FMO DATABASE

FMODB ID: 82QNY

Calculation Name: 3D3K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3K

Chain ID: A

ChEMBL ID:

UniProt ID: Q96F86

Base Structure: X-ray

Registration Date: 2023-03-14

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3039782.299904
FMO2-HF: Nuclear repulsion	2946179.150051
FMO2-HF: Total energy	-93603.149852
FMO2-MP2: Total energy	-93874.064173

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:258:TYR)

Summations of interaction energy for fragment #1(A:258:TYR)

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.
-30.343	-23.296	11.01	-5.985	-12.072	0.01

Interaction energy analysis for fragmet #1(A:258:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	260	ARG	1	0.903	0.951	2.001	-20.259	-18.166	9.367	-3.513	-7.947	0.034
4	A	261	ILE	0	0.003	0.016	5.632	-0.326	-0.160	-0.001	-0.011	-0.154	0.000
5	A	262	ILE	0	-0.039	-0.012	7.673	-0.426	-0.426	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.013	0.009	10.849	0.110	0.110	0.000	0.000	0.000	0.000
7	A	264	PRO	0	0.003	0.003	14.236	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	265	HIS	0	-0.009	-0.012	15.372	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	266	ASN	0	-0.003	-0.001	15.237	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.043	0.004	16.340	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	268	SER	0	-0.023	-0.004	14.971	0.058	0.058	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.878	0.955	14.509	0.361	0.361	0.000	0.000	0.000	0.000
13	A	270	GLU	-1	-0.799	-0.846	9.205	-1.041	-1.041	0.000	0.000	0.000	0.000
14	A	271	PHE	0	0.000	0.010	10.101	0.034	0.034	0.000	0.000	0.000	0.000
15	A	272	CYS	0	-0.054	-0.019	5.755	-0.332	-0.332	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.056	0.025	6.376	0.229	0.229	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.830	-0.925	7.674	-0.611	-0.611	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.056	-0.027	6.376	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	276	GLY	0	0.018	0.012	4.226	0.218	0.380	-0.001	-0.040	-0.121	0.000
20	A	277	LEU	0	-0.075	-0.028	2.436	-9.367	-5.536	1.605	-2.245	-3.191	-0.023
21	A	278	VAL	0	0.004	-0.002	3.154	-0.038	0.748	0.041	-0.172	-0.655	-0.001
22	A	279	VAL	0	-0.010	-0.015	5.083	0.952	0.961	-0.001	-0.004	-0.004	0.000
23	A	280	PRO	0	-0.009	0.011	8.704	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.041	-0.037	11.224	0.151	0.151	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.020	-0.009	14.876	0.027	0.027	0.000	0.000	0.000	0.000
26	A	283	SER	0	-0.013	-0.037	17.595	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	284	TYR	0	0.024	-0.025	21.189	0.027	0.027	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.818	-0.900	24.030	0.019	0.019	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.027	-0.013	18.322	0.023	0.023	0.000	0.000	0.000	0.000
30	A	287	HIS	0	-0.009	-0.007	19.679	0.040	0.040	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.867	0.915	22.163	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.882	0.951	22.788	-0.176	-0.176	0.000	0.000	0.000	0.000
33	A	290	LEU	0	-0.004	-0.001	18.688	0.019	0.019	0.000	0.000	0.000	0.000
34	A	291	LEU	0	0.020	0.000	22.351	0.027	0.027	0.000	0.000	0.000	0.000
35	A	292	SER	0	-0.021	0.015	24.675	0.003	0.003	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.019	-0.020	23.412	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.000	-0.008	22.825	0.013	0.013	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.825	-0.898	24.445	0.151	0.151	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.786	0.896	26.831	-0.246	-0.246	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.086	-0.056	24.394	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.015	0.016	27.427	0.012	0.012	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.069	-0.021	22.775	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	300	THR	0	-0.003	-0.037	26.885	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.057	0.016	29.021	0.005	0.005	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.862	-0.904	30.353	0.144	0.144	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.958	0.987	27.870	-0.209	-0.209	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.834	0.899	24.820	-0.168	-0.168	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.025	-0.002	27.088	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.775	-0.832	29.767	0.108	0.108	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.043	-0.020	20.644	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.003	-0.026	24.948	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.038	0.028	26.022	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	310	VAL	0	0.012	0.015	26.055	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.040	-0.016	21.886	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.029	0.006	24.053	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	313	SER	0	-0.021	-0.022	25.503	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.031	0.014	24.129	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.030	0.003	20.940	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.006	-0.012	24.143	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.024	0.002	27.422	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.048	-0.025	23.050	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.093	-0.044	23.457	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.035	-0.012	26.957	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.034	-0.004	28.948	0.001	0.001	0.000	0.000	0.000	0.000
65	A	322	GLY	0	-0.013	0.000	29.473	0.004	0.004	0.000	0.000	0.000	0.000
66	A	323	PRO	0	-0.020	-0.004	30.841	0.005	0.005	0.000	0.000	0.000	0.000
67	A	333	GLN	0	-0.008	-0.006	41.693	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	334	ARG	1	0.783	0.866	39.607	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	335	PRO	0	0.035	0.033	35.129	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	336	THR	0	-0.009	-0.025	37.516	0.006	0.006	0.000	0.000	0.000	0.000
71	A	337	VAL	0	0.007	-0.007	33.117	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	338	ALA	0	-0.009	0.013	35.822	0.004	0.004	0.000	0.000	0.000	0.000
73	A	339	LEU	0	-0.006	-0.010	32.665	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	340	LEU	0	-0.004	0.004	34.364	0.002	0.002	0.000	0.000	0.000	0.000
75	A	341	CYS	0	-0.035	0.006	34.225	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	342	GLY	0	0.046	0.012	35.048	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	343	PRO	0	-0.047	-0.011	36.661	0.006	0.006	0.000	0.000	0.000	0.000
78	A	344	HIS	0	-0.017	-0.031	33.037	0.008	0.008	0.000	0.000	0.000	0.000
79	A	345	VAL	0	0.052	0.007	30.857	0.001	0.001	0.000	0.000	0.000	0.000
80	A	346	LYS	1	0.845	0.918	25.710	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	347	GLY	0	0.044	0.028	30.975	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	348	ALA	0	-0.013	-0.013	33.763	0.001	0.001	0.000	0.000	0.000	0.000
83	A	349	GLN	0	-0.050	-0.039	26.786	0.016	0.016	0.000	0.000	0.000	0.000
84	A	350	GLY	0	0.063	0.018	30.729	0.002	0.002	0.000	0.000	0.000	0.000
85	A	351	ILE	0	-0.036	-0.013	32.051	0.000	0.000	0.000	0.000	0.000	0.000
86	A	352	SER	0	0.006	0.012	31.214	0.000	0.000	0.000	0.000	0.000	0.000
87	A	353	CYS	0	-0.076	-0.029	29.016	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	354	GLY	0	0.033	0.002	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	355	ARG	1	0.808	0.850	33.790	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	356	HIS	0	-0.018	-0.013	31.656	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	357	LEU	0	-0.002	-0.002	30.580	0.000	0.000	0.000	0.000	0.000	0.000
92	A	358	ALA	0	-0.020	0.003	34.017	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	359	ASN	0	-0.030	-0.024	35.443	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	360	HIS	0	-0.120	-0.061	32.328	0.008	0.008	0.000	0.000	0.000	0.000
95	A	361	ASP	-1	-0.835	-0.893	36.107	0.030	0.030	0.000	0.000	0.000	0.000
96	A	362	VAL	0	-0.015	0.009	33.869	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	363	GLN	0	-0.022	-0.015	37.345	0.004	0.004	0.000	0.000	0.000	0.000
98	A	364	VAL	0	-0.006	0.000	36.244	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	365	ILE	0	0.000	0.002	38.785	0.001	0.001	0.000	0.000	0.000	0.000
100	A	366	LEU	0	-0.024	-0.008	37.027	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	367	PHE	0	0.011	-0.004	38.804	0.000	0.000	0.000	0.000	0.000	0.000
102	A	368	LEU	0	-0.012	-0.010	38.639	0.001	0.001	0.000	0.000	0.000	0.000
103	A	369	PRO	0	-0.012	0.024	40.322	0.000	0.000	0.000	0.000	0.000	0.000
104	A	370	ASN	0	0.042	-0.007	43.404	0.003	0.003	0.000	0.000	0.000	0.000
105	A	371	PHE	0	-0.057	-0.025	41.984	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	372	VAL	0	0.037	0.009	46.155	0.002	0.002	0.000	0.000	0.000	0.000
107	A	373	LYS	1	0.907	0.960	44.089	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	374	MET	0	0.053	0.029	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	375	LEU	0	0.031	0.014	36.740	0.002	0.002	0.000	0.000	0.000	0.000
110	A	376	GLU	-1	-0.914	-0.945	38.733	0.084	0.084	0.000	0.000	0.000	0.000
111	A	377	SER	0	0.037	0.017	35.339	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	378	ILE	0	0.015	0.013	36.919	0.001	0.001	0.000	0.000	0.000	0.000
113	A	379	THR	0	-0.032	-0.028	38.951	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	380	ASN	0	0.007	-0.006	38.101	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	381	GLU	-1	-0.779	-0.892	34.098	0.087	0.087	0.000	0.000	0.000	0.000
116	A	382	LEU	0	0.004	0.001	38.103	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	383	SER	0	-0.051	0.004	41.234	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	384	LEU	0	0.008	-0.002	37.334	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	385	PHE	0	0.045	0.013	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	386	SER	0	-0.049	-0.025	40.619	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	387	LYS	1	0.843	0.933	43.138	-0.052	-0.052	0.000	0.000	0.000	0.000
122	A	388	THR	0	-0.037	-0.012	39.260	0.001	0.001	0.000	0.000	0.000	0.000
123	A	389	GLN	0	0.016	0.004	41.361	0.000	0.000	0.000	0.000	0.000	0.000
124	A	390	GLY	0	-0.014	0.002	41.194	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	391	GLN	0	-0.008	0.003	42.045	0.000	0.000	0.000	0.000	0.000	0.000
126	A	392	GLN	0	0.021	0.005	42.305	0.001	0.001	0.000	0.000	0.000	0.000
127	A	393	VAL	0	-0.025	-0.008	42.904	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	394	SER	0	0.024	0.003	43.598	0.000	0.000	0.000	0.000	0.000	0.000
129	A	395	SER	0	-0.075	-0.052	45.624	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	396	LEU	0	0.012	-0.008	40.910	0.000	0.000	0.000	0.000	0.000	0.000
131	A	397	LYS	1	0.882	0.934	44.419	0.016	0.016	0.000	0.000	0.000	0.000
132	A	398	ASP	-1	-0.818	-0.879	46.138	0.000	0.000	0.000	0.000	0.000	0.000
133	A	399	LEU	0	-0.054	-0.008	40.155	0.002	0.002	0.000	0.000	0.000	0.000
134	A	400	PRO	0	0.007	0.001	41.455	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	401	THR	0	-0.002	-0.006	43.228	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	402	SER	0	-0.015	0.000	43.021	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	403	PRO	0	-0.027	-0.020	38.064	0.002	0.002	0.000	0.000	0.000	0.000
138	A	404	VAL	0	-0.052	-0.013	35.711	0.003	0.003	0.000	0.000	0.000	0.000
139	A	405	ASP	-1	-0.822	-0.901	34.170	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	406	LEU	0	-0.062	-0.041	28.664	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	407	VAL	0	0.016	0.016	32.031	0.008	0.008	0.000	0.000	0.000	0.000
142	A	408	ILE	0	-0.008	-0.005	29.110	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	409	ASN	0	0.006	-0.007	29.351	0.013	0.013	0.000	0.000	0.000	0.000
144	A	410	CYS	0	0.010	-0.001	29.171	0.000	0.000	0.000	0.000	0.000	0.000
145	A	411	LEU	0	0.044	0.019	31.301	0.008	0.008	0.000	0.000	0.000	0.000
146	A	412	ASP	-1	-0.735	-0.855	30.931	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	413	CYS	0	-0.074	-0.024	30.812	0.008	0.008	0.000	0.000	0.000	0.000
148	A	414	PRO	0	0.017	0.001	27.902	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	415	GLU	-1	-0.778	-0.862	30.436	0.039	0.039	0.000	0.000	0.000	0.000
150	A	416	ASN	0	-0.067	-0.031	33.524	0.003	0.003	0.000	0.000	0.000	0.000
151	A	417	VAL	0	0.083	0.037	34.946	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	418	PHE	0	0.013	0.009	36.124	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	419	LEU	0	-0.048	-0.025	35.535	0.001	0.001	0.000	0.000	0.000	0.000
154	A	420	ARG	1	0.904	0.938	30.697	0.045	0.045	0.000	0.000	0.000	0.000
155	A	421	ASP	-1	-0.891	-0.937	37.304	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	422	GLN	0	-0.071	-0.029	40.688	0.001	0.001	0.000	0.000	0.000	0.000
157	A	423	PRO	0	0.008	-0.008	41.863	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	424	TRP	0	0.031	0.001	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	425	TYR	0	-0.006	-0.006	33.218	0.003	0.003	0.000	0.000	0.000	0.000
160	A	426	LYS	1	0.977	0.983	38.852	0.034	0.034	0.000	0.000	0.000	0.000
161	A	427	ALA	0	-0.010	0.001	40.381	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	428	ALA	0	0.026	0.010	38.403	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	429	VAL	0	0.030	0.013	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	430	ALA	0	-0.024	-0.011	37.091	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	431	TRP	0	-0.005	-0.009	37.080	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	432	ALA	0	0.027	0.002	34.500	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	433	ASN	0	-0.012	-0.008	34.528	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	434	GLN	0	-0.067	-0.027	36.720	0.000	0.000	0.000	0.000	0.000	0.000
169	A	435	ASN	0	0.008	0.014	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	436	ARG	1	0.905	0.937	36.123	0.060	0.060	0.000	0.000	0.000	0.000
171	A	437	ALA	0	0.019	0.040	34.255	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	438	PRO	0	-0.046	-0.013	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	439	VAL	0	0.068	0.022	28.772	0.010	0.010	0.000	0.000	0.000	0.000
174	A	440	LEU	0	-0.008	0.006	24.000	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	441	SER	0	0.035	0.015	25.461	0.016	0.016	0.000	0.000	0.000	0.000
176	A	442	ILE	0	0.003	-0.004	24.506	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	443	ASP	-1	-0.832	-0.894	23.441	0.040	0.040	0.000	0.000	0.000	0.000
178	A	444	PRO	0	0.025	0.021	22.964	0.008	0.008	0.000	0.000	0.000	0.000
179	A	445	PRO	0	-0.033	-0.035	24.464	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	446	VAL	0	-0.002	-0.008	22.284	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	447	HIS	0	0.029	0.027	24.747	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	448	GLU	-1	-0.920	-0.989	27.919	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	449	VAL	0	0.095	0.066	25.504	0.000	0.000	0.000	0.000	0.000	0.000
184	A	450	GLU	-1	-0.874	-0.939	24.263	-0.193	-0.193	0.000	0.000	0.000	0.000
185	A	451	GLN	0	-0.122	-0.067	28.528	0.009	0.009	0.000	0.000	0.000	0.000
186	A	452	GLY	0	-0.004	0.003	31.402	0.009	0.009	0.000	0.000	0.000	0.000
187	A	453	ILE	0	-0.056	-0.028	30.664	0.000	0.000	0.000	0.000	0.000	0.000
188	A	454	ASP	-1	-0.833	-0.887	28.318	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	455	ALA	0	-0.074	-0.027	25.105	0.007	0.007	0.000	0.000	0.000	0.000
190	A	456	LYS	1	0.929	0.975	25.012	0.092	0.092	0.000	0.000	0.000	0.000
191	A	457	TRP	0	-0.014	-0.031	21.591	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	458	SER	0	0.044	0.006	21.169	0.028	0.028	0.000	0.000	0.000	0.000
193	A	459	LEU	0	-0.052	-0.021	19.434	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	460	ALA	0	0.022	0.017	17.308	0.014	0.014	0.000	0.000	0.000	0.000
195	A	461	LEU	0	0.051	0.017	19.197	0.024	0.024	0.000	0.000	0.000	0.000
196	A	462	GLY	0	0.016	0.016	17.728	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	463	LEU	0	-0.033	-0.034	12.814	0.058	0.058	0.000	0.000	0.000	0.000
198	A	464	PRO	0	0.004	0.015	13.541	0.005	0.005	0.000	0.000	0.000	0.000
199	A	465	LEU	0	0.071	0.040	16.627	0.000	0.000	0.000	0.000	0.000	0.000
200	A	466	PRO	0	-0.045	-0.022	17.582	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	467	LEU	0	-0.008	-0.005	18.504	0.006	0.006	0.000	0.000	0.000	0.000
202	A	468	GLY	0	0.045	0.013	18.752	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	469	GLU	-1	-0.935	-0.972	21.109	-0.251	-0.251	0.000	0.000	0.000	0.000
204	A	470	HIS	0	-0.011	-0.009	22.397	0.000	0.000	0.000	0.000	0.000	0.000
205	A	471	ALA	0	-0.043	-0.015	21.202	0.020	0.020	0.000	0.000	0.000	0.000
206	A	472	GLY	0	0.039	0.048	22.282	0.010	0.010	0.000	0.000	0.000	0.000
207	A	473	ARG	1	0.855	0.908	18.867	0.158	0.158	0.000	0.000	0.000	0.000
208	A	474	ILE	0	0.045	0.028	15.722	0.042	0.042	0.000	0.000	0.000	0.000
209	A	475	TYR	0	0.034	0.015	15.983	-0.051	-0.051	0.000	0.000	0.000	0.000
210	A	476	LEU	0	-0.040	-0.009	12.992	0.000	0.000	0.000	0.000	0.000	0.000
211	A	477	CYS	0	0.002	-0.005	16.175	0.028	0.028	0.000	0.000	0.000	0.000
212	A	478	ASP	-1	-0.846	-0.929	16.400	0.443	0.443	0.000	0.000	0.000	0.000
213	A	479	ILE	0	-0.024	-0.023	18.033	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	480	GLY	0	0.046	0.012	19.504	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	481	ILE	0	-0.053	-0.019	18.193	0.009	0.009	0.000	0.000	0.000	0.000
216	A	482	PRO	0	0.049	0.019	17.188	0.082	0.082	0.000	0.000	0.000	0.000
217	A	483	GLN	0	-0.021	-0.029	10.890	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	484	GLN	0	0.024	-0.005	15.442	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	485	VAL	0	0.027	0.034	18.179	-0.049	-0.049	0.000	0.000	0.000	0.000
220	A	486	PHE	0	0.011	-0.008	15.399	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	487	GLN	0	0.002	-0.002	13.412	-0.123	-0.123	0.000	0.000	0.000	0.000
222	A	488	GLU	-1	-0.768	-0.844	17.546	0.257	0.257	0.000	0.000	0.000	0.000
223	A	489	VAL	0	-0.077	-0.037	19.256	-0.062	-0.062	0.000	0.000	0.000	0.000
224	A	490	GLY	0	-0.009	-0.009	18.870	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	491	ILE	0	-0.024	-0.009	13.699	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	492	ASN	0	-0.028	-0.008	9.953	0.217	0.217	0.000	0.000	0.000	0.000
227	A	493	TYR	0	0.102	0.037	10.798	0.184	0.184	0.000	0.000	0.000	0.000
228	A	494	HIS	0	0.002	-0.012	6.574	0.679	0.679	0.000	0.000	0.000	0.000
229	A	495	SER	0	0.033	0.009	8.347	-0.260	-0.260	0.000	0.000	0.000	0.000
230	A	496	PRO	0	0.005	0.010	7.612	0.427	0.427	0.000	0.000	0.000	0.000
231	A	497	PHE	0	0.014	0.003	8.722	-0.204	-0.204	0.000	0.000	0.000	0.000
232	A	498	GLY	0	0.001	0.013	10.048	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	499	CYS	0	-0.049	-0.035	11.093	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	500	LYS	1	0.964	0.994	14.301	-0.146	-0.146	0.000	0.000	0.000	0.000
235	A	501	PHE	0	0.081	0.032	15.419	0.050	0.050	0.000	0.000	0.000	0.000
236	A	502	VAL	0	0.005	-0.001	17.720	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	503	ILE	0	-0.053	-0.014	11.047	0.003	0.003	0.000	0.000	0.000	0.000
238	A	504	PRO	0	-0.017	-0.001	13.341	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	505	LEU	0	-0.055	-0.028	10.382	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	506	HIS	0	-0.014	-0.007	10.196	0.103	0.103	0.000	0.000	0.000	0.000
241	A	507	SER	0	0.021	0.008	10.707	-0.166	-0.166	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:TYR)