FMO DATABASE

FMODB ID: VQ7Y1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2176755.385322
FMO2-HF: Nuclear repulsion	2092046.305655
FMO2-HF: Total energy	-84709.079667
FMO2-MP2: Total energy	-84955.578685

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.
-6.838	-4.022	5.81	-2.129	-6.494	0

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 : 0.035 / q_NPA : -0.005

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	0.935	0.962	3.809	-3.590	-1.957	-0.009	-0.651	-0.973	0.002
4	C	283	PRO	0	0.017	0.014	2.285	-0.620	-0.658	1.697	-0.143	-1.515	0.000
5	C	284	ILE	0	0.041	0.032	3.099	-0.807	0.059	0.106	-0.179	-0.792	-0.001
6	C	285	ILE	0	-0.010	0.005	5.970	0.263	0.263	0.000	0.000	0.000	0.000
7	C	286	GLU	-1	-0.793	-0.885	7.975	0.866	0.866	0.000	0.000	0.000	0.000
8	C	287	LEU	0	-0.014	-0.005	7.345	-0.019	-0.019	0.000	0.000	0.000	0.000
9	C	288	SER	0	-0.033	-0.022	9.994	-0.010	-0.010	0.000	0.000	0.000	0.000
10	C	289	ASN	0	-0.020	-0.007	12.088	0.096	0.096	0.000	0.000	0.000	0.000
11	C	290	THR	0	-0.050	-0.029	12.661	0.019	0.019	0.000	0.000	0.000	0.000
12	C	291	PHE	0	-0.019	-0.024	11.806	-0.002	-0.002	0.000	0.000	0.000	0.000
13	C	292	ASP	-1	-0.859	-0.926	15.939	-0.042	-0.042	0.000	0.000	0.000	0.000
14	C	293	LYS	1	0.944	0.967	17.227	-0.070	-0.070	0.000	0.000	0.000	0.000
15	C	294	ILE	0	-0.031	-0.021	17.124	0.002	0.002	0.000	0.000	0.000	0.000
16	C	295	ALA	0	-0.044	-0.019	20.007	0.001	0.001	0.000	0.000	0.000	0.000
17	C	296	GLU	-1	-0.950	-0.963	21.837	0.010	0.010	0.000	0.000	0.000	0.000
18	C	297	GLY	0	-0.008	0.002	23.849	0.009	0.009	0.000	0.000	0.000	0.000
19	C	298	ASN	0	-0.022	-0.015	22.355	0.000	0.000	0.000	0.000	0.000	0.000
20	C	299	LEU	0	0.000	-0.005	21.963	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	300	GLU	-1	-0.859	-0.921	23.482	-0.018	-0.018	0.000	0.000	0.000	0.000
22	C	301	ALA	0	-0.071	-0.020	18.979	0.014	0.014	0.000	0.000	0.000	0.000
23	C	302	GLU	-1	-0.944	-0.971	16.101	0.105	0.105	0.000	0.000	0.000	0.000
24	C	303	VAL	0	-0.010	-0.005	13.343	0.002	0.002	0.000	0.000	0.000	0.000
25	C	304	PRO	0	0.043	0.034	10.824	0.002	0.002	0.000	0.000	0.000	0.000
26	C	305	HIS	0	-0.035	-0.057	6.837	-0.146	-0.146	0.000	0.000	0.000	0.000
27	C	306	GLN	0	0.095	0.034	9.565	-0.122	-0.122	0.000	0.000	0.000	0.000
28	C	307	ASN	0	-0.046	-0.014	11.907	-0.092	-0.092	0.000	0.000	0.000	0.000
29	C	308	ARG	1	0.827	0.893	2.432	-0.849	-0.205	0.378	-0.231	-0.791	0.002
30	C	309	ALA	0	0.001	-0.012	9.241	-0.054	-0.054	0.000	0.000	0.000	0.000
31	C	310	ASP	-1	-0.734	-0.820	3.992	-1.678	-1.400	0.001	-0.068	-0.210	0.000
32	C	311	GLU	-1	-0.851	-0.946	5.044	-1.702	-1.702	0.000	0.000	0.000	0.000
33	C	312	ILE	0	-0.012	-0.009	2.273	-0.123	-0.690	3.637	-0.857	-2.213	-0.003
34	C	313	GLY	0	0.065	0.031	5.970	0.301	0.301	0.000	0.000	0.000	0.000
35	C	314	ILE	0	-0.070	-0.031	9.175	0.153	0.153	0.000	0.000	0.000	0.000
36	C	315	LEU	0	0.012	0.011	7.941	0.121	0.121	0.000	0.000	0.000	0.000
37	C	316	ALA	0	0.073	0.039	9.744	0.102	0.102	0.000	0.000	0.000	0.000
38	C	317	LYS	1	0.810	0.899	11.498	0.443	0.443	0.000	0.000	0.000	0.000
39	C	318	SER	0	-0.068	-0.046	13.748	0.064	0.064	0.000	0.000	0.000	0.000
40	C	319	ILE	0	0.023	0.024	11.808	0.035	0.035	0.000	0.000	0.000	0.000
41	C	320	GLU	-1	-0.735	-0.814	15.691	-0.043	-0.043	0.000	0.000	0.000	0.000
42	C	321	ARG	1	0.877	0.939	16.308	0.302	0.302	0.000	0.000	0.000	0.000
43	C	322	LEU	0	0.003	0.012	18.585	0.019	0.019	0.000	0.000	0.000	0.000
44	C	323	ARG	1	0.893	0.917	19.172	0.072	0.072	0.000	0.000	0.000	0.000
45	C	324	ARG	1	0.840	0.895	20.835	0.101	0.101	0.000	0.000	0.000	0.000
46	C	325	SER	0	-0.039	-0.027	23.455	0.010	0.010	0.000	0.000	0.000	0.000
47	C	326	LEU	0	-0.006	-0.008	22.153	0.008	0.008	0.000	0.000	0.000	0.000
48	C	327	LYS	1	0.875	0.941	25.349	0.035	0.035	0.000	0.000	0.000	0.000
49	C	328	GLN	0	-0.033	-0.025	27.075	0.007	0.007	0.000	0.000	0.000	0.000
50	C	329	LEU	0	-0.012	-0.019	27.607	0.003	0.003	0.000	0.000	0.000	0.000
51	C	330	ALA	0	-0.082	-0.046	29.070	0.003	0.003	0.000	0.000	0.000	0.000
52	C	331	ASP	-1	-0.908	-0.947	30.954	-0.029	-0.029	0.000	0.000	0.000	0.000
53	C	332	ASP	-1	-0.892	-0.927	33.319	-0.047	-0.047	0.000	0.000	0.000	0.000
54	C	333	ARG	1	0.929	0.967	29.266	0.058	0.058	0.000	0.000	0.000	0.000
55	C	334	THR	0	-0.009	-0.012	35.680	0.001	0.001	0.000	0.000	0.000	0.000
56	C	335	LEU	0	0.000	-0.002	37.994	0.001	0.001	0.000	0.000	0.000	0.000
57	C	336	LEU	0	0.036	0.029	38.408	0.001	0.001	0.000	0.000	0.000	0.000
58	C	337	MET	0	0.036	0.018	40.991	0.002	0.002	0.000	0.000	0.000	0.000
59	C	338	ALA	0	-0.002	0.003	42.979	0.002	0.002	0.000	0.000	0.000	0.000
60	C	339	GLY	0	0.019	0.010	43.867	0.002	0.002	0.000	0.000	0.000	0.000
61	C	340	VAL	0	0.019	0.007	44.873	0.001	0.001	0.000	0.000	0.000	0.000
62	C	341	SER	0	0.011	0.009	47.254	0.002	0.002	0.000	0.000	0.000	0.000
63	C	342	HIS	0	-0.046	-0.039	48.452	0.003	0.003	0.000	0.000	0.000	0.000
64	C	343	ASP	-1	-0.897	-0.953	48.526	-0.035	-0.035	0.000	0.000	0.000	0.000
65	C	344	LEU	0	-0.051	-0.026	50.857	0.001	0.001	0.000	0.000	0.000	0.000
66	C	345	ARG	1	0.945	0.984	49.511	0.025	0.025	0.000	0.000	0.000	0.000
67	C	346	THR	0	0.028	0.019	54.975	0.002	0.002	0.000	0.000	0.000	0.000
68	C	347	PRO	0	-0.079	-0.041	55.800	0.001	0.001	0.000	0.000	0.000	0.000
69	C	348	LEU	0	0.086	0.043	55.327	0.001	0.001	0.000	0.000	0.000	0.000
70	C	349	THR	0	0.003	0.004	58.576	0.001	0.001	0.000	0.000	0.000	0.000
71	C	350	ARG	1	0.902	0.934	59.056	0.024	0.024	0.000	0.000	0.000	0.000
72	C	351	ILE	0	0.003	0.011	60.626	0.001	0.001	0.000	0.000	0.000	0.000
73	C	352	ARG	1	0.835	0.898	60.185	0.016	0.016	0.000	0.000	0.000	0.000
74	C	353	LEU	0	-0.028	-0.019	64.729	0.001	0.001	0.000	0.000	0.000	0.000
75	C	354	ALA	0	-0.015	-0.008	66.915	0.001	0.001	0.000	0.000	0.000	0.000
76	C	355	THR	0	-0.021	-0.027	67.381	0.000	0.000	0.000	0.000	0.000	0.000
77	C	356	GLU	-1	-0.929	-0.953	69.294	-0.011	-0.011	0.000	0.000	0.000	0.000
78	C	357	MET	0	-0.109	-0.039	71.745	0.000	0.000	0.000	0.000	0.000	0.000
79	C	358	MET	0	-0.062	-0.010	71.313	0.000	0.000	0.000	0.000	0.000	0.000
80	C	359	SER	0	-0.058	-0.050	74.715	0.001	0.001	0.000	0.000	0.000	0.000
81	C	360	GLU	-1	-0.877	-0.950	76.852	-0.010	-0.010	0.000	0.000	0.000	0.000
82	C	361	GLN	0	-0.102	-0.050	78.578	0.000	0.000	0.000	0.000	0.000	0.000
83	C	362	ASP	-1	-0.870	-0.913	74.442	-0.014	-0.014	0.000	0.000	0.000	0.000
84	C	363	GLY	0	0.095	0.044	73.749	0.000	0.000	0.000	0.000	0.000	0.000
85	C	364	TYR	0	0.010	-0.009	72.558	0.000	0.000	0.000	0.000	0.000	0.000
86	C	365	LEU	0	-0.010	0.003	70.421	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	366	ALA	0	0.055	0.031	68.843	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	367	GLU	-1	-0.874	-0.925	67.884	-0.012	-0.012	0.000	0.000	0.000	0.000
89	C	368	SER	0	-0.023	-0.019	65.864	0.000	0.000	0.000	0.000	0.000	0.000
90	C	369	ILE	0	0.022	0.016	63.972	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	370	ASN	0	-0.029	-0.030	63.037	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	371	LYS	1	0.872	0.932	62.273	0.013	0.013	0.000	0.000	0.000	0.000
93	C	372	ASP	-1	-0.839	-0.913	60.352	-0.020	-0.020	0.000	0.000	0.000	0.000
94	C	373	ILE	0	-0.057	-0.029	58.553	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	374	GLU	-1	-0.799	-0.876	57.439	-0.015	-0.015	0.000	0.000	0.000	0.000
96	C	375	GLU	-1	-0.947	-0.964	55.650	-0.022	-0.022	0.000	0.000	0.000	0.000
97	C	376	CYS	0	-0.082	-0.052	54.083	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	377	ASN	0	-0.054	-0.032	52.670	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	378	ALA	0	0.042	0.025	52.023	0.000	0.000	0.000	0.000	0.000	0.000
100	C	379	ILE	0	-0.020	-0.007	49.380	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	380	ILE	0	-0.041	-0.029	47.913	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	381	GLU	-1	-0.934	-0.966	47.035	-0.018	-0.018	0.000	0.000	0.000	0.000
103	C	382	GLN	0	0.000	0.002	46.866	0.000	0.000	0.000	0.000	0.000	0.000
104	C	383	PHE	0	0.010	-0.010	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	384	ILE	0	-0.009	-0.010	42.583	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	385	ASP	-1	-0.834	-0.932	41.993	-0.015	-0.015	0.000	0.000	0.000	0.000
107	C	386	TYR	0	-0.023	-0.012	37.373	0.002	0.002	0.000	0.000	0.000	0.000
108	C	387	LEU	0	-0.050	-0.012	37.722	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	388	ARG	1	0.904	0.969	37.249	0.018	0.018	0.000	0.000	0.000	0.000
110	C	389	THR	0	-0.110	-0.054	35.008	0.001	0.001	0.000	0.000	0.000	0.000
111	C	399	ASP	-1	-0.755	-0.911	42.658	0.026	0.026	0.000	0.000	0.000	0.000
112	C	400	LEU	0	-0.049	-0.027	43.683	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	401	ASN	0	0.014	-0.024	45.808	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	402	ALA	0	0.024	0.035	47.352	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	403	VAL	0	-0.003	-0.007	44.952	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	404	LEU	0	-0.032	-0.015	47.915	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	405	GLY	0	0.015	0.009	50.139	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	406	GLU	-1	-0.858	-0.919	48.428	0.008	0.008	0.000	0.000	0.000	0.000
119	C	407	VAL	0	-0.073	-0.046	49.288	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	408	ILE	0	-0.035	0.009	52.347	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	409	ALA	0	-0.005	0.013	55.830	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	417	GLU	-1	-0.921	-0.969	63.106	0.001	0.001	0.000	0.000	0.000	0.000
123	C	418	ILE	0	-0.006	-0.005	57.299	0.000	0.000	0.000	0.000	0.000	0.000
124	C	419	GLU	-1	-0.814	-0.890	60.045	0.007	0.007	0.000	0.000	0.000	0.000
125	C	420	THR	0	-0.024	-0.024	56.989	0.000	0.000	0.000	0.000	0.000	0.000
126	C	421	ALA	0	-0.035	-0.020	56.252	0.001	0.001	0.000	0.000	0.000	0.000
127	C	422	LEU	0	0.025	0.014	52.086	0.001	0.001	0.000	0.000	0.000	0.000
128	C	423	TYR	0	0.037	0.022	49.851	0.001	0.001	0.000	0.000	0.000	0.000
129	C	424	PRO	0	-0.001	0.001	52.290	0.000	0.000	0.000	0.000	0.000	0.000
130	C	425	GLY	0	0.024	0.003	49.798	0.002	0.002	0.000	0.000	0.000	0.000
131	C	426	SER	0	-0.045	0.003	46.366	0.002	0.002	0.000	0.000	0.000	0.000
132	C	427	ILE	0	-0.003	-0.007	42.752	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	428	GLU	-1	-0.790	-0.887	38.125	0.037	0.037	0.000	0.000	0.000	0.000
134	C	429	VAL	0	-0.059	-0.027	36.247	0.001	0.001	0.000	0.000	0.000	0.000
135	C	430	LYS	1	0.867	0.940	32.141	-0.034	-0.034	0.000	0.000	0.000	0.000
136	C	431	MET	0	0.012	0.004	35.414	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	432	HIS	0	0.074	0.047	35.637	0.001	0.001	0.000	0.000	0.000	0.000
138	C	433	PRO	0	0.034	0.007	38.495	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	434	LEU	0	0.025	0.013	41.208	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	435	SER	0	-0.021	-0.010	38.713	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	436	ILE	0	0.040	0.020	39.877	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	437	LYS	1	0.820	0.897	43.143	-0.008	-0.008	0.000	0.000	0.000	0.000
143	C	438	ARG	1	0.879	0.943	40.053	0.013	0.013	0.000	0.000	0.000	0.000
144	C	439	ALA	0	0.005	0.010	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	440	VAL	0	0.053	0.014	45.187	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	441	ALA	0	0.008	0.012	48.416	0.000	0.000	0.000	0.000	0.000	0.000
147	C	442	ASN	0	-0.044	-0.036	47.106	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	443	MET	0	-0.040	-0.016	47.370	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	444	VAL	0	0.049	0.026	50.207	0.000	0.000	0.000	0.000	0.000	0.000
150	C	445	VAL	0	-0.012	0.003	52.124	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	446	ASN	0	-0.066	-0.047	51.522	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	447	ALA	0	-0.026	-0.025	53.622	0.000	0.000	0.000	0.000	0.000	0.000
153	C	448	ALA	0	0.085	0.065	55.806	0.000	0.000	0.000	0.000	0.000	0.000
154	C	449	ARG	1	0.870	0.948	52.561	0.012	0.012	0.000	0.000	0.000	0.000
155	C	450	TYR	0	-0.073	-0.055	55.152	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	451	GLY	0	-0.003	0.003	58.833	0.000	0.000	0.000	0.000	0.000	0.000
157	C	452	ASN	0	-0.120	-0.055	60.291	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	453	GLY	0	0.054	0.019	63.106	0.000	0.000	0.000	0.000	0.000	0.000
159	C	454	TRP	0	-0.128	-0.052	62.544	0.001	0.001	0.000	0.000	0.000	0.000
160	C	455	ILE	0	0.036	0.036	56.536	0.000	0.000	0.000	0.000	0.000	0.000
161	C	456	LYS	1	0.808	0.897	57.310	-0.006	-0.006	0.000	0.000	0.000	0.000
162	C	457	VAL	0	0.009	0.006	52.179	0.000	0.000	0.000	0.000	0.000	0.000
163	C	458	SER	0	-0.030	-0.015	52.796	0.001	0.001	0.000	0.000	0.000	0.000
164	C	459	SER	0	-0.031	-0.033	49.136	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	460	GLY	0	0.003	-0.005	48.921	0.000	0.000	0.000	0.000	0.000	0.000
166	C	461	THR	0	-0.035	-0.034	45.349	0.001	0.001	0.000	0.000	0.000	0.000
167	C	462	GLU	-1	-0.919	-0.967	44.879	0.030	0.030	0.000	0.000	0.000	0.000
168	C	463	PRO	0	-0.035	0.034	40.107	0.003	0.003	0.000	0.000	0.000	0.000
169	C	464	ASN	0	0.022	-0.007	37.847	0.001	0.001	0.000	0.000	0.000	0.000
170	C	465	ARG	1	0.787	0.886	39.271	-0.041	-0.041	0.000	0.000	0.000	0.000
171	C	466	ALA	0	0.054	-0.005	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	467	TRP	0	-0.054	-0.005	43.094	0.000	0.000	0.000	0.000	0.000	0.000
173	C	468	PHE	0	0.010	0.004	43.104	0.000	0.000	0.000	0.000	0.000	0.000
174	C	469	GLN	0	0.039	0.022	47.363	0.000	0.000	0.000	0.000	0.000	0.000
175	C	470	VAL	0	-0.005	0.003	50.063	0.000	0.000	0.000	0.000	0.000	0.000
176	C	471	GLU	-1	-0.889	-0.933	52.642	0.007	0.007	0.000	0.000	0.000	0.000
177	C	472	ASP	-1	-0.737	-0.886	55.462	0.000	0.000	0.000	0.000	0.000	0.000
178	C	473	ASP	-1	-0.894	-0.944	58.194	0.001	0.001	0.000	0.000	0.000	0.000
179	C	474	GLY	0	0.026	0.028	59.767	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	475	PRO	0	-0.094	-0.040	58.676	0.001	0.001	0.000	0.000	0.000	0.000
181	C	499	SER	0	-0.025	-0.030	47.725	0.001	0.001	0.000	0.000	0.000	0.000
182	C	500	GLY	0	0.116	0.056	49.371	0.000	0.000	0.000	0.000	0.000	0.000
183	C	501	THR	0	0.027	0.018	49.344	0.000	0.000	0.000	0.000	0.000	0.000
184	C	502	GLY	0	0.039	0.018	47.693	0.001	0.001	0.000	0.000	0.000	0.000
185	C	503	LEU	0	-0.006	0.004	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	504	GLY	0	0.075	0.033	44.561	0.000	0.000	0.000	0.000	0.000	0.000
187	C	505	LEU	0	-0.010	-0.011	45.343	0.001	0.001	0.000	0.000	0.000	0.000
188	C	506	ALA	0	0.004	0.013	41.264	0.001	0.001	0.000	0.000	0.000	0.000
189	C	507	ILE	0	-0.026	-0.001	40.618	0.000	0.000	0.000	0.000	0.000	0.000
190	C	508	VAL	0	0.001	-0.005	40.967	0.002	0.002	0.000	0.000	0.000	0.000
191	C	509	GLN	0	-0.038	-0.029	37.739	0.003	0.003	0.000	0.000	0.000	0.000
192	C	510	ARG	1	0.904	0.945	33.405	0.026	0.026	0.000	0.000	0.000	0.000
193	C	511	ILE	0	-0.039	-0.020	36.379	0.002	0.002	0.000	0.000	0.000	0.000
194	C	512	VAL	0	-0.015	-0.013	37.565	0.004	0.004	0.000	0.000	0.000	0.000
195	C	513	ASP	-1	-0.841	-0.902	34.082	-0.007	-0.007	0.000	0.000	0.000	0.000
196	C	514	ASN	0	-0.047	-0.007	32.832	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	515	HIS	0	-0.103	-0.057	32.712	0.005	0.005	0.000	0.000	0.000	0.000
198	C	516	ASN	0	-0.046	-0.021	29.523	0.001	0.001	0.000	0.000	0.000	0.000
199	C	517	GLY	0	0.036	0.029	33.477	0.005	0.005	0.000	0.000	0.000	0.000
200	C	518	MET	0	-0.029	-0.015	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	519	LEU	0	0.006	0.000	39.476	0.001	0.001	0.000	0.000	0.000	0.000
202	C	520	GLU	-1	-0.800	-0.863	42.585	0.012	0.012	0.000	0.000	0.000	0.000
203	C	521	LEU	0	0.016	0.003	45.704	0.000	0.000	0.000	0.000	0.000	0.000
204	C	522	GLY	0	0.033	0.005	48.786	0.001	0.001	0.000	0.000	0.000	0.000
205	C	523	THR	0	0.000	0.007	52.103	0.001	0.001	0.000	0.000	0.000	0.000
206	C	524	SER	0	-0.016	-0.023	51.666	0.001	0.001	0.000	0.000	0.000	0.000
207	C	525	GLH	0	-0.074	-0.066	49.733	0.002	0.002	0.000	0.000	0.000	0.000
208	C	526	ARG	1	0.821	0.903	54.777	-0.009	-0.009	0.000	0.000	0.000	0.000
209	C	527	GLY	0	0.008	0.033	58.190	0.000	0.000	0.000	0.000	0.000	0.000
210	C	528	GLY	0	0.077	0.045	58.484	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	529	LEU	0	-0.020	-0.028	52.165	0.001	0.001	0.000	0.000	0.000	0.000
212	C	530	SER	0	0.014	0.016	51.748	0.001	0.001	0.000	0.000	0.000	0.000
213	C	531	ILE	0	-0.021	-0.017	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	532	ARG	1	0.817	0.910	46.307	-0.012	-0.012	0.000	0.000	0.000	0.000
215	C	533	ALA	0	-0.002	0.002	43.004	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	534	TRP	0	-0.061	-0.038	40.775	0.004	0.004	0.000	0.000	0.000	0.000
217	C	535	LEU	0	0.018	0.000	36.928	-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)