FMO DATABASE

FMODB ID: KGGQ3

Calculation Name: 5AOO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5AOO

Chain ID: B

ChEMBL ID:

UniProt ID: O91464

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4003718.987164
FMO2-HF: Nuclear repulsion	3886864.362577
FMO2-HF: Total energy	-116854.624587
FMO2-MP2: Total energy	-117198.518394

3D Structure Molmil

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(B:13:ASN)

Summations of interaction energy for fragment #1(B:13:ASN)

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.
-3.349	-1.527	-0.026	-0.918	-0.878	0.001

Interaction energy analysis for fragmet #1(B:13:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.015

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	B	15	THR	0	-0.001	-0.001	3.822	-0.977	0.845	-0.026	-0.918	-0.878	0.001
4	B	16	THR	0	0.002	0.011	6.648	0.691	0.691	0.000	0.000	0.000	0.000
5	B	17	ASP	-1	-0.886	-0.940	6.524	-3.132	-3.132	0.000	0.000	0.000	0.000
6	B	18	VAL	0	-0.061	-0.040	6.063	0.262	0.262	0.000	0.000	0.000	0.000
7	B	19	GLY	0	0.050	0.041	8.566	0.412	0.412	0.000	0.000	0.000	0.000
8	B	20	ALA	0	-0.028	-0.026	9.755	-0.176	-0.176	0.000	0.000	0.000	0.000
9	B	21	ASN	0	-0.040	-0.028	10.285	0.144	0.144	0.000	0.000	0.000	0.000
10	B	22	GLY	0	0.040	0.019	13.759	0.142	0.142	0.000	0.000	0.000	0.000
11	B	23	TRP	0	-0.029	0.002	16.462	-0.094	-0.094	0.000	0.000	0.000	0.000
12	B	24	ALA	0	0.032	0.010	16.325	0.050	0.050	0.000	0.000	0.000	0.000
13	B	25	PRO	0	-0.011	-0.030	18.296	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.029	-0.019	16.144	0.021	0.021	0.000	0.000	0.000	0.000
15	B	27	VAL	0	-0.029	0.015	15.170	-0.036	-0.036	0.000	0.000	0.000	0.000
16	B	28	SER	0	0.055	0.026	17.678	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	29	THR	0	-0.079	-0.045	21.237	0.055	0.055	0.000	0.000	0.000	0.000
18	B	30	GLY	0	0.018	0.012	23.395	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	31	LEU	0	-0.064	-0.040	23.646	0.019	0.019	0.000	0.000	0.000	0.000
20	B	32	GLY	0	-0.013	-0.008	20.309	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.842	-0.914	19.789	-0.574	-0.574	0.000	0.000	0.000	0.000
22	B	34	GLY	0	0.000	0.015	15.784	-0.067	-0.067	0.000	0.000	0.000	0.000
23	B	35	PRO	0	-0.053	-0.026	13.154	0.106	0.106	0.000	0.000	0.000	0.000
24	B	36	VAL	0	0.024	0.009	15.888	-0.031	-0.031	0.000	0.000	0.000	0.000
25	B	37	SER	0	0.001	0.000	15.570	-0.066	-0.066	0.000	0.000	0.000	0.000
26	B	38	ALA	0	-0.030	-0.011	17.672	0.067	0.067	0.000	0.000	0.000	0.000
27	B	39	SER	0	0.002	-0.012	18.786	-0.047	-0.047	0.000	0.000	0.000	0.000
28	B	40	ALA	0	-0.007	-0.004	20.768	0.019	0.019	0.000	0.000	0.000	0.000
29	B	41	ASP	-1	-0.889	-0.951	22.458	-0.249	-0.249	0.000	0.000	0.000	0.000
30	B	42	SER	0	-0.037	-0.004	26.237	0.020	0.020	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.007	-0.007	28.158	0.011	0.011	0.000	0.000	0.000	0.000
32	B	44	PRO	0	-0.051	-0.013	31.428	0.009	0.009	0.000	0.000	0.000	0.000
33	B	45	GLY	0	0.043	0.001	34.512	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	46	ARG	1	0.820	0.913	36.320	0.076	0.076	0.000	0.000	0.000	0.000
35	B	47	SER	0	0.011	0.000	34.065	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	48	GLY	0	0.057	0.027	33.845	0.011	0.011	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.029	0.024	31.972	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	50	ALA	0	0.003	0.019	29.926	0.002	0.002	0.000	0.000	0.000	0.000
39	B	51	SER	0	0.029	0.009	31.871	0.003	0.003	0.000	0.000	0.000	0.000
40	B	52	SER	0	-0.051	-0.055	33.775	0.002	0.002	0.000	0.000	0.000	0.000
41	B	53	GLU	-1	-0.854	-0.901	31.224	0.008	0.008	0.000	0.000	0.000	0.000
42	B	54	LYS	1	0.662	0.847	34.317	0.053	0.053	0.000	0.000	0.000	0.000
43	B	55	THR	0	-0.032	-0.027	35.817	0.007	0.007	0.000	0.000	0.000	0.000
44	B	64	LYS	1	1.008	1.003	45.384	0.076	0.076	0.000	0.000	0.000	0.000
45	B	65	VAL	0	0.019	0.003	42.018	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	66	GLY	0	0.010	0.003	42.760	0.004	0.004	0.000	0.000	0.000	0.000
47	B	67	SER	0	-0.023	0.006	41.209	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	68	ARG	1	0.957	0.962	37.236	0.140	0.140	0.000	0.000	0.000	0.000
49	B	69	PHE	0	0.074	0.034	39.088	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	70	SER	0	0.037	0.029	41.374	0.005	0.005	0.000	0.000	0.000	0.000
51	B	71	LYS	1	0.839	0.923	44.806	0.116	0.116	0.000	0.000	0.000	0.000
52	B	72	TRP	0	0.044	0.011	46.877	0.001	0.001	0.000	0.000	0.000	0.000
53	B	73	TRP	0	-0.031	-0.019	48.481	0.001	0.001	0.000	0.000	0.000	0.000
54	B	74	GLU	-1	-0.902	-0.949	48.926	-0.099	-0.099	0.000	0.000	0.000	0.000
55	B	75	PRO	0	-0.033	-0.006	50.714	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	112	ALA	0	-0.024	-0.024	29.302	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	113	PRO	0	0.035	0.017	29.667	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	114	SER	0	0.005	0.011	30.433	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	115	SER	0	0.026	-0.007	30.476	0.022	0.022	0.000	0.000	0.000	0.000
60	B	116	THR	0	0.016	0.006	32.397	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	117	ALA	0	-0.014	-0.002	33.725	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	118	ASN	0	-0.053	-0.024	34.766	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	119	PRO	0	0.010	0.011	37.279	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	120	GLN	0	0.018	0.009	37.105	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	121	PRO	0	-0.011	-0.007	40.994	0.000	0.000	0.000	0.000	0.000	0.000
66	B	122	SER	0	0.015	0.029	44.243	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	123	LEU	0	0.011	0.004	46.224	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	124	ILE	0	-0.095	-0.041	48.639	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	125	ALA	0	-0.022	0.002	48.290	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	126	LEU	0	-0.007	0.002	49.700	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	127	ASN	0	-0.048	-0.043	42.805	0.005	0.005	0.000	0.000	0.000	0.000
72	B	128	PRO	0	-0.010	0.006	46.255	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	129	SER	0	-0.005	0.004	43.560	0.003	0.003	0.000	0.000	0.000	0.000
74	B	130	ALA	0	0.004	-0.009	44.924	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	131	THR	0	-0.042	-0.025	42.075	0.003	0.003	0.000	0.000	0.000	0.000
76	B	132	GLN	0	0.019	0.004	44.648	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	133	SER	0	0.024	0.008	44.420	0.001	0.001	0.000	0.000	0.000	0.000
78	B	134	GLY	0	0.077	0.048	46.190	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	135	ASN	0	-0.063	-0.031	49.066	0.003	0.003	0.000	0.000	0.000	0.000
80	B	136	ALA	0	-0.005	0.007	49.208	0.001	0.001	0.000	0.000	0.000	0.000
81	B	137	SER	0	-0.012	-0.029	49.028	0.003	0.003	0.000	0.000	0.000	0.000
82	B	138	ILE	0	-0.007	0.013	46.727	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	139	LEU	0	-0.017	-0.012	47.817	0.004	0.004	0.000	0.000	0.000	0.000
84	B	140	THR	0	0.026	-0.021	45.515	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	141	GLY	0	0.003	-0.005	48.977	0.002	0.002	0.000	0.000	0.000	0.000
86	B	142	SER	0	-0.021	-0.002	47.504	0.001	0.001	0.000	0.000	0.000	0.000
87	B	143	THR	0	0.044	0.012	41.278	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	144	ALA	0	0.006	0.028	42.143	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	145	PRO	0	0.000	0.018	36.827	0.004	0.004	0.000	0.000	0.000	0.000
90	B	146	SER	0	-0.007	-0.009	37.320	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	147	LEU	0	-0.026	-0.004	30.235	0.009	0.009	0.000	0.000	0.000	0.000
92	B	148	LEU	0	-0.001	0.023	31.120	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	149	ALA	0	-0.028	-0.035	29.888	0.010	0.010	0.000	0.000	0.000	0.000
94	B	150	TYR	0	0.007	-0.010	26.093	0.000	0.000	0.000	0.000	0.000	0.000
95	B	151	PRO	0	0.017	0.010	24.790	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	152	THR	0	-0.030	-0.040	27.510	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	153	ALA	0	-0.015	0.002	26.373	0.005	0.005	0.000	0.000	0.000	0.000
98	B	154	THR	0	0.033	0.007	25.911	0.007	0.007	0.000	0.000	0.000	0.000
99	B	155	PRO	0	-0.035	-0.018	28.097	-0.018	-0.018	0.000	0.000	0.000	0.000
100	B	156	VAL	0	0.008	0.003	27.593	-0.009	-0.009	0.000	0.000	0.000	0.000
101	B	157	PRO	0	-0.029	0.001	29.573	0.013	0.013	0.000	0.000	0.000	0.000
102	B	158	LEU	0	-0.030	-0.015	32.493	-0.012	-0.012	0.000	0.000	0.000	0.000
103	B	159	PRO	0	-0.003	0.003	34.111	0.001	0.001	0.000	0.000	0.000	0.000
104	B	160	ASN	0	-0.062	-0.045	36.247	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	161	PRO	0	0.016	-0.006	39.810	0.003	0.003	0.000	0.000	0.000	0.000
106	B	162	ASP	-1	-0.829	-0.903	42.175	-0.083	-0.083	0.000	0.000	0.000	0.000
107	B	163	GLU	-1	-0.836	-0.921	43.137	-0.058	-0.058	0.000	0.000	0.000	0.000
108	B	164	PRO	0	-0.027	-0.002	41.767	0.000	0.000	0.000	0.000	0.000	0.000
109	B	165	SER	0	-0.006	0.013	44.419	0.006	0.006	0.000	0.000	0.000	0.000
110	B	166	GLN	0	0.007	-0.026	43.105	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	167	PRO	0	0.019	0.023	45.715	0.002	0.002	0.000	0.000	0.000	0.000
112	B	168	GLY	0	0.033	0.022	47.245	0.003	0.003	0.000	0.000	0.000	0.000
113	B	169	PRO	0	0.043	0.002	48.047	0.000	0.000	0.000	0.000	0.000	0.000
114	B	170	SER	0	-0.053	-0.007	49.865	0.001	0.001	0.000	0.000	0.000	0.000
115	B	171	GLY	0	0.013	0.007	48.319	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	172	ASP	-1	-0.794	-0.860	43.557	-0.028	-0.028	0.000	0.000	0.000	0.000
117	B	173	ARG	1	0.816	0.912	45.936	0.011	0.011	0.000	0.000	0.000	0.000
118	B	174	THR	0	-0.001	-0.017	45.261	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	175	TRP	0	-0.033	-0.016	47.298	0.002	0.002	0.000	0.000	0.000	0.000
120	B	176	LEU	0	0.026	0.016	48.287	0.001	0.001	0.000	0.000	0.000	0.000
121	B	177	LEU	0	0.016	0.020	44.882	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	178	ASP	-1	-0.715	-0.845	48.880	-0.019	-0.019	0.000	0.000	0.000	0.000
123	B	179	THR	0	-0.053	-0.014	50.206	0.005	0.005	0.000	0.000	0.000	0.000
124	B	180	VAL	0	0.000	0.007	48.159	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	181	THR	0	-0.003	0.002	51.611	0.003	0.003	0.000	0.000	0.000	0.000
126	B	182	TRP	0	0.032	0.010	46.020	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	183	SER	0	-0.016	-0.050	50.470	0.004	0.004	0.000	0.000	0.000	0.000
128	B	184	GLN	0	0.025	0.004	50.361	0.002	0.002	0.000	0.000	0.000	0.000
129	B	185	GLU	-1	-0.943	-0.931	50.683	0.003	0.003	0.000	0.000	0.000	0.000
130	B	186	PHE	0	-0.026	-0.009	46.992	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	187	THR	0	0.016	-0.003	45.174	0.004	0.004	0.000	0.000	0.000	0.000
132	B	188	ARG	1	0.856	0.913	34.711	-0.020	-0.020	0.000	0.000	0.000	0.000
133	B	189	GLY	0	0.023	0.018	39.468	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	190	TRP	0	-0.021	0.002	40.210	-0.008	-0.008	0.000	0.000	0.000	0.000
135	B	191	ASN	0	-0.039	-0.034	39.310	0.008	0.008	0.000	0.000	0.000	0.000
136	B	192	ILE	0	-0.002	-0.002	42.952	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	193	ALA	0	0.011	-0.001	45.227	0.000	0.000	0.000	0.000	0.000	0.000
138	B	194	GLY	0	-0.009	0.001	47.462	0.001	0.001	0.000	0.000	0.000	0.000
139	B	195	SER	0	-0.056	-0.027	50.879	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	196	ASN	0	-0.009	-0.013	50.151	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	197	GLY	0	-0.016	-0.002	47.188	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	198	MET	0	0.007	-0.006	43.956	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	199	GLN	0	-0.034	-0.025	45.362	0.004	0.004	0.000	0.000	0.000	0.000
144	B	200	TRP	0	-0.058	-0.019	38.355	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	201	THR	0	-0.022	-0.051	40.493	0.001	0.001	0.000	0.000	0.000	0.000
146	B	202	GLY	0	0.037	0.008	38.826	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	203	LEU	0	-0.062	-0.028	39.816	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	204	GLU	-1	-0.748	-0.826	42.486	-0.063	-0.063	0.000	0.000	0.000	0.000
149	B	205	SER	0	0.002	-0.005	44.394	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	206	LEU	0	-0.024	-0.011	42.795	0.004	0.004	0.000	0.000	0.000	0.000
151	B	207	ILE	0	-0.005	0.004	46.596	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	208	PHE	0	0.010	0.027	45.072	0.002	0.002	0.000	0.000	0.000	0.000
153	B	209	PRO	0	0.010	-0.003	48.266	0.001	0.001	0.000	0.000	0.000	0.000
154	B	210	VAL	0	0.089	0.023	45.259	0.003	0.003	0.000	0.000	0.000	0.000
155	B	211	SER	0	-0.007	0.005	47.981	0.004	0.004	0.000	0.000	0.000	0.000
156	B	212	THR	0	-0.044	-0.016	51.174	0.005	0.005	0.000	0.000	0.000	0.000
157	B	213	ASP	-1	-0.771	-0.894	52.295	-0.042	-0.042	0.000	0.000	0.000	0.000
158	B	214	THR	0	-0.022	0.000	52.354	0.002	0.002	0.000	0.000	0.000	0.000
159	B	215	ASN	0	-0.078	-0.028	48.353	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	216	TRP	0	-0.055	-0.046	46.542	0.001	0.001	0.000	0.000	0.000	0.000
161	B	217	THR	0	-0.072	-0.027	51.063	0.004	0.004	0.000	0.000	0.000	0.000
162	B	218	SER	0	0.010	0.002	50.934	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	219	THR	0	-0.034	-0.028	52.976	0.002	0.002	0.000	0.000	0.000	0.000
164	B	220	SER	0	-0.019	-0.001	49.964	0.004	0.004	0.000	0.000	0.000	0.000
165	B	221	SER	0	0.036	0.021	49.508	0.000	0.000	0.000	0.000	0.000	0.000
166	B	222	PRO	0	-0.019	0.005	48.085	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	223	THR	0	-0.032	-0.045	43.098	0.001	0.001	0.000	0.000	0.000	0.000
168	B	224	ALA	0	-0.001	0.009	41.094	0.003	0.003	0.000	0.000	0.000	0.000
169	B	225	TYR	0	0.013	-0.016	41.741	0.002	0.002	0.000	0.000	0.000	0.000
170	B	226	PRO	0	0.021	0.003	40.559	0.000	0.000	0.000	0.000	0.000	0.000
171	B	227	LEU	0	-0.032	0.049	38.782	0.004	0.004	0.000	0.000	0.000	0.000
172	B	228	PRO	0	0.048	0.009	39.723	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	229	PHE	0	-0.023	-0.019	41.914	0.005	0.005	0.000	0.000	0.000	0.000
174	B	230	SER	0	0.045	-0.011	43.986	0.004	0.004	0.000	0.000	0.000	0.000
175	B	231	PHE	0	-0.024	-0.011	45.185	0.004	0.004	0.000	0.000	0.000	0.000
176	B	232	VAL	0	0.008	-0.011	46.596	0.003	0.003	0.000	0.000	0.000	0.000
177	B	233	ARG	1	0.825	0.913	48.868	0.042	0.042	0.000	0.000	0.000	0.000
178	B	234	ALA	0	0.001	0.014	50.057	0.002	0.002	0.000	0.000	0.000	0.000
179	B	235	TYR	0	-0.045	-0.043	50.461	0.004	0.004	0.000	0.000	0.000	0.000
180	B	236	PRO	0	0.007	0.005	52.030	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	237	ASP	-1	-0.943	-0.971	53.796	-0.026	-0.026	0.000	0.000	0.000	0.000
182	B	238	SER	0	-0.013	0.003	51.136	0.001	0.001	0.000	0.000	0.000	0.000
183	B	239	SER	0	0.017	-0.033	51.590	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	240	TRP	0	0.010	-0.012	42.181	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	241	ALA	0	0.042	0.013	48.138	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	242	ALA	0	-0.015	0.007	49.893	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	243	MET	0	-0.061	-0.011	47.988	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	244	TYR	0	0.031	0.011	43.345	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	245	ASN	0	0.036	0.017	47.380	-0.007	-0.007	0.000	0.000	0.000	0.000
190	B	246	THR	0	-0.040	-0.030	49.817	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	247	HIS	0	-0.012	-0.007	45.493	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	248	SER	0	-0.051	-0.009	43.644	0.000	0.000	0.000	0.000	0.000	0.000
193	B	249	MET	0	-0.029	-0.011	39.576	-0.008	-0.008	0.000	0.000	0.000	0.000
194	B	250	TRP	0	0.026	0.005	38.032	0.007	0.007	0.000	0.000	0.000	0.000
195	B	251	ASN	0	-0.042	-0.025	34.299	0.002	0.002	0.000	0.000	0.000	0.000
196	B	252	CYS	0	-0.008	0.005	37.483	0.005	0.005	0.000	0.000	0.000	0.000
197	B	253	GLY	0	0.040	0.035	35.835	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	254	TRP	0	0.010	-0.008	36.263	0.003	0.003	0.000	0.000	0.000	0.000
199	B	255	ARG	1	0.851	0.908	36.934	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	256	VAL	0	-0.025	-0.013	39.020	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	257	GLN	0	0.056	0.038	40.197	0.004	0.004	0.000	0.000	0.000	0.000
202	B	258	VAL	0	0.009	0.009	42.795	-0.005	-0.005	0.000	0.000	0.000	0.000
203	B	259	THR	0	0.002	0.013	44.938	0.005	0.005	0.000	0.000	0.000	0.000
204	B	260	VAL	0	0.008	-0.011	46.646	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	261	ASN	0	0.015	0.000	48.954	0.007	0.007	0.000	0.000	0.000	0.000
206	B	262	GLY	0	0.027	0.020	51.181	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	263	SER	0	-0.032	-0.035	52.306	0.003	0.003	0.000	0.000	0.000	0.000
208	B	264	GLN	0	0.040	0.002	52.060	0.000	0.000	0.000	0.000	0.000	0.000
209	B	265	PHE	0	-0.032	-0.023	52.477	0.003	0.003	0.000	0.000	0.000	0.000
210	B	266	HIS	0	0.025	0.045	51.364	0.001	0.001	0.000	0.000	0.000	0.000
211	B	267	ALA	0	0.028	0.024	47.829	0.004	0.004	0.000	0.000	0.000	0.000
212	B	268	GLY	0	0.055	0.027	45.632	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	269	ALA	0	-0.035	-0.017	40.709	0.004	0.004	0.000	0.000	0.000	0.000
214	B	270	LEU	0	0.028	0.025	41.699	-0.005	-0.005	0.000	0.000	0.000	0.000
215	B	271	ILE	0	-0.007	0.002	35.012	0.008	0.008	0.000	0.000	0.000	0.000
216	B	272	LEU	0	-0.035	-0.018	37.740	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	273	TYR	0	0.021	-0.003	31.771	0.005	0.005	0.000	0.000	0.000	0.000
218	B	274	MET	0	-0.030	0.004	33.394	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	275	VAL	0	0.002	-0.021	32.200	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	276	PRO	0	0.000	0.014	28.648	0.000	0.000	0.000	0.000	0.000	0.000
221	B	277	GLU	-1	-0.852	-0.910	30.615	-0.146	-0.146	0.000	0.000	0.000	0.000
222	B	278	ALA	0	-0.036	-0.004	32.703	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	279	THR	0	0.059	0.012	32.660	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	280	THR	0	0.006	-0.009	34.995	0.002	0.002	0.000	0.000	0.000	0.000
225	B	281	HIS	0	0.032	0.017	28.342	0.010	0.010	0.000	0.000	0.000	0.000
226	B	282	ALA	0	0.014	0.022	31.076	0.008	0.008	0.000	0.000	0.000	0.000
227	B	283	ILE	0	-0.003	0.003	32.033	0.013	0.013	0.000	0.000	0.000	0.000
228	B	284	GLN	0	-0.030	-0.020	34.891	0.008	0.008	0.000	0.000	0.000	0.000
229	B	285	THR	0	-0.019	-0.024	29.455	0.009	0.009	0.000	0.000	0.000	0.000
230	B	286	ALA	0	0.008	0.012	31.763	0.012	0.012	0.000	0.000	0.000	0.000
231	B	287	ARG	1	0.865	0.954	33.155	0.043	0.043	0.000	0.000	0.000	0.000
232	B	288	ASP	-1	-0.827	-0.891	32.096	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	289	ASN	0	-0.056	-0.054	31.067	0.006	0.006	0.000	0.000	0.000	0.000
234	B	290	ALA	0	-0.002	-0.001	26.838	0.013	0.013	0.000	0.000	0.000	0.000
235	B	291	GLY	0	0.029	0.018	27.894	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	292	PHE	0	-0.036	-0.016	28.726	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	293	VAL	0	-0.019	0.009	23.588	0.013	0.013	0.000	0.000	0.000	0.000
238	B	294	PHE	0	-0.025	-0.011	26.153	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	295	PRO	0	-0.018	-0.005	28.465	0.019	0.019	0.000	0.000	0.000	0.000
240	B	296	TYR	0	0.008	-0.010	28.986	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	297	VAL	0	0.014	0.012	32.841	0.012	0.012	0.000	0.000	0.000	0.000
242	B	298	ILE	0	-0.020	-0.013	34.596	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	299	LEU	0	-0.006	0.002	37.868	0.006	0.006	0.000	0.000	0.000	0.000
244	B	300	ASN	0	-0.023	-0.036	40.713	-0.010	-0.010	0.000	0.000	0.000	0.000
245	B	301	LEU	0	0.032	0.011	42.659	0.002	0.002	0.000	0.000	0.000	0.000
246	B	302	TYR	0	-0.026	0.005	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	303	GLU	-1	-0.897	-0.976	40.336	0.095	0.095	0.000	0.000	0.000	0.000
248	B	304	SER	0	-0.015	-0.012	42.569	0.000	0.000	0.000	0.000	0.000	0.000
249	B	305	ASN	0	0.012	0.034	44.954	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	306	THR	0	-0.039	-0.040	44.406	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	307	ALA	0	0.041	0.020	39.627	0.006	0.006	0.000	0.000	0.000	0.000
252	B	308	THR	0	-0.013	-0.025	39.193	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	309	ILE	0	0.018	0.020	32.947	0.008	0.008	0.000	0.000	0.000	0.000
254	B	310	GLU	-1	-0.820	-0.893	35.110	0.004	0.004	0.000	0.000	0.000	0.000
255	B	311	VAL	0	-0.004	0.006	31.279	0.008	0.008	0.000	0.000	0.000	0.000
256	B	312	PRO	0	0.032	0.022	29.616	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	313	TYR	0	-0.001	-0.004	31.921	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	314	ILE	0	-0.027	-0.004	28.865	-0.007	-0.007	0.000	0.000	0.000	0.000
259	B	315	SER	0	0.030	0.001	29.706	0.001	0.001	0.000	0.000	0.000	0.000
260	B	316	PRO	0	-0.031	0.002	28.581	-0.010	-0.010	0.000	0.000	0.000	0.000
261	B	317	THR	0	-0.008	-0.003	29.443	-0.015	-0.015	0.000	0.000	0.000	0.000
262	B	318	PRO	0	0.036	0.007	31.428	0.009	0.009	0.000	0.000	0.000	0.000
263	B	319	ASN	0	-0.007	-0.018	32.740	0.018	0.018	0.000	0.000	0.000	0.000
264	B	320	THR	0	0.058	0.046	35.488	-0.010	-0.010	0.000	0.000	0.000	0.000
265	B	321	SER	0	0.020	0.009	37.318	0.007	0.007	0.000	0.000	0.000	0.000
266	B	322	SER	0	-0.042	-0.041	40.245	0.000	0.000	0.000	0.000	0.000	0.000
267	B	323	GLY	0	-0.010	-0.004	43.372	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	324	LEU	0	-0.068	-0.042	41.333	0.001	0.001	0.000	0.000	0.000	0.000
269	B	325	HIS	0	-0.049	-0.047	33.689	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	326	ALA	0	-0.010	0.008	38.054	0.006	0.006	0.000	0.000	0.000	0.000
271	B	327	PRO	0	0.010	0.023	33.760	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	328	TRP	0	0.015	-0.001	29.608	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	329	THR	0	-0.018	-0.021	35.646	0.003	0.003	0.000	0.000	0.000	0.000
274	B	330	PHE	0	0.023	0.013	36.752	0.003	0.003	0.000	0.000	0.000	0.000
275	B	331	TYR	0	-0.021	-0.032	36.862	-0.004	-0.004	0.000	0.000	0.000	0.000
276	B	332	LEU	0	0.033	0.041	38.877	0.006	0.006	0.000	0.000	0.000	0.000
277	B	333	GLN	0	0.019	-0.017	36.151	0.002	0.002	0.000	0.000	0.000	0.000
278	B	334	VAL	0	0.009	0.018	40.853	0.007	0.007	0.000	0.000	0.000	0.000
279	B	335	LEU	0	-0.019	0.012	36.732	-0.003	-0.003	0.000	0.000	0.000	0.000
280	B	336	SER	0	-0.032	-0.032	39.967	0.002	0.002	0.000	0.000	0.000	0.000
281	B	337	PRO	0	0.012	-0.008	42.918	0.000	0.000	0.000	0.000	0.000	0.000
282	B	338	LEU	0	-0.017	0.007	46.275	0.004	0.004	0.000	0.000	0.000	0.000
283	B	339	ASN	0	-0.015	-0.020	48.965	-0.004	-0.004	0.000	0.000	0.000	0.000
284	B	340	PRO	0	-0.009	0.004	50.808	0.003	0.003	0.000	0.000	0.000	0.000
285	B	341	PRO	0	0.024	0.019	53.990	0.000	0.000	0.000	0.000	0.000	0.000
286	B	342	PRO	0	0.052	0.006	56.709	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	343	SER	0	-0.094	-0.048	59.854	0.001	0.001	0.000	0.000	0.000	0.000
288	B	344	LEU	0	0.018	0.014	58.437	0.000	0.000	0.000	0.000	0.000	0.000
289	B	345	PRO	0	-0.019	-0.013	58.026	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	346	THR	0	0.033	0.020	56.309	0.002	0.002	0.000	0.000	0.000	0.000
291	B	347	SER	0	-0.018	-0.007	53.839	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	348	LEU	0	-0.032	-0.002	50.902	0.001	0.001	0.000	0.000	0.000	0.000
293	B	349	SER	0	0.010	-0.001	52.329	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	350	CYS	0	-0.062	-0.021	48.143	0.004	0.004	0.000	0.000	0.000	0.000
295	B	351	SER	0	0.010	0.010	49.526	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	352	ILE	0	-0.011	-0.003	44.468	0.003	0.003	0.000	0.000	0.000	0.000
297	B	353	TYR	0	-0.012	-0.019	45.611	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	354	VAL	0	0.030	0.009	42.466	0.000	0.000	0.000	0.000	0.000	0.000
299	B	355	THR	0	-0.026	-0.003	42.166	0.003	0.003	0.000	0.000	0.000	0.000
300	B	356	PRO	0	0.000	0.037	41.229	0.000	0.000	0.000	0.000	0.000	0.000
301	B	357	VAL	0	-0.033	-0.033	38.004	0.004	0.004	0.000	0.000	0.000	0.000
302	B	358	ASP	-1	-0.756	-0.876	38.179	-0.043	-0.043	0.000	0.000	0.000	0.000
303	B	359	SER	0	-0.001	-0.033	39.515	-0.010	-0.010	0.000	0.000	0.000	0.000
304	B	360	SER	0	-0.017	-0.006	39.916	0.003	0.003	0.000	0.000	0.000	0.000
305	B	361	PHE	0	-0.046	-0.019	41.630	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	362	HIS	0	0.029	0.009	40.048	0.002	0.002	0.000	0.000	0.000	0.000
307	B	363	GLY	0	-0.001	-0.008	43.614	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	364	LEU	0	-0.001	0.006	45.713	0.001	0.001	0.000	0.000	0.000	0.000
309	B	365	ARG	1	0.873	0.937	47.186	0.073	0.073	0.000	0.000	0.000	0.000
310	B	366	TYR	0	0.004	-0.002	51.530	0.003	0.003	0.000	0.000	0.000	0.000
311	B	367	LEU	0	0.018	0.005	52.312	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	368	ALA	0	-0.036	-0.015	50.176	0.000	0.000	0.000	0.000	0.000	0.000
313	B	369	PRO	0	0.007	0.004	50.113	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	370	GLN	0	0.031	0.029	46.754	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:ASN)