FMO DATABASE

FMODB ID: VQ211

Calculation Name: 4UDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UDS

Chain ID: A

ChEMBL ID:

UniProt ID:

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	-1994933.502677
FMO2-HF: Nuclear repulsion	1920512.915545
FMO2-HF: Total energy	-74420.587132
FMO2-MP2: Total energy	-74635.379615

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:15:ALA)

Summations of interaction energy for fragment #1(A:15:ALA)

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.
-6.161	-1.693	0.722	-2.163	-3.026	0.004

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.012

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	17	THR	0	0.031	0.001	3.237	-3.779	-1.209	0.104	-1.239	-1.435	0.007
4	A	18	GLU	-1	-0.910	-0.950	2.741	-3.399	-2.231	0.612	-0.599	-1.180	-0.004
5	A	19	ASN	0	-0.043	-0.022	3.535	0.020	0.750	0.006	-0.325	-0.411	0.001
6	A	20	ILE	0	-0.024	-0.006	5.414	0.330	0.330	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.012	0.007	7.091	0.081	0.081	0.000	0.000	0.000	0.000
8	A	22	GLY	0	0.048	0.027	7.686	0.074	0.074	0.000	0.000	0.000	0.000
9	A	23	CYS	0	-0.027	-0.010	9.088	0.115	0.115	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.001	-0.007	11.222	0.063	0.063	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.025	-0.004	12.309	0.034	0.034	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.804	-0.891	13.519	-0.297	-0.297	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.055	-0.046	15.310	0.032	0.032	0.000	0.000	0.000	0.000
14	A	28	PHE	0	-0.012	-0.005	16.125	0.025	0.025	0.000	0.000	0.000	0.000
15	A	29	VAL	0	-0.007	-0.008	18.106	0.013	0.013	0.000	0.000	0.000	0.000
16	A	30	LYS	1	0.889	0.959	19.634	0.154	0.154	0.000	0.000	0.000	0.000
17	A	31	ASN	0	-0.043	-0.016	21.213	0.002	0.002	0.000	0.000	0.000	0.000
18	A	32	GLY	0	0.055	0.048	22.288	0.010	0.010	0.000	0.000	0.000	0.000
19	A	33	TYR	0	-0.095	-0.116	19.745	0.002	0.002	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.878	0.920	22.231	0.003	0.003	0.000	0.000	0.000	0.000
21	A	35	ALA	0	0.006	0.014	24.381	0.008	0.008	0.000	0.000	0.000	0.000
22	A	36	THR	0	0.024	0.016	17.716	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	37	THR	0	0.017	-0.007	20.110	0.013	0.013	0.000	0.000	0.000	0.000
24	A	38	ILE	0	0.089	0.032	15.342	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.885	-0.927	16.499	0.048	0.048	0.000	0.000	0.000	0.000
26	A	40	MET	0	0.025	0.016	17.660	0.000	0.000	0.000	0.000	0.000	0.000
27	A	41	ILE	0	0.002	-0.007	12.435	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	42	ALA	0	0.005	0.002	13.020	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.040	-0.020	13.566	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	44	ARG	1	0.843	0.918	13.128	0.227	0.227	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.030	0.010	9.189	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.009	0.029	9.398	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.044	-0.023	8.731	0.092	0.092	0.000	0.000	0.000	0.000
34	A	48	THR	0	0.050	0.018	12.694	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	49	LYS	1	0.874	0.904	14.953	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	50	GLY	0	0.006	0.007	17.138	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.008	0.000	11.671	0.033	0.033	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.027	0.016	11.779	0.088	0.088	0.000	0.000	0.000	0.000
39	A	53	TYR	0	-0.019	-0.018	12.858	0.023	0.023	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.038	-0.016	12.662	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	55	TYR	0	-0.053	0.004	6.813	0.274	0.274	0.000	0.000	0.000	0.000
42	A	56	PHE	0	0.046	0.011	8.484	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.972	0.995	13.261	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	58	THR	0	0.012	-0.017	16.649	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	59	LYS	1	0.919	0.954	16.450	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.761	-0.828	17.287	0.035	0.035	0.000	0.000	0.000	0.000
47	A	61	ALA	0	0.020	0.029	15.316	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	62	ILE	0	-0.021	-0.001	12.379	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	63	MET	0	0.013	0.012	14.001	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	64	LEU	0	-0.041	-0.021	16.748	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.056	0.045	8.469	0.015	0.015	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.038	-0.032	11.604	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.023	-0.016	14.011	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	68	GLU	-1	-0.860	-0.936	14.191	0.015	0.015	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.904	-0.953	9.084	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.019	-0.017	13.542	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.880	-0.932	16.849	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	72	LYS	1	0.965	0.994	10.541	0.349	0.349	0.000	0.000	0.000	0.000
59	A	73	TYR	0	-0.055	-0.054	10.093	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	74	ILE	0	-0.031	-0.016	16.872	0.004	0.004	0.000	0.000	0.000	0.000
61	A	75	VAL	0	-0.020	-0.024	20.306	0.010	0.010	0.000	0.000	0.000	0.000
62	A	76	ASP	-1	-0.820	-0.896	18.527	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	77	PRO	0	-0.064	-0.044	19.725	0.008	0.008	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.033	-0.001	22.449	0.004	0.004	0.000	0.000	0.000	0.000
65	A	79	ASP	-1	-0.876	-0.940	25.787	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.888	-0.939	24.673	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	81	TYR	0	-0.021	-0.030	23.939	0.005	0.005	0.000	0.000	0.000	0.000
68	A	82	MET	0	-0.033	-0.005	27.888	0.001	0.001	0.000	0.000	0.000	0.000
69	A	83	ALA	0	0.009	0.011	30.604	0.005	0.005	0.000	0.000	0.000	0.000
70	A	84	ASN	0	-0.007	-0.015	28.906	0.008	0.008	0.000	0.000	0.000	0.000
71	A	85	ALA	0	-0.060	0.000	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	86	GLY	0	0.005	0.030	33.443	0.003	0.003	0.000	0.000	0.000	0.000
73	A	87	PRO	0	-0.035	-0.043	37.177	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.056	0.023	39.927	0.001	0.001	0.000	0.000	0.000	0.000
75	A	89	ALA	0	0.047	0.025	38.301	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	90	ASP	-1	-0.835	-0.910	37.704	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	91	ALA	0	-0.018	-0.019	36.551	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.823	0.900	33.819	0.051	0.051	0.000	0.000	0.000	0.000
79	A	93	LEU	0	0.037	0.031	32.926	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	94	VAL	0	-0.021	-0.016	33.082	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	95	LYS	1	0.914	0.965	27.352	0.094	0.094	0.000	0.000	0.000	0.000
82	A	96	PHE	0	0.059	0.014	27.567	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	97	ILE	0	0.018	0.020	28.332	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	98	ASN	0	-0.061	-0.050	28.563	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	99	MET	0	-0.024	0.001	22.611	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	100	GLN	0	0.029	0.014	23.715	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	101	ALA	0	0.000	0.005	24.471	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	102	LEU	0	-0.061	-0.031	20.513	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.013	0.017	18.586	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	104	GLY	0	0.036	0.025	20.013	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	105	VAL	0	-0.075	-0.040	20.891	0.000	0.000	0.000	0.000	0.000	0.000
92	A	106	THR	0	-0.069	-0.053	16.767	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.898	0.968	12.827	0.331	0.331	0.000	0.000	0.000	0.000
94	A	108	PRO	0	0.074	0.051	16.786	0.014	0.014	0.000	0.000	0.000	0.000
95	A	109	GLN	0	-0.036	-0.031	14.252	0.043	0.043	0.000	0.000	0.000	0.000
96	A	110	HIS	0	0.014	0.005	12.157	0.038	0.038	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.030	0.012	17.347	0.019	0.019	0.000	0.000	0.000	0.000
98	A	112	LEU	0	-0.009	-0.008	20.856	0.015	0.015	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.038	-0.010	16.684	0.015	0.015	0.000	0.000	0.000	0.000
100	A	114	LEU	0	0.017	0.006	20.496	0.014	0.014	0.000	0.000	0.000	0.000
101	A	115	ILE	0	-0.007	0.014	22.861	0.010	0.010	0.000	0.000	0.000	0.000
102	A	116	LEU	0	-0.016	-0.014	24.770	0.008	0.008	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.011	-0.003	21.355	0.007	0.007	0.000	0.000	0.000	0.000
104	A	118	SER	0	-0.010	0.012	24.682	0.010	0.010	0.000	0.000	0.000	0.000
105	A	119	ILE	0	-0.023	-0.013	27.253	0.005	0.005	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.798	-0.892	29.024	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	121	PHE	0	-0.062	-0.025	30.608	0.002	0.002	0.000	0.000	0.000	0.000
108	A	122	SER	0	-0.020	0.000	25.464	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	GLY	0	-0.001	0.004	26.307	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	THR	0	0.013	-0.012	23.029	0.003	0.003	0.000	0.000	0.000	0.000
111	A	125	GLY	0	0.002	0.011	25.279	0.007	0.007	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.917	-0.976	26.601	0.004	0.004	0.000	0.000	0.000	0.000
113	A	127	ASP	-1	-0.897	-0.941	23.715	0.034	0.034	0.000	0.000	0.000	0.000
114	A	128	ILE	0	0.007	-0.009	20.919	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	129	GLH	0	-0.039	-0.033	23.409	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.958	0.985	26.158	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.920	0.964	17.523	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	132	ALA	0	0.056	0.025	22.859	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	133	LYS	1	0.877	0.924	23.931	0.018	0.018	0.000	0.000	0.000	0.000
120	A	134	ALA	0	-0.071	-0.024	25.275	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	135	ILE	0	0.042	0.028	20.159	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	136	TYR	0	-0.048	-0.040	24.313	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	137	ARG	1	0.949	0.961	26.825	0.024	0.024	0.000	0.000	0.000	0.000
124	A	138	ARG	1	0.853	0.923	21.721	0.070	0.070	0.000	0.000	0.000	0.000
125	A	139	MET	0	-0.004	0.011	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	140	TYR	0	-0.019	-0.011	27.484	0.000	0.000	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.020	0.000	30.903	0.001	0.001	0.000	0.000	0.000	0.000
128	A	142	HIS	0	-0.030	-0.007	27.865	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.015	-0.004	30.808	0.000	0.000	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.874	-0.926	33.352	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	145	GLN	0	0.055	0.019	34.369	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	LEU	0	-0.060	-0.018	33.438	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	ILE	0	-0.042	-0.028	36.516	0.001	0.001	0.000	0.000	0.000	0.000
134	A	148	ALA	0	0.065	0.028	39.203	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	GLN	0	-0.075	-0.029	39.320	0.003	0.003	0.000	0.000	0.000	0.000
136	A	150	GLY	0	0.066	0.002	40.711	0.001	0.001	0.000	0.000	0.000	0.000
137	A	151	GLN	0	-0.086	-0.048	42.311	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	THR	0	-0.053	-0.008	44.327	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	GLU	-1	-0.881	-0.958	42.193	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	154	GLY	0	-0.016	0.006	46.250	0.000	0.000	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.046	-0.015	42.726	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.060	-0.022	38.861	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.870	0.923	44.684	0.034	0.034	0.000	0.000	0.000	0.000
144	A	158	SER	0	0.041	0.006	46.009	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	159	ASP	-1	-0.870	-0.911	48.424	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	160	SER	0	0.005	-0.006	45.007	0.000	0.000	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.037	0.029	44.718	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	162	SER	0	-0.005	-0.027	40.299	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.864	-0.922	38.939	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.950	-0.992	38.963	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	165	LEU	0	-0.012	-0.020	39.964	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.015	0.008	35.402	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	167	SER	0	-0.015	-0.010	35.173	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	168	ILE	0	-0.028	0.001	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	169	VAL	0	-0.003	0.008	32.848	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	170	MET	0	-0.012	0.006	28.077	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.016	0.009	31.427	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	172	ALA	0	-0.012	-0.006	33.071	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	173	HIS	0	-0.050	-0.052	28.701	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	174	ASP	-1	-0.818	-0.895	28.205	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	175	GLY	0	-0.006	-0.011	29.021	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.017	-0.015	28.958	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.010	0.005	22.788	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.010	-0.015	26.716	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.869	-0.942	28.239	-0.067	-0.067	0.000	0.000	0.000	0.000
166	A	180	TRP	0	-0.056	-0.013	21.321	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	181	TYR	0	-0.018	-0.033	20.298	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	182	ARG	1	0.855	0.943	26.443	0.065	0.065	0.000	0.000	0.000	0.000
169	A	183	ARG	1	0.955	0.977	29.872	0.063	0.063	0.000	0.000	0.000	0.000
170	A	184	PRO	0	0.036	0.026	25.975	0.000	0.000	0.000	0.000	0.000	0.000
171	A	185	ASN	0	-0.058	-0.040	27.931	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	186	GLU	-1	-0.968	-0.974	30.141	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	187	LEU	0	-0.026	0.002	29.002	0.001	0.001	0.000	0.000	0.000	0.000
174	A	188	THR	0	0.029	0.006	26.329	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	189	GLY	0	0.055	0.014	24.968	0.005	0.005	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.931	0.954	25.110	0.135	0.135	0.000	0.000	0.000	0.000
177	A	191	THR	0	-0.006	0.018	28.457	0.002	0.002	0.000	0.000	0.000	0.000
178	A	192	LEU	0	0.055	0.012	31.081	0.005	0.005	0.000	0.000	0.000	0.000
179	A	193	THR	0	0.044	0.038	29.545	0.002	0.002	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.948	0.970	32.083	0.063	0.063	0.000	0.000	0.000	0.000
181	A	195	ALA	0	0.030	0.008	35.432	0.003	0.003	0.000	0.000	0.000	0.000
182	A	196	LEU	0	0.044	0.034	31.582	0.003	0.003	0.000	0.000	0.000	0.000
183	A	197	ARG	1	0.968	0.977	32.389	0.080	0.080	0.000	0.000	0.000	0.000
184	A	198	SER	0	-0.061	-0.037	36.175	0.003	0.003	0.000	0.000	0.000	0.000
185	A	199	VAL	0	-0.005	0.004	39.035	0.003	0.003	0.000	0.000	0.000	0.000
186	A	200	LEU	0	-0.006	0.001	34.763	0.002	0.002	0.000	0.000	0.000	0.000
187	A	201	LEU	0	-0.044	-0.023	38.497	0.001	0.001	0.000	0.000	0.000	0.000
188	A	202	ASN	0	-0.023	-0.021	40.989	0.004	0.004	0.000	0.000	0.000	0.000
189	A	203	GLY	0	0.001	0.032	42.938	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	LEU	0	-0.019	-0.033	43.257	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.030	0.004	46.106	0.000	0.000	0.000	0.000	0.000	0.000
192	A	206	VAL	0	0.038	0.025	49.304	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)