FMO DATABASE

FMODB ID: YVLR2

Calculation Name: 4CTI-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CTI

Chain ID: C

ChEMBL ID:

UniProt ID: P0AEJ4

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2175863.950625
FMO2-HF: Nuclear repulsion	2091156.035804
FMO2-HF: Total energy	-84707.914821
FMO2-MP2: Total energy	-84954.441982

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(C:280:ILE)

Summations of interaction energy for fragment #1(C:280:ILE)

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.
-7.173	-4.852	6.302	-1.975	-6.647	-0.001

Interaction energy analysis for fragmet #1(C:280:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.002

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	C	282	ARG	1	0.988	0.990	3.809	-3.769	-2.135	-0.010	-0.658	-0.966	0.003
4	C	283	PRO	0	0.036	0.015	2.299	-0.292	-0.735	1.934	0.169	-1.661	-0.001
5	C	284	ILE	0	0.047	0.037	3.048	-0.841	0.029	0.087	-0.176	-0.781	-0.001
6	C	285	ILE	0	-0.029	-0.008	5.855	0.318	0.318	0.000	0.000	0.000	0.000
7	C	286	GLU	-1	-0.905	-0.951	7.976	0.742	0.742	0.000	0.000	0.000	0.000
8	C	287	LEU	0	-0.015	-0.015	6.927	-0.030	-0.030	0.000	0.000	0.000	0.000
9	C	288	SER	0	-0.029	-0.023	9.859	-0.009	-0.009	0.000	0.000	0.000	0.000
10	C	289	ASN	0	0.019	0.005	11.978	0.117	0.117	0.000	0.000	0.000	0.000
11	C	290	THR	0	-0.021	-0.008	12.710	0.023	0.023	0.000	0.000	0.000	0.000
12	C	291	PHE	0	-0.030	-0.031	11.896	0.000	0.000	0.000	0.000	0.000	0.000
13	C	292	ASP	-1	-0.885	-0.932	15.844	-0.075	-0.075	0.000	0.000	0.000	0.000
14	C	293	LYS	1	0.922	0.957	17.193	-0.075	-0.075	0.000	0.000	0.000	0.000
15	C	294	ILE	0	-0.035	-0.023	17.336	0.003	0.003	0.000	0.000	0.000	0.000
16	C	295	ALA	0	-0.041	-0.018	19.911	0.002	0.002	0.000	0.000	0.000	0.000
17	C	296	GLU	-1	-0.949	-0.962	21.738	0.000	0.000	0.000	0.000	0.000	0.000
18	C	297	GLY	0	-0.007	0.004	23.771	0.011	0.011	0.000	0.000	0.000	0.000
19	C	298	ASN	0	-0.003	-0.007	22.002	0.003	0.003	0.000	0.000	0.000	0.000
20	C	299	LEU	0	-0.025	-0.010	21.905	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	300	GLU	-1	-0.868	-0.918	23.447	-0.010	-0.010	0.000	0.000	0.000	0.000
22	C	301	ALA	0	-0.073	-0.026	18.874	0.015	0.015	0.000	0.000	0.000	0.000
23	C	302	GLU	-1	-0.933	-0.966	15.939	0.132	0.132	0.000	0.000	0.000	0.000
24	C	303	VAL	0	-0.014	-0.004	13.343	0.001	0.001	0.000	0.000	0.000	0.000
25	C	304	PRO	0	0.057	0.040	10.736	0.000	0.000	0.000	0.000	0.000	0.000
26	C	305	HIS	0	-0.011	-0.027	6.944	-0.104	-0.104	0.000	0.000	0.000	0.000
27	C	306	GLN	0	0.065	0.028	9.607	-0.138	-0.138	0.000	0.000	0.000	0.000
28	C	307	ASN	0	-0.067	-0.037	11.910	-0.089	-0.089	0.000	0.000	0.000	0.000
29	C	308	ARG	1	0.836	0.880	2.287	-1.288	-0.680	0.586	-0.285	-0.908	0.003
30	C	309	ALA	0	-0.021	-0.016	9.343	-0.068	-0.068	0.000	0.000	0.000	0.000
31	C	310	ASP	-1	-0.722	-0.810	3.903	-1.590	-1.302	0.001	-0.067	-0.222	0.000
32	C	311	GLU	-1	-0.877	-0.958	5.206	-1.806	-1.806	0.000	0.000	0.000	0.000
33	C	312	ILE	0	0.000	-0.004	2.030	-0.058	-0.694	3.704	-0.958	-2.109	-0.005
34	C	313	GLY	0	0.044	0.037	6.162	0.313	0.313	0.000	0.000	0.000	0.000
35	C	314	ILE	0	-0.053	-0.027	9.194	0.153	0.153	0.000	0.000	0.000	0.000
36	C	315	LEU	0	0.017	0.014	8.148	0.124	0.124	0.000	0.000	0.000	0.000
37	C	316	ALA	0	0.069	0.036	9.763	0.108	0.108	0.000	0.000	0.000	0.000
38	C	317	LYS	1	0.886	0.943	11.482	0.403	0.403	0.000	0.000	0.000	0.000
39	C	318	SER	0	-0.086	-0.051	13.747	0.063	0.063	0.000	0.000	0.000	0.000
40	C	319	ILE	0	0.017	0.020	11.764	0.038	0.038	0.000	0.000	0.000	0.000
41	C	320	GLU	-1	-0.795	-0.870	15.645	-0.043	-0.043	0.000	0.000	0.000	0.000
42	C	321	ARG	1	0.891	0.938	17.246	0.301	0.301	0.000	0.000	0.000	0.000
43	C	322	LEU	0	0.008	0.007	18.901	0.020	0.020	0.000	0.000	0.000	0.000
44	C	323	ARG	1	0.862	0.903	19.180	0.075	0.075	0.000	0.000	0.000	0.000
45	C	324	ARG	1	0.932	0.962	20.562	0.103	0.103	0.000	0.000	0.000	0.000
46	C	325	SER	0	-0.030	-0.012	23.558	0.011	0.011	0.000	0.000	0.000	0.000
47	C	326	LEU	0	-0.012	-0.011	22.207	0.009	0.009	0.000	0.000	0.000	0.000
48	C	327	LYS	1	0.888	0.928	25.306	0.036	0.036	0.000	0.000	0.000	0.000
49	C	328	GLN	0	-0.018	-0.004	27.031	0.008	0.008	0.000	0.000	0.000	0.000
50	C	329	LEU	0	-0.022	-0.022	27.714	0.003	0.003	0.000	0.000	0.000	0.000
51	C	330	ALA	0	-0.090	-0.046	29.004	0.003	0.003	0.000	0.000	0.000	0.000
52	C	331	ASP	-1	-0.902	-0.941	30.895	-0.031	-0.031	0.000	0.000	0.000	0.000
53	C	332	ASP	-1	-0.902	-0.941	33.273	-0.048	-0.048	0.000	0.000	0.000	0.000
54	C	333	ARG	1	0.935	0.966	28.831	0.066	0.066	0.000	0.000	0.000	0.000
55	C	334	THR	0	-0.009	-0.009	35.616	0.001	0.001	0.000	0.000	0.000	0.000
56	C	335	LEU	0	-0.001	-0.008	37.735	0.001	0.001	0.000	0.000	0.000	0.000
57	C	336	LEU	0	0.034	0.026	38.212	0.001	0.001	0.000	0.000	0.000	0.000
58	C	337	MET	0	0.031	0.019	41.057	0.002	0.002	0.000	0.000	0.000	0.000
59	C	338	ALA	0	-0.002	0.002	42.918	0.002	0.002	0.000	0.000	0.000	0.000
60	C	339	GLY	0	0.010	0.008	43.838	0.002	0.002	0.000	0.000	0.000	0.000
61	C	340	VAL	0	0.015	0.007	44.923	0.001	0.001	0.000	0.000	0.000	0.000
62	C	341	SER	0	0.000	-0.003	47.316	0.002	0.002	0.000	0.000	0.000	0.000
63	C	342	HIS	0	-0.054	-0.034	48.407	0.003	0.003	0.000	0.000	0.000	0.000
64	C	343	ASP	-1	-0.890	-0.953	48.873	-0.036	-0.036	0.000	0.000	0.000	0.000
65	C	344	LEU	0	-0.059	-0.031	51.117	0.001	0.001	0.000	0.000	0.000	0.000
66	C	345	ARG	1	0.990	1.008	49.772	0.026	0.026	0.000	0.000	0.000	0.000
67	C	346	THR	0	0.023	0.042	54.924	0.002	0.002	0.000	0.000	0.000	0.000
68	C	347	PRO	0	-0.084	-0.046	55.860	0.001	0.001	0.000	0.000	0.000	0.000
69	C	348	LEU	0	0.093	0.044	55.512	0.001	0.001	0.000	0.000	0.000	0.000
70	C	349	THR	0	-0.012	-0.028	58.434	0.001	0.001	0.000	0.000	0.000	0.000
71	C	350	ARG	1	0.912	0.941	59.185	0.026	0.026	0.000	0.000	0.000	0.000
72	C	351	ILE	0	0.005	0.014	60.806	0.001	0.001	0.000	0.000	0.000	0.000
73	C	352	ARG	1	0.925	0.965	60.360	0.017	0.017	0.000	0.000	0.000	0.000
74	C	353	LEU	0	-0.040	-0.016	64.664	0.001	0.001	0.000	0.000	0.000	0.000
75	C	354	ALA	0	-0.010	-0.007	66.943	0.001	0.001	0.000	0.000	0.000	0.000
76	C	355	THR	0	-0.043	-0.047	66.982	0.000	0.000	0.000	0.000	0.000	0.000
77	C	356	GLU	-1	-0.918	-0.952	69.468	-0.012	-0.012	0.000	0.000	0.000	0.000
78	C	357	MET	0	-0.110	-0.033	71.680	0.000	0.000	0.000	0.000	0.000	0.000
79	C	358	MET	0	-0.059	-0.007	71.300	0.000	0.000	0.000	0.000	0.000	0.000
80	C	359	SER	0	-0.003	-0.003	74.755	0.001	0.001	0.000	0.000	0.000	0.000
81	C	360	GLU	-1	-0.888	-0.952	76.843	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	361	GLN	0	-0.090	-0.048	78.522	0.000	0.000	0.000	0.000	0.000	0.000
83	C	362	ASP	-1	-0.915	-0.954	74.296	-0.016	-0.016	0.000	0.000	0.000	0.000
84	C	363	GLY	0	0.076	0.033	73.768	0.000	0.000	0.000	0.000	0.000	0.000
85	C	364	TYR	0	0.013	-0.005	72.476	0.000	0.000	0.000	0.000	0.000	0.000
86	C	365	LEU	0	-0.006	0.004	70.391	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	366	ALA	0	0.041	0.024	68.860	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	367	GLU	-1	-0.961	-0.977	67.815	-0.013	-0.013	0.000	0.000	0.000	0.000
89	C	368	SER	0	-0.025	-0.028	66.257	0.000	0.000	0.000	0.000	0.000	0.000
90	C	369	ILE	0	0.030	0.019	63.969	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	370	ASN	0	-0.001	-0.012	63.012	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	371	LYS	1	0.932	0.964	62.194	0.015	0.015	0.000	0.000	0.000	0.000
93	C	372	ASP	-1	-0.846	-0.912	60.310	-0.022	-0.022	0.000	0.000	0.000	0.000
94	C	373	ILE	0	-0.083	-0.043	58.513	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	374	GLU	-1	-0.884	-0.945	57.361	-0.017	-0.017	0.000	0.000	0.000	0.000
96	C	375	GLU	-1	-0.937	-0.959	55.619	-0.024	-0.024	0.000	0.000	0.000	0.000
97	C	376	CYS	0	-0.076	-0.045	54.052	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	377	ASN	0	-0.033	-0.020	52.589	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	378	ALA	0	0.044	0.029	51.945	0.000	0.000	0.000	0.000	0.000	0.000
100	C	379	ILE	0	-0.021	-0.007	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	380	ILE	0	-0.040	-0.031	47.740	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	381	GLU	-1	-0.935	-0.972	46.957	-0.019	-0.019	0.000	0.000	0.000	0.000
103	C	382	GLN	0	0.002	0.006	46.707	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	383	PHE	0	0.002	-0.014	40.619	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	384	ILE	0	-0.015	-0.012	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	385	ASP	-1	-0.876	-0.941	41.918	-0.018	-0.018	0.000	0.000	0.000	0.000
107	C	386	TYR	0	0.004	-0.008	37.046	0.002	0.002	0.000	0.000	0.000	0.000
108	C	387	LEU	0	-0.048	0.006	37.432	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	388	ARG	1	0.902	0.967	37.174	0.019	0.019	0.000	0.000	0.000	0.000
110	C	389	THR	0	-0.121	-0.081	34.486	0.002	0.002	0.000	0.000	0.000	0.000
111	C	399	ASP	-1	-0.806	-0.931	42.573	0.028	0.028	0.000	0.000	0.000	0.000
112	C	400	LEU	0	-0.025	-0.022	43.712	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	401	ASN	0	0.023	-0.020	45.802	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	402	ALA	0	0.034	0.044	47.351	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	403	VAL	0	0.013	-0.002	45.047	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	404	LEU	0	-0.034	-0.015	47.900	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	405	GLY	0	0.014	0.005	50.129	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	406	GLU	-1	-0.985	-0.999	49.265	0.010	0.010	0.000	0.000	0.000	0.000
119	C	407	VAL	0	-0.077	-0.047	49.260	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	408	ILE	0	-0.035	0.013	52.282	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	409	ALA	0	-0.012	0.007	55.763	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	417	GLU	-1	-0.921	-0.966	62.900	0.001	0.001	0.000	0.000	0.000	0.000
123	C	418	ILE	0	-0.007	-0.004	57.328	0.000	0.000	0.000	0.000	0.000	0.000
124	C	419	GLU	-1	-0.807	-0.896	59.980	0.006	0.006	0.000	0.000	0.000	0.000
125	C	420	THR	0	-0.023	-0.018	56.827	0.000	0.000	0.000	0.000	0.000	0.000
126	C	421	ALA	0	-0.035	-0.020	56.246	0.001	0.001	0.000	0.000	0.000	0.000
127	C	422	LEU	0	0.018	0.008	52.059	0.001	0.001	0.000	0.000	0.000	0.000
128	C	423	TYR	0	0.033	0.021	49.930	0.001	0.001	0.000	0.000	0.000	0.000
129	C	424	PRO	0	-0.006	0.000	52.290	0.000	0.000	0.000	0.000	0.000	0.000
130	C	425	GLY	0	0.041	0.017	49.670	0.002	0.002	0.000	0.000	0.000	0.000
131	C	426	SER	0	-0.043	-0.003	46.390	0.002	0.002	0.000	0.000	0.000	0.000
132	C	427	ILE	0	-0.011	-0.008	43.040	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	428	GLU	-1	-0.797	-0.902	38.259	0.037	0.037	0.000	0.000	0.000	0.000
134	C	429	VAL	0	-0.049	-0.020	36.353	0.001	0.001	0.000	0.000	0.000	0.000
135	C	430	LYS	1	0.894	0.956	32.236	-0.035	-0.035	0.000	0.000	0.000	0.000
136	C	431	MET	0	0.010	0.000	35.408	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	432	HIS	0	0.067	0.032	35.233	0.002	0.002	0.000	0.000	0.000	0.000
138	C	433	PRO	0	0.036	0.008	38.438	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	434	LEU	0	0.018	0.006	40.934	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	435	SER	0	-0.015	0.002	38.502	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	436	ILE	0	0.054	0.027	39.960	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	437	LYS	1	0.929	0.968	43.072	-0.007	-0.007	0.000	0.000	0.000	0.000
143	C	438	ARG	1	0.876	0.948	40.075	0.015	0.015	0.000	0.000	0.000	0.000
144	C	439	ALA	0	0.025	0.013	43.069	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	440	VAL	0	0.043	0.013	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	441	ALA	0	0.012	0.014	48.336	0.000	0.000	0.000	0.000	0.000	0.000
147	C	442	ASN	0	-0.030	-0.031	46.203	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	443	MET	0	-0.026	-0.009	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	444	VAL	0	0.056	0.032	50.115	0.000	0.000	0.000	0.000	0.000	0.000
150	C	445	VAL	0	-0.020	-0.001	52.001	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	446	ASN	0	-0.065	-0.050	51.481	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	447	ALA	0	-0.010	-0.015	53.524	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	448	ALA	0	0.061	0.053	55.709	0.000	0.000	0.000	0.000	0.000	0.000
154	C	449	ARG	1	0.866	0.947	52.291	0.014	0.014	0.000	0.000	0.000	0.000
155	C	450	TYR	0	-0.066	-0.056	54.734	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	451	GLY	0	0.015	0.017	58.728	0.000	0.000	0.000	0.000	0.000	0.000
157	C	452	ASN	0	-0.090	-0.042	60.189	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	453	GLY	0	0.050	0.012	62.991	0.000	0.000	0.000	0.000	0.000	0.000
159	C	454	TRP	0	-0.123	-0.052	62.331	0.001	0.001	0.000	0.000	0.000	0.000
160	C	455	ILE	0	0.042	0.031	56.381	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	456	LYS	1	0.797	0.894	57.260	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	457	VAL	0	0.008	0.004	52.106	0.000	0.000	0.000	0.000	0.000	0.000
163	C	458	SER	0	-0.053	-0.025	52.782	0.001	0.001	0.000	0.000	0.000	0.000
164	C	459	SER	0	-0.018	-0.023	49.268	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	460	GLY	0	0.001	-0.011	48.905	0.000	0.000	0.000	0.000	0.000	0.000
166	C	461	THR	0	-0.032	-0.032	45.456	0.001	0.001	0.000	0.000	0.000	0.000
167	C	462	GLU	-1	-0.915	-0.956	44.834	0.029	0.029	0.000	0.000	0.000	0.000
168	C	463	PRO	0	-0.076	0.043	39.945	0.003	0.003	0.000	0.000	0.000	0.000
169	C	464	ASN	0	0.060	-0.015	38.120	0.002	0.002	0.000	0.000	0.000	0.000
170	C	465	ARG	1	0.791	0.884	39.201	-0.042	-0.042	0.000	0.000	0.000	0.000
171	C	466	ALA	0	0.046	-0.018	41.052	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	467	TRP	0	-0.060	0.000	43.095	0.000	0.000	0.000	0.000	0.000	0.000
173	C	468	PHE	0	0.008	0.005	43.488	0.001	0.001	0.000	0.000	0.000	0.000
174	C	469	GLN	0	0.063	0.033	47.356	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	470	VAL	0	-0.010	0.004	50.057	0.001	0.001	0.000	0.000	0.000	0.000
176	C	471	GLU	-1	-0.895	-0.935	52.550	0.005	0.005	0.000	0.000	0.000	0.000
177	C	472	ASP	-1	-0.743	-0.883	55.365	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	473	ASP	-1	-0.894	-0.939	58.094	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	474	GLY	0	0.004	0.018	59.663	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	475	PRO	0	-0.096	-0.041	58.503	0.001	0.001	0.000	0.000	0.000	0.000
181	C	499	SER	0	-0.010	-0.020	47.716	0.001	0.001	0.000	0.000	0.000	0.000
182	C	500	GLY	0	0.104	0.047	49.266	0.000	0.000	0.000	0.000	0.000	0.000
183	C	501	THR	0	0.015	0.013	49.244	0.000	0.000	0.000	0.000	0.000	0.000
184	C	502	GLY	0	0.054	0.027	47.585	0.001	0.001	0.000	0.000	0.000	0.000
185	C	503	LEU	0	0.001	0.006	43.359	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	504	GLY	0	0.053	0.027	44.461	0.000	0.000	0.000	0.000	0.000	0.000
187	C	505	LEU	0	0.007	-0.002	45.246	0.001	0.001	0.000	0.000	0.000	0.000
188	C	506	ALA	0	0.005	0.014	41.175	0.001	0.001	0.000	0.000	0.000	0.000
189	C	507	ILE	0	-0.024	-0.002	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	508	VAL	0	0.002	-0.003	40.875	0.002	0.002	0.000	0.000	0.000	0.000
191	C	509	GLN	0	-0.029	-0.015	38.036	0.002	0.002	0.000	0.000	0.000	0.000
192	C	510	ARG	1	0.902	0.944	33.240	0.030	0.030	0.000	0.000	0.000	0.000
193	C	511	ILE	0	-0.047	-0.019	36.287	0.002	0.002	0.000	0.000	0.000	0.000
194	C	512	VAL	0	-0.021	-0.011	37.480	0.004	0.004	0.000	0.000	0.000	0.000
195	C	513	ASP	-1	-0.839	-0.915	34.037	-0.010	-0.010	0.000	0.000	0.000	0.000
196	C	514	ASN	0	-0.055	-0.009	32.744	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	515	HIS	0	-0.106	-0.063	32.632	0.005	0.005	0.000	0.000	0.000	0.000
198	C	516	ASN	0	-0.048	-0.020	29.929	0.001	0.001	0.000	0.000	0.000	0.000
199	C	517	GLY	0	0.031	0.028	33.470	0.005	0.005	0.000	0.000	0.000	0.000
200	C	518	MET	0	-0.025	-0.012	36.757	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	519	LEU	0	0.009	-0.001	39.416	0.002	0.002	0.000	0.000	0.000	0.000
202	C	520	GLU	-1	-0.838	-0.893	42.479	0.010	0.010	0.000	0.000	0.000	0.000
203	C	521	LEU	0	0.006	-0.003	45.595	0.000	0.000	0.000	0.000	0.000	0.000
204	C	522	GLY	0	0.009	-0.006	48.674	0.001	0.001	0.000	0.000	0.000	0.000
205	C	523	THR	0	0.009	0.014	51.990	0.001	0.001	0.000	0.000	0.000	0.000
206	C	524	SER	0	-0.010	-0.023	51.144	0.001	0.001	0.000	0.000	0.000	0.000
207	C	525	GLH	0	-0.083	-0.068	49.565	0.002	0.002	0.000	0.000	0.000	0.000
208	C	526	ARG	1	0.829	0.910	54.657	-0.007	-0.007	0.000	0.000	0.000	0.000
209	C	527	GLY	0	-0.002	0.024	57.848	0.000	0.000	0.000	0.000	0.000	0.000
210	C	528	GLY	0	0.078	0.045	58.281	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	529	LEU	0	-0.013	-0.018	52.304	0.001	0.001	0.000	0.000	0.000	0.000
212	C	530	SER	0	0.006	0.009	51.499	0.001	0.001	0.000	0.000	0.000	0.000
213	C	531	ILE	0	-0.009	-0.013	47.252	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	532	ARG	1	0.850	0.922	46.346	-0.010	-0.010	0.000	0.000	0.000	0.000
215	C	533	ALA	0	0.003	0.002	42.876	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	534	TRP	0	-0.040	-0.020	40.620	0.004	0.004	0.000	0.000	0.000	0.000
217	C	535	LEU	0	0.005	-0.007	37.031	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:280:ILE)