FMO DATABASE

FMODB ID: ZVG6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1794517.950335
FMO2-HF: Nuclear repulsion	1724785.26921
FMO2-HF: Total energy	-69732.681125
FMO2-MP2: Total energy	-69932.836812

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.
0.411	2.32	-0.002	-0.908	-0.999	0.004

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 : 0.030 / q_NPA : 0.010

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	-0.019	-0.005	3.855	-1.128	0.781	-0.002	-0.908	-0.999	0.004
4	G	4	ASN	0	0.000	-0.004	5.755	0.736	0.736	0.000	0.000	0.000	0.000
5	G	5	PHE	0	0.002	-0.010	8.234	-0.099	-0.099	0.000	0.000	0.000	0.000
6	G	6	VAL	0	0.042	0.037	11.751	0.112	0.112	0.000	0.000	0.000	0.000
7	G	7	THR	0	-0.044	-0.050	12.989	-0.017	-0.017	0.000	0.000	0.000	0.000
8	G	8	LYS	1	0.880	0.935	15.381	0.120	0.120	0.000	0.000	0.000	0.000
9	G	9	HIS	0	0.040	0.042	17.864	0.038	0.038	0.000	0.000	0.000	0.000
10	G	10	ASP	-1	-0.791	-0.867	18.174	-0.490	-0.490	0.000	0.000	0.000	0.000
11	G	11	THR	0	-0.010	-0.005	20.247	0.050	0.050	0.000	0.000	0.000	0.000
12	G	12	ALA	0	0.075	0.048	22.391	-0.025	-0.025	0.000	0.000	0.000	0.000
13	G	13	ILE	0	0.059	0.035	20.961	-0.001	-0.001	0.000	0.000	0.000	0.000
14	G	14	GLN	0	-0.048	-0.025	24.961	0.017	0.017	0.000	0.000	0.000	0.000
15	G	15	THR	0	-0.002	0.000	27.978	0.023	0.023	0.000	0.000	0.000	0.000
16	G	16	SER	0	-0.004	-0.006	29.524	-0.005	-0.005	0.000	0.000	0.000	0.000
17	G	17	ARG	1	0.863	0.923	24.969	0.273	0.273	0.000	0.000	0.000	0.000
18	G	18	PHE	0	0.063	0.032	31.745	0.009	0.009	0.000	0.000	0.000	0.000
19	G	19	SER	0	-0.035	-0.027	32.558	-0.011	-0.011	0.000	0.000	0.000	0.000
20	G	20	VAL	0	0.032	0.032	34.462	0.007	0.007	0.000	0.000	0.000	0.000
21	G	21	THR	0	-0.016	-0.018	35.744	0.000	0.000	0.000	0.000	0.000	0.000
22	G	22	GLY	0	0.047	0.029	38.487	0.003	0.003	0.000	0.000	0.000	0.000
23	G	23	ASN	0	-0.034	-0.030	40.520	0.001	0.001	0.000	0.000	0.000	0.000
24	G	24	VAL	0	0.027	0.017	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
25	G	25	ILE	0	0.003	0.001	40.432	0.002	0.002	0.000	0.000	0.000	0.000
26	G	26	PRO	0	-0.041	-0.002	39.104	-0.002	-0.002	0.000	0.000	0.000	0.000
27	G	27	ALA	0	0.036	0.007	40.990	0.003	0.003	0.000	0.000	0.000	0.000
28	G	28	ALA	0	0.064	0.033	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
29	G	29	PRO	0	0.002	-0.012	41.432	-0.002	-0.002	0.000	0.000	0.000	0.000
30	G	30	THR	0	-0.010	-0.006	43.341	-0.001	-0.001	0.000	0.000	0.000	0.000
31	G	31	GLY	0	0.033	0.022	46.049	0.001	0.001	0.000	0.000	0.000	0.000
32	G	32	ASN	0	-0.040	-0.030	45.517	0.001	0.001	0.000	0.000	0.000	0.000
33	G	33	ILE	0	0.010	0.038	38.827	0.000	0.000	0.000	0.000	0.000	0.000
34	G	34	PRO	0	-0.015	-0.011	40.725	-0.003	-0.003	0.000	0.000	0.000	0.000
35	G	35	VAL	0	0.031	0.011	37.786	-0.003	-0.003	0.000	0.000	0.000	0.000
36	G	36	ILE	0	-0.054	-0.021	34.480	0.000	0.000	0.000	0.000	0.000	0.000
37	G	37	ASN	0	-0.044	-0.051	34.895	-0.006	-0.006	0.000	0.000	0.000	0.000
38	G	38	GLY	0	0.050	0.030	38.956	0.005	0.005	0.000	0.000	0.000	0.000
39	G	39	GLY	0	0.007	0.001	39.570	0.002	0.002	0.000	0.000	0.000	0.000
40	G	40	SER	0	-0.076	-0.044	36.695	-0.007	-0.007	0.000	0.000	0.000	0.000
41	G	41	ILE	0	-0.039	-0.020	32.509	0.001	0.001	0.000	0.000	0.000	0.000
42	G	42	THR	0	0.089	0.018	35.295	0.003	0.003	0.000	0.000	0.000	0.000
43	G	43	ALA	0	-0.047	0.007	32.230	0.003	0.003	0.000	0.000	0.000	0.000
44	G	44	GLH	0	0.028	-0.025	30.783	-0.009	-0.009	0.000	0.000	0.000	0.000
45	G	45	ARG	1	0.876	0.925	23.057	0.286	0.286	0.000	0.000	0.000	0.000
46	G	46	ALA	0	0.005	-0.003	28.234	0.009	0.009	0.000	0.000	0.000	0.000
47	G	47	VAL	0	-0.055	-0.031	25.804	-0.016	-0.016	0.000	0.000	0.000	0.000
48	G	48	VAL	0	0.030	0.020	28.420	0.008	0.008	0.000	0.000	0.000	0.000
49	G	49	ASN	0	-0.053	-0.027	27.414	0.000	0.000	0.000	0.000	0.000	0.000
50	G	50	LEU	0	0.034	0.006	30.248	0.011	0.011	0.000	0.000	0.000	0.000
51	G	51	TYR	0	0.022	0.005	31.549	0.000	0.000	0.000	0.000	0.000	0.000
52	G	52	ALA	0	0.025	0.026	34.260	0.005	0.005	0.000	0.000	0.000	0.000
53	G	53	ASN	0	-0.046	-0.028	36.740	0.002	0.002	0.000	0.000	0.000	0.000
54	G	54	MET	0	0.027	0.041	36.394	-0.002	-0.002	0.000	0.000	0.000	0.000
55	G	55	ASN	0	-0.005	-0.004	38.533	0.007	0.007	0.000	0.000	0.000	0.000
56	G	56	VAL	0	0.029	0.009	41.231	-0.001	-0.001	0.000	0.000	0.000	0.000
57	G	57	SER	0	-0.024	-0.029	43.680	0.003	0.003	0.000	0.000	0.000	0.000
58	G	58	THR	0	-0.043	-0.008	45.792	0.002	0.002	0.000	0.000	0.000	0.000
59	G	59	SER	0	0.007	-0.021	44.655	0.003	0.003	0.000	0.000	0.000	0.000
60	G	60	SER	0	-0.016	-0.007	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
61	G	61	ASP	-1	-0.895	-0.930	40.488	-0.027	-0.027	0.000	0.000	0.000	0.000
62	G	62	GLY	0	0.065	0.036	39.686	-0.002	-0.002	0.000	0.000	0.000	0.000
63	G	63	SER	0	-0.052	-0.034	36.555	-0.001	-0.001	0.000	0.000	0.000	0.000
64	G	64	PHE	0	0.054	0.016	33.149	0.001	0.001	0.000	0.000	0.000	0.000
65	G	65	ILE	0	0.025	0.013	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
66	G	66	VAL	0	-0.037	-0.003	31.572	-0.001	-0.001	0.000	0.000	0.000	0.000
67	G	67	ALA	0	0.019	-0.005	33.227	-0.001	-0.001	0.000	0.000	0.000	0.000
68	G	68	MET	0	-0.066	0.025	29.807	-0.006	-0.006	0.000	0.000	0.000	0.000
69	G	69	LYS	1	0.877	0.935	34.989	0.105	0.105	0.000	0.000	0.000	0.000
70	G	70	VAL	0	-0.025	-0.012	34.123	-0.012	-0.012	0.000	0.000	0.000	0.000
71	G	71	ASP	-1	-0.846	-0.894	34.214	-0.136	-0.136	0.000	0.000	0.000	0.000
72	G	72	THR	0	0.017	-0.008	35.676	-0.001	-0.001	0.000	0.000	0.000	0.000
73	G	73	SER	0	-0.063	-0.044	37.340	0.008	0.008	0.000	0.000	0.000	0.000
74	G	74	PRO	0	-0.051	-0.018	33.991	0.002	0.002	0.000	0.000	0.000	0.000
75	G	75	THR	0	0.018	-0.001	36.483	0.005	0.005	0.000	0.000	0.000	0.000
76	G	76	ASP	-1	-0.935	-0.956	33.188	-0.115	-0.115	0.000	0.000	0.000	0.000
77	G	77	PRO	0	0.008	0.008	35.429	0.000	0.000	0.000	0.000	0.000	0.000
78	G	78	ASN	0	-0.010	-0.034	32.507	0.009	0.009	0.000	0.000	0.000	0.000
79	G	79	CYS	0	-0.011	0.018	29.525	-0.004	-0.004	0.000	0.000	0.000	0.000
80	G	80	VAL	0	0.019	0.018	24.294	0.007	0.007	0.000	0.000	0.000	0.000
81	G	81	ILE	0	0.014	0.001	27.171	-0.016	-0.016	0.000	0.000	0.000	0.000
82	G	82	SER	0	0.000	-0.017	22.420	0.007	0.007	0.000	0.000	0.000	0.000
83	G	83	ALA	0	0.031	0.004	23.662	-0.003	-0.003	0.000	0.000	0.000	0.000
84	G	84	GLY	0	-0.021	-0.013	21.350	-0.008	-0.008	0.000	0.000	0.000	0.000
85	G	85	VAL	0	-0.048	-0.014	21.988	-0.001	-0.001	0.000	0.000	0.000	0.000
86	G	86	ASN	0	0.002	0.011	19.962	0.012	0.012	0.000	0.000	0.000	0.000
87	G	87	LEU	0	-0.003	0.010	23.924	-0.004	-0.004	0.000	0.000	0.000	0.000
88	G	88	SER	0	-0.029	-0.013	26.729	0.009	0.009	0.000	0.000	0.000	0.000
89	G	89	PHE	0	0.036	-0.019	28.454	-0.004	-0.004	0.000	0.000	0.000	0.000
90	G	90	ALA	0	-0.007	-0.005	32.060	0.005	0.005	0.000	0.000	0.000	0.000
91	G	91	GLY	0	0.028	0.025	34.186	0.006	0.006	0.000	0.000	0.000	0.000
92	G	92	THR	0	-0.034	-0.021	32.585	-0.001	-0.001	0.000	0.000	0.000	0.000
93	G	93	SER	0	-0.010	-0.008	33.263	0.003	0.003	0.000	0.000	0.000	0.000
94	G	94	TYR	0	-0.044	0.016	29.482	0.002	0.002	0.000	0.000	0.000	0.000
95	G	95	PRO	0	-0.015	0.017	28.993	0.002	0.002	0.000	0.000	0.000	0.000
96	G	96	ILE	0	0.023	-0.009	28.764	0.001	0.001	0.000	0.000	0.000	0.000
97	G	97	VAL	0	-0.014	-0.029	26.160	-0.004	-0.004	0.000	0.000	0.000	0.000
98	G	98	GLY	0	0.017	0.013	28.419	0.008	0.008	0.000	0.000	0.000	0.000
99	G	99	ILE	0	0.021	0.020	26.219	-0.006	-0.006	0.000	0.000	0.000	0.000
100	G	100	VAL	0	-0.028	-0.016	29.945	0.011	0.011	0.000	0.000	0.000	0.000
101	G	101	ARG	1	0.825	0.907	33.735	0.064	0.064	0.000	0.000	0.000	0.000
102	G	102	PHE	0	0.033	0.007	36.264	0.006	0.006	0.000	0.000	0.000	0.000
103	G	103	GLU	-1	-0.697	-0.832	39.842	-0.069	-0.069	0.000	0.000	0.000	0.000
104	G	104	SER	0	-0.028	-0.011	42.605	0.003	0.003	0.000	0.000	0.000	0.000
105	G	105	ALA	0	0.083	0.052	45.205	-0.004	-0.004	0.000	0.000	0.000	0.000
106	G	106	SER	0	-0.030	-0.002	45.825	-0.002	-0.002	0.000	0.000	0.000	0.000
107	G	107	GLU	-1	-0.759	-0.863	43.530	-0.097	-0.097	0.000	0.000	0.000	0.000
108	G	108	GLN	0	-0.056	-0.032	40.145	-0.008	-0.008	0.000	0.000	0.000	0.000
109	G	109	PRO	0	0.000	0.009	41.548	0.004	0.004	0.000	0.000	0.000	0.000
110	G	110	THR	0	0.051	0.027	41.936	-0.003	-0.003	0.000	0.000	0.000	0.000
111	G	111	SER	0	-0.062	-0.025	42.687	0.002	0.002	0.000	0.000	0.000	0.000
112	G	112	ILE	0	0.007	0.015	40.505	-0.001	-0.001	0.000	0.000	0.000	0.000
113	G	113	ALA	0	0.032	0.026	43.647	0.001	0.001	0.000	0.000	0.000	0.000
114	G	114	GLY	0	0.027	-0.009	42.620	-0.002	-0.002	0.000	0.000	0.000	0.000
115	G	115	SER	0	-0.091	-0.069	42.828	0.001	0.001	0.000	0.000	0.000	0.000
116	G	116	GLU	-1	-0.911	-0.917	44.187	-0.042	-0.042	0.000	0.000	0.000	0.000
117	G	117	VAL	0	-0.077	-0.044	37.804	-0.006	-0.006	0.000	0.000	0.000	0.000
118	G	118	GLU	-1	-0.780	-0.817	36.770	-0.052	-0.052	0.000	0.000	0.000	0.000
119	G	119	HIS	0	0.014	-0.011	34.027	-0.010	-0.010	0.000	0.000	0.000	0.000
120	G	120	TYR	0	-0.032	-0.044	30.121	0.004	0.004	0.000	0.000	0.000	0.000
121	G	121	PRO	0	-0.028	-0.027	29.087	-0.009	-0.009	0.000	0.000	0.000	0.000
122	G	122	ILE	0	-0.013	0.004	23.935	-0.004	-0.004	0.000	0.000	0.000	0.000
123	G	123	GLU	-1	-0.880	-0.941	19.322	0.002	0.002	0.000	0.000	0.000	0.000
124	G	124	MET	0	-0.089	-0.017	21.217	-0.026	-0.026	0.000	0.000	0.000	0.000
125	G	125	SER	0	-0.029	-0.013	17.649	0.023	0.023	0.000	0.000	0.000	0.000
126	G	126	VAL	0	0.003	0.002	19.439	0.018	0.018	0.000	0.000	0.000	0.000
127	G	127	GLY	0	0.061	0.022	21.860	-0.013	-0.013	0.000	0.000	0.000	0.000
128	G	128	SER	0	-0.037	-0.019	24.942	0.012	0.012	0.000	0.000	0.000	0.000
129	G	129	GLY	0	0.064	0.011	26.762	-0.006	-0.006	0.000	0.000	0.000	0.000
130	G	130	GLY	0	0.060	0.019	28.746	-0.001	-0.001	0.000	0.000	0.000	0.000
131	G	131	VAL	0	-0.036	-0.006	23.820	-0.010	-0.010	0.000	0.000	0.000	0.000
132	G	132	CYS	0	0.009	0.031	24.782	0.013	0.013	0.000	0.000	0.000	0.000
133	G	133	SER	0	-0.021	-0.030	20.110	-0.020	-0.020	0.000	0.000	0.000	0.000
134	G	134	ALA	0	0.040	0.012	20.792	0.022	0.022	0.000	0.000	0.000	0.000
135	G	135	ARG	1	0.849	0.912	15.154	0.442	0.442	0.000	0.000	0.000	0.000
136	G	136	ASP	-1	-0.780	-0.873	18.582	-0.110	-0.110	0.000	0.000	0.000	0.000
137	G	137	CYS	0	-0.052	-0.027	21.132	-0.015	-0.015	0.000	0.000	0.000	0.000
138	G	138	ALA	0	0.064	0.037	24.003	0.018	0.018	0.000	0.000	0.000	0.000
139	G	139	THR	0	-0.031	-0.015	27.200	-0.017	-0.017	0.000	0.000	0.000	0.000
140	G	140	VAL	0	0.006	0.010	29.540	0.010	0.010	0.000	0.000	0.000	0.000
141	G	141	ASP	-1	-0.784	-0.864	32.845	-0.077	-0.077	0.000	0.000	0.000	0.000
142	G	142	ILE	0	-0.002	-0.015	33.516	-0.001	-0.001	0.000	0.000	0.000	0.000
143	G	143	HIS	0	-0.019	0.006	36.511	0.002	0.002	0.000	0.000	0.000	0.000
144	G	144	PRO	0	-0.054	-0.027	40.323	0.003	0.003	0.000	0.000	0.000	0.000
145	G	145	ARG	1	0.736	0.789	38.349	0.061	0.061	0.000	0.000	0.000	0.000
146	G	146	THR	0	-0.040	-0.024	44.633	0.005	0.005	0.000	0.000	0.000	0.000
147	G	147	SER	0	-0.019	-0.023	47.378	-0.004	-0.004	0.000	0.000	0.000	0.000
148	G	148	GLY	0	0.008	0.003	47.982	0.003	0.003	0.000	0.000	0.000	0.000
149	G	149	ASN	0	-0.097	-0.042	44.737	-0.001	-0.001	0.000	0.000	0.000	0.000
150	G	150	ASN	0	0.000	-0.010	41.820	-0.004	-0.004	0.000	0.000	0.000	0.000
151	G	151	VAL	0	0.044	0.018	37.404	0.004	0.004	0.000	0.000	0.000	0.000
152	G	152	PHE	0	-0.065	-0.030	37.414	-0.008	-0.008	0.000	0.000	0.000	0.000
153	G	153	VAL	0	0.048	0.024	31.455	0.006	0.006	0.000	0.000	0.000	0.000
154	G	154	GLY	0	0.005	-0.002	31.691	-0.006	-0.006	0.000	0.000	0.000	0.000
155	G	155	VAL	0	-0.030	-0.008	27.929	0.001	0.001	0.000	0.000	0.000	0.000
156	G	156	ILE	0	-0.012	0.012	30.939	0.000	0.000	0.000	0.000	0.000	0.000
157	G	157	CYS	0	-0.052	-0.028	30.532	-0.002	-0.002	0.000	0.000	0.000	0.000
158	G	158	SER	0	0.032	-0.004	32.706	0.003	0.003	0.000	0.000	0.000	0.000
159	G	159	SER	0	0.012	-0.021	33.462	0.001	0.001	0.000	0.000	0.000	0.000
160	G	160	ALA	0	0.017	0.012	35.745	0.000	0.000	0.000	0.000	0.000	0.000
161	G	161	LYS	1	0.856	0.929	37.560	0.022	0.022	0.000	0.000	0.000	0.000
162	G	162	TRP	0	0.001	-0.002	33.832	-0.002	-0.002	0.000	0.000	0.000	0.000
163	G	163	THR	0	-0.043	-0.049	37.599	0.006	0.006	0.000	0.000	0.000	0.000
164	G	164	SER	0	0.005	0.006	38.339	-0.004	-0.004	0.000	0.000	0.000	0.000
165	G	165	GLY	0	0.025	0.014	38.209	0.003	0.003	0.000	0.000	0.000	0.000
166	G	166	ARG	1	0.850	0.941	34.325	0.088	0.088	0.000	0.000	0.000	0.000
167	G	167	VAL	0	0.006	0.016	31.807	0.002	0.002	0.000	0.000	0.000	0.000
168	G	168	ILE	0	-0.038	-0.028	29.027	-0.003	-0.003	0.000	0.000	0.000	0.000
169	G	169	GLY	0	0.053	0.024	27.044	0.002	0.002	0.000	0.000	0.000	0.000
170	G	170	THR	0	-0.088	-0.047	25.057	-0.009	-0.009	0.000	0.000	0.000	0.000
171	G	171	ILE	0	0.036	0.029	25.829	-0.002	-0.002	0.000	0.000	0.000	0.000
172	G	172	ALA	0	0.007	0.007	23.562	-0.001	-0.001	0.000	0.000	0.000	0.000
173	G	173	THR	0	-0.016	-0.033	25.290	0.006	0.006	0.000	0.000	0.000	0.000
174	G	174	THR	0	-0.064	-0.031	24.623	-0.011	-0.011	0.000	0.000	0.000	0.000
175	G	175	GLN	0	0.102	0.051	26.548	0.004	0.004	0.000	0.000	0.000	0.000
176	G	176	VAL	0	-0.048	-0.024	23.305	-0.013	-0.013	0.000	0.000	0.000	0.000
177	G	177	ILE	0	0.020	0.008	26.345	0.012	0.012	0.000	0.000	0.000	0.000
178	G	178	HIS	0	-0.036	-0.018	26.337	-0.013	-0.013	0.000	0.000	0.000	0.000
179	G	179	GLU	-1	-0.922	-0.953	20.432	-0.341	-0.341	0.000	0.000	0.000	0.000
180	G	180	TYR	0	-0.057	-0.033	20.519	0.011	0.011	0.000	0.000	0.000	0.000
181	G	181	GLN	0	0.009	0.015	19.346	-0.065	-0.065	0.000	0.000	0.000	0.000
182	G	182	VAL	0	0.023	0.002	14.235	-0.017	-0.017	0.000	0.000	0.000	0.000
183	G	183	LEU	0	0.016	0.010	13.212	-0.004	-0.004	0.000	0.000	0.000	0.000
184	G	184	GLN	0	0.038	0.023	12.206	-0.138	-0.138	0.000	0.000	0.000	0.000
185	G	185	PRO	0	-0.011	-0.012	9.016	0.137	0.137	0.000	0.000	0.000	0.000
186	G	186	LEU	0	-0.012	-0.002	7.656	0.005	0.005	0.000	0.000	0.000	0.000
187	G	187	LYS	1	0.905	0.962	12.026	0.871	0.871	0.000	0.000	0.000	0.000

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