FMO DATABASE

FMODB ID: VQRJ1

Calculation Name: 1TF1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TF1

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACN4

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1923486.131058
FMO2-HF: Nuclear repulsion	1852605.931181
FMO2-HF: Total energy	-70880.199877
FMO2-MP2: Total energy	-71082.538608

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:GLY)

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

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.
-0.005	3.354	0.101	-1.364	-2.096	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.000

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	GLU	-1	-0.803	-0.896	3.167	-0.629	1.290	0.033	-0.769	-1.184	0.002
4	A	4	ASN	0	-0.048	-0.023	3.009	0.035	1.030	0.029	-0.369	-0.655	-0.001
5	A	5	LEU	0	0.068	0.024	4.600	-0.153	-0.127	-0.001	-0.012	-0.013	0.000
6	A	6	TYR	0	0.007	-0.011	7.531	0.168	0.168	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.046	0.004	3.366	-0.673	-0.254	0.040	-0.214	-0.244	-0.001
8	A	8	GLN	0	-0.024	-0.038	5.905	0.413	0.413	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.055	0.034	7.177	0.215	0.215	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.016	-0.005	7.374	0.238	0.238	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.030	-0.009	10.258	0.205	0.205	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.820	-0.894	11.347	-0.433	-0.433	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.016	13.112	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.039	-0.028	14.707	0.069	0.069	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.115	-0.053	16.191	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.015	0.008	17.795	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.043	0.020	19.327	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.017	0.014	21.036	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.047	-0.050	23.581	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.036	0.024	23.353	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.028	0.029	22.021	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.919	0.954	25.713	0.141	0.141	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.971	0.991	28.879	0.077	0.077	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.066	0.042	26.102	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.004	0.038	29.143	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.087	-0.050	30.715	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.022	33.020	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.008	-0.001	31.344	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.026	0.000	33.855	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.775	-0.880	31.385	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.037	-0.033	26.618	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.001	0.018	24.047	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.020	-0.026	21.730	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.048	0.018	16.509	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.007	-0.001	16.380	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.022	0.015	10.324	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.845	0.907	11.422	-0.265	-0.265	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.018	-0.019	7.960	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.008	0.007	9.801	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.017	-0.010	11.671	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.789	-0.860	13.917	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.012	0.006	14.302	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.028	-0.002	12.993	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.005	0.002	15.570	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.013	0.002	12.760	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.028	0.015	16.339	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.078	-0.063	19.258	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.052	-0.012	22.956	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.769	-0.865	26.361	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.055	-0.002	29.288	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.962	0.952	32.508	0.077	0.077	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.014	0.005	35.673	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.012	-0.005	36.019	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.020	0.035	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.821	0.866	31.306	0.086	0.086	0.000	0.000	0.000	0.000
56	A	56	MET	0	0.015	0.056	24.435	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.001	-0.012	27.944	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.031	0.032	24.210	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.051	0.034	22.774	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.021	0.017	18.757	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.019	-0.018	16.453	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.050	-0.042	17.503	0.021	0.021	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.738	0.837	12.369	0.078	0.078	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.006	-0.004	18.302	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.041	0.037	18.961	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.017	-0.014	15.912	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.028	-0.023	19.994	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.014	0.006	23.500	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.002	0.024	22.015	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.005	-0.010	23.750	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.005	-0.021	20.040	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.005	-0.004	19.011	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.822	0.888	19.622	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.026	-0.013	20.815	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.046	-0.022	14.439	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.006	-0.002	16.782	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.056	0.031	19.174	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.023	-0.011	17.889	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.054	-0.016	14.531	0.019	0.019	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.001	0.003	18.340	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.842	-0.941	20.023	0.115	0.115	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.900	-0.949	20.201	0.181	0.181	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.816	-0.889	13.983	0.430	0.430	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.014	-0.018	17.896	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.013	-0.002	20.112	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.043	-0.022	17.479	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.053	-0.024	15.563	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.002	0.000	18.067	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.047	0.000	21.019	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.068	-0.044	15.545	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.038	-0.021	18.140	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.018	0.010	20.532	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.025	-0.024	23.529	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.022	0.019	25.301	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.003	0.006	27.049	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.067	-0.046	23.957	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.032	-0.034	29.921	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.008	-0.021	33.200	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.007	0.008	34.605	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.031	-0.006	28.469	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.009	0.014	28.668	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.013	-0.007	28.717	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.837	-0.905	30.339	0.044	0.044	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.018	0.001	23.511	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.005	-0.006	28.845	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.010	-0.020	31.314	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.000	0.012	23.994	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.030	0.012	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.809	0.895	27.763	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.861	-0.924	28.220	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.020	-0.024	22.654	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.821	-0.901	26.261	0.045	0.045	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.025	-0.005	28.223	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.004	0.002	25.965	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.848	0.929	21.314	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.978	-0.972	26.208	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.039	-0.020	29.774	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.011	-0.002	26.120	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.031	-0.007	25.889	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.013	0.016	24.219	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.030	-0.004	27.171	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.803	-0.878	27.362	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.875	0.921	29.351	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.783	-0.860	32.342	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.781	-0.847	29.203	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.013	0.013	24.633	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.009	-0.022	28.024	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.024	0.004	30.688	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.005	0.001	34.469	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.086	-0.029	28.052	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.048	0.016	31.675	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.086	-0.051	26.364	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.002	0.019	27.994	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.032	-0.025	22.783	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.008	-0.017	23.102	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.001	0.005	18.780	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.026	-0.008	16.558	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.013	-0.008	16.068	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.799	-0.878	12.198	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.865	-0.963	15.122	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.103	-0.042	13.709	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.003	0.012	16.656	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.111	-0.065	12.345	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.009	0.003	14.427	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.050	-0.036	10.723	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.014	-0.011	12.126	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.016	0.026	14.811	0.048	0.048	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.012	-0.001	18.446	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.012	-0.015	21.348	0.019	0.019	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.007	0.015	24.356	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.018	-0.021	26.490	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.012	0.003	28.785	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.002	-0.002	32.261	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.012	-0.021	35.508	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.022	-0.007	36.755	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.728	0.820	35.048	0.053	0.053	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.039	-0.006	31.627	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.029	-0.023	36.162	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.847	-0.938	37.818	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.926	-0.923	38.869	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.815	0.897	35.958	0.041	0.041	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.002	-0.003	34.548	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.036	0.027	33.920	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.020	0.007	34.765	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.003	-0.016	32.489	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.064	0.033	30.246	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.870	-0.924	29.750	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.004	0.011	30.765	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.017	-0.007	25.622	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.798	0.878	25.986	0.022	0.022	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.828	-0.895	26.099	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.028	-0.023	24.929	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.019	0.011	21.832	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.855	0.940	21.975	0.035	0.035	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.900	-0.954	23.484	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.049	-0.029	18.962	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.011	-0.005	18.795	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.038	-0.018	19.633	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.032	-0.027	21.500	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.039	-0.011	13.912	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.061	0.048	17.168	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.096	-0.048	18.935	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.849	0.927	18.075	0.084	0.084	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.006	0.007	20.145	0.016	0.016	0.000	0.000	0.000	0.000

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