FMO DATABASE

FMODB ID: LNVY9

Calculation Name: 3CTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8W4U4

Base Structure: X-ray

Registration Date: 2023-09-23

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3273471.752435
FMO2-HF: Nuclear repulsion	3177490.851418
FMO2-HF: Total energy	-95980.901018
FMO2-MP2: Total energy	-96265.978494

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:1:TYR)

Summations of interaction energy for fragment #1(A:1: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.
-42.24	-25.767	21.196	-12.872	-24.796	-0.069

Interaction energy analysis for fragmet #1(A:1:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.102 / q_NPA : -0.068

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	3	THR	0	-0.019	-0.020	3.618	-1.668	-0.066	-0.001	-0.732	-0.869	0.002
4	A	4	VAL	0	0.014	0.035	6.239	0.405	0.405	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.015	-0.024	9.431	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.018	0.013	12.323	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.062	0.037	15.567	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.011	-0.018	18.528	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.020	-0.020	21.113	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.983	-0.987	20.575	-0.254	-0.254	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.009	0.000	21.968	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.004	-0.005	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.861	-0.935	19.380	-0.284	-0.284	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.100	-0.055	18.449	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.026	0.001	18.684	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.015	0.018	17.436	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.015	0.017	11.905	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.014	-0.003	14.139	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.059	-0.028	15.192	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.879	-0.951	12.507	-0.571	-0.571	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.038	-0.016	9.392	-0.130	-0.130	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.730	0.840	11.103	0.269	0.269	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.011	0.009	12.876	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.898	-0.925	7.057	-1.585	-1.585	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.054	-0.035	9.035	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.028	-0.013	10.998	0.056	0.056	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.883	0.950	6.686	1.345	1.345	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.017	-0.001	12.653	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.041	-0.026	15.739	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.003	0.003	19.354	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.010	0.005	21.182	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.062	-0.013	24.100	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.034	-0.021	25.152	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	0.022	22.386	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.060	0.021	17.329	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.032	-0.008	17.246	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.024	0.026	12.853	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.008	-0.009	10.758	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.029	-0.020	12.125	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.019	-0.011	10.890	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.001	-0.002	5.901	0.111	0.111	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.005	0.018	6.673	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.831	-0.938	3.627	-2.428	-1.761	0.000	-0.248	-0.419	-0.001
44	A	44	ASP	-1	-0.914	-0.963	1.794	-20.273	-22.033	10.709	-4.408	-4.541	-0.056
45	A	45	LYS	1	0.933	0.961	2.692	0.376	2.299	2.299	-1.144	-3.078	-0.013
46	A	46	ARG	1	0.821	0.901	2.375	1.097	2.217	0.818	-0.427	-1.511	-0.005
47	A	47	PHE	0	-0.010	-0.004	2.559	-4.953	-0.580	3.303	-2.024	-5.652	0.021
48	A	48	VAL	0	0.031	0.031	2.513	-6.204	-3.433	2.268	-1.878	-3.160	-0.023
49	A	49	LEU	0	-0.054	-0.034	2.752	-0.052	1.272	0.565	-0.293	-1.595	0.000
50	A	50	VAL	0	0.052	0.019	5.123	-0.204	-0.189	-0.001	-0.001	-0.013	0.000
51	A	51	ASP	-1	-0.905	-0.946	8.678	-0.883	-0.883	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.025	0.012	10.886	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.041	-0.037	14.515	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.007	-0.012	17.170	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.003	-0.026	20.787	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.088	-0.065	23.738	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.888	0.928	20.972	0.110	0.110	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.842	0.936	19.286	0.061	0.061	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.021	0.015	12.854	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.038	-0.013	13.230	0.050	0.050	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.913	0.968	7.868	0.677	0.677	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.017	-0.001	9.583	0.204	0.204	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.000	0.009	6.458	-0.230	-0.230	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.007	0.001	6.465	0.118	0.118	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.748	-0.838	6.642	-0.235	-0.235	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.005	-0.014	5.831	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.090	-0.052	8.535	0.032	0.032	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.846	-0.947	10.889	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.000	0.006	11.433	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.036	-0.009	12.463	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.023	0.024	11.183	0.061	0.061	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.024	-0.020	8.167	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.025	-0.008	11.051	0.059	0.059	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.024	-0.003	10.123	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.031	0.023	9.142	0.140	0.140	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.754	-0.870	11.254	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.885	0.938	14.542	0.074	0.074	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.022	0.003	17.252	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.915	-0.950	20.092	0.085	0.085	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.006	0.016	21.093	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.891	0.943	17.059	-0.151	-0.151	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.883	-0.945	12.441	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.757	0.858	14.021	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.027	0.005	10.434	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.004	0.009	12.123	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.008	-0.020	7.795	0.024	0.024	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	0.005	13.103	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.851	-0.945	14.750	0.309	0.309	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.831	0.902	16.581	-0.201	-0.201	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.002	0.033	11.204	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.022	0.002	8.672	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.069	0.025	9.691	0.184	0.184	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.002	-0.003	3.921	0.052	0.226	0.000	-0.033	-0.141	0.000
94	A	94	ALA	0	0.035	0.013	5.240	1.348	1.410	-0.001	-0.001	-0.060	0.000
95	A	95	THR	0	-0.002	0.000	6.440	0.357	0.357	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.044	-0.021	7.586	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.918	0.955	2.982	-4.321	-2.577	0.391	-0.737	-1.398	0.007
98	A	98	LEU	0	0.016	0.037	2.610	-2.583	-0.373	0.847	-0.940	-2.117	-0.001
99	A	99	PHE	0	-0.020	-0.002	3.917	-0.498	-0.358	0.000	-0.002	-0.139	0.000
100	A	100	PRO	0	0.058	0.029	4.481	-0.151	-0.043	-0.001	-0.004	-0.103	0.000
101	A	101	GLY	0	0.022	0.005	7.320	-0.227	-0.227	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.034	0.003	9.976	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.018	-0.009	11.979	0.075	0.075	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.019	0.013	14.835	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.888	7.581	-1.077	-1.077	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.014	0.005	14.336	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.004	0.011	14.806	0.047	0.047	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.014	-0.013	16.667	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.003	-0.006	19.042	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.015	0.007	20.025	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.792	-0.873	18.521	0.119	0.119	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.042	-0.004	17.713	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.058	-0.033	18.659	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.044	-0.043	20.877	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.007	0.003	23.960	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.932	0.967	23.091	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.022	0.020	19.725	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.036	0.019	23.965	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.032	-0.010	27.400	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.055	-0.012	24.875	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.007	-0.012	25.729	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.883	0.941	27.464	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.007	0.010	28.513	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.874	-0.949	28.956	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.880	0.931	24.495	0.056	0.056	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.921	0.968	28.052	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.932	-0.970	31.150	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.057	-0.018	25.142	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.976	-1.005	28.068	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.018	-0.002	23.138	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.049	-0.002	23.968	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.016	0.010	21.850	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.038	0.019	23.462	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.924	0.969	25.657	0.074	0.074	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.033	0.021	17.805	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.717	-0.840	21.718	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.035	-0.016	22.821	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.074	-0.056	21.842	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.029	0.012	17.642	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.789	-0.856	20.896	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.044	-0.008	23.833	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.030	-0.022	18.415	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.016	-0.003	16.992	0.034	0.034	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.033	-0.007	19.758	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.875	0.951	21.545	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.012	-0.001	22.502	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.019	0.008	19.044	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.050	0.029	22.932	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.021	-0.005	23.146	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.013	0.015	23.972	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.905	-0.972	24.769	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.008	-0.004	18.774	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.001	0.010	20.513	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.938	0.969	22.418	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.024	0.020	15.297	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.008	-0.011	14.319	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.003	-0.003	18.789	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.036	0.016	20.921	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.001	-0.004	14.930	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.010	-0.007	15.915	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.051	-0.061	17.133	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.008	0.012	18.895	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.016	0.027	12.443	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.013	0.001	13.388	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.796	-0.870	15.054	-0.162	-0.162	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.023	0.025	17.994	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.041	0.025	14.537	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.810	0.903	15.963	0.186	0.186	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.001	-0.001	18.378	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	LYS	1	1.040	1.013	21.769	0.220	0.220	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.013	0.005	23.231	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.006	-0.005	22.010	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.807	-0.904	20.560	-0.267	-0.267	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.003	-0.011	22.420	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.877	-0.912	26.020	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.031	-0.014	21.851	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.019	-0.012	23.662	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.902	-0.950	25.856	-0.125	-0.125	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.788	0.873	28.486	0.110	0.110	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.063	-0.023	25.987	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.017	0.005	22.833	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.018	-0.006	26.140	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.015	0.015	28.941	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.062	-0.032	28.619	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.024	0.013	25.513	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.961	1.004	28.820	0.049	0.049	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.003	0.015	26.820	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.080	0.036	28.937	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.030	-0.008	30.498	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.852	0.958	29.509	0.113	0.113	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	-0.001	25.235	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.021	-0.002	26.232	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.001	0.004	27.380	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.027	0.006	25.100	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.791	-0.872	22.448	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.054	-0.023	23.342	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.021	-0.011	25.730	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.020	0.025	15.924	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.016	-0.024	21.865	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.811	-0.906	22.715	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.015	-0.017	25.309	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.005	-0.007	21.751	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.907	-0.955	23.531	-0.147	-0.147	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.037	-0.013	25.474	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.018	0.008	25.436	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.887	0.949	20.931	0.214	0.214	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.866	0.960	26.334	0.085	0.085	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.051	-0.024	29.585	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.064	-0.029	27.924	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.022	-0.021	29.981	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.015	-0.009	31.224	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.044	0.033	32.197	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.009	-0.023	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.011	0.016	31.260	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.014	0.006	34.523	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.004	-0.026	34.428	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.001	0.017	34.771	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.006	0.006	29.754	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.002	-0.006	33.656	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.013	0.004	30.246	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.017	0.002	32.736	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.024	0.010	33.117	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.004	-0.025	33.032	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.055	-0.037	34.701	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.026	-0.023	36.650	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.856	-0.888	37.679	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.008	-0.022	37.872	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.033	-0.013	30.795	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.006	0.000	35.760	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.000	0.015	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.011	-0.008	35.253	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.894	0.941	35.467	0.088	0.088	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.085	0.048	29.522	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.029	-0.021	31.320	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.006	-0.005	33.321	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.067	0.032	27.909	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.007	0.002	27.425	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.023	-0.013	26.716	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.773	-0.879	26.748	-0.137	-0.137	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.067	-0.028	22.505	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.024	-0.010	19.804	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.044	-0.021	14.398	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.017	0.006	18.571	0.022	0.022	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.955	0.984	17.207	0.142	0.142	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.020	0.014	14.727	0.027	0.027	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.940	0.946	17.751	0.174	0.174	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.000	0.026	20.766	-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:1:TYR)