FMO DATABASE

FMODB ID: 6YRNZ

Calculation Name: 1M06-G-Xray372

Preferred Name:

Target Type:

Ligand Name: 1',2'-dideoxyribofuranose-5'-phosphate

ligand 3-letter code: 3DR

PDB ID: 1M06

Chain ID: G

ChEMBL ID:

UniProt ID: P08767

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	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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1798380.585196
FMO2-HF: Nuclear repulsion	1728648.792783
FMO2-HF: Total energy	-69731.792413
FMO2-MP2: Total energy	-69932.085677

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(G:1:MET)

Summations of interaction energy for fragment #1(G: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.
-0.333	1.983	-0.002	-1.169	-1.145	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.006

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	G	3	GLN	0	-0.005	0.005	3.695	-1.904	0.412	-0.002	-1.169	-1.145	0.006
4	G	4	ASN	0	-0.001	-0.012	6.054	0.692	0.692	0.000	0.000	0.000	0.000
5	G	5	PHE	0	0.011	-0.016	8.301	-0.033	-0.033	0.000	0.000	0.000	0.000
6	G	6	VAL	0	0.038	0.051	11.762	0.084	0.084	0.000	0.000	0.000	0.000
7	G	7	THR	0	-0.036	-0.038	13.202	-0.007	-0.007	0.000	0.000	0.000	0.000
8	G	8	LYS	1	0.882	0.935	15.589	0.087	0.087	0.000	0.000	0.000	0.000
9	G	9	HIS	0	0.037	0.033	18.134	0.033	0.033	0.000	0.000	0.000	0.000
10	G	10	ASP	-1	-0.830	-0.897	18.701	-0.472	-0.472	0.000	0.000	0.000	0.000
11	G	11	THR	0	-0.014	-0.006	20.444	0.042	0.042	0.000	0.000	0.000	0.000
12	G	12	ALA	0	0.098	0.055	22.566	-0.023	-0.023	0.000	0.000	0.000	0.000
13	G	13	ILE	0	0.039	0.013	21.163	-0.009	-0.009	0.000	0.000	0.000	0.000
14	G	14	GLN	0	-0.053	-0.024	25.376	0.011	0.011	0.000	0.000	0.000	0.000
15	G	15	THR	0	0.010	0.005	28.278	0.021	0.021	0.000	0.000	0.000	0.000
16	G	16	SER	0	0.011	-0.002	29.746	-0.003	-0.003	0.000	0.000	0.000	0.000
17	G	17	ARG	1	0.882	0.937	24.985	0.270	0.270	0.000	0.000	0.000	0.000
18	G	18	PHE	0	0.056	0.031	31.952	0.009	0.009	0.000	0.000	0.000	0.000
19	G	19	SER	0	-0.006	0.005	33.162	-0.007	-0.007	0.000	0.000	0.000	0.000
20	G	20	VAL	0	0.032	0.021	34.701	0.007	0.007	0.000	0.000	0.000	0.000
21	G	21	THR	0	-0.028	-0.028	36.142	0.000	0.000	0.000	0.000	0.000	0.000
22	G	22	GLY	0	0.031	0.023	38.768	0.003	0.003	0.000	0.000	0.000	0.000
23	G	23	ASN	0	-0.029	-0.028	40.394	0.001	0.001	0.000	0.000	0.000	0.000
24	G	24	VAL	0	0.036	0.018	37.277	-0.002	-0.002	0.000	0.000	0.000	0.000
25	G	25	ILE	0	-0.017	-0.011	40.709	0.002	0.002	0.000	0.000	0.000	0.000
26	G	26	PRO	0	-0.027	0.015	39.141	0.000	0.000	0.000	0.000	0.000	0.000
27	G	27	ALA	0	0.029	0.006	41.133	0.003	0.003	0.000	0.000	0.000	0.000
28	G	28	ALA	0	0.080	0.035	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
29	G	29	PRO	0	0.023	0.001	41.645	-0.002	-0.002	0.000	0.000	0.000	0.000
30	G	30	THR	0	-0.011	-0.004	43.533	-0.001	-0.001	0.000	0.000	0.000	0.000
31	G	31	GLY	0	0.005	0.014	46.348	0.001	0.001	0.000	0.000	0.000	0.000
32	G	32	ASN	0	-0.001	-0.011	45.879	0.002	0.002	0.000	0.000	0.000	0.000
33	G	33	ILE	0	-0.024	0.011	39.121	-0.001	-0.001	0.000	0.000	0.000	0.000
34	G	34	PRO	0	0.020	0.013	40.721	-0.003	-0.003	0.000	0.000	0.000	0.000
35	G	35	VAL	0	0.009	0.013	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
36	G	36	ILE	0	-0.024	0.005	35.182	-0.001	-0.001	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.051	-0.058	35.406	-0.006	-0.006	0.000	0.000	0.000	0.000
38	G	38	GLY	0	0.064	0.044	39.486	0.005	0.005	0.000	0.000	0.000	0.000
39	G	39	GLY	0	-0.035	-0.009	39.987	0.001	0.001	0.000	0.000	0.000	0.000
40	G	40	SER	0	-0.037	-0.024	37.025	-0.007	-0.007	0.000	0.000	0.000	0.000
41	G	41	ILE	0	-0.035	-0.013	32.787	-0.001	-0.001	0.000	0.000	0.000	0.000
42	G	42	THR	0	0.095	0.005	35.102	0.008	0.008	0.000	0.000	0.000	0.000
43	G	43	ALA	0	-0.045	0.011	32.217	0.001	0.001	0.000	0.000	0.000	0.000
44	G	44	GLH	0	0.034	-0.011	31.014	-0.003	-0.003	0.000	0.000	0.000	0.000
45	G	45	ARG	1	0.875	0.938	23.162	0.271	0.271	0.000	0.000	0.000	0.000
46	G	46	ALA	0	0.026	0.005	28.715	0.008	0.008	0.000	0.000	0.000	0.000
47	G	47	VAL	0	-0.067	-0.030	26.293	-0.012	-0.012	0.000	0.000	0.000	0.000
48	G	48	VAL	0	0.039	0.027	28.729	0.004	0.004	0.000	0.000	0.000	0.000
49	G	49	ASN	0	-0.075	-0.037	27.758	-0.005	-0.005	0.000	0.000	0.000	0.000
50	G	50	LEU	0	0.049	0.021	30.420	0.011	0.011	0.000	0.000	0.000	0.000
51	G	51	TYR	0	0.038	0.003	31.689	-0.002	-0.002	0.000	0.000	0.000	0.000
52	G	52	ALA	0	0.002	0.007	34.397	0.003	0.003	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.073	-0.042	36.813	0.002	0.002	0.000	0.000	0.000	0.000
54	G	54	MET	0	0.031	0.038	36.662	-0.002	-0.002	0.000	0.000	0.000	0.000
55	G	55	ASN	0	0.022	0.008	38.915	0.005	0.005	0.000	0.000	0.000	0.000
56	G	56	VAL	0	0.019	0.006	41.725	0.000	0.000	0.000	0.000	0.000	0.000
57	G	57	SER	0	-0.035	-0.013	44.233	0.003	0.003	0.000	0.000	0.000	0.000
58	G	58	THR	0	-0.002	-0.010	46.399	0.002	0.002	0.000	0.000	0.000	0.000
59	G	59	SER	0	-0.010	0.008	44.647	0.003	0.003	0.000	0.000	0.000	0.000
60	G	60	SER	0	0.002	-0.011	43.786	-0.002	-0.002	0.000	0.000	0.000	0.000
61	G	61	ASP	-1	-0.931	-0.949	40.600	-0.024	-0.024	0.000	0.000	0.000	0.000
62	G	62	GLY	0	0.043	0.009	39.565	0.000	0.000	0.000	0.000	0.000	0.000
63	G	63	SER	0	-0.108	-0.050	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
64	G	64	PHE	0	0.044	0.014	33.176	0.001	0.001	0.000	0.000	0.000	0.000
65	G	65	ILE	0	0.028	0.012	35.278	-0.002	-0.002	0.000	0.000	0.000	0.000
66	G	66	VAL	0	-0.043	-0.014	31.844	-0.002	-0.002	0.000	0.000	0.000	0.000
67	G	67	ALA	0	0.006	-0.008	33.386	-0.001	-0.001	0.000	0.000	0.000	0.000
68	G	68	MET	0	-0.124	0.017	30.053	-0.009	-0.009	0.000	0.000	0.000	0.000
69	G	69	LYS	1	0.897	0.944	34.893	0.098	0.098	0.000	0.000	0.000	0.000
70	G	70	VAL	0	0.008	0.011	34.177	-0.011	-0.011	0.000	0.000	0.000	0.000
71	G	71	ASP	-1	-0.878	-0.900	34.757	-0.122	-0.122	0.000	0.000	0.000	0.000
72	G	72	THR	0	0.017	-0.018	36.217	0.000	0.000	0.000	0.000	0.000	0.000
73	G	73	SER	0	-0.076	-0.050	37.395	0.007	0.007	0.000	0.000	0.000	0.000
74	G	74	PRO	0	-0.040	-0.022	34.044	0.004	0.004	0.000	0.000	0.000	0.000
75	G	75	THR	0	0.041	0.017	36.504	0.004	0.004	0.000	0.000	0.000	0.000
76	G	76	ASP	-1	-0.965	-0.971	33.296	-0.096	-0.096	0.000	0.000	0.000	0.000
77	G	77	PRO	0	0.011	0.011	35.203	-0.001	-0.001	0.000	0.000	0.000	0.000
78	G	78	ASN	0	0.002	-0.021	32.181	0.007	0.007	0.000	0.000	0.000	0.000
79	G	79	CYS	0	-0.013	0.019	29.684	-0.002	-0.002	0.000	0.000	0.000	0.000
80	G	80	VAL	0	0.018	0.010	24.686	0.006	0.006	0.000	0.000	0.000	0.000
81	G	81	ILE	0	0.008	0.002	27.659	-0.015	-0.015	0.000	0.000	0.000	0.000
82	G	82	SER	0	0.005	-0.009	22.608	0.006	0.006	0.000	0.000	0.000	0.000
83	G	83	ALA	0	0.040	0.012	23.924	-0.004	-0.004	0.000	0.000	0.000	0.000
84	G	84	GLY	0	-0.028	-0.024	22.012	-0.007	-0.007	0.000	0.000	0.000	0.000
85	G	85	VAL	0	-0.049	-0.019	22.673	-0.002	-0.002	0.000	0.000	0.000	0.000
86	G	86	ASN	0	-0.009	0.007	20.083	0.012	0.012	0.000	0.000	0.000	0.000
87	G	87	LEU	0	-0.003	0.014	24.158	-0.004	-0.004	0.000	0.000	0.000	0.000
88	G	88	SER	0	-0.012	0.006	26.820	0.009	0.009	0.000	0.000	0.000	0.000
89	G	89	PHE	0	0.028	-0.035	28.357	-0.003	-0.003	0.000	0.000	0.000	0.000
90	G	90	ALA	0	-0.030	-0.015	31.784	0.004	0.004	0.000	0.000	0.000	0.000
91	G	91	GLY	0	0.033	0.015	34.114	0.005	0.005	0.000	0.000	0.000	0.000
92	G	92	THR	0	-0.044	-0.024	32.578	-0.001	-0.001	0.000	0.000	0.000	0.000
93	G	93	SER	0	0.008	0.003	33.298	0.002	0.002	0.000	0.000	0.000	0.000
94	G	94	TYR	0	-0.071	0.006	29.842	0.004	0.004	0.000	0.000	0.000	0.000
95	G	95	PRO	0	-0.015	0.007	28.828	0.002	0.002	0.000	0.000	0.000	0.000
96	G	96	ILE	0	0.051	0.012	29.134	0.005	0.005	0.000	0.000	0.000	0.000
97	G	97	VAL	0	-0.028	-0.028	26.164	-0.006	-0.006	0.000	0.000	0.000	0.000
98	G	98	GLY	0	0.044	0.025	28.807	0.009	0.009	0.000	0.000	0.000	0.000
99	G	99	ILE	0	-0.003	0.012	26.641	-0.008	-0.008	0.000	0.000	0.000	0.000
100	G	100	VAL	0	-0.011	-0.012	30.605	0.010	0.010	0.000	0.000	0.000	0.000
101	G	101	ARG	1	0.841	0.910	34.285	0.053	0.053	0.000	0.000	0.000	0.000
102	G	102	PHE	0	0.029	0.011	36.712	0.006	0.006	0.000	0.000	0.000	0.000
103	G	103	GLU	-1	-0.694	-0.829	40.287	-0.061	-0.061	0.000	0.000	0.000	0.000
104	G	104	SER	0	-0.010	-0.019	42.950	0.003	0.003	0.000	0.000	0.000	0.000
105	G	105	ALA	0	0.065	0.038	45.479	-0.003	-0.003	0.000	0.000	0.000	0.000
106	G	106	SER	0	-0.055	-0.016	46.524	-0.002	-0.002	0.000	0.000	0.000	0.000
107	G	107	GLU	-1	-0.766	-0.879	43.797	-0.089	-0.089	0.000	0.000	0.000	0.000
108	G	108	GLN	0	-0.040	-0.018	40.697	-0.006	-0.006	0.000	0.000	0.000	0.000
109	G	109	PRO	0	0.002	0.010	41.959	0.003	0.003	0.000	0.000	0.000	0.000
110	G	110	THR	0	0.046	0.023	42.575	-0.002	-0.002	0.000	0.000	0.000	0.000
111	G	111	SER	0	-0.072	-0.040	43.234	0.001	0.001	0.000	0.000	0.000	0.000
112	G	112	ILE	0	0.008	0.008	40.789	0.000	0.000	0.000	0.000	0.000	0.000
113	G	113	ALA	0	0.028	0.025	43.801	0.001	0.001	0.000	0.000	0.000	0.000
114	G	114	GLY	0	0.051	-0.002	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
115	G	115	SER	0	-0.103	-0.067	42.999	0.000	0.000	0.000	0.000	0.000	0.000
116	G	116	GLU	-1	-0.907	-0.935	44.410	-0.036	-0.036	0.000	0.000	0.000	0.000
117	G	117	VAL	0	-0.099	-0.040	38.052	-0.005	-0.005	0.000	0.000	0.000	0.000
118	G	118	GLU	-1	-0.780	-0.815	37.266	-0.040	-0.040	0.000	0.000	0.000	0.000
119	G	119	HIS	0	0.011	-0.022	34.605	-0.007	-0.007	0.000	0.000	0.000	0.000
120	G	120	TYR	0	-0.029	-0.033	30.551	0.004	0.004	0.000	0.000	0.000	0.000
121	G	121	PRO	0	-0.025	-0.019	29.311	-0.008	-0.008	0.000	0.000	0.000	0.000
122	G	122	ILE	0	-0.007	-0.002	24.499	-0.003	-0.003	0.000	0.000	0.000	0.000
123	G	123	GLU	-1	-0.872	-0.923	19.157	0.028	0.028	0.000	0.000	0.000	0.000
124	G	124	MET	0	-0.084	-0.019	22.121	-0.023	-0.023	0.000	0.000	0.000	0.000
125	G	125	SER	0	-0.027	-0.013	17.632	0.024	0.024	0.000	0.000	0.000	0.000
126	G	126	VAL	0	-0.019	-0.019	19.526	0.017	0.017	0.000	0.000	0.000	0.000
127	G	127	GLY	0	0.090	0.027	22.006	-0.011	-0.011	0.000	0.000	0.000	0.000
128	G	128	SER	0	-0.045	-0.001	24.994	0.011	0.011	0.000	0.000	0.000	0.000
129	G	129	GLY	0	0.084	0.014	26.731	-0.004	-0.004	0.000	0.000	0.000	0.000
130	G	130	GLY	0	0.052	0.013	28.824	-0.002	-0.002	0.000	0.000	0.000	0.000
131	G	131	VAL	0	-0.023	-0.002	23.804	-0.010	-0.010	0.000	0.000	0.000	0.000
132	G	132	CYS	0	0.006	0.025	25.193	0.011	0.011	0.000	0.000	0.000	0.000
133	G	133	SER	0	-0.043	-0.035	20.463	-0.019	-0.019	0.000	0.000	0.000	0.000
134	G	134	ALA	0	0.035	0.012	20.984	0.023	0.023	0.000	0.000	0.000	0.000
135	G	135	ARG	1	0.861	0.931	15.184	0.401	0.401	0.000	0.000	0.000	0.000
136	G	136	ASP	-1	-0.790	-0.884	19.244	-0.072	-0.072	0.000	0.000	0.000	0.000
137	G	137	CYS	0	-0.067	-0.025	21.521	-0.020	-0.020	0.000	0.000	0.000	0.000
138	G	138	ALA	0	0.055	0.034	24.287	0.017	0.017	0.000	0.000	0.000	0.000
139	G	139	THR	0	-0.017	-0.018	27.370	-0.015	-0.015	0.000	0.000	0.000	0.000
140	G	140	VAL	0	0.015	0.012	29.877	0.008	0.008	0.000	0.000	0.000	0.000
141	G	141	ASP	-1	-0.800	-0.871	33.121	-0.063	-0.063	0.000	0.000	0.000	0.000
142	G	142	ILE	0	0.015	-0.015	33.931	-0.002	-0.002	0.000	0.000	0.000	0.000
143	G	143	HIS	0	-0.026	0.012	36.872	0.001	0.001	0.000	0.000	0.000	0.000
144	G	144	PRO	0	-0.043	-0.029	40.478	0.003	0.003	0.000	0.000	0.000	0.000
145	G	145	ARG	1	0.737	0.791	38.725	0.050	0.050	0.000	0.000	0.000	0.000
146	G	146	THR	0	-0.065	-0.025	44.875	0.005	0.005	0.000	0.000	0.000	0.000
147	G	147	SER	0	-0.026	-0.031	48.004	-0.003	-0.003	0.000	0.000	0.000	0.000
148	G	148	GLY	0	0.003	0.000	48.378	0.002	0.002	0.000	0.000	0.000	0.000
149	G	149	ASN	0	-0.062	-0.010	45.314	-0.001	-0.001	0.000	0.000	0.000	0.000
150	G	150	ASN	0	-0.013	-0.004	42.340	-0.005	-0.005	0.000	0.000	0.000	0.000
151	G	151	VAL	0	0.039	0.008	37.704	0.004	0.004	0.000	0.000	0.000	0.000
152	G	152	PHE	0	-0.057	-0.021	37.479	-0.009	-0.009	0.000	0.000	0.000	0.000
153	G	153	VAL	0	0.045	0.016	31.698	0.006	0.006	0.000	0.000	0.000	0.000
154	G	154	GLY	0	0.017	0.013	31.752	-0.008	-0.008	0.000	0.000	0.000	0.000
155	G	155	VAL	0	-0.002	0.003	28.218	0.005	0.005	0.000	0.000	0.000	0.000
156	G	156	ILE	0	-0.026	-0.001	31.057	-0.001	-0.001	0.000	0.000	0.000	0.000
157	G	157	CYS	0	-0.056	-0.028	30.843	0.000	0.000	0.000	0.000	0.000	0.000
158	G	158	SER	0	0.041	-0.011	32.927	0.002	0.002	0.000	0.000	0.000	0.000
159	G	159	SER	0	-0.004	-0.028	33.709	0.000	0.000	0.000	0.000	0.000	0.000
160	G	160	ALA	0	0.019	0.012	35.926	0.001	0.001	0.000	0.000	0.000	0.000
161	G	161	LYS	1	0.925	0.954	37.661	0.016	0.016	0.000	0.000	0.000	0.000
162	G	162	TRP	0	0.000	-0.007	33.959	-0.002	-0.002	0.000	0.000	0.000	0.000
163	G	163	THR	0	-0.041	-0.034	37.698	0.005	0.005	0.000	0.000	0.000	0.000
164	G	164	SER	0	-0.021	-0.006	38.568	-0.005	-0.005	0.000	0.000	0.000	0.000
165	G	165	GLY	0	0.034	0.017	38.115	0.002	0.002	0.000	0.000	0.000	0.000
166	G	166	ARG	1	0.878	0.968	34.501	0.090	0.090	0.000	0.000	0.000	0.000
167	G	167	VAL	0	0.015	0.015	31.858	0.002	0.002	0.000	0.000	0.000	0.000
168	G	168	ILE	0	-0.042	-0.028	29.198	-0.003	-0.003	0.000	0.000	0.000	0.000
169	G	169	GLY	0	0.057	0.015	27.087	0.001	0.001	0.000	0.000	0.000	0.000
170	G	170	THR	0	-0.107	-0.054	24.960	-0.010	-0.010	0.000	0.000	0.000	0.000
171	G	171	ILE	0	0.028	0.025	26.003	-0.001	-0.001	0.000	0.000	0.000	0.000
172	G	172	ALA	0	0.004	-0.003	24.133	-0.001	-0.001	0.000	0.000	0.000	0.000
173	G	173	THR	0	-0.019	-0.056	25.929	0.008	0.008	0.000	0.000	0.000	0.000
174	G	174	THR	0	-0.073	-0.065	25.116	-0.014	-0.014	0.000	0.000	0.000	0.000
175	G	175	GLN	0	0.110	0.055	27.082	0.005	0.005	0.000	0.000	0.000	0.000
176	G	176	VAL	0	-0.053	-0.036	23.845	-0.011	-0.011	0.000	0.000	0.000	0.000
177	G	177	ILE	0	0.026	0.012	26.856	0.013	0.013	0.000	0.000	0.000	0.000
178	G	178	HIS	0	-0.024	-0.021	26.385	-0.011	-0.011	0.000	0.000	0.000	0.000
179	G	179	GLU	-1	-0.948	-0.951	20.394	-0.297	-0.297	0.000	0.000	0.000	0.000
180	G	180	TYR	0	-0.043	-0.034	20.716	0.010	0.010	0.000	0.000	0.000	0.000
181	G	181	GLN	0	0.002	0.015	19.622	-0.056	-0.056	0.000	0.000	0.000	0.000
182	G	182	VAL	0	0.027	-0.001	14.746	-0.024	-0.024	0.000	0.000	0.000	0.000
183	G	183	LEU	0	0.010	0.009	13.516	-0.003	-0.003	0.000	0.000	0.000	0.000
184	G	184	GLN	0	0.025	0.024	12.315	-0.115	-0.115	0.000	0.000	0.000	0.000
185	G	185	PRO	0	0.000	-0.021	9.038	0.125	0.125	0.000	0.000	0.000	0.000
186	G	186	LEU	0	-0.017	0.000	7.782	0.066	0.066	0.000	0.000	0.000	0.000
187	G	187	LYS	1	0.910	0.970	11.960	0.761	0.761	0.000	0.000	0.000	0.000

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