872	0.941	38.781	-0.027	-0.027	0.000	0.000	0.000	0.000
84	X	83	ALA	0	0.003	-0.011	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
85	X	84	GLU	-1	-0.863	-0.946	34.518	0.041	0.041	0.000	0.000	0.000	0.000
86	X	85	GLU	-1	-0.941	-0.975	35.596	0.023	0.023	0.000	0.000	0.000	0.000
87	X	86	ALA	0	-0.094	-0.070	34.993	-0.003	-0.003	0.000	0.000	0.000	0.000
88	X	87	LEU	0	-0.012	-0.008	29.775	-0.003	-0.003	0.000	0.000	0.000	0.000
89	X	88	LYS	1	0.899	0.976	32.457	-0.024	-0.024	0.000	0.000	0.000	0.000
90	X	89	ASP	-1	-0.975	-0.985	34.034	0.021	0.021	0.000	0.000	0.000	0.000
91	X	90	ALA	0	-0.040	-0.018	28.602	-0.003	-0.003	0.000	0.000	0.000	0.000
92	X	91	VAL	0	-0.008	-0.002	26.037	0.002	0.002	0.000	0.000	0.000	0.000
93	X	92	SER	0	-0.027	-0.017	23.765	0.005	0.005	0.000	0.000	0.000	0.000
94	X	93	PRO	0	0.007	0.004	25.143	0.002	0.002	0.000	0.000	0.000	0.000
95	X	94	GLN	0	-0.018	-0.008	20.995	0.012	0.012	0.000	0.000	0.000	0.000
96	X	95	ILE	0	0.021	0.016	26.768	-0.007	-0.007	0.000	0.000	0.000	0.000
97	X	96	HIS	0	-0.005	0.039	26.579	0.014	0.014	0.000	0.000	0.000	0.000
98	X	97	ILE	0	0.024	0.011	28.149	-0.006	-0.006	0.000	0.000	0.000	0.000
99	X	98	PHE	0	-0.006	-0.001	29.550	0.006	0.006	0.000	0.000	0.000	0.000
100	X	99	LEU	0	-0.019	-0.029	31.455	-0.006	-0.006	0.000	0.000	0.000	0.000
101	X	100	ALA	0	-0.033	0.005	32.348	0.005	0.005	0.000	0.000	0.000	0.000
102	X	101	THR	0	0.016	-0.021	31.162	0.000	0.000	0.000	0.000	0.000	0.000
103	X	102	SER	0	-0.013	-0.016	33.676	-0.001	-0.001	0.000	0.000	0.000	0.000
104	X	103	ASP	-1	-0.816	-0.927	35.036	0.049	0.049	0.000	0.000	0.000	0.000
105	X	104	VAL	0	0.001	0.013	37.407	-0.002	-0.002	0.000	0.000	0.000	0.000
106	X	105	HIS	0	0.006	-0.015	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	106	MET	0	-0.027	0.008	36.752	-0.002	-0.002	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.916	-0.946	39.999	0.033	0.033	0.000	0.000	0.000	0.000
109	X	108	TYR	0	-0.070	-0.046	42.706	-0.002	-0.002	0.000	0.000	0.000	0.000
110	X	109	LYS	1	0.859	0.932	38.185	-0.042	-0.042	0.000	0.000	0.000	0.000
111	X	110	LEU	0	-0.018	-0.022	37.419	-0.001	-0.001	0.000	0.000	0.000	0.000
112	X	111	LYS	1	0.886	0.968	41.992	-0.032	-0.032	0.000	0.000	0.000	0.000
113	X	112	MET	0	-0.006	0.011	39.964	0.000	0.000	0.000	0.000	0.000	0.000
114	X	113	SER	0	-0.023	-0.009	42.007	0.001	0.001	0.000	0.000	0.000	0.000
115	X	114	ARG	1	0.972	0.962	37.101	-0.054	-0.054	0.000	0.000	0.000	0.000
116	X	115	ALA	0	-0.004	0.011	38.440	0.003	0.003	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.847	-0.928	40.090	0.041	0.041	0.000	0.000	0.000	0.000
118	X	117	VAL	0	0.031	0.012	35.385	0.001	0.001	0.000	0.000	0.000	0.000
119	X	118	LEU	0	-0.002	0.008	33.848	0.002	0.002	0.000	0.000	0.000	0.000
120	X	119	ALA	0	-0.025	-0.011	36.263	0.002	0.002	0.000	0.000	0.000	0.000
121	X	120	SER	0	-0.006	-0.012	37.971	0.000	0.000	0.000	0.000	0.000	0.000
122	X	121	ILE	0	0.036	0.024	31.704	0.000	0.000	0.000	0.000	0.000	0.000
123	X	122	LYS	1	1.008	1.002	34.119	-0.062	-0.062	0.000	0.000	0.000	0.000
124	X	123	HIS	0	-0.108	-0.039	35.215	0.003	0.003	0.000	0.000	0.000	0.000
125	X	124	HIS	0	0.009	-0.014	35.972	-0.003	-0.003	0.000	0.000	0.000	0.000
126	X	125	ILE	0	-0.009	0.016	29.749	0.000	0.000	0.000	0.000	0.000	0.000
127	X	126	SER	0	-0.020	-0.043	32.735	0.002	0.002	0.000	0.000	0.000	0.000
128	X	127	TYR	0	-0.112	-0.099	34.620	0.000	0.000	0.000	0.000	0.000	0.000
129	X	128	ALA	0	0.020	0.005	32.429	-0.002	-0.002	0.000	0.000	0.000	0.000
130	X	129	ARG	1	0.901	0.965	28.084	-0.092	-0.092	0.000	0.000	0.000	0.000
131	X	130	GLN	0	-0.074	-0.034	32.276	0.003	0.003	0.000	0.000	0.000	0.000
132	X	131	LYS	1	0.830	0.941	34.267	-0.047	-0.047	0.000	0.000	0.000	0.000
133	X	132	PHE	0	-0.035	0.001	29.200	-0.003	-0.003	0.000	0.000	0.000	0.000
134	X	133	ASP	-1	-0.894	-0.953	26.951	0.082	0.082	0.000	0.000	0.000	0.000
135	X	134	VAL	0	-0.067	-0.035	22.677	0.009	0.009	0.000	0.000	0.000	0.000
136	X	135	VAL	0	0.019	0.010	25.714	-0.009	-0.009	0.000	0.000	0.000	0.000
137	X	136	GLN	0	-0.011	-0.017	22.460	0.016	0.016	0.000	0.000	0.000	0.000
138	X	137	PHE	0	-0.012	-0.021	25.131	-0.011	-0.011	0.000	0.000	0.000	0.000
139	X	138	SER	0	-0.007	-0.039	25.482	0.015	0.015	0.000	0.000	0.000	0.000
140	X	139	PRO	0	-0.019	-0.002	25.875	-0.009	-0.009	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.874	-0.954	28.655	0.058	0.058	0.000	0.000	0.000	0.000
142	X	141	ASP	-1	-0.726	-0.856	30.215	0.056	0.056	0.000	0.000	0.000	0.000
143	X	142	ALA	0	0.032	0.035	26.620	-0.001	-0.001	0.000	0.000	0.000	0.000
144	X	143	THR	0	-0.052	-0.034	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
145	X	144	ARG	1	0.813	0.894	28.134	-0.056	-0.056	0.000	0.000	0.000	0.000
146	X	145	SER	0	-0.036	-0.019	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
147	X	146	ASP	-1	-0.869	-0.932	31.381	0.066	0.066	0.000	0.000	0.000	0.000
148	X	147	ARG	1	0.929	0.954	25.654	-0.094	-0.094	0.000	0.000	0.000	0.000
149	X	148	ALA	0	0.029	0.023	29.254	0.006	0.006	0.000	0.000	0.000	0.000
150	X	149	PHE	0	0.029	-0.012	31.193	0.003	0.003	0.000	0.000	0.000	0.000
151	X	150	LEU	0	-0.033	0.010	25.697	0.001	0.001	0.000	0.000	0.000	0.000
152	X	151	ILE	0	0.006	-0.008	25.977	0.006	0.006	0.000	0.000	0.000	0.000
153	X	152	GLU	-1	-0.905	-0.949	28.100	0.071	0.071	0.000	0.000	0.000	0.000
154	X	153	ALA	0	-0.018	0.008	30.354	0.001	0.001	0.000	0.000	0.000	0.000
155	X	154	VAL	0	0.016	0.003	23.924	0.001	0.001	0.000	0.000	0.000	0.000
156	X	155	GLN	0	-0.044	-0.035	26.565	0.009	0.009	0.000	0.000	0.000	0.000
157	X	156	THR	0	-0.026	-0.040	28.109	-0.002	-0.002	0.000	0.000	0.000	0.000
158	X	157	ALA	0	-0.014	-0.009	27.590	-0.002	-0.002	0.000	0.000	0.000	0.000
159	X	158	ILE	0	0.000	0.001	23.128	0.001	0.001	0.000	0.000	0.000	0.000
160	X	159	ASP	-1	-0.942	-0.961	26.792	0.100	0.100	0.000	0.000	0.000	0.000
161	X	160	ALA	0	-0.088	-0.047	29.777	-0.004	-0.004	0.000	0.000	0.000	0.000
162	X	161	GLY	0	0.002	-0.005	28.496	-0.006	-0.006	0.000	0.000	0.000	0.000
163	X	162	ALA	0	-0.038	-0.011	26.072	0.001	0.001	0.000	0.000	0.000	0.000
164	X	163	THR	0	0.008	-0.003	21.885	0.007	0.007	0.000	0.000	0.000	0.000
165	X	164	VAL	0	-0.024	-0.013	19.760	0.022	0.022	0.000	0.000	0.000	0.000
166	X	165	ILE	0	0.002	0.015	20.728	-0.019	-0.019	0.000	0.000	0.000	0.000
167	X	166	ASN	0	0.000	-0.019	20.746	0.027	0.027	0.000	0.000	0.000	0.000
168	X	167	ILE	0	0.001	-0.009	21.421	-0.015	-0.015	0.000	0.000	0.000	0.000
169	X	168	PRO	0	0.016	0.009	22.673	0.006	0.006	0.000	0.000	0.000	0.000
170	X	169	ASP	-1	-0.803	-0.911	24.881	0.078	0.078	0.000	0.000	0.000	0.000
171	X	170	THR	0	0.026	0.015	26.464	-0.003	-0.003	0.000	0.000	0.000	0.000
172	X	171	VAL	0	-0.033	-0.037	29.639	-0.005	-0.005	0.000	0.000	0.000	0.000
173	X	172	GLY	0	0.037	0.044	27.970	-0.005	-0.005	0.000	0.000	0.000	0.000
174	X	173	TYR	0	-0.083	-0.047	28.764	-0.003	-0.003	0.000	0.000	0.000	0.000
175	X	174	THR	0	-0.012	0.012	23.799	0.003	0.003	0.000	0.000	0.000	0.000
176	X	175	ASN	0	-0.015	-0.010	24.128	0.002	0.002	0.000	0.000	0.000	0.000
177	X	176	PRO	0	0.074	0.018	19.102	0.005	0.005	0.000	0.000	0.000	0.000
178	X	177	THR	0	-0.038	-0.013	20.135	0.014	0.014	0.000	0.000	0.000	0.000
179	X	178	GLU	-1	-0.891	-0.944	22.280	0.080	0.080	0.000	0.000	0.000	0.000
180	X	179	PHE	0	0.019	0.002	19.598	0.004	0.004	0.000	0.000	0.000	0.000
181	X	180	GLY	0	0.039	0.017	18.177	0.014	0.014	0.000	0.000	0.000	0.000
182	X	181	GLN	0	-0.031	-0.016	18.974	0.005	0.005	0.000	0.000	0.000	0.000
183	X	182	LEU	0	-0.053	-0.016	21.665	-0.001	-0.001	0.000	0.000	0.000	0.000
184	X	183	PHE	0	0.033	-0.014	17.267	0.004	0.004	0.000	0.000	0.000	0.000
185	X	184	GLN	0	-0.074	-0.035	17.592	-0.006	-0.006	0.000	0.000	0.000	0.000
186	X	185	ASP	-1	-0.807	-0.892	19.508	0.106	0.106	0.000	0.000	0.000	0.000
187	X	186	LEU	0	-0.013	-0.001	20.475	-0.005	-0.005	0.000	0.000	0.000	0.000
188	X	187	ARG	1	0.931	0.974	11.647	-0.367	-0.367	0.000	0.000	0.000	0.000
189	X	188	ARG	1	0.718	0.840	19.503	-0.111	-0.111	0.000	0.000	0.000	0.000
190	X	189	GLU	-1	-0.875	-0.941	22.240	0.090	0.090	0.000	0.000	0.000	0.000
191	X	190	ILE	0	-0.017	0.017	22.383	-0.007	-0.007	0.000	0.000	0.000	0.000
192	X	191	LYS	1	0.955	0.974	21.932	-0.102	-0.102	0.000	0.000	0.000	0.000
193	X	192	GLN	0	0.038	0.014	21.551	0.012	0.012	0.000	0.000	0.000	0.000
194	X	193	PHE	0	0.008	0.020	14.817	0.015	0.015	0.000	0.000	0.000	0.000
195	X	194	ASP	-1	-0.908	-0.966	15.016	0.369	0.369	0.000	0.000	0.000	0.000
196	X	195	ASP	-1	-0.999	-0.984	15.702	0.298	0.298	0.000	0.000	0.000	0.000
197	X	196	ILE	0	-0.085	-0.033	18.165	-0.021	-0.021	0.000	0.000	0.000	0.000
198	X	197	ILE	0	-0.070	-0.035	15.948	0.040	0.040	0.000	0.000	0.000	0.000
199	X	198	PHE	0	0.040	0.026	16.111	-0.038	-0.038	0.000	0.000	0.000	0.000
200	X	199	ALA	0	-0.013	-0.007	16.030	0.037	0.037	0.000	0.000	0.000	0.000
201	X	200	SER	0	-0.018	-0.014	17.809	-0.008	-0.008	0.000	0.000	0.000	0.000
202	X	201	HIS	0	0.039	0.029	19.736	0.004	0.004	0.000	0.000	0.000	0.000
203	X	202	CYS	0	-0.061	-0.019	20.571	-0.002	-0.002	0.000	0.000	0.000	0.000
204	X	203	HIS	0	0.031	0.008	23.185	-0.003	-0.003	0.000	0.000	0.000	0.000
205	X	204	ASP	-1	-0.870	-0.953	24.898	0.059	0.059	0.000	0.000	0.000	0.000
206	X	205	ASP	-1	-0.809	-0.866	26.597	0.042	0.042	0.000	0.000	0.000	0.000
207	X	206	LEU	0	-0.069	-0.039	28.193	-0.005	-0.005	0.000	0.000	0.000	0.000
208	X	207	GLY	0	-0.008	0.017	26.460	-0.002	-0.002	0.000	0.000	0.000	0.000
209	X	208	MET	0	-0.055	-0.030	23.311	0.003	0.003	0.000	0.000	0.000	0.000
210	X	209	ALA	0	0.046	0.032	21.929	0.016	0.016	0.000	0.000	0.000	0.000
211	X	210	THR	0	0.000	-0.038	16.728	0.021	0.021	0.000	0.000	0.000	0.000
212	X	211	ALA	0	-0.008	-0.003	17.275	0.028	0.028	0.000	0.000	0.000	0.000
213	X	212	ASN	0	0.016	-0.004	17.745	0.031	0.031	0.000	0.000	0.000	0.000
214	X	213	ALA	0	0.046	0.021	16.324	0.021	0.021	0.000	0.000	0.000	0.000
215	X	214	LEU	0	-0.048	-0.025	11.876	0.050	0.050	0.000	0.000	0.000	0.000
216	X	215	ALA	0	0.054	0.039	13.340	0.057	0.057	0.000	0.000	0.000	0.000
217	X	216	ALA	0	0.010	0.025	15.281	0.012	0.012	0.000	0.000	0.000	0.000
218	X	217	ILE	0	-0.025	-0.010	9.669	0.049	0.049	0.000	0.000	0.000	0.000
219	X	218	GLU	-1	-1.015	-1.021	10.450	0.370	0.370	0.000	0.000	0.000	0.000
220	X	219	ASN	0	-0.097	-0.063	11.502	-0.039	-0.039	0.000	0.000	0.000	0.000
221	X	220	GLY	0	-0.017	-0.008	12.130	-0.038	-0.038	0.000	0.000	0.000	0.000
222	X	221	ALA	0	-0.017	0.021	13.111	0.022	0.022	0.000	0.000	0.000	0.000
223	X	222	ARG	1	0.935	0.960	11.342	-0.295	-0.295	0.000	0.000	0.000	0.000
224	X	223	ARG	1	0.808	0.904	12.307	-0.177	-0.177	0.000	0.000	0.000	0.000
225	X	224	VAL	0	-0.017	0.002	14.012	0.014	0.014	0.000	0.000	0.000	0.000
226	X	225	GLU	-1	-0.806	-0.917	16.144	0.096	0.096	0.000	0.000	0.000	0.000
227	X	226	GLY	0	0.013	-0.005	19.574	0.005	0.005	0.000	0.000	0.000	0.000
228	X	227	THR	0	-0.045	-0.008	21.254	-0.006	-0.006	0.000	0.000	0.000	0.000
229	X	228	ILE	0	0.014	0.005	20.514	-0.001	-0.001	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.039	-0.031	22.090	-0.004	-0.004	0.000	0.000	0.000	0.000
231	X	230	GLY	0	0.067	0.032	23.345	0.001	0.001	0.000	0.000	0.000	0.000
232	X	231	ILE	0	-0.051	-0.001	24.296	0.001	0.001	0.000	0.000	0.000	0.000
233	X	232	GLY	0	0.078	0.027	27.271	0.003	0.003	0.000	0.000	0.000	0.000
234	X	233	GLU	-1	-0.903	-0.950	29.883	0.043	0.043	0.000	0.000	0.000	0.000
235	X	234	ARG	1	0.712	0.819	30.905	-0.050	-0.050	0.000	0.000	0.000	0.000
236	X	235	ALA	0	-0.003	-0.011	30.899	-0.003	-0.003	0.000	0.000	0.000	0.000
237	X	236	GLY	0	0.052	0.055	27.949	0.000	0.000	0.000	0.000	0.000	0.000
238	X	237	ASN	0	-0.039	-0.024	23.927	0.009	0.009	0.000	0.000	0.000	0.000
239	X	238	THR	0	0.068	0.011	18.179	-0.004	-0.004	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.053	0.039	20.386	-0.007	-0.007	0.000	0.000	0.000	0.000
241	X	240	LEU	0	-0.026	-0.021	16.661	0.006	0.006	0.000	0.000	0.000	0.000
242	X	241	GLU	-1	-0.913	-0.971	15.641	-0.046	-0.046	0.000	0.000	0.000	0.000
243	X	242	GLU	-1	-0.866	-0.919	15.588	0.033	0.033	0.000	0.000	0.000	0.000
244	X	243	VAL	0	0.005	0.010	12.596	0.018	0.018	0.000	0.000	0.000	0.000
245	X	244	ALA	0	-0.012	-0.016	11.180	0.047	0.047	0.000	0.000	0.000	0.000
246	X	245	VAL	0	-0.015	-0.011	10.568	-0.035	-0.035	0.000	0.000	0.000	0.000
247	X	246	ALA	0	0.013	0.019	11.738	-0.020	-0.020	0.000	0.000	0.000	0.000
248	X	247	LEU	0	-0.009	-0.009	7.299	0.080	0.080	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.053	-0.016	6.870	0.061	0.061	0.000	0.000	0.000	0.000
250	X	249	ILE	0	-0.032	-0.028	7.926	-0.067	-0.067	0.000	0.000	0.000	0.000
251	X	250	ARG	1	0.797	0.889	9.000	-0.151	-0.151	0.000	0.000	0.000	0.000
252	X	251	LYS	1	0.978	1.006	2.255	1.574	2.075	2.163	-0.985	-1.679	0.007
253	X	252	ASP	-1	-0.849	-0.913	4.426	1.111	1.251	-0.001	-0.014	-0.125	0.000
254	X	253	PHE	0	-0.020	0.005	6.552	-0.132	-0.132	0.000	0.000	0.000	0.000
255	X	254	TYR	0	0.040	0.012	6.884	-0.025	-0.025	0.000	0.000	0.000	0.000
256	X	255	GLN	0	-0.127	-0.063	2.192	-4.367	-5.380	7.886	-2.891	-3.981	-0.017
257	X	256	ALA	0	0.018	-0.007	2.662	-1.451	-0.334	1.400	-0.909	-1.608	-0.014
258	X	257	GLU	-1	-0.931	-0.967	3.085	-6.456	-5.264	0.067	-0.365	-0.893	-0.002
259	X	258	THR	0	0.006	0.001	4.555	0.648	0.681	-0.001	-0.005	-0.026	0.000
260	X	259	ASN	0	-0.037	-0.040	8.312	-0.243	-0.243	0.000	0.000	0.000	0.000
261	X	260	ILE	0	-0.009	0.017	11.111	0.023	0.023	0.000	0.000	0.000	0.000
262	X	261	VAL	0	-0.025	-0.007	12.114	-0.076	-0.076	0.000	0.000	0.000	0.000
263	X	262	LEU	0	0.064	0.014	10.467	0.036	0.036	0.000	0.000	0.000	0.000
264	X	263	ASN	0	-0.026	-0.013	14.762	0.039	0.039	0.000	0.000	0.000	0.000
265	X	264	GLN	0	0.030	0.013	17.728	0.029	0.029	0.000	0.000	0.000	0.000
266	X	265	PHE	0	0.055	0.045	14.617	0.015	0.015	0.000	0.000	0.000	0.000
267	X	266	LYS	1	0.936	0.964	19.520	0.059	0.059	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.055	-0.011	22.822	0.010	0.010	0.000	0.000	0.000	0.000
269	X	268	SER	0	-0.008	-0.023	21.258	0.009	0.009	0.000	0.000	0.000	0.000
270	X	269	SER	0	0.031	0.014	22.913	0.007	0.007	0.000	0.000	0.000	0.000
271	X	270	ASP	-1	-0.844	-0.925	24.661	-0.033	-0.033	0.000	0.000	0.000	0.000
272	X	271	LEU	0	-0.086	-0.038	27.165	0.004	0.004	0.000	0.000	0.000	0.000
273	X	272	ILE	0	0.016	-0.002	25.802	0.003	0.003	0.000	0.000	0.000	0.000
274	X	273	SER	0	0.007	0.000	28.057	0.005	0.005	0.000	0.000	0.000	0.000
275	X	274	ARG	1	0.840	0.935	30.371	0.019	0.019	0.000	0.000	0.000	0.000
276	X	275	LEU	0	-0.047	-0.005	31.379	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:0:SER)