FMO DATABASE

FMODB ID: KG7Q3

Calculation Name: 2FD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZ91

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	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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1694932.745864
FMO2-HF: Nuclear repulsion	1627573.174015
FMO2-HF: Total energy	-67359.571849
FMO2-MP2: Total energy	-67555.665242

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:MET)

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

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.
-3.355	-1.154	-0.035	-1.065	-1.101	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.013

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	ASP	-1	-0.757	-0.848	3.753	-2.593	-0.392	-0.035	-1.065	-1.101	0.004
4	A	4	LYS	1	0.948	0.962	6.619	-0.582	-0.582	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.981	1.019	9.818	0.370	0.370	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.011	-0.031	8.210	0.136	0.136	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.004	-0.001	6.804	-0.152	-0.152	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.033	-0.040	9.659	0.059	0.059	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.793	0.863	13.251	0.137	0.137	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.022	0.014	11.309	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.853	0.922	12.616	-0.408	-0.408	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.021	-0.002	14.906	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.026	0.009	16.180	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.019	0.021	16.563	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.008	0.004	17.500	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.009	-0.012	20.507	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.017	-0.018	19.231	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.027	-0.011	20.696	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.031	0.015	23.157	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.033	0.002	24.752	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.050	-0.030	22.988	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.979	-0.981	25.816	0.118	0.118	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.755	0.841	28.617	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.027	0.041	30.150	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.015	-0.048	29.602	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.061	-0.028	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.890	-0.933	33.245	0.056	0.056	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.013	0.031	28.312	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.016	-0.020	30.213	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.025	-0.008	25.620	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.008	-0.007	25.966	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.744	-0.831	26.816	0.088	0.088	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.023	0.027	22.114	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.046	-0.022	20.288	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.025	0.009	22.005	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.007	0.000	22.962	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.006	0.013	18.059	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.007	0.011	18.025	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.112	-0.050	16.081	0.023	0.023	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.032	0.000	20.113	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.062	0.018	22.196	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.009	0.004	24.877	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.014	-0.006	20.956	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.019	0.006	21.121	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.050	0.006	22.201	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.052	-0.003	20.161	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.094	-0.043	14.922	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.025	0.002	18.338	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.026	0.011	22.823	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.025	-0.002	26.406	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.861	0.923	26.503	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.841	-0.924	27.319	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.028	-0.005	25.656	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.033	-0.005	21.322	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.022	-0.013	23.392	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.002	0.015	25.606	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.718	-0.818	18.351	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.015	-0.020	21.117	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.003	-0.013	22.183	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.920	-0.973	23.225	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.045	-0.016	15.867	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.001	-0.001	20.565	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.028	-0.017	22.210	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.006	-0.011	21.840	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.888	0.942	16.231	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.845	0.907	20.863	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.918	0.946	24.414	0.096	0.096	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.873	-0.919	17.645	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.006	-0.004	20.970	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.041	-0.021	23.379	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.010	-0.002	24.999	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.961	-0.981	20.536	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.099	-0.041	24.694	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.855	-0.934	28.366	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.012	-0.021	28.776	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.037	-0.009	31.621	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.063	-0.015	32.398	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.006	-0.040	35.793	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.086	0.032	37.332	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.884	0.936	37.935	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.846	-0.883	36.880	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.814	0.887	31.944	0.062	0.062	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.737	0.833	34.015	0.035	0.035	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.020	-0.004	35.961	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.016	0.001	31.328	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.015	0.017	31.104	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.015	-0.003	32.062	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.049	-0.033	33.734	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.008	-0.004	27.753	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.021	-0.015	29.749	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.001	0.016	31.277	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.028	0.018	30.226	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.911	0.929	32.721	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.903	0.953	26.204	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.002	0.009	27.547	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.770	0.837	29.328	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.822	-0.886	31.081	0.071	0.071	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.001	0.008	26.999	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.003	0.008	25.425	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.034	-0.027	23.869	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.854	-0.920	18.402	0.188	0.188	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.002	0.003	19.605	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.013	0.020	21.332	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.015	-0.008	24.502	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.067	0.032	25.749	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.017	28.137	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.025	-0.015	30.923	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.005	0.012	30.600	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.033	-0.009	29.635	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.009	0.002	32.984	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.001	-0.001	35.686	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.786	-0.911	33.276	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.017	0.016	33.600	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.043	-0.023	35.985	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.855	0.933	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.016	0.018	32.244	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.018	0.002	32.332	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.760	-0.877	33.850	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.018	0.017	30.819	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.028	0.003	28.798	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.925	0.942	31.656	0.034	0.034	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.888	-0.919	32.182	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.042	-0.014	27.203	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.020	-0.015	30.172	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.024	-0.025	32.242	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.950	0.978	28.970	0.097	0.097	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.002	0.013	27.285	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.013	-0.018	30.550	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.885	-0.938	33.947	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.025	-0.009	28.526	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.034	-0.011	28.409	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.031	0.020	32.120	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.042	-0.031	34.325	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.070	-0.035	31.381	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.015	-0.007	32.952	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.027	0.006	35.438	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.818	-0.897	37.148	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.067	-0.052	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.033	0.016	43.078	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.848	-0.906	44.781	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.784	-0.865	41.212	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.020	-0.015	40.752	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.888	-0.952	41.453	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.054	-0.020	42.277	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.036	0.015	37.699	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.009	0.002	38.432	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.012	0.000	39.807	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.690	-0.848	38.261	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.015	-0.009	33.447	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.029	-0.004	36.617	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.018	-0.004	39.172	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.025	-0.012	34.011	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.001	-0.001	33.335	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.022	0.007	35.436	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.023	0.013	38.528	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.046	-0.032	31.277	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.012	0.004	35.775	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.001	0.003	37.043	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.011	-0.006	37.383	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.879	0.941	29.595	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.034	-0.005	36.740	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.058	-0.028	39.645	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.032	0.043	38.281	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.044	-0.038	36.159	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.072	0.031	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.932	-0.972	41.952	0.034	0.034	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.012	-0.001	44.447	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.041	0.019	39.176	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.777	-0.889	39.117	0.045	0.045	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.885	0.943	40.895	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.014	0.017	40.665	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.005	0.011	36.000	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.918	0.951	39.406	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.015	0.000	41.522	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.029	0.017	39.983	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.883	0.928	36.034	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.076	-0.048	39.894	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.029	0.005	43.243	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.040	0.001	38.455	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.058	-0.033	41.119	-0.003	-0.003	0.000	0.000	0.000	0.000

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