FMO DATABASE

FMODB ID: 1NZ9Z

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	OptAll
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	-2181777.426177
FMO2-HF: Nuclear repulsion	2097067.222574
FMO2-HF: Total energy	-84710.203603
FMO2-MP2: Total energy	-84956.562545

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.
-6.505	-2.666	3.442	-1.812	-5.47	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 : 0.041 / 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	0.865	0.919	3.890	-3.262	-1.665	-0.003	-0.655	-0.939	0.002
4	C	283	PRO	0	0.035	0.008	2.637	-1.162	-0.407	0.486	-0.180	-1.061	-0.001
5	C	284	ILE	0	0.026	0.027	2.811	-0.726	0.121	0.231	-0.190	-0.889	-0.001
6	C	285	ILE	0	-0.001	0.023	6.238	0.237	0.237	0.000	0.000	0.000	0.000
7	C	286	GLU	-1	-0.726	-0.834	7.794	0.641	0.641	0.000	0.000	0.000	0.000
8	C	287	LEU	0	-0.018	0.001	7.757	-0.001	-0.001	0.000	0.000	0.000	0.000
9	C	288	SER	0	-0.024	-0.020	9.832	0.021	0.021	0.000	0.000	0.000	0.000
10	C	289	ASN	0	-0.039	-0.031	12.256	0.084	0.084	0.000	0.000	0.000	0.000
11	C	290	THR	0	-0.024	-0.020	13.022	0.037	0.037	0.000	0.000	0.000	0.000
12	C	291	PHE	0	-0.017	-0.026	12.026	0.000	0.000	0.000	0.000	0.000	0.000
13	C	292	ASP	-1	-0.854	-0.910	16.199	-0.031	-0.031	0.000	0.000	0.000	0.000
14	C	293	LYS	1	0.905	0.953	17.419	-0.023	-0.023	0.000	0.000	0.000	0.000
15	C	294	ILE	0	-0.033	-0.020	17.258	0.002	0.002	0.000	0.000	0.000	0.000
16	C	295	ALA	0	-0.037	-0.016	20.350	0.002	0.002	0.000	0.000	0.000	0.000
17	C	296	GLU	-1	-0.950	-0.979	21.981	0.007	0.007	0.000	0.000	0.000	0.000
18	C	297	GLY	0	0.007	0.013	23.965	0.009	0.009	0.000	0.000	0.000	0.000
19	C	298	ASN	0	-0.024	-0.006	22.790	0.001	0.001	0.000	0.000	0.000	0.000
20	C	299	LEU	0	-0.011	-0.024	22.314	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	300	GLU	-1	-0.837	-0.913	23.242	-0.040	-0.040	0.000	0.000	0.000	0.000
22	C	301	ALA	0	-0.069	-0.019	19.442	0.008	0.008	0.000	0.000	0.000	0.000
23	C	302	GLU	-1	-0.948	-0.976	16.160	0.038	0.038	0.000	0.000	0.000	0.000
24	C	303	VAL	0	-0.010	-0.004	13.493	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	304	PRO	0	0.050	0.032	11.052	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	305	HIS	0	-0.046	-0.060	6.868	-0.200	-0.200	0.000	0.000	0.000	0.000
27	C	306	GLN	0	0.071	0.022	9.733	-0.087	-0.087	0.000	0.000	0.000	0.000
28	C	307	ASN	0	-0.045	-0.005	12.417	-0.076	-0.076	0.000	0.000	0.000	0.000
29	C	308	ARG	1	0.826	0.900	2.860	-0.176	0.363	0.065	-0.128	-0.476	0.001
30	C	309	ALA	0	0.002	-0.015	8.908	-0.017	-0.017	0.000	0.000	0.000	0.000
31	C	310	ASP	-1	-0.723	-0.811	4.252	-1.549	-1.362	-0.001	-0.024	-0.162	0.000
32	C	311	GLU	-1	-0.852	-0.944	5.234	-1.592	-1.592	0.000	0.000	0.000	0.000
33	C	312	ILE	0	-0.010	-0.002	2.318	-0.389	-0.475	2.664	-0.635	-1.943	-0.001
34	C	313	GLY	0	0.057	0.017	6.188	0.287	0.287	0.000	0.000	0.000	0.000
35	C	314	ILE	0	-0.037	-0.012	9.250	0.158	0.158	0.000	0.000	0.000	0.000
36	C	315	LEU	0	0.012	0.019	8.176	0.112	0.112	0.000	0.000	0.000	0.000
37	C	316	ALA	0	0.065	0.037	9.892	0.106	0.106	0.000	0.000	0.000	0.000
38	C	317	LYS	1	0.789	0.871	11.653	0.466	0.466	0.000	0.000	0.000	0.000
39	C	318	SER	0	-0.070	-0.055	13.852	0.064	0.064	0.000	0.000	0.000	0.000
40	C	319	ILE	0	0.022	0.023	11.901	0.032	0.032	0.000	0.000	0.000	0.000
41	C	320	GLU	-1	-0.727	-0.812	15.820	-0.073	-0.073	0.000	0.000	0.000	0.000
42	C	321	ARG	1	0.863	0.936	16.285	0.306	0.306	0.000	0.000	0.000	0.000
43	C	322	LEU	0	0.004	0.022	18.534	0.019	0.019	0.000	0.000	0.000	0.000
44	C	323	ARG	1	0.875	0.915	19.234	0.096	0.096	0.000	0.000	0.000	0.000
45	C	324	ARG	1	0.853	0.899	21.164	0.121	0.121	0.000	0.000	0.000	0.000
46	C	325	SER	0	-0.037	-0.028	23.559	0.012	0.012	0.000	0.000	0.000	0.000
47	C	326	LEU	0	-0.014	-0.018	22.349	0.009	0.009	0.000	0.000	0.000	0.000
48	C	327	LYS	1	0.851	0.929	25.571	0.048	0.048	0.000	0.000	0.000	0.000
49	C	328	GLN	0	-0.015	-0.007	27.355	0.007	0.007	0.000	0.000	0.000	0.000
50	C	329	LEU	0	-0.017	-0.009	27.876	0.005	0.005	0.000	0.000	0.000	0.000
51	C	330	ALA	0	-0.054	-0.028	29.339	0.001	0.001	0.000	0.000	0.000	0.000
52	C	331	ASP	-1	-0.853	-0.924	31.204	-0.038	-0.038	0.000	0.000	0.000	0.000
53	C	332	ASP	-1	-0.847	-0.914	33.443	-0.054	-0.054	0.000	0.000	0.000	0.000
54	C	333	ARG	1	0.827	0.916	29.253	0.064	0.064	0.000	0.000	0.000	0.000
55	C	334	THR	0	0.018	0.000	35.645	0.002	0.002	0.000	0.000	0.000	0.000
56	C	335	LEU	0	-0.018	-0.002	38.385	0.002	0.002	0.000	0.000	0.000	0.000
57	C	336	LEU	0	0.028	0.012	38.431	0.002	0.002	0.000	0.000	0.000	0.000
58	C	337	MET	0	0.031	0.009	40.978	0.002	0.002	0.000	0.000	0.000	0.000
59	C	338	ALA	0	0.003	0.008	43.114	0.002	0.002	0.000	0.000	0.000	0.000
60	C	339	GLY	0	0.018	0.010	44.139	0.002	0.002	0.000	0.000	0.000	0.000
61	C	340	VAL	0	0.013	0.003	44.913	0.002	0.002	0.000	0.000	0.000	0.000
62	C	341	SER	0	0.015	0.009	47.378	0.002	0.002	0.000	0.000	0.000	0.000
63	C	342	HIS	0	-0.040	-0.021	48.805	0.003	0.003	0.000	0.000	0.000	0.000
64	C	343	ASP	-1	-0.891	-0.955	48.655	-0.035	-0.035	0.000	0.000	0.000	0.000
65	C	344	LEU	0	-0.019	-0.012	50.899	0.001	0.001	0.000	0.000	0.000	0.000
66	C	345	ARG	1	0.946	0.979	49.752	0.027	0.027	0.000	0.000	0.000	0.000
67	C	346	THR	0	0.044	0.034	55.198	0.002	0.002	0.000	0.000	0.000	0.000
68	C	347	PRO	0	-0.079	-0.025	55.887	0.001	0.001	0.000	0.000	0.000	0.000
69	C	348	LEU	0	0.085	0.044	55.417	0.001	0.001	0.000	0.000	0.000	0.000
70	C	349	THR	0	-0.002	-0.009	58.596	0.001	0.001	0.000	0.000	0.000	0.000
71	C	350	ARG	1	0.866	0.916	59.054	0.025	0.025	0.000	0.000	0.000	0.000
72	C	351	ILE	0	0.006	0.010	60.527	0.001	0.001	0.000	0.000	0.000	0.000
73	C	352	ARG	1	0.842	0.890	60.412	0.017	0.017	0.000	0.000	0.000	0.000
74	C	353	LEU	0	-0.016	-0.007	64.769	0.001	0.001	0.000	0.000	0.000	0.000
75	C	354	ALA	0	-0.008	-0.005	66.937	0.001	0.001	0.000	0.000	0.000	0.000
76	C	355	THR	0	-0.039	-0.041	67.146	0.001	0.001	0.000	0.000	0.000	0.000
77	C	356	GLU	-1	-0.932	-0.954	69.184	-0.012	-0.012	0.000	0.000	0.000	0.000
78	C	357	MET	0	-0.107	-0.044	71.771	0.000	0.000	0.000	0.000	0.000	0.000
79	C	358	MET	0	-0.072	-0.007	71.106	0.000	0.000	0.000	0.000	0.000	0.000
80	C	359	SER	0	-0.056	-0.054	74.604	0.001	0.001	0.000	0.000	0.000	0.000
81	C	360	GLU	-1	-0.878	-0.955	77.118	-0.011	-0.011	0.000	0.000	0.000	0.000
82	C	361	GLN	0	-0.109	-0.057	78.507	0.000	0.000	0.000	0.000	0.000	0.000
83	C	362	ASP	-1	-0.815	-0.880	74.537	-0.014	-0.014	0.000	0.000	0.000	0.000
84	C	363	GLY	0	0.061	0.033	73.747	0.000	0.000	0.000	0.000	0.000	0.000
85	C	364	TYR	0	0.011	-0.003	72.669	0.000	0.000	0.000	0.000	0.000	0.000
86	C	365	LEU	0	-0.015	-0.002	70.334	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	366	ALA	0	0.034	0.015	68.920	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	367	GLU	-1	-0.876	-0.927	68.227	-0.013	-0.013	0.000	0.000	0.000	0.000
89	C	368	SER	0	-0.077	-0.042	65.593	0.000	0.000	0.000	0.000	0.000	0.000
90	C	369	ILE	0	0.038	0.018	64.179	0.000	0.000	0.000	0.000	0.000	0.000
91	C	370	ASN	0	-0.022	-0.020	63.264	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	371	LYS	1	0.875	0.934	62.503	0.013	0.013	0.000	0.000	0.000	0.000
93	C	372	ASP	-1	-0.824	-0.909	60.629	-0.019	-0.019	0.000	0.000	0.000	0.000
94	C	373	ILE	0	-0.051	-0.025	58.817	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	374	GLU	-1	-0.793	-0.868	57.714	-0.016	-0.016	0.000	0.000	0.000	0.000
96	C	375	GLU	-1	-0.965	-0.973	55.688	-0.021	-0.021	0.000	0.000	0.000	0.000
97	C	376	CYS	0	-0.071	-0.044	54.242	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	377	ASN	0	-0.065	-0.038	52.955	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	378	ALA	0	0.055	0.027	52.137	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	379	ILE	0	-0.010	-0.003	49.514	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	380	ILE	0	-0.035	-0.018	48.200	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	381	GLU	-1	-0.940	-0.974	47.260	-0.020	-0.020	0.000	0.000	0.000	0.000
103	C	382	GLN	0	0.002	-0.004	46.915	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	383	PHE	0	0.011	-0.001	40.759	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	384	ILE	0	-0.021	-0.015	42.792	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	385	ASP	-1	-0.828	-0.914	42.166	-0.018	-0.018	0.000	0.000	0.000	0.000
107	C	386	TYR	0	0.035	0.020	37.809	0.002	0.002	0.000	0.000	0.000	0.000
108	C	387	LEU	0	-0.027	0.003	37.911	-0.001	-0.001	0.000	0.000	0.000	0.000
109	C	388	ARG	1	0.879	0.961	37.297	0.021	0.021	0.000	0.000	0.000	0.000
110	C	389	THR	0	-0.119	-0.063	35.150	0.002	0.002	0.000	0.000	0.000	0.000
111	C	399	ASP	-1	-0.742	-0.875	43.201	0.020	0.020	0.000	0.000	0.000	0.000
112	C	400	LEU	0	-0.013	-0.013	43.803	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	401	ASN	0	-0.017	-0.029	46.037	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	402	ALA	0	0.028	0.008	48.022	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	403	VAL	0	-0.026	-0.014	45.080	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	404	LEU	0	-0.017	-0.018	48.373	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	405	GLY	0	0.009	0.005	50.540	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	406	GLU	-1	-0.869	-0.918	48.595	0.003	0.003	0.000	0.000	0.000	0.000
119	C	407	VAL	0	-0.046	-0.024	49.681	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	408	ILE	0	-0.025	0.006	52.682	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	409	ALA	0	-0.044	-0.004	55.786	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	417	GLU	-1	-0.895	-0.946	63.926	0.000	0.000	0.000	0.000	0.000	0.000
123	C	418	ILE	0	-0.021	-0.020	57.556	0.000	0.000	0.000	0.000	0.000	0.000
124	C	419	GLU	-1	-0.826	-0.901	60.182	0.006	0.006	0.000	0.000	0.000	0.000
125	C	420	THR	0	-0.029	-0.031	57.416	0.000	0.000	0.000	0.000	0.000	0.000
126	C	421	ALA	0	-0.042	-0.019	56.527	0.001	0.001	0.000	0.000	0.000	0.000
127	C	422	LEU	0	0.016	0.010	52.036	0.001	0.001	0.000	0.000	0.000	0.000
128	C	423	TYR	0	0.032	0.016	50.034	0.001	0.001	0.000	0.000	0.000	0.000
129	C	424	PRO	0	-0.011	0.001	51.922	0.000	0.000	0.000	0.000	0.000	0.000
130	C	425	GLY	0	0.032	0.003	49.486	0.002	0.002	0.000	0.000	0.000	0.000
131	C	426	SER	0	-0.044	0.005	46.385	0.002	0.002	0.000	0.000	0.000	0.000
132	C	427	ILE	0	-0.006	-0.018	43.060	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	428	GLU	-1	-0.768	-0.874	38.381	0.030	0.030	0.000	0.000	0.000	0.000
134	C	429	VAL	0	-0.058	-0.026	36.403	0.000	0.000	0.000	0.000	0.000	0.000
135	C	430	LYS	1	0.821	0.915	32.333	-0.024	-0.024	0.000	0.000	0.000	0.000
136	C	431	MET	0	0.018	0.003	35.511	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	432	HIS	0	0.083	0.057	36.343	0.001	0.001	0.000	0.000	0.000	0.000
138	C	433	PRO	0	0.024	0.001	38.900	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	434	LEU	0	0.001	-0.001	41.568	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	435	SER	0	0.000	-0.007	39.254	-0.003	-0.003	0.000	0.000	0.000	0.000
141	C	436	ILE	0	0.020	0.014	40.253	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	437	LYS	1	0.839	0.903	43.574	-0.002	-0.002	0.000	0.000	0.000	0.000
143	C	438	ARG	1	0.878	0.926	40.252	0.016	0.016	0.000	0.000	0.000	0.000
144	C	439	ALA	0	0.007	0.016	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	440	VAL	0	0.058	0.018	45.272	0.000	0.000	0.000	0.000	0.000	0.000
146	C	441	ALA	0	0.019	0.016	48.561	0.000	0.000	0.000	0.000	0.000	0.000
147	C	442	ASN	0	-0.038	-0.036	46.810	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	443	MET	0	-0.047	-0.021	47.494	0.000	0.000	0.000	0.000	0.000	0.000
149	C	444	VAL	0	0.038	0.019	50.173	0.000	0.000	0.000	0.000	0.000	0.000
150	C	445	VAL	0	-0.020	-0.004	52.190	0.000	0.000	0.000	0.000	0.000	0.000
151	C	446	ASN	0	-0.053	-0.043	51.486	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	447	ALA	0	-0.042	-0.007	53.550	0.000	0.000	0.000	0.000	0.000	0.000
153	C	448	ALA	0	0.100	0.032	55.653	0.000	0.000	0.000	0.000	0.000	0.000
154	C	449	ARG	1	0.872	0.964	52.774	0.012	0.012	0.000	0.000	0.000	0.000
155	C	450	TYR	0	-0.068	-0.054	55.031	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	451	GLY	0	0.000	0.015	58.992	0.000	0.000	0.000	0.000	0.000	0.000
157	C	452	ASN	0	-0.142	-0.095	60.685	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	453	GLY	0	0.019	0.009	63.480	0.000	0.000	0.000	0.000	0.000	0.000
159	C	454	TRP	0	-0.136	-0.054	62.833	0.000	0.000	0.000	0.000	0.000	0.000
160	C	455	ILE	0	0.023	0.024	56.451	0.000	0.000	0.000	0.000	0.000	0.000
161	C	456	LYS	1	0.782	0.875	57.296	-0.005	-0.005	0.000	0.000	0.000	0.000
162	C	457	VAL	0	0.014	0.011	52.457	0.000	0.000	0.000	0.000	0.000	0.000
163	C	458	SER	0	-0.034	-0.023	52.801	0.001	0.001	0.000	0.000	0.000	0.000
164	C	459	SER	0	-0.018	-0.028	49.306	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	460	GLY	0	0.001	0.002	48.732	0.000	0.000	0.000	0.000	0.000	0.000
166	C	461	THR	0	-0.049	-0.041	45.120	0.000	0.000	0.000	0.000	0.000	0.000
167	C	462	GLU	-1	-0.924	-0.950	45.117	0.026	0.026	0.000	0.000	0.000	0.000
168	C	463	PRO	0	-0.015	0.015	40.430	0.003	0.003	0.000	0.000	0.000	0.000
169	C	464	ASN	0	-0.029	-0.029	38.012	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	465	ARG	1	0.823	0.910	39.625	-0.034	-0.034	0.000	0.000	0.000	0.000
171	C	466	ALA	0	0.023	-0.005	41.212	0.001	0.001	0.000	0.000	0.000	0.000
172	C	467	TRP	0	-0.018	0.007	43.095	0.000	0.000	0.000	0.000	0.000	0.000
173	C	468	PHE	0	0.035	0.013	43.244	0.000	0.000	0.000	0.000	0.000	0.000
174	C	469	GLN	0	0.019	0.011	47.553	0.000	0.000	0.000	0.000	0.000	0.000
175	C	470	VAL	0	0.000	0.005	50.315	0.000	0.000	0.000	0.000	0.000	0.000
176	C	471	GLU	-1	-0.838	-0.909	52.707	0.006	0.006	0.000	0.000	0.000	0.000
177	C	472	ASP	-1	-0.779	-0.890	55.590	-0.002	-0.002	0.000	0.000	0.000	0.000
178	C	473	ASP	-1	-0.820	-0.901	58.552	0.000	0.000	0.000	0.000	0.000	0.000
179	C	474	GLY	0	0.043	0.036	60.263	0.000	0.000	0.000	0.000	0.000	0.000
180	C	475	PRO	0	-0.104	-0.049	58.478	0.001	0.001	0.000	0.000	0.000	0.000
181	C	499	SER	0	0.027	0.006	47.367	0.000	0.000	0.000	0.000	0.000	0.000
182	C	500	GLY	0	0.067	0.014	49.336	0.000	0.000	0.000	0.000	0.000	0.000
183	C	501	THR	0	0.015	0.022	49.735	0.000	0.000	0.000	0.000	0.000	0.000
184	C	502	GLY	0	0.031	0.016	47.427	0.001	0.001	0.000	0.000	0.000	0.000
185	C	503	LEU	0	-0.037	-0.007	44.054	0.000	0.000	0.000	0.000	0.000	0.000
186	C	504	GLY	0	0.087	0.039	44.889	0.000	0.000	0.000	0.000	0.000	0.000
187	C	505	LEU	0	-0.006	-0.010	45.752	0.001	0.001	0.000	0.000	0.000	0.000
188	C	506	ALA	0	-0.010	0.007	41.374	0.001	0.001	0.000	0.000	0.000	0.000
189	C	507	ILE	0	-0.022	-0.008	40.911	0.000	0.000	0.000	0.000	0.000	0.000
190	C	508	VAL	0	-0.015	-0.009	41.415	0.001	0.001	0.000	0.000	0.000	0.000
191	C	509	GLN	0	-0.039	-0.037	37.787	0.003	0.003	0.000	0.000	0.000	0.000
192	C	510	ARG	1	0.835	0.905	33.577	0.028	0.028	0.000	0.000	0.000	0.000
193	C	511	ILE	0	-0.037	-0.012	36.642	0.000	0.000	0.000	0.000	0.000	0.000
194	C	512	VAL	0	-0.008	-0.002	37.827	0.003	0.003	0.000	0.000	0.000	0.000
195	C	513	ASP	-1	-0.787	-0.874	33.940	-0.012	-0.012	0.000	0.000	0.000	0.000
196	C	514	ASN	0	-0.029	-0.009	32.808	0.000	0.000	0.000	0.000	0.000	0.000
197	C	515	HIS	0	-0.079	-0.041	33.194	0.004	0.004	0.000	0.000	0.000	0.000
198	C	516	ASN	0	-0.035	-0.021	29.453	0.001	0.001	0.000	0.000	0.000	0.000
199	C	517	GLY	0	0.022	0.020	33.478	0.005	0.005	0.000	0.000	0.000	0.000
200	C	518	MET	0	-0.050	-0.022	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	519	LEU	0	0.013	0.006	39.493	0.001	0.001	0.000	0.000	0.000	0.000
202	C	520	GLU	-1	-0.788	-0.852	42.640	0.011	0.011	0.000	0.000	0.000	0.000
203	C	521	LEU	0	0.005	-0.004	45.535	-0.001	-0.001	0.000	0.000	0.000	0.000
204	C	522	GLY	0	0.029	0.011	48.687	0.001	0.001	0.000	0.000	0.000	0.000
205	C	523	THR	0	0.002	0.002	51.749	0.001	0.001	0.000	0.000	0.000	0.000
206	C	524	SER	0	-0.006	-0.024	51.449	0.000	0.000	0.000	0.000	0.000	0.000
207	C	525	GLH	0	-0.083	-0.068	49.634	0.002	0.002	0.000	0.000	0.000	0.000
208	C	526	ARG	1	0.835	0.906	55.227	-0.008	-0.008	0.000	0.000	0.000	0.000
209	C	527	GLY	0	0.002	0.031	58.055	0.000	0.000	0.000	0.000	0.000	0.000
210	C	528	GLY	0	0.055	0.043	58.534	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	529	LEU	0	-0.016	-0.012	52.296	0.001	0.001	0.000	0.000	0.000	0.000
212	C	530	SER	0	0.043	0.017	52.190	0.001	0.001	0.000	0.000	0.000	0.000
213	C	531	ILE	0	-0.024	-0.017	47.491	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	532	ARG	1	0.792	0.888	46.553	-0.011	-0.011	0.000	0.000	0.000	0.000
215	C	533	ALA	0	0.008	0.009	43.207	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	534	TRP	0	-0.052	-0.031	41.075	0.004	0.004	0.000	0.000	0.000	0.000
217	C	535	LEU	0	0.038	0.018	37.010	-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)