FMO DATABASE

FMODB ID: LNV49

Calculation Name: 3E7D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7D

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YRF5

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2073029.448321
FMO2-HF: Nuclear repulsion	1999151.927511
FMO2-HF: Total energy	-73877.520809
FMO2-MP2: Total energy	-74093.684509

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.
-24.914	-21.588	14.147	-6.04	-11.434	0.032

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 : 0.066 / q_NPA : 0.037

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	6	ARG	1	0.914	0.942	2.013	-25.686	-22.631	14.149	-6.014	-11.190	0.032
4	A	7	ASP	-1	-0.768	-0.876	4.579	-0.859	-0.664	-0.001	-0.020	-0.175	0.000
5	A	8	GLY	0	0.023	0.014	7.735	-0.284	-0.284	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.047	-0.034	9.305	0.079	0.079	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.026	0.001	8.841	0.042	0.042	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.054	-0.031	4.477	-0.018	0.058	-0.001	-0.006	-0.069	0.000
9	A	12	TYR	0	0.022	0.029	8.703	0.285	0.285	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.798	-0.886	12.259	-0.645	-0.645	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.908	0.959	7.627	0.933	0.933	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.032	-0.027	11.123	0.149	0.149	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.010	-0.013	12.508	0.125	0.125	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.033	-0.010	14.284	0.077	0.077	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.016	-0.004	10.464	0.034	0.034	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.004	0.007	15.062	0.056	0.056	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.806	0.858	17.757	0.394	0.394	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.046	-0.002	17.478	0.028	0.028	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.944	-0.970	15.804	-0.207	-0.207	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.027	-0.018	20.094	0.023	0.023	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.825	-0.887	22.712	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.006	-0.015	23.648	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.825	0.899	27.794	0.116	0.116	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.040	-0.017	29.322	0.010	0.010	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.018	-0.005	28.355	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.047	0.039	31.476	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.050	0.015	31.175	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.880	-0.937	30.822	-0.173	-0.173	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.017	0.005	30.391	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.773	-0.845	24.706	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.989	0.981	24.651	0.261	0.261	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.024	-0.003	24.284	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.043	0.017	24.927	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.008	0.007	20.005	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.896	0.939	18.683	0.455	0.455	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.001	-0.004	20.910	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.038	0.032	18.386	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.037	-0.029	13.791	0.046	0.046	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.053	-0.023	16.575	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.111	-0.040	18.754	0.022	0.022	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.015	0.020	16.294	0.022	0.022	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.005	0.005	16.931	0.039	0.039	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.076	0.028	18.225	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.828	-0.893	20.895	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.012	0.002	23.402	0.013	0.013	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.008	-0.005	25.026	0.005	0.005	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.035	-0.015	26.808	0.009	0.009	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.844	-0.911	28.785	-0.116	-0.116	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.078	-0.019	26.544	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.024	0.019	30.686	0.008	0.008	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.025	-0.034	32.650	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.033	0.049	36.169	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.858	-0.962	38.007	-0.127	-0.127	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.006	0.011	37.629	0.003	0.003	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.007	0.004	35.616	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.040	0.012	33.212	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.873	0.914	33.906	0.126	0.126	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.011	0.008	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.054	0.019	34.764	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.816	0.897	28.854	0.218	0.218	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.030	-0.022	34.185	0.003	0.003	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.066	0.041	37.701	0.003	0.003	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.029	-0.015	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.013	-0.015	33.639	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.022	0.005	36.315	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.042	0.025	37.378	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.061	-0.015	37.539	0.002	0.002	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.011	0.010	36.518	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.002	-0.015	31.250	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.006	0.007	34.874	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.023	0.003	32.122	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.729	-0.870	32.979	-0.152	-0.152	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.016	-0.013	31.011	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.892	0.930	26.561	0.198	0.198	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.004	-0.005	25.105	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.023	0.000	25.909	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.011	-0.011	27.655	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.871	-0.924	24.991	-0.244	-0.244	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.018	0.024	23.034	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.015	-0.006	23.371	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.026	-0.020	21.465	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.994	0.978	23.943	0.230	0.230	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.011	0.013	23.087	0.014	0.014	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.793	0.883	21.949	0.361	0.361	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.059	-0.018	26.277	0.008	0.008	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.030	-0.006	29.912	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.013	0.008	32.215	0.008	0.008	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.907	-0.943	34.083	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.074	-0.039	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.983	0.977	33.741	0.127	0.127	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.022	0.005	30.296	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.040	-0.017	33.697	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.009	-0.020	33.821	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.026	-0.014	35.904	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.001	0.010	35.383	0.007	0.007	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.034	-0.013	35.955	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.790	-0.858	38.308	-0.090	-0.090	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.006	-0.011	41.743	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.017	-0.026	44.243	0.005	0.005	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.033	0.019	41.679	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.081	-0.050	43.372	0.002	0.002	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.798	-0.880	45.614	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.020	-0.016	46.508	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.037	0.009	45.386	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.806	0.873	47.435	0.063	0.063	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.800	0.911	50.135	0.072	0.072	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.040	-0.016	46.837	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.005	0.024	50.774	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.044	0.030	44.941	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.008	-0.026	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.984	0.982	40.857	0.081	0.081	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.021	-0.008	37.532	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.012	0.026	39.750	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.066	0.026	42.708	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.023	-0.009	40.004	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.013	0.019	39.796	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.783	-0.868	43.144	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.024	-0.017	43.002	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	TRP	0	-0.025	-0.028	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.019	0.017	43.276	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.029	-0.017	45.761	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.038	-0.018	41.759	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.010	0.001	42.123	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.887	-0.923	42.974	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.006	-0.005	42.826	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.077	-0.055	38.984	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.022	-0.008	33.140	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.019	0.013	35.669	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.008	-0.005	31.449	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.008	-0.004	33.018	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.054	0.008	30.190	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.123	-0.078	29.837	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.000	-0.002	32.096	0.008	0.008	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.034	0.019	35.419	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.033	0.018	38.093	0.002	0.002	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.018	0.005	38.013	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.021	-0.002	37.246	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.031	0.003	40.149	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.831	0.899	43.316	0.081	0.081	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.004	-0.012	40.014	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.009	0.006	41.431	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.847	-0.912	46.108	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.032	-0.015	45.337	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.036	-0.020	43.799	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.843	-0.906	48.288	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.074	-0.029	51.303	0.003	0.003	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.011	0.000	51.878	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.048	-0.020	48.052	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.005	-0.002	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.915	0.958	45.678	0.082	0.082	0.000	0.000	0.000	0.000
151	A	154	PRO	0	-0.014	0.002	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.003	0.007	39.524	0.004	0.004	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.079	-0.041	33.789	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.003	0.006	37.288	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.017	-0.010	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.037	0.013	33.839	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.032	-0.019	28.889	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	161	PRO	0	0.002	0.014	30.238	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.012	0.010	27.748	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.012	0.005	31.043	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.028	-0.046	30.608	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.016	0.009	35.307	0.006	0.006	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.038	0.022	37.916	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.011	0.000	34.009	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.006	0.003	35.665	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.808	-0.908	36.611	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.007	-0.018	38.502	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.787	0.893	31.976	0.133	0.133	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.769	-0.853	37.668	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.847	-0.905	39.856	-0.074	-0.074	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.061	-0.030	37.333	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.030	-0.021	38.692	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.015	0.007	40.622	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	ASN	0	0.026	0.007	44.272	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.005	0.010	42.287	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.731	0.824	43.956	0.076	0.076	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.006	0.007	46.674	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.038	0.001	41.293	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.029	0.017	39.413	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.002	-0.012	37.042	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.005	-0.010	31.144	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.019	0.001	32.775	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.017	0.008	27.465	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.831	0.881	30.653	0.102	0.102	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.058	0.032	31.490	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.931	0.956	31.441	0.071	0.071	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.777	0.851	24.578	0.138	0.138	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.058	0.007	26.987	0.007	0.007	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.033	0.014	26.183	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.002	-0.006	25.815	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.024	0.026	21.098	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	195	MET	0	0.018	0.023	23.090	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.033	0.003	24.727	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.023	0.011	24.357	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.048	-0.013	21.973	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.041	0.016	23.650	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.035	0.015	27.016	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.009	-0.004	23.021	0.008	0.008	0.000	0.000	0.000	0.000
199	A	202	ALA	0	0.004	0.017	24.558	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.050	-0.003	25.782	0.009	0.009	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.017	0.010	27.738	0.009	0.009	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.008	0.006	26.234	-0.017	-0.017	0.000	0.000	0.000	0.000

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