FMO DATABASE

FMODB ID: 4JNNN

Calculation Name: 3CCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CCY

Chain ID: A

ChEMBL ID:

UniProt ID: Q7W6R8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2122974.671075
FMO2-HF: Nuclear repulsion	2044455.612134
FMO2-HF: Total energy	-78519.05894
FMO2-MP2: Total energy	-78744.790466

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:9:TYR)

Summations of interaction energy for fragment #1(A:9: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.
-9.454	1.315	4.065	-5.321	-9.515	-0.007

Interaction energy analysis for fragmet #1(A:9: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 : 0.021

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	11	ASN	0	-0.105	-0.055	2.456	-7.210	-0.789	1.702	-3.665	-4.459	-0.006
4	A	12	ILE	0	0.029	0.007	2.412	-0.180	1.302	1.177	-0.579	-2.080	0.002
5	A	13	ARG	1	0.812	0.889	3.148	2.648	3.544	0.029	-0.274	-0.651	0.000
6	A	14	ASP	-1	-0.841	-0.937	5.047	-1.689	-1.538	-0.001	-0.007	-0.143	0.000
7	A	15	THR	0	-0.004	0.009	7.404	0.374	0.374	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.014	0.001	6.969	0.410	0.410	0.000	0.000	0.000	0.000
9	A	17	ILE	0	-0.025	-0.004	9.267	0.261	0.261	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.899	-0.939	11.637	-1.000	-1.000	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.807	0.853	12.661	1.001	1.001	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.029	-0.013	14.201	0.114	0.114	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.015	-0.001	15.545	0.086	0.086	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.024	0.016	17.455	0.070	0.070	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.042	-0.014	17.818	0.072	0.072	0.000	0.000	0.000	0.000
16	A	24	PHE	0	-0.027	-0.028	16.634	0.047	0.047	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.018	0.022	21.350	0.033	0.033	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.698	0.824	22.578	0.405	0.405	0.000	0.000	0.000	0.000
19	A	27	GLN	0	0.041	0.021	22.677	0.003	0.003	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.060	0.043	24.439	0.022	0.022	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.032	0.004	18.415	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	SER	0	-0.047	-0.048	22.388	0.002	0.002	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.873	-0.905	24.531	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	32	THR	0	0.011	0.010	19.180	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.049	-0.053	20.666	0.012	0.012	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.063	0.007	14.675	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	35	GLY	0	-0.031	-0.021	16.135	0.001	0.001	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.763	-0.829	18.245	-0.153	-0.153	0.000	0.000	0.000	0.000
29	A	37	ILE	0	0.042	0.021	13.201	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.026	-0.010	13.316	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.856	0.906	14.397	0.107	0.107	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.010	0.014	16.410	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.059	0.004	11.059	-0.140	-0.140	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.845	-0.900	12.246	-0.535	-0.535	0.000	0.000	0.000	0.000
35	A	43	CYS	0	-0.031	0.008	10.923	0.196	0.196	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.029	0.000	12.881	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.973	0.961	12.574	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	46	SER	0	0.013	-0.002	13.151	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.929	0.951	5.383	-1.213	-1.213	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.021	0.021	7.874	0.032	0.032	0.000	0.000	0.000	0.000
41	A	49	TYR	0	0.021	0.002	8.791	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	50	HIS	0	-0.067	-0.021	4.520	-0.017	0.128	-0.001	-0.016	-0.128	0.000
43	A	51	TYR	0	-0.016	-0.011	2.656	-1.976	-0.302	1.159	-0.780	-2.054	-0.003
44	A	52	PHE	0	0.027	0.006	5.710	-0.411	-0.411	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.795	-0.884	9.255	0.077	0.077	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.028	-0.053	12.486	0.020	0.020	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.812	0.892	13.742	0.109	0.109	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.825	-0.886	15.923	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.037	-0.008	11.912	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.005	0.002	11.227	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.007	0.010	12.666	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.866	0.908	12.923	0.156	0.156	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.846	-0.880	9.763	-1.275	-1.275	0.000	0.000	0.000	0.000
54	A	62	MET	0	0.011	0.020	12.729	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.015	0.002	14.258	0.019	0.019	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.027	-0.034	14.484	0.050	0.050	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.019	-0.025	11.126	0.029	0.029	0.000	0.000	0.000	0.000
58	A	66	HIS	0	-0.030	-0.008	14.546	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.009	-0.008	17.704	0.039	0.039	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.781	-0.893	17.415	-0.319	-0.319	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.045	0.002	16.953	0.042	0.042	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.008	-0.001	18.883	0.039	0.039	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.036	-0.009	22.099	0.034	0.034	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.856	-0.915	20.950	-0.267	-0.267	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.819	0.868	21.324	0.470	0.470	0.000	0.000	0.000	0.000
66	A	74	CYS	0	-0.048	-0.027	24.378	0.028	0.028	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.782	0.869	21.767	0.301	0.301	0.000	0.000	0.000	0.000
68	A	76	GLN	0	0.003	-0.010	22.815	0.007	0.007	0.000	0.000	0.000	0.000
69	A	77	VAL	0	-0.014	0.000	27.684	0.015	0.015	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.057	-0.030	30.411	0.018	0.018	0.000	0.000	0.000	0.000
71	A	79	TYR	0	-0.056	-0.032	27.930	0.019	0.019	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.030	0.033	32.535	0.004	0.004	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.001	0.005	33.503	0.013	0.013	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.019	0.006	36.950	0.005	0.005	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.830	-0.887	40.036	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	84	PRO	0	0.014	0.002	39.738	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.848	0.902	39.522	0.121	0.121	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.042	-0.037	37.721	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.845	0.912	35.419	0.136	0.136	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.020	0.006	34.821	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.010	0.007	35.422	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.011	-0.010	32.574	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	91	ILE	0	0.018	0.018	30.657	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.030	-0.011	30.931	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	93	LYS	1	0.779	0.854	32.055	0.205	0.205	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.002	0.014	25.054	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	95	PHE	0	-0.006	-0.014	27.073	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.000	0.003	27.706	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.790	-0.849	24.567	-0.451	-0.451	0.000	0.000	0.000	0.000
90	A	98	ILE	0	0.020	0.007	22.170	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	99	TYR	0	-0.063	-0.027	23.620	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.012	-0.024	25.251	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.042	-0.014	21.162	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	102	SER	0	-0.015	-0.008	19.601	-0.089	-0.089	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.879	0.953	20.902	0.347	0.347	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.758	-0.863	19.987	-0.443	-0.443	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.968	0.984	12.222	1.217	1.217	0.000	0.000	0.000	0.000
98	A	106	HIS	0	0.053	0.028	19.161	0.012	0.012	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.010	-0.008	22.647	0.034	0.034	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.024	0.006	19.047	0.031	0.031	0.000	0.000	0.000	0.000
101	A	109	MET	0	-0.052	-0.018	21.267	0.024	0.024	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.039	-0.014	22.680	0.032	0.032	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.081	-0.036	25.037	0.025	0.025	0.000	0.000	0.000	0.000
104	A	112	CYS	0	-0.004	0.010	22.101	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.007	0.018	22.613	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.885	-0.953	23.919	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.019	0.001	22.760	0.021	0.021	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.038	-0.006	18.303	0.003	0.003	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.027	0.007	20.777	0.012	0.012	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.774	-0.881	23.690	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.824	-0.889	21.745	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.022	-0.020	18.306	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.854	0.932	21.353	0.099	0.099	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.871	0.909	23.829	0.073	0.073	0.000	0.000	0.000	0.000
115	A	123	ALA	0	-0.009	0.005	21.762	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.026	0.012	18.699	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	125	ILE	0	-0.006	-0.005	22.763	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.060	-0.033	25.654	0.004	0.004	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.840	0.911	20.047	0.288	0.288	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.046	0.014	24.755	0.011	0.011	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.914	0.955	26.968	0.141	0.141	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.778	-0.847	24.466	-0.228	-0.228	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.031	0.019	25.967	0.006	0.006	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.025	-0.022	28.506	0.008	0.008	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.017	-0.007	31.768	0.009	0.009	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.026	-0.032	26.425	0.008	0.008	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.021	0.022	31.755	0.003	0.003	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.817	0.891	34.237	0.127	0.127	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.834	-0.906	36.077	-0.117	-0.117	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.008	0.013	35.477	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.009	-0.001	37.500	0.005	0.005	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.026	-0.014	40.132	0.008	0.008	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.015	0.000	37.239	0.003	0.003	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.043	-0.007	41.026	0.002	0.002	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.820	0.880	44.289	0.098	0.098	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.052	0.034	45.938	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.827	-0.888	46.868	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	146	MET	0	0.004	-0.002	45.982	0.004	0.004	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.020	-0.006	44.690	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.016	-0.008	45.616	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	ASN	0	0.011	0.012	48.012	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.983	0.971	40.851	0.083	0.083	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.016	0.013	42.983	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.028	0.011	43.940	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.061	0.039	42.385	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	154	HIS	0	-0.043	-0.001	36.616	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	VAL	0	0.028	0.006	39.814	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.869	-0.939	41.399	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.024	-0.033	36.129	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.039	-0.025	34.284	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.012	0.002	37.687	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.016	0.009	34.223	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	161	PHE	0	0.017	-0.013	30.429	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.013	0.003	34.244	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.043	-0.020	35.958	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	164	ILE	0	0.013	0.013	31.503	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.009	0.005	30.349	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	166	TRP	0	0.030	0.016	31.278	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.005	-0.015	31.405	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	168	TYR	0	-0.016	-0.012	28.281	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.046	-0.020	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	170	TRP	0	-0.013	-0.007	33.063	0.005	0.005	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.028	-0.027	31.554	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.894	0.948	30.965	0.213	0.213	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.003	0.003	28.253	0.011	0.011	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.888	-0.943	29.066	-0.297	-0.297	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.011	0.009	30.946	0.013	0.013	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.038	-0.038	34.639	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.019	0.003	36.533	0.010	0.010	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.073	0.058	33.488	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	179	PRO	0	0.055	0.013	29.643	0.012	0.012	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.827	-0.899	32.662	-0.231	-0.231	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.049	0.024	34.463	0.012	0.012	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.006	0.002	34.424	0.013	0.013	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.014	0.025	34.138	0.010	0.010	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.834	-0.913	36.231	-0.173	-0.173	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.826	0.922	39.529	0.148	0.148	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.012	-0.023	37.262	0.009	0.009	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.001	-0.009	38.146	0.008	0.008	0.000	0.000	0.000	0.000
180	A	188	GLN	0	0.022	0.016	40.809	0.011	0.011	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.024	-0.019	42.456	0.008	0.008	0.000	0.000	0.000	0.000
182	A	190	PHE	0	-0.040	-0.022	41.112	0.005	0.005	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.045	-0.016	41.529	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.825	-0.886	45.094	-0.118	-0.118	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.046	0.038	47.301	0.006	0.006	0.000	0.000	0.000	0.000
186	A	194	TYR	0	0.003	-0.023	47.775	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.035	-0.027	49.653	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	ASN	0	-0.047	-0.015	51.624	0.007	0.007	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.053	-0.007	46.338	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.026	0.013	50.321	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.014	-0.016	49.896	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.016	0.017	49.782	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:TYR)