FMO DATABASE

FMODB ID: QV88Y

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2112181.313658
FMO2-HF: Nuclear repulsion	2033663.889662
FMO2-HF: Total energy	-78517.423996
FMO2-MP2: Total energy	-78743.199633

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.
-14.401	-7.383	9.883	-5.648	-11.255	-0.018

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 : -0.014 / q_NPA : -0.036

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	0.005	0.020	2.305	-7.816	-2.995	4.712	-3.546	-5.988	-0.026
4	A	12	ILE	0	0.021	0.006	2.239	-0.192	0.821	2.142	-0.748	-2.407	0.003
5	A	13	ARG	1	0.925	0.966	3.874	0.632	1.088	0.001	-0.096	-0.361	0.000
6	A	14	ASP	-1	-0.829	-0.930	5.571	-1.688	-1.688	0.000	0.000	0.000	0.000
7	A	15	THR	0	0.017	0.024	7.740	0.164	0.164	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.001	0.003	6.791	0.191	0.191	0.000	0.000	0.000	0.000
9	A	17	ILE	0	-0.045	-0.013	10.023	0.037	0.037	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.977	-0.986	11.834	-0.657	-0.657	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.938	0.936	13.092	0.402	0.402	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.034	-0.019	14.236	0.042	0.042	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.006	0.002	15.894	0.020	0.020	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.027	0.022	17.832	0.020	0.020	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.056	-0.026	17.510	0.022	0.022	0.000	0.000	0.000	0.000
16	A	24	PHE	0	-0.018	-0.033	17.688	0.019	0.019	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.014	0.012	21.889	0.005	0.005	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.724	0.876	22.165	0.149	0.149	0.000	0.000	0.000	0.000
19	A	27	GLN	0	0.060	0.032	23.567	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.080	0.054	24.900	0.009	0.009	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.053	0.004	19.656	0.015	0.015	0.000	0.000	0.000	0.000
22	A	30	SER	0	-0.024	-0.009	23.282	0.017	0.017	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.926	-0.951	25.892	0.043	0.043	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.019	0.008	19.629	0.000	0.000	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.036	-0.034	21.095	0.032	0.032	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.058	0.000	15.383	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	35	GLY	0	-0.046	-0.026	16.511	0.035	0.035	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.804	-0.914	18.221	0.101	0.101	0.000	0.000	0.000	0.000
29	A	37	ILE	0	0.029	0.016	13.156	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.055	-0.031	13.528	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.927	0.971	14.157	-0.136	-0.136	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.065	0.055	15.888	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.125	-0.037	10.901	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.925	-0.954	12.416	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	43	CYS	0	-0.023	0.017	10.894	0.169	0.169	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.019	-0.011	13.005	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.970	0.948	12.978	-0.275	-0.275	0.000	0.000	0.000	0.000
38	A	46	SER	0	0.024	0.000	13.206	0.004	0.004	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.965	0.971	5.599	-1.978	-1.978	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.038	0.026	8.132	0.345	0.345	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.007	-0.011	9.559	0.099	0.099	0.000	0.000	0.000	0.000
42	A	50	HIS	0	-0.058	0.002	4.267	-1.061	-0.876	-0.001	-0.020	-0.165	0.000
43	A	51	TYR	0	-0.041	-0.025	2.184	-2.549	-2.006	3.029	-1.238	-2.334	0.005
44	A	52	PHE	0	0.003	-0.006	7.016	-0.428	-0.428	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.829	-0.907	10.518	0.754	0.754	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.029	-0.026	13.698	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.847	0.919	15.011	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.908	-0.961	17.213	0.136	0.136	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.030	-0.003	13.035	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.007	0.009	12.304	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.004	0.006	13.868	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.924	0.946	13.900	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.888	-0.939	10.293	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	62	MET	0	0.009	0.005	13.519	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.027	-0.013	14.998	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.015	-0.022	15.258	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.006	0.002	11.983	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	66	HIS	0	0.023	0.017	15.342	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.008	-0.014	18.352	0.001	0.001	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.824	-0.886	17.298	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.006	-0.009	17.942	0.003	0.003	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.026	-0.004	19.612	0.008	0.008	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.036	-0.025	22.780	0.011	0.011	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.877	-0.934	21.133	-0.196	-0.196	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.908	0.929	21.470	0.312	0.312	0.000	0.000	0.000	0.000
66	A	74	CYS	0	-0.029	-0.016	24.818	0.015	0.015	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.877	0.946	22.987	0.172	0.172	0.000	0.000	0.000	0.000
68	A	76	GLN	0	0.003	0.003	23.839	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	77	VAL	0	-0.006	0.006	28.322	0.007	0.007	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.075	-0.035	30.982	0.011	0.011	0.000	0.000	0.000	0.000
71	A	79	TYR	0	-0.061	-0.054	29.096	0.008	0.008	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.043	0.042	32.922	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.029	-0.016	34.057	0.009	0.009	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.049	0.012	37.424	0.005	0.005	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.935	-0.969	40.600	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	84	PRO	0	0.029	0.005	40.397	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.936	0.971	40.406	0.076	0.076	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.008	-0.003	37.964	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.900	0.967	35.672	0.094	0.094	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.020	0.019	35.488	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.014	0.005	36.216	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.014	-0.016	33.277	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	91	ILE	0	0.022	0.025	31.494	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.036	-0.016	31.539	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	93	LYS	1	0.856	0.922	32.480	0.139	0.139	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.021	0.029	25.619	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	95	PHE	0	-0.024	-0.027	27.696	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.006	-0.003	28.145	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.843	-0.888	25.390	-0.280	-0.280	0.000	0.000	0.000	0.000
90	A	98	ILE	0	0.003	-0.006	22.600	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	99	TYR	0	-0.055	-0.025	24.159	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.005	-0.018	25.681	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.077	-0.025	21.549	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	102	SER	0	-0.013	-0.013	20.075	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.913	0.963	21.547	0.169	0.169	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.789	-0.895	20.059	-0.193	-0.193	0.000	0.000	0.000	0.000
97	A	105	ARG	1	1.006	0.988	13.287	0.508	0.508	0.000	0.000	0.000	0.000
98	A	106	HIS	0	0.026	0.022	20.271	0.012	0.012	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.019	-0.021	23.664	0.020	0.020	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.017	-0.001	20.027	0.020	0.020	0.000	0.000	0.000	0.000
101	A	109	MET	0	-0.027	-0.005	22.106	0.018	0.018	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.086	-0.044	23.601	0.012	0.012	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.047	-0.022	26.050	0.010	0.010	0.000	0.000	0.000	0.000
104	A	112	CYS	0	-0.026	-0.005	23.023	0.012	0.012	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.004	0.013	23.597	0.016	0.016	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.940	-0.981	24.983	0.019	0.019	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.032	0.010	23.601	0.011	0.011	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.057	-0.015	19.479	0.020	0.020	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.019	0.005	21.979	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.851	-0.919	24.924	0.025	0.025	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.910	-0.960	22.693	0.080	0.080	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.068	0.028	19.351	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.874	0.952	22.224	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.978	0.975	24.675	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.003	0.021	22.178	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.001	-0.002	19.386	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	125	ILE	0	-0.009	-0.009	23.388	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.082	-0.044	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.911	0.933	20.119	0.121	0.121	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.040	0.013	25.370	0.000	0.000	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.927	0.960	27.393	0.029	0.029	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.919	-0.952	26.059	-0.096	-0.096	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.010	0.013	26.518	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.017	-0.025	29.131	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.019	-0.006	32.319	0.002	0.002	0.000	0.000	0.000	0.000
126	A	134	TYR	0	0.058	0.031	27.563	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.005	0.016	32.503	0.000	0.000	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.851	0.931	35.043	0.061	0.061	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.880	-0.950	36.541	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.002	0.002	36.424	0.002	0.002	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.003	-0.002	38.410	0.002	0.002	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.029	-0.018	41.077	0.004	0.004	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.031	-0.016	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.044	-0.002	41.814	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.823	0.883	44.914	0.053	0.053	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.054	0.032	46.675	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.837	-0.887	47.625	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	146	MET	0	0.004	-0.004	46.724	0.003	0.003	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.025	-0.008	45.359	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.028	-0.017	46.503	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	ASN	0	0.011	0.010	48.631	0.003	0.003	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.998	0.976	40.954	0.039	0.039	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.009	0.010	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.030	0.007	44.624	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.071	0.057	42.767	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	154	HIS	0	-0.035	-0.008	37.294	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	VAL	0	0.022	0.009	40.484	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.875	-0.941	42.160	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.032	-0.041	36.660	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.037	-0.017	34.671	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.025	-0.008	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.022	0.013	34.798	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	161	PHE	0	0.009	-0.010	31.277	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.001	0.021	34.826	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.036	-0.017	36.767	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	164	ILE	0	0.024	0.019	31.973	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.006	0.015	31.231	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	166	TRP	0	0.030	0.014	32.158	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.007	-0.029	32.478	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	TYR	0	0.032	0.021	29.312	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.058	-0.025	31.235	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	TRP	0	-0.019	-0.017	33.970	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.055	-0.032	31.702	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.918	0.976	31.508	0.103	0.103	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.028	0.002	28.742	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.941	-0.953	29.357	-0.179	-0.179	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.024	0.016	31.331	0.005	0.005	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.029	-0.029	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.029	-0.001	37.551	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.088	0.064	33.969	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	179	PRO	0	0.069	0.021	29.930	0.009	0.009	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.841	-0.929	32.947	-0.162	-0.162	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.002	0.004	35.068	0.009	0.009	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.010	-0.005	34.438	0.009	0.009	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.020	0.027	34.728	0.009	0.009	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.861	-0.947	36.812	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.936	0.982	40.128	0.089	0.089	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.033	-0.039	37.569	0.007	0.007	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.001	-0.004	38.616	0.006	0.006	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.006	-0.001	41.280	0.007	0.007	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.026	-0.010	43.076	0.005	0.005	0.000	0.000	0.000	0.000
182	A	190	PHE	0	-0.036	-0.020	42.053	0.004	0.004	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.053	-0.023	42.625	0.003	0.003	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.862	-0.928	45.717	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.012	0.028	47.884	0.004	0.004	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.012	-0.037	48.643	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.043	-0.035	50.175	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	ASN	0	-0.034	-0.011	52.342	0.003	0.003	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.041	0.001	46.694	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.015	0.003	50.920	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.052	-0.022	50.786	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.007	0.011	49.889	0.002	0.002	0.000	0.000	0.000	0.000

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