FMO DATABASE

FMODB ID: 94RJ2

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	OptH
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	-2108913.083705
FMO2-HF: Nuclear repulsion	2032393.855657
FMO2-HF: Total energy	-76519.228048
FMO2-MP2: Total energy	-76736.201138

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.
-0.948	0.284	0.063	-0.335	-0.959	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 : 0.053 / 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	380	ASN	0	0.004	-0.010	3.268	-1.143	0.089	0.063	-0.335	-0.959	0.005
4	A	381	THR	0	0.065	0.034	6.043	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	382	ILE	0	-0.067	0.015	8.358	0.191	0.191	0.000	0.000	0.000	0.000
6	A	383	GLN	0	0.074	0.015	11.500	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	384	GLN	0	0.051	-0.003	14.424	0.102	0.102	0.000	0.000	0.000	0.000
8	A	385	LEU	0	0.046	0.048	16.773	0.027	0.027	0.000	0.000	0.000	0.000
9	A	386	MET	0	0.038	0.023	16.021	0.043	0.043	0.000	0.000	0.000	0.000
10	A	387	MET	0	-0.027	-0.007	14.042	0.053	0.053	0.000	0.000	0.000	0.000
11	A	388	ILE	0	0.007	-0.009	16.072	0.038	0.038	0.000	0.000	0.000	0.000
12	A	389	LEU	0	-0.006	-0.014	19.678	0.025	0.025	0.000	0.000	0.000	0.000
13	A	390	ASN	0	-0.043	-0.021	14.888	0.045	0.045	0.000	0.000	0.000	0.000
14	A	391	SER	0	-0.060	-0.026	18.347	0.020	0.020	0.000	0.000	0.000	0.000
15	A	392	ALA	0	-0.021	0.010	20.188	0.003	0.003	0.000	0.000	0.000	0.000
16	A	393	SER	0	0.005	-0.008	23.620	0.016	0.016	0.000	0.000	0.000	0.000
17	A	394	ASP	-1	-0.844	-0.932	26.762	0.009	0.009	0.000	0.000	0.000	0.000
18	A	395	GLN	0	-0.036	-0.010	28.748	0.001	0.001	0.000	0.000	0.000	0.000
19	A	396	PRO	0	0.000	0.002	31.152	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	397	SER	0	0.009	-0.009	31.687	0.005	0.005	0.000	0.000	0.000	0.000
21	A	398	GLU	-1	-0.870	-0.935	33.221	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	399	ASN	0	0.003	0.027	34.587	0.004	0.004	0.000	0.000	0.000	0.000
23	A	400	LEU	0	-0.018	0.003	33.839	0.000	0.000	0.000	0.000	0.000	0.000
24	A	401	ILE	0	-0.032	-0.030	36.742	0.002	0.002	0.000	0.000	0.000	0.000
25	A	402	SER	0	-0.038	-0.059	39.148	0.002	0.002	0.000	0.000	0.000	0.000
26	A	403	TYR	0	-0.032	-0.045	37.888	0.000	0.000	0.000	0.000	0.000	0.000
27	A	404	PHE	0	-0.068	-0.042	37.499	0.001	0.001	0.000	0.000	0.000	0.000
28	A	405	ASN	0	-0.010	-0.040	42.686	0.003	0.003	0.000	0.000	0.000	0.000
29	A	406	ASN	0	0.041	0.037	44.724	0.003	0.003	0.000	0.000	0.000	0.000
30	A	407	CYS	0	-0.138	-0.031	44.666	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	408	THR	0	-0.008	-0.009	47.652	0.001	0.001	0.000	0.000	0.000	0.000
32	A	409	VAL	0	-0.013	0.003	49.130	0.002	0.002	0.000	0.000	0.000	0.000
33	A	410	ASN	0	0.022	0.001	44.888	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	411	PRO	0	0.095	0.057	42.687	0.002	0.002	0.000	0.000	0.000	0.000
35	A	412	LYS	1	0.968	0.998	39.341	0.007	0.007	0.000	0.000	0.000	0.000
36	A	413	GLU	-1	-0.916	-0.953	41.224	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	414	SER	0	-0.002	-0.015	42.481	0.001	0.001	0.000	0.000	0.000	0.000
38	A	415	ILE	0	-0.021	-0.013	37.768	0.000	0.000	0.000	0.000	0.000	0.000
39	A	416	LEU	0	-0.027	-0.028	36.477	0.001	0.001	0.000	0.000	0.000	0.000
40	A	417	LYS	1	0.870	0.937	38.274	0.002	0.002	0.000	0.000	0.000	0.000
41	A	418	ARG	1	0.967	1.002	38.524	0.020	0.020	0.000	0.000	0.000	0.000
42	A	419	VAL	0	0.048	0.040	33.339	0.001	0.001	0.000	0.000	0.000	0.000
43	A	420	LYS	1	0.944	0.993	35.017	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	421	ASP	-1	-0.855	-0.926	36.738	0.007	0.007	0.000	0.000	0.000	0.000
45	A	422	ILE	0	0.013	-0.006	34.327	0.002	0.002	0.000	0.000	0.000	0.000
46	A	423	GLY	0	0.029	-0.016	32.946	0.001	0.001	0.000	0.000	0.000	0.000
47	A	424	TYR	0	-0.038	-0.026	33.313	0.005	0.005	0.000	0.000	0.000	0.000
48	A	425	ILE	0	0.052	0.047	35.836	0.003	0.003	0.000	0.000	0.000	0.000
49	A	426	PHE	0	0.003	-0.014	27.446	0.002	0.002	0.000	0.000	0.000	0.000
50	A	427	LYS	1	0.923	0.959	30.100	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	428	GLU	-1	-0.928	-0.942	32.189	0.025	0.025	0.000	0.000	0.000	0.000
52	A	429	LYS	1	0.908	0.939	34.064	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	430	PHE	0	0.032	0.006	24.624	0.001	0.001	0.000	0.000	0.000	0.000
54	A	431	ALA	0	0.026	0.021	30.281	0.003	0.003	0.000	0.000	0.000	0.000
55	A	432	LYS	1	0.931	0.976	31.803	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	433	ALA	0	-0.064	-0.023	30.968	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	434	VAL	0	-0.020	-0.014	26.117	0.000	0.000	0.000	0.000	0.000	0.000
58	A	435	GLY	0	-0.042	-0.006	28.892	0.007	0.007	0.000	0.000	0.000	0.000
59	A	436	GLN	0	0.001	-0.029	30.259	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	437	GLY	0	-0.030	-0.020	28.397	0.004	0.004	0.000	0.000	0.000	0.000
61	A	438	CYS	0	0.133	0.115	25.051	0.010	0.010	0.000	0.000	0.000	0.000
62	A	439	VAL	0	-0.019	-0.031	25.612	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	440	GLU	-1	-0.873	-0.930	23.240	0.113	0.113	0.000	0.000	0.000	0.000
64	A	441	ILE	0	0.022	0.017	20.781	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	442	GLY	0	0.002	0.003	23.173	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	443	SER	0	-0.058	-0.054	26.059	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	444	GLN	0	0.022	0.014	20.274	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	445	ARG	1	0.908	0.955	19.860	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	446	TYR	0	-0.026	-0.017	24.011	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	447	LYS	1	0.882	0.953	24.647	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	448	LEU	0	-0.006	0.000	19.416	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	449	GLY	0	0.027	0.002	23.854	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	450	VAL	0	0.006	-0.006	26.746	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	451	ARG	1	0.838	0.921	21.693	0.001	0.001	0.000	0.000	0.000	0.000
75	A	452	LEU	0	-0.001	0.015	24.548	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	453	TYR	0	-0.018	-0.033	26.892	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	454	TYR	0	0.001	-0.011	30.158	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	455	ARG	1	0.850	0.920	24.537	0.121	0.121	0.000	0.000	0.000	0.000
79	A	456	VAL	0	0.022	-0.014	28.729	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	457	MET	0	-0.018	0.016	31.146	0.002	0.002	0.000	0.000	0.000	0.000
81	A	458	GLU	-1	-0.795	-0.893	32.402	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	459	SER	0	-0.119	-0.058	31.085	0.002	0.002	0.000	0.000	0.000	0.000
83	A	460	MET	0	0.022	0.018	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	461	LEU	0	-0.006	0.000	36.275	0.002	0.002	0.000	0.000	0.000	0.000
85	A	462	LYS	1	0.957	0.991	31.684	0.074	0.074	0.000	0.000	0.000	0.000
86	A	463	SER	0	-0.043	-0.011	35.895	0.000	0.000	0.000	0.000	0.000	0.000
87	A	464	GLU	-1	-0.810	-0.897	37.873	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	465	GLU	-1	-0.901	-0.930	40.896	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	466	GLU	-1	-0.928	-0.953	39.596	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	467	ARG	1	0.765	0.869	41.840	0.054	0.054	0.000	0.000	0.000	0.000
91	A	468	LEU	0	-0.098	-0.053	43.412	0.002	0.002	0.000	0.000	0.000	0.000
92	A	469	SER	0	0.014	0.013	45.411	0.003	0.003	0.000	0.000	0.000	0.000
93	A	470	ILE	0	-0.060	-0.021	46.010	0.003	0.003	0.000	0.000	0.000	0.000
94	A	471	GLN	0	0.073	0.021	44.780	0.000	0.000	0.000	0.000	0.000	0.000
95	A	472	ASN	0	-0.011	0.008	45.288	0.001	0.001	0.000	0.000	0.000	0.000
96	A	473	PHE	0	0.064	0.017	43.238	0.000	0.000	0.000	0.000	0.000	0.000
97	A	474	SER	0	0.059	0.019	45.133	0.001	0.001	0.000	0.000	0.000	0.000
98	A	475	LYS	1	0.957	0.984	47.194	0.029	0.029	0.000	0.000	0.000	0.000
99	A	476	LEU	0	0.043	0.022	40.980	0.001	0.001	0.000	0.000	0.000	0.000
100	A	477	LEU	0	0.042	0.009	40.071	0.000	0.000	0.000	0.000	0.000	0.000
101	A	478	ASN	0	-0.082	-0.039	43.150	0.004	0.004	0.000	0.000	0.000	0.000
102	A	479	ASP	-1	-0.893	-0.935	44.074	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	480	ASN	0	-0.004	-0.031	42.938	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	481	ILE	0	0.058	0.034	41.627	0.000	0.000	0.000	0.000	0.000	0.000
105	A	482	PHE	0	0.072	0.057	37.769	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	483	HIS	0	0.026	0.004	38.030	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	484	MET	0	-0.036	-0.006	36.884	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	485	SER	0	-0.026	-0.033	36.555	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	486	LEU	0	0.014	0.010	33.359	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	487	LEU	0	-0.042	-0.019	31.535	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	488	ALA	0	0.001	0.002	31.593	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	489	CYS	0	0.033	0.015	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	490	ALA	0	0.012	0.013	28.277	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	491	LEU	0	0.002	-0.001	26.862	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	492	GLU	-1	-0.811	-0.877	26.800	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	493	VAL	0	0.046	-0.001	23.330	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	494	VAL	0	-0.038	-0.011	21.912	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	495	MET	0	-0.070	-0.050	22.005	0.003	0.003	0.000	0.000	0.000	0.000
119	A	496	ALA	0	0.011	0.010	23.349	0.004	0.004	0.000	0.000	0.000	0.000
120	A	497	THR	0	-0.020	-0.003	17.631	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	498	TYR	0	-0.012	0.017	18.118	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	499	SER	0	-0.001	-0.009	17.546	0.008	0.008	0.000	0.000	0.000	0.000
123	A	500	ARG	1	0.890	0.954	12.918	-0.317	-0.317	0.000	0.000	0.000	0.000
124	A	501	SER	0	-0.034	-0.033	14.401	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	502	THR	0	0.001	0.008	16.695	0.034	0.034	0.000	0.000	0.000	0.000
126	A	503	SER	0	0.002	-0.004	16.986	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	504	GLN	0	-0.002	-0.021	19.038	0.016	0.016	0.000	0.000	0.000	0.000
128	A	505	ASN	0	-0.041	-0.044	17.417	0.038	0.038	0.000	0.000	0.000	0.000
129	A	506	LEU	0	-0.010	0.013	15.270	0.012	0.012	0.000	0.000	0.000	0.000
130	A	507	ASP	-1	-0.814	-0.897	19.792	0.137	0.137	0.000	0.000	0.000	0.000
131	A	508	SER	0	-0.044	-0.045	21.184	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	509	GLY	0	-0.057	0.008	21.174	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	510	THR	0	0.042	-0.008	22.100	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	511	ASP	-1	-0.856	-0.897	24.662	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	512	LEU	0	-0.033	-0.029	25.718	0.005	0.005	0.000	0.000	0.000	0.000
136	A	513	SER	0	-0.033	-0.022	25.904	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	514	PHE	0	0.011	-0.020	27.833	0.008	0.008	0.000	0.000	0.000	0.000
138	A	515	PRO	0	-0.067	-0.027	31.312	0.000	0.000	0.000	0.000	0.000	0.000
139	A	516	TRP	0	0.054	0.038	29.495	0.004	0.004	0.000	0.000	0.000	0.000
140	A	517	ILE	0	0.043	0.013	30.646	0.006	0.006	0.000	0.000	0.000	0.000
141	A	518	LEU	0	0.008	0.017	32.952	0.003	0.003	0.000	0.000	0.000	0.000
142	A	519	ASN	0	-0.009	0.000	35.976	0.001	0.001	0.000	0.000	0.000	0.000
143	A	520	VAL	0	-0.085	-0.031	33.170	0.004	0.004	0.000	0.000	0.000	0.000
144	A	521	LEU	0	-0.031	-0.021	33.875	0.003	0.003	0.000	0.000	0.000	0.000
145	A	522	ASN	0	-0.061	-0.019	37.791	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	523	LEU	0	-0.009	-0.004	37.268	0.000	0.000	0.000	0.000	0.000	0.000
147	A	524	LYS	1	0.918	0.962	39.927	0.025	0.025	0.000	0.000	0.000	0.000
148	A	525	ALA	0	0.094	0.032	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	526	PHE	0	0.051	0.012	39.335	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	527	ASP	-1	-0.865	-0.930	41.358	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	528	PHE	0	0.029	0.000	31.656	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	529	TYR	0	0.024	-0.003	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	530	LYS	1	0.860	0.931	37.779	0.035	0.035	0.000	0.000	0.000	0.000
154	A	531	VAL	0	-0.050	-0.008	34.406	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	532	ILE	0	0.025	0.015	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	533	GLU	-1	-0.863	-0.933	33.342	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	534	SER	0	0.056	0.007	34.239	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	535	PHE	0	0.030	0.026	27.642	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	536	ILE	0	-0.054	-0.043	28.994	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	537	LYS	1	0.820	0.928	30.154	0.094	0.094	0.000	0.000	0.000	0.000
161	A	538	ALA	0	-0.003	0.006	31.702	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	539	GLU	-1	-0.802	-0.882	25.199	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	540	GLY	0	0.077	0.033	26.288	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	541	ASN	0	-0.100	-0.052	20.682	0.005	0.005	0.000	0.000	0.000	0.000
165	A	542	LEU	0	0.010	0.006	21.525	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	543	THR	0	0.026	0.019	17.932	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	544	ARG	1	1.017	0.997	21.119	0.212	0.212	0.000	0.000	0.000	0.000
168	A	545	GLU	-1	-0.965	-0.987	18.569	-0.241	-0.241	0.000	0.000	0.000	0.000
169	A	546	MET	0	0.012	0.028	21.711	0.028	0.028	0.000	0.000	0.000	0.000
170	A	547	ILE	0	0.005	-0.006	23.454	0.017	0.017	0.000	0.000	0.000	0.000
171	A	548	LYS	1	0.897	0.941	23.841	0.206	0.206	0.000	0.000	0.000	0.000
172	A	549	HIS	0	-0.015	-0.005	24.948	0.005	0.005	0.000	0.000	0.000	0.000
173	A	550	LEU	0	0.016	-0.008	26.958	0.014	0.014	0.000	0.000	0.000	0.000
174	A	551	GLU	-1	-0.865	-0.922	29.545	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	552	ARG	1	0.861	0.928	29.345	0.092	0.092	0.000	0.000	0.000	0.000
176	A	553	CYS	0	-0.067	-0.040	29.922	0.010	0.010	0.000	0.000	0.000	0.000
177	A	554	GLU	-1	-0.872	-0.941	32.793	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	555	HIS	0	-0.018	0.009	34.689	0.004	0.004	0.000	0.000	0.000	0.000
179	A	556	ARG	1	0.953	0.967	32.003	0.065	0.065	0.000	0.000	0.000	0.000
180	A	557	ILE	0	-0.012	-0.008	35.657	0.005	0.005	0.000	0.000	0.000	0.000
181	A	558	MET	0	-0.046	-0.001	38.786	0.005	0.005	0.000	0.000	0.000	0.000
182	A	559	GLU	-1	-0.849	-0.957	39.185	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	560	SER	0	-0.146	-0.051	40.430	0.004	0.004	0.000	0.000	0.000	0.000
184	A	561	LEU	0	-0.107	-0.044	42.435	0.003	0.003	0.000	0.000	0.000	0.000
185	A	562	ALA	0	-0.001	0.006	44.965	0.001	0.001	0.000	0.000	0.000	0.000

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