FMO DATABASE

FMODB ID: JQ159

Calculation Name: 3EET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EET

Chain ID: A

ChEMBL ID:

UniProt ID: Q82IF8

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2787217.346531
FMO2-HF: Nuclear repulsion	2692074.839175
FMO2-HF: Total energy	-95142.507356
FMO2-MP2: Total energy	-95419.639511

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:-4:TYR)

Summations of interaction energy for fragment #1(A:-4: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.
-49.011	-29.747	31.841	-18.42	-32.683	-0.04

Interaction energy analysis for fragmet #1(A:-4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.039

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	5	GLU	-1	-0.815	-0.893	47.057	0.017	0.017	0.000	0.000	0.000	0.000
4	A	6	GLN	0	0.042	0.034	39.029	0.000	0.000	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.055	0.023	40.466	0.000	0.000	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.061	0.027	41.614	0.001	0.001	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.037	0.010	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.028	0.002	35.594	0.001	0.001	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.771	0.864	38.700	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.021	0.000	39.924	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.014	0.002	35.321	0.001	0.001	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.015	-0.010	36.612	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.781	-0.853	38.409	0.023	0.023	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.005	0.001	37.035	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.822	0.879	32.336	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.808	0.894	35.330	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.900	0.925	37.820	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.010	-0.007	31.934	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.048	-0.020	32.822	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.846	-0.907	34.892	0.022	0.022	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.009	0.000	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.040	-0.022	37.147	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.068	-0.029	36.599	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.068	0.041	34.824	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.050	0.011	29.450	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	HIS	0	-0.008	-0.001	26.755	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.015	0.003	31.377	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.814	0.894	33.857	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.035	0.018	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.004	-0.006	36.511	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.029	0.015	39.016	0.001	0.001	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.043	0.005	37.790	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.030	0.013	41.234	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.834	0.906	43.114	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.005	0.003	39.103	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.851	0.908	43.696	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.901	-0.947	46.251	0.017	0.017	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.909	-0.929	45.036	0.021	0.021	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.059	-0.069	42.430	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.023	0.038	47.175	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.067	-0.028	43.973	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.043	0.006	45.478	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.828	-0.920	42.672	0.025	0.025	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.042	0.014	40.658	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.008	0.014	40.043	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.056	0.023	40.046	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.043	-0.007	35.546	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.804	-0.898	35.491	0.034	0.034	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.001	0.006	35.041	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.891	0.931	32.352	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.817	0.881	31.225	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.008	0.009	30.316	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.009	0.009	30.079	0.003	0.003	0.000	0.000	0.000	0.000
54	A	56	MET	0	-0.058	-0.023	27.674	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.006	0.006	25.984	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.796	-0.860	25.216	0.047	0.047	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.019	0.009	24.438	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.041	-0.016	25.415	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.002	-0.008	28.760	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.755	-0.850	24.644	0.072	0.072	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.002	-0.008	26.996	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.818	0.885	26.475	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.044	0.026	28.359	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.042	0.048	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	SER	0	0.019	0.008	33.311	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.005	-0.007	33.392	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.001	0.007	31.399	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.045	-0.043	30.045	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.040	0.027	30.102	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.804	0.903	22.749	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.850	-0.915	25.618	0.055	0.055	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.843	0.902	23.630	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.032	0.036	20.506	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.017	-0.004	23.287	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.050	-0.019	19.930	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.794	0.874	16.761	-0.105	-0.105	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.951	0.967	18.551	0.019	0.019	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.041	0.027	12.691	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.020	0.000	16.129	0.005	0.005	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.742	0.854	11.074	0.297	0.297	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.013	-0.024	17.257	0.031	0.031	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.064	0.035	18.057	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.064	-0.020	20.383	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.854	0.891	21.290	0.165	0.165	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.005	0.000	19.856	0.015	0.015	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.917	-0.934	22.687	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.053	-0.064	22.367	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.004	-0.002	21.855	0.012	0.012	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.011	0.011	18.829	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.033	0.023	14.638	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.031	0.031	9.927	0.032	0.032	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.009	-0.006	11.168	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.770	0.880	12.353	0.233	0.233	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.016	-0.009	11.446	0.108	0.108	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.728	-0.827	8.744	-0.687	-0.687	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.010	-0.003	12.101	0.101	0.101	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.049	0.020	14.776	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.923	-0.962	18.136	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.044	0.013	19.991	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.063	-0.024	22.200	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.043	-0.009	16.748	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.967	0.980	18.574	0.016	0.016	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.056	0.010	14.821	0.037	0.037	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.062	-0.020	13.135	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	107	TRP	0	0.007	-0.032	8.256	0.040	0.040	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.834	-0.879	6.515	0.846	0.846	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.006	-0.031	5.726	-0.649	-0.649	0.000	0.000	0.000	0.000
108	A	110	HIS	0	-0.042	-0.020	6.062	0.577	0.577	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.005	-0.023	7.131	-0.492	-0.492	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.889	-0.921	9.945	0.031	0.031	0.000	0.000	0.000	0.000
111	A	113	GLN	0	0.000	-0.008	12.188	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.011	0.012	12.984	0.036	0.036	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.856	-0.911	14.848	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.006	0.010	14.797	0.009	0.009	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.032	0.006	13.205	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.017	-0.005	16.000	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.050	0.027	14.245	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.003	0.008	10.151	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.015	-0.017	13.920	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.944	-0.970	17.458	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.772	0.858	9.545	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.045	-0.038	13.683	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.956	-0.963	17.393	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.058	-0.002	17.007	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.943	0.961	21.250	0.084	0.084	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.019	-0.005	19.685	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.031	-0.009	19.302	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.911	-0.963	19.973	-0.123	-0.123	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.811	0.891	17.866	0.120	0.120	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.011	0.006	13.185	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.026	0.003	12.325	0.028	0.028	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.052	-0.021	7.903	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.055	0.027	6.551	0.308	0.308	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.790	0.914	2.518	-11.912	-8.040	7.974	-3.158	-8.688	0.032
135	A	137	TYR	0	-0.051	-0.062	2.530	0.962	2.354	0.382	-0.496	-1.277	-0.004
136	A	138	VAL	0	-0.011	-0.002	2.307	-3.942	-2.287	2.980	-1.344	-3.290	-0.010
137	A	139	PHE	0	0.020	0.001	4.680	-0.125	0.000	-0.001	-0.018	-0.107	0.000
138	A	140	ARG	1	0.796	0.858	8.271	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.805	-0.891	11.494	-0.060	-0.060	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.002	-0.015	15.131	0.038	0.038	0.000	0.000	0.000	0.000
141	A	143	GLY	0	-0.006	-0.004	14.437	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.829	-0.867	12.846	0.214	0.214	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.011	0.005	6.426	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	146	MET	0	-0.067	-0.023	9.817	0.014	0.014	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.005	-0.007	7.649	0.024	0.024	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.031	0.005	2.929	-4.175	-0.799	2.075	-1.373	-4.078	0.020
147	A	149	SER	0	0.007	-0.014	2.808	0.537	2.308	0.136	-0.695	-1.212	0.001
148	A	150	THR	0	-0.006	0.016	1.798	-21.169	-23.262	13.663	-6.198	-5.372	-0.045
149	A	151	SER	0	-0.020	-0.022	3.569	1.216	1.522	0.010	-0.117	-0.199	-0.001
150	A	152	TRP	0	0.028	-0.007	6.938	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.691	-0.813	10.499	-0.480	-0.480	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.034	0.020	14.028	0.025	0.025	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.009	-0.004	17.021	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.040	-0.014	19.298	0.013	0.013	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.037	-0.017	19.005	0.016	0.016	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.071	0.034	16.468	0.025	0.025	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.016	0.020	19.706	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.854	0.893	21.067	0.128	0.128	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.005	0.006	21.078	0.011	0.011	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.009	-0.025	22.001	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.037	0.022	18.719	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.012	0.036	17.378	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.034	0.018	14.325	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	166	PRO	0	-0.010	-0.015	11.116	0.031	0.031	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.789	-0.868	10.201	-0.879	-0.879	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.924	-0.958	13.502	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.030	0.024	17.022	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	170	PRO	0	-0.070	-0.049	20.466	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.012	-0.001	19.721	0.013	0.013	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.022	0.029	16.466	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.018	-0.015	13.659	0.037	0.037	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.048	-0.033	14.744	0.017	0.017	0.000	0.000	0.000	0.000
173	A	175	GLY	0	-0.003	0.007	13.608	0.014	0.014	0.000	0.000	0.000	0.000
174	A	176	VAL	0	0.000	-0.012	12.618	0.037	0.037	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.008	0.003	15.302	0.053	0.053	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.791	-0.871	18.662	-0.183	-0.183	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.765	0.859	14.549	0.530	0.530	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.006	0.000	16.402	0.039	0.039	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.010	0.003	20.550	0.027	0.027	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.057	-0.024	22.708	0.021	0.021	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.074	-0.041	21.240	0.009	0.009	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.920	-0.952	25.046	-0.121	-0.121	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.046	-0.011	21.498	0.009	0.009	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.020	-0.027	22.878	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.033	-0.013	18.852	0.006	0.006	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.865	-0.916	21.988	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.095	-0.054	22.102	0.021	0.021	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.019	-0.014	16.134	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.002	0.020	17.502	0.013	0.013	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.761	-0.857	14.442	-0.238	-0.238	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.943	-0.964	14.836	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.046	-0.016	14.298	0.032	0.032	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.033	0.019	13.947	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.049	-0.032	13.224	0.028	0.028	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.790	0.865	5.752	-0.894	-0.894	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.027	0.009	11.969	0.031	0.031	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.011	0.016	8.126	0.070	0.070	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.016	-0.009	4.756	-0.214	-0.128	-0.001	-0.002	-0.082	0.000
199	A	201	ALA	0	0.005	-0.007	6.508	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.821	-0.906	2.265	-2.834	0.443	2.018	-2.140	-3.155	-0.011
201	A	203	GLU	-1	-0.697	-0.797	2.708	-2.661	0.354	0.670	-1.303	-2.382	-0.007
202	A	204	LEU	0	-0.050	-0.016	3.944	0.135	0.276	0.002	-0.007	-0.137	0.000
203	A	205	LEU	0	-0.020	-0.013	5.433	0.112	0.112	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.026	-0.013	2.423	-3.132	-0.903	1.935	-1.547	-2.616	-0.015
205	A	207	LEU	0	-0.014	-0.010	4.746	0.106	0.191	-0.001	-0.019	-0.065	0.000
206	A	208	GLY	0	0.000	0.018	7.697	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.018	-0.008	9.781	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.025	-0.021	11.222	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.021	-0.015	12.053	0.019	0.019	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.019	0.014	12.447	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.002	0.010	12.524	0.017	0.017	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.018	-0.005	12.127	0.028	0.028	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.003	0.002	7.878	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.018	-0.011	11.046	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.016	-0.025	8.327	0.130	0.130	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.010	0.006	9.948	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	219	GLN	0	0.004	0.009	9.722	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.749	0.820	10.037	0.673	0.673	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.026	0.021	12.177	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	222	TYR	0	0.022	0.015	13.283	0.022	0.022	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.010	-0.022	16.767	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.067	0.028	20.292	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	225	SER	0	-0.040	-0.033	23.224	0.009	0.009	0.000	0.000	0.000	0.000
224	A	226	GLY	0	-0.035	-0.007	25.190	0.009	0.009	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.927	0.977	21.797	0.160	0.160	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.028	0.021	17.769	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.063	-0.042	17.464	0.006	0.006	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.758	-0.833	10.386	-0.842	-0.842	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.040	0.024	11.081	0.086	0.086	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.007	0.000	7.245	-0.176	-0.176	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.815	-0.872	5.998	0.587	0.587	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.021	-0.002	5.158	-0.575	-0.548	-0.001	-0.003	-0.023	0.000
233	A	235	VAL	0	-0.022	-0.004	5.216	0.127	0.127	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.027	0.005	7.214	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.027	0.018	10.100	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.010	0.002	12.074	-0.060	-0.060	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.907	-0.940	14.665	0.184	0.184	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.783	0.864	11.659	-0.279	-0.279	0.000	0.000	0.000	0.000
239	A	241	TYR	0	-0.014	-0.001	14.354	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.922	0.959	16.502	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.038	0.027	13.879	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.071	-0.032	16.608	0.008	0.008	0.000	0.000	0.000	0.000
243	A	245	TYR	0	0.038	-0.011	15.856	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.014	-0.011	21.436	0.014	0.014	0.000	0.000	0.000	0.000
245	A	247	LEU	0	0.029	0.014	23.687	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	248	PRO	0	-0.027	-0.015	27.023	0.006	0.006	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.027	0.020	30.496	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.965	0.990	33.247	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)