FMO DATABASE

FMODB ID: MVLGZ

Calculation Name: 1AD6-A-Xray372

Preferred Name: Retinoblastoma-associated protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1AD6

Chain ID: A

ChEMBL ID: CHEMBL5288

UniProt ID: P06400

Base Structure: X-ray

Registration Date: 2023-06-26

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2108284.127716
FMO2-HF: Nuclear repulsion	2031762.831439
FMO2-HF: Total energy	-76521.296278
FMO2-MP2: Total energy	-76738.093433

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:378:VAL)

Summations of interaction energy for fragment #1(A:378:VAL)

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.
-1.739	0.249	-0.008	-1.017	-0.963	0.005

Interaction energy analysis for fragmet #1(A:378:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.015

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	380	ASN	0	0.011	-0.008	3.689	-2.124	-0.136	-0.008	-1.017	-0.963	0.005
4	A	381	THR	0	0.068	0.039	5.918	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	382	ILE	0	-0.071	0.002	8.383	0.241	0.241	0.000	0.000	0.000	0.000
6	A	383	GLN	0	0.067	0.023	11.478	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	384	GLN	0	0.062	-0.002	14.473	0.087	0.087	0.000	0.000	0.000	0.000
8	A	385	LEU	0	0.036	0.037	16.956	0.028	0.028	0.000	0.000	0.000	0.000
9	A	386	MET	0	0.035	0.022	15.943	0.044	0.044	0.000	0.000	0.000	0.000
10	A	387	MET	0	-0.029	-0.006	13.996	0.054	0.054	0.000	0.000	0.000	0.000
11	A	388	ILE	0	0.019	-0.011	16.065	0.042	0.042	0.000	0.000	0.000	0.000
12	A	389	LEU	0	0.011	0.002	19.675	0.028	0.028	0.000	0.000	0.000	0.000
13	A	390	ASN	0	-0.051	-0.028	14.971	0.051	0.051	0.000	0.000	0.000	0.000
14	A	391	SER	0	-0.068	-0.026	18.654	0.027	0.027	0.000	0.000	0.000	0.000
15	A	392	ALA	0	-0.007	0.014	20.190	0.010	0.010	0.000	0.000	0.000	0.000
16	A	393	SER	0	-0.002	-0.007	23.618	0.014	0.014	0.000	0.000	0.000	0.000
17	A	394	ASP	-1	-0.808	-0.892	26.638	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	395	GLN	0	-0.014	0.005	28.741	0.000	0.000	0.000	0.000	0.000	0.000
19	A	396	PRO	0	0.003	0.000	31.148	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	397	SER	0	0.003	-0.030	31.641	0.006	0.006	0.000	0.000	0.000	0.000
21	A	398	GLU	-1	-0.861	-0.935	33.222	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	399	ASN	0	-0.004	-0.004	34.824	0.005	0.005	0.000	0.000	0.000	0.000
23	A	400	LEU	0	-0.007	-0.004	34.075	0.001	0.001	0.000	0.000	0.000	0.000
24	A	401	ILE	0	-0.036	-0.027	36.739	0.003	0.003	0.000	0.000	0.000	0.000
25	A	402	SER	0	-0.011	-0.015	39.147	0.003	0.003	0.000	0.000	0.000	0.000
26	A	403	TYR	0	-0.015	-0.027	37.920	0.000	0.000	0.000	0.000	0.000	0.000
27	A	404	PHE	0	-0.053	-0.036	37.408	0.001	0.001	0.000	0.000	0.000	0.000
28	A	405	ASN	0	-0.005	-0.032	42.681	0.002	0.002	0.000	0.000	0.000	0.000
29	A	406	ASN	0	0.000	0.013	44.317	0.003	0.003	0.000	0.000	0.000	0.000
30	A	407	CYS	0	-0.124	-0.035	44.736	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	408	THR	0	-0.010	-0.007	47.646	0.001	0.001	0.000	0.000	0.000	0.000
32	A	409	VAL	0	-0.004	0.011	49.413	0.002	0.002	0.000	0.000	0.000	0.000
33	A	410	ASN	0	0.025	0.000	44.808	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	411	PRO	0	0.054	0.042	42.620	0.002	0.002	0.000	0.000	0.000	0.000
35	A	412	LYS	1	0.974	0.991	39.449	0.021	0.021	0.000	0.000	0.000	0.000
36	A	413	GLU	-1	-0.916	-0.952	41.214	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	414	SER	0	0.025	0.003	42.469	0.000	0.000	0.000	0.000	0.000	0.000
38	A	415	ILE	0	-0.015	-0.001	37.731	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	416	LEU	0	-0.027	-0.028	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	417	LYS	1	0.819	0.900	38.260	0.018	0.018	0.000	0.000	0.000	0.000
41	A	418	ARG	1	0.955	0.984	38.319	0.039	0.039	0.000	0.000	0.000	0.000
42	A	419	VAL	0	0.050	0.039	33.218	0.000	0.000	0.000	0.000	0.000	0.000
43	A	420	LYS	1	0.943	0.983	34.997	0.006	0.006	0.000	0.000	0.000	0.000
44	A	421	ASP	-1	-0.841	-0.909	36.719	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	422	ILE	0	0.015	-0.002	34.256	0.002	0.002	0.000	0.000	0.000	0.000
46	A	423	GLY	0	0.025	-0.002	32.909	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	424	TYR	0	-0.044	-0.029	33.287	0.003	0.003	0.000	0.000	0.000	0.000
48	A	425	ILE	0	0.024	0.023	35.808	0.002	0.002	0.000	0.000	0.000	0.000
49	A	426	PHE	0	0.048	0.005	27.376	0.001	0.001	0.000	0.000	0.000	0.000
50	A	427	LYS	1	0.923	0.957	29.674	0.007	0.007	0.000	0.000	0.000	0.000
51	A	428	GLU	-1	-0.847	-0.895	32.160	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	429	LYS	1	0.816	0.885	33.779	0.022	0.022	0.000	0.000	0.000	0.000
53	A	430	PHE	0	0.017	0.007	24.320	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	431	ALA	0	0.032	0.016	30.069	0.001	0.001	0.000	0.000	0.000	0.000
55	A	432	LYS	1	0.929	0.980	31.608	0.018	0.018	0.000	0.000	0.000	0.000
56	A	433	ALA	0	-0.047	-0.016	30.835	0.000	0.000	0.000	0.000	0.000	0.000
57	A	434	VAL	0	-0.042	-0.017	25.736	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	435	GLY	0	-0.011	0.001	28.657	0.005	0.005	0.000	0.000	0.000	0.000
59	A	436	GLN	0	-0.014	-0.034	29.926	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	437	GLY	0	-0.005	-0.001	28.215	0.000	0.000	0.000	0.000	0.000	0.000
61	A	438	CYS	0	0.090	0.080	24.911	0.006	0.006	0.000	0.000	0.000	0.000
62	A	439	VAL	0	-0.026	-0.027	25.581	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	440	GLU	-1	-0.866	-0.936	23.231	0.043	0.043	0.000	0.000	0.000	0.000
64	A	441	ILE	0	0.019	0.006	20.363	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	442	GLY	0	0.036	0.015	23.144	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	443	SER	0	-0.056	-0.041	26.200	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	444	GLN	0	0.033	0.022	20.032	0.006	0.006	0.000	0.000	0.000	0.000
68	A	445	ARG	1	0.896	0.947	19.891	0.066	0.066	0.000	0.000	0.000	0.000
69	A	446	TYR	0	-0.017	-0.009	23.984	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	447	LYS	1	0.843	0.914	24.679	0.007	0.007	0.000	0.000	0.000	0.000
71	A	448	LEU	0	-0.006	-0.005	19.173	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	449	GLY	0	0.029	0.017	23.835	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	450	VAL	0	-0.002	-0.009	26.723	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	451	ARG	1	0.810	0.898	21.787	0.054	0.054	0.000	0.000	0.000	0.000
75	A	452	LEU	0	0.003	0.017	24.654	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	453	TYR	0	-0.018	-0.022	26.876	0.001	0.001	0.000	0.000	0.000	0.000
77	A	454	TYR	0	-0.006	-0.015	30.222	0.002	0.002	0.000	0.000	0.000	0.000
78	A	455	ARG	1	0.827	0.902	24.363	0.156	0.156	0.000	0.000	0.000	0.000
79	A	456	VAL	0	0.029	-0.006	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	457	MET	0	-0.011	0.021	31.133	0.005	0.005	0.000	0.000	0.000	0.000
81	A	458	GLU	-1	-0.775	-0.847	32.523	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	459	SER	0	-0.087	-0.037	31.178	0.004	0.004	0.000	0.000	0.000	0.000
83	A	460	MET	0	0.021	0.013	33.312	0.000	0.000	0.000	0.000	0.000	0.000
84	A	461	LEU	0	-0.033	-0.009	36.264	0.003	0.003	0.000	0.000	0.000	0.000
85	A	462	LYS	1	0.900	0.950	32.396	0.084	0.084	0.000	0.000	0.000	0.000
86	A	463	SER	0	0.016	0.011	36.485	0.000	0.000	0.000	0.000	0.000	0.000
87	A	464	GLU	-1	-0.837	-0.889	38.340	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	465	GLU	-1	-0.851	-0.906	41.197	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	466	GLU	-1	-0.950	-0.969	40.115	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	467	ARG	1	0.760	0.849	42.276	0.066	0.066	0.000	0.000	0.000	0.000
91	A	468	LEU	0	-0.090	-0.050	43.937	0.002	0.002	0.000	0.000	0.000	0.000
92	A	469	SER	0	-0.009	0.009	45.964	0.003	0.003	0.000	0.000	0.000	0.000
93	A	470	ILE	0	-0.045	-0.015	46.403	0.003	0.003	0.000	0.000	0.000	0.000
94	A	471	GLN	0	0.037	0.000	44.933	0.000	0.000	0.000	0.000	0.000	0.000
95	A	472	ASN	0	-0.002	0.000	45.284	0.000	0.000	0.000	0.000	0.000	0.000
96	A	473	PHE	0	0.057	0.014	43.156	0.000	0.000	0.000	0.000	0.000	0.000
97	A	474	SER	0	0.024	0.013	45.122	0.000	0.000	0.000	0.000	0.000	0.000
98	A	475	LYS	1	0.954	0.976	47.181	0.039	0.039	0.000	0.000	0.000	0.000
99	A	476	LEU	0	0.032	0.016	40.987	0.001	0.001	0.000	0.000	0.000	0.000
100	A	477	LEU	0	0.036	0.016	40.253	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	478	ASN	0	-0.072	-0.044	43.136	0.003	0.003	0.000	0.000	0.000	0.000
102	A	479	ASP	-1	-0.841	-0.912	44.343	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	480	ASN	0	0.021	0.000	42.918	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	481	ILE	0	0.013	0.009	41.604	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	482	PHE	0	0.076	0.061	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	483	HIS	0	0.021	0.004	38.009	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	484	MET	0	-0.043	-0.017	36.861	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	485	SER	0	-0.012	-0.039	36.482	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	486	LEU	0	0.015	0.016	33.155	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	487	LEU	0	-0.039	-0.021	31.403	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	488	ALA	0	0.007	0.002	31.567	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	489	CYS	0	0.022	0.011	30.083	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	490	ALA	0	0.013	0.012	28.227	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	491	LEU	0	0.002	-0.007	26.798	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	492	GLU	-1	-0.833	-0.895	26.709	-0.113	-0.113	0.000	0.000	0.000	0.000
116	A	493	VAL	0	0.050	0.001	23.250	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	494	VAL	0	-0.057	-0.004	21.931	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	495	MET	0	-0.066	-0.045	21.909	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	496	ALA	0	0.017	0.020	23.289	0.001	0.001	0.000	0.000	0.000	0.000
120	A	497	THR	0	-0.041	-0.039	17.622	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	498	TYR	0	-0.046	-0.025	18.041	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	499	SER	0	-0.010	0.008	17.419	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	500	ARG	1	0.874	0.935	13.692	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	501	SER	0	-0.027	-0.021	14.225	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	502	THR	0	-0.016	-0.002	16.549	0.028	0.028	0.000	0.000	0.000	0.000
126	A	503	SER	0	0.019	0.004	16.966	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	504	GLN	0	0.001	-0.005	18.868	0.019	0.019	0.000	0.000	0.000	0.000
128	A	505	ASN	0	-0.024	-0.038	17.874	0.024	0.024	0.000	0.000	0.000	0.000
129	A	506	LEU	0	-0.022	0.009	15.126	0.013	0.013	0.000	0.000	0.000	0.000
130	A	507	ASP	-1	-0.800	-0.897	19.548	0.050	0.050	0.000	0.000	0.000	0.000
131	A	508	SER	0	-0.054	-0.044	20.955	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	509	GLY	0	-0.030	0.020	20.985	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	510	THR	0	0.025	-0.007	21.907	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	511	ASP	-1	-0.815	-0.880	24.505	-0.118	-0.118	0.000	0.000	0.000	0.000
135	A	512	LEU	0	-0.051	-0.031	25.590	0.010	0.010	0.000	0.000	0.000	0.000
136	A	513	SER	0	-0.016	-0.005	25.859	0.000	0.000	0.000	0.000	0.000	0.000
137	A	514	PHE	0	0.028	-0.017	27.750	0.011	0.011	0.000	0.000	0.000	0.000
138	A	515	PRO	0	-0.046	-0.014	31.250	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	516	TRP	0	0.056	0.021	29.947	0.005	0.005	0.000	0.000	0.000	0.000
140	A	517	ILE	0	0.041	0.011	29.915	0.008	0.008	0.000	0.000	0.000	0.000
141	A	518	LEU	0	0.020	0.024	32.847	0.005	0.005	0.000	0.000	0.000	0.000
142	A	519	ASN	0	-0.026	-0.002	35.847	0.003	0.003	0.000	0.000	0.000	0.000
143	A	520	VAL	0	-0.086	-0.033	32.859	0.005	0.005	0.000	0.000	0.000	0.000
144	A	521	LEU	0	-0.042	-0.021	34.141	0.004	0.004	0.000	0.000	0.000	0.000
145	A	522	ASN	0	-0.062	-0.025	37.669	0.001	0.001	0.000	0.000	0.000	0.000
146	A	523	LEU	0	-0.027	-0.004	36.790	0.001	0.001	0.000	0.000	0.000	0.000
147	A	524	LYS	1	0.908	0.940	39.853	0.042	0.042	0.000	0.000	0.000	0.000
148	A	525	ALA	0	0.087	0.028	38.905	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	526	PHE	0	0.054	0.016	39.314	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	527	ASP	-1	-0.826	-0.893	41.337	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	528	PHE	0	0.030	0.005	31.514	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	529	TYR	0	-0.034	-0.053	36.640	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	530	LYS	1	0.824	0.906	37.800	0.052	0.052	0.000	0.000	0.000	0.000
154	A	531	VAL	0	-0.036	-0.005	34.395	0.000	0.000	0.000	0.000	0.000	0.000
155	A	532	ILE	0	0.006	0.013	32.287	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	533	GLU	-1	-0.778	-0.882	33.386	-0.103	-0.103	0.000	0.000	0.000	0.000
157	A	534	SER	0	0.047	0.006	34.311	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	535	PHE	0	0.035	0.029	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	536	ILE	0	-0.055	-0.040	29.189	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	537	LYS	1	0.779	0.891	30.237	0.104	0.104	0.000	0.000	0.000	0.000
161	A	538	ALA	0	-0.006	0.006	32.034	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	539	GLU	-1	-0.813	-0.892	25.492	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	540	GLY	0	0.085	0.034	26.707	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	541	ASN	0	-0.103	-0.046	21.363	0.004	0.004	0.000	0.000	0.000	0.000
165	A	542	LEU	0	0.008	0.009	21.597	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	543	THR	0	0.050	0.026	17.968	0.004	0.004	0.000	0.000	0.000	0.000
167	A	544	ARG	1	0.943	0.949	21.216	0.221	0.221	0.000	0.000	0.000	0.000
168	A	545	GLU	-1	-0.988	-0.996	18.448	-0.329	-0.329	0.000	0.000	0.000	0.000
169	A	546	MET	0	0.026	0.034	21.551	0.032	0.032	0.000	0.000	0.000	0.000
170	A	547	ILE	0	-0.014	-0.012	23.502	0.020	0.020	0.000	0.000	0.000	0.000
171	A	548	LYS	1	0.922	0.961	23.358	0.253	0.253	0.000	0.000	0.000	0.000
172	A	549	HIS	0	-0.030	-0.008	24.982	0.007	0.007	0.000	0.000	0.000	0.000
173	A	550	LEU	0	0.020	0.002	26.993	0.016	0.016	0.000	0.000	0.000	0.000
174	A	551	GLU	-1	-0.758	-0.873	29.574	-0.150	-0.150	0.000	0.000	0.000	0.000
175	A	552	ARG	1	0.856	0.920	29.431	0.122	0.122	0.000	0.000	0.000	0.000
176	A	553	CYS	0	-0.068	-0.045	29.867	0.011	0.011	0.000	0.000	0.000	0.000
177	A	554	GLU	-1	-0.845	-0.905	32.802	-0.093	-0.093	0.000	0.000	0.000	0.000
178	A	555	HIS	0	0.003	0.024	34.677	0.001	0.001	0.000	0.000	0.000	0.000
179	A	556	ARG	1	0.940	0.963	31.484	0.099	0.099	0.000	0.000	0.000	0.000
180	A	557	ILE	0	-0.036	-0.011	35.703	0.006	0.006	0.000	0.000	0.000	0.000
181	A	558	MET	0	-0.026	0.011	38.787	0.006	0.006	0.000	0.000	0.000	0.000
182	A	559	GLU	-1	-0.840	-0.935	39.092	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	560	SER	0	-0.140	-0.067	40.509	0.004	0.004	0.000	0.000	0.000	0.000
184	A	561	LEU	0	-0.093	-0.045	42.429	0.004	0.004	0.000	0.000	0.000	0.000
185	A	562	ALA	0	-0.009	0.002	44.986	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:378:VAL)