FMO DATABASE

FMODB ID: 72KLK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2107022.776622
FMO2-HF: Nuclear repulsion	2030500.555444
FMO2-HF: Total energy	-76522.221177
FMO2-MP2: Total energy	-76738.831403

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.
-1.639	0.161	-0.007	-1.005	-0.789	0.004

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 : 0.033 / 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	0.003	-0.005	3.898	-2.015	-0.215	-0.007	-1.005	-0.789	0.004
4	A	381	THR	0	0.054	0.024	6.195	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	382	ILE	0	-0.064	-0.008	8.823	0.207	0.207	0.000	0.000	0.000	0.000
6	A	383	GLN	0	0.090	0.041	11.751	0.014	0.014	0.000	0.000	0.000	0.000
7	A	384	GLN	0	0.050	0.013	15.035	0.077	0.077	0.000	0.000	0.000	0.000
8	A	385	LEU	0	0.036	0.029	17.293	0.028	0.028	0.000	0.000	0.000	0.000
9	A	386	MET	0	0.033	0.021	15.995	0.040	0.040	0.000	0.000	0.000	0.000
10	A	387	MET	0	0.001	0.010	14.458	0.050	0.050	0.000	0.000	0.000	0.000
11	A	388	ILE	0	0.023	0.012	16.354	0.041	0.041	0.000	0.000	0.000	0.000
12	A	389	LEU	0	-0.005	-0.003	20.067	0.026	0.026	0.000	0.000	0.000	0.000
13	A	390	ASN	0	-0.045	-0.040	16.723	0.050	0.050	0.000	0.000	0.000	0.000
14	A	391	SER	0	-0.048	-0.024	19.026	0.024	0.024	0.000	0.000	0.000	0.000
15	A	392	ALA	0	-0.015	0.010	20.641	0.012	0.012	0.000	0.000	0.000	0.000
16	A	393	SER	0	-0.001	0.000	24.181	0.008	0.008	0.000	0.000	0.000	0.000
17	A	394	ASP	-1	-0.824	-0.898	26.937	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	395	GLN	0	0.008	0.013	28.823	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	396	PRO	0	0.008	0.005	31.365	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	397	SER	0	0.000	-0.030	32.105	0.006	0.006	0.000	0.000	0.000	0.000
21	A	398	GLU	-1	-0.872	-0.948	33.649	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	399	ASN	0	-0.008	0.006	35.329	0.004	0.004	0.000	0.000	0.000	0.000
23	A	400	LEU	0	-0.011	-0.008	34.303	0.001	0.001	0.000	0.000	0.000	0.000
24	A	401	ILE	0	-0.018	-0.023	37.137	0.003	0.003	0.000	0.000	0.000	0.000
25	A	402	SER	0	-0.006	-0.013	39.544	0.003	0.003	0.000	0.000	0.000	0.000
26	A	403	TYR	0	-0.016	-0.021	38.230	0.001	0.001	0.000	0.000	0.000	0.000
27	A	404	PHE	0	-0.037	-0.035	37.643	0.001	0.001	0.000	0.000	0.000	0.000
28	A	405	ASN	0	-0.001	-0.021	43.013	0.002	0.002	0.000	0.000	0.000	0.000
29	A	406	ASN	0	-0.006	0.004	44.859	0.002	0.002	0.000	0.000	0.000	0.000
30	A	407	CYS	0	-0.117	-0.036	45.018	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	408	THR	0	-0.003	-0.012	47.872	0.001	0.001	0.000	0.000	0.000	0.000
32	A	409	VAL	0	-0.001	0.011	49.681	0.002	0.002	0.000	0.000	0.000	0.000
33	A	410	ASN	0	0.042	0.017	44.870	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	411	PRO	0	0.038	0.041	42.746	0.002	0.002	0.000	0.000	0.000	0.000
35	A	412	LYS	1	0.967	0.990	39.691	0.019	0.019	0.000	0.000	0.000	0.000
36	A	413	GLU	-1	-0.934	-0.964	41.301	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	414	SER	0	0.006	-0.007	42.582	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	415	ILE	0	-0.014	-0.006	37.630	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	416	LEU	0	0.006	0.002	36.661	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	417	LYS	1	0.832	0.904	38.290	0.017	0.017	0.000	0.000	0.000	0.000
41	A	418	ARG	1	0.919	0.966	38.557	0.036	0.036	0.000	0.000	0.000	0.000
42	A	419	VAL	0	0.034	0.021	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	420	LYS	1	0.946	0.982	35.208	0.005	0.005	0.000	0.000	0.000	0.000
44	A	421	ASP	-1	-0.847	-0.913	37.050	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	422	ILE	0	0.021	0.001	34.494	0.002	0.002	0.000	0.000	0.000	0.000
46	A	423	GLY	0	0.033	0.017	33.198	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	424	TYR	0	-0.057	-0.030	33.523	0.003	0.003	0.000	0.000	0.000	0.000
48	A	425	ILE	0	0.006	0.006	35.660	0.001	0.001	0.000	0.000	0.000	0.000
49	A	426	PHE	0	0.037	0.006	27.568	0.000	0.000	0.000	0.000	0.000	0.000
50	A	427	LYS	1	0.910	0.949	29.710	0.007	0.007	0.000	0.000	0.000	0.000
51	A	428	GLU	-1	-0.808	-0.880	32.386	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	429	LYS	1	0.805	0.884	34.353	0.022	0.022	0.000	0.000	0.000	0.000
53	A	430	PHE	0	0.018	0.007	24.702	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	431	ALA	0	0.022	0.009	30.410	0.001	0.001	0.000	0.000	0.000	0.000
55	A	432	LYS	1	0.918	0.959	31.914	0.019	0.019	0.000	0.000	0.000	0.000
56	A	433	ALA	0	-0.017	0.001	30.816	0.000	0.000	0.000	0.000	0.000	0.000
57	A	434	VAL	0	-0.004	-0.001	25.760	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	435	GLY	0	-0.012	0.010	28.640	0.005	0.005	0.000	0.000	0.000	0.000
59	A	436	GLN	0	0.002	-0.017	30.045	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	437	GLY	0	-0.015	-0.001	28.221	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	438	CYS	0	0.078	0.052	25.310	0.004	0.004	0.000	0.000	0.000	0.000
62	A	439	VAL	0	0.001	-0.002	26.107	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	440	GLU	-1	-0.863	-0.927	23.621	0.035	0.035	0.000	0.000	0.000	0.000
64	A	441	ILE	0	0.016	0.006	20.287	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	442	GLY	0	0.044	0.027	23.209	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	443	SER	0	-0.068	-0.057	26.260	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	444	GLN	0	0.027	0.017	19.595	0.005	0.005	0.000	0.000	0.000	0.000
68	A	445	ARG	1	0.860	0.911	20.061	0.082	0.082	0.000	0.000	0.000	0.000
69	A	446	TYR	0	-0.017	-0.016	24.090	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	447	LYS	1	0.846	0.925	24.595	0.005	0.005	0.000	0.000	0.000	0.000
71	A	448	LEU	0	-0.023	-0.008	19.329	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	449	GLY	0	0.054	0.027	23.863	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	450	VAL	0	-0.003	-0.007	26.866	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	451	ARG	1	0.793	0.875	22.136	0.045	0.045	0.000	0.000	0.000	0.000
75	A	452	LEU	0	-0.019	0.005	24.969	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	453	TYR	0	-0.020	-0.031	27.300	0.001	0.001	0.000	0.000	0.000	0.000
77	A	454	TYR	0	-0.001	-0.015	30.617	0.003	0.003	0.000	0.000	0.000	0.000
78	A	455	ARG	1	0.833	0.902	24.481	0.145	0.145	0.000	0.000	0.000	0.000
79	A	456	VAL	0	0.049	0.013	29.088	0.000	0.000	0.000	0.000	0.000	0.000
80	A	457	MET	0	-0.019	0.011	31.440	0.005	0.005	0.000	0.000	0.000	0.000
81	A	458	GLU	-1	-0.753	-0.837	32.914	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	459	SER	0	-0.097	-0.042	31.360	0.003	0.003	0.000	0.000	0.000	0.000
83	A	460	MET	0	0.018	0.001	33.467	0.002	0.002	0.000	0.000	0.000	0.000
84	A	461	LEU	0	-0.036	-0.010	36.490	0.003	0.003	0.000	0.000	0.000	0.000
85	A	462	LYS	1	0.880	0.931	33.117	0.077	0.077	0.000	0.000	0.000	0.000
86	A	463	SER	0	-0.005	0.006	36.952	0.000	0.000	0.000	0.000	0.000	0.000
87	A	464	GLU	-1	-0.836	-0.893	38.754	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	465	GLU	-1	-0.847	-0.899	41.461	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	466	GLU	-1	-0.953	-0.975	40.614	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	467	ARG	1	0.769	0.856	42.426	0.064	0.064	0.000	0.000	0.000	0.000
91	A	468	LEU	0	-0.072	-0.044	44.324	0.002	0.002	0.000	0.000	0.000	0.000
92	A	469	SER	0	-0.014	0.006	46.278	0.003	0.003	0.000	0.000	0.000	0.000
93	A	470	ILE	0	-0.055	-0.018	46.612	0.003	0.003	0.000	0.000	0.000	0.000
94	A	471	GLN	0	0.040	-0.002	44.857	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	472	ASN	0	0.033	0.006	45.345	0.000	0.000	0.000	0.000	0.000	0.000
96	A	473	PHE	0	0.049	0.016	42.760	0.000	0.000	0.000	0.000	0.000	0.000
97	A	474	SER	0	-0.005	0.001	45.578	0.000	0.000	0.000	0.000	0.000	0.000
98	A	475	LYS	1	0.952	0.982	47.807	0.039	0.039	0.000	0.000	0.000	0.000
99	A	476	LEU	0	0.023	0.014	41.305	0.001	0.001	0.000	0.000	0.000	0.000
100	A	477	LEU	0	0.025	0.008	40.213	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	478	ASN	0	-0.042	-0.031	43.264	0.003	0.003	0.000	0.000	0.000	0.000
102	A	479	ASP	-1	-0.831	-0.892	44.586	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	480	ASN	0	0.034	0.008	43.192	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	481	ILE	0	-0.032	-0.015	42.023	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	482	PHE	0	0.057	0.033	38.448	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	483	HIS	0	-0.004	0.001	38.302	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	484	MET	0	-0.018	-0.010	37.109	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	485	SER	0	0.007	-0.019	36.719	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	486	LEU	0	0.010	0.011	33.495	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	487	LEU	0	-0.025	-0.008	31.721	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	488	ALA	0	0.013	0.004	31.820	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	489	CYS	0	-0.006	-0.004	30.416	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	490	ALA	0	-0.009	-0.007	28.552	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	491	LEU	0	-0.010	-0.014	27.102	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	492	GLU	-1	-0.785	-0.872	26.803	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	493	VAL	0	0.046	0.014	23.399	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	494	VAL	0	-0.051	-0.009	21.904	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	495	MET	0	-0.060	-0.028	21.992	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	496	ALA	0	0.033	0.022	23.194	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	497	THR	0	-0.032	-0.031	17.781	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	498	TYR	0	-0.030	-0.023	18.187	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	499	SER	0	-0.033	-0.009	17.858	0.033	0.033	0.000	0.000	0.000	0.000
123	A	500	ARG	1	0.795	0.870	13.759	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	501	SER	0	-0.008	-0.002	13.742	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	502	THR	0	-0.010	0.009	16.400	0.031	0.031	0.000	0.000	0.000	0.000
126	A	503	SER	0	0.010	-0.006	17.103	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	504	GLN	0	0.016	-0.009	19.092	0.020	0.020	0.000	0.000	0.000	0.000
128	A	505	ASN	0	-0.035	-0.030	17.611	0.011	0.011	0.000	0.000	0.000	0.000
129	A	506	LEU	0	-0.008	0.022	15.393	0.020	0.020	0.000	0.000	0.000	0.000
130	A	507	ASP	-1	-0.744	-0.855	19.358	0.050	0.050	0.000	0.000	0.000	0.000
131	A	508	SER	0	-0.069	-0.049	20.705	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	509	GLY	0	-0.008	0.016	21.426	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	510	THR	0	-0.017	-0.007	22.378	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	511	ASP	-1	-0.803	-0.872	24.358	-0.125	-0.125	0.000	0.000	0.000	0.000
135	A	512	LEU	0	-0.048	-0.032	25.711	0.012	0.012	0.000	0.000	0.000	0.000
136	A	513	SER	0	-0.029	-0.007	26.144	0.002	0.002	0.000	0.000	0.000	0.000
137	A	514	PHE	0	0.016	0.005	28.030	0.011	0.011	0.000	0.000	0.000	0.000
138	A	515	PRO	0	-0.006	-0.012	31.413	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	516	TRP	0	0.037	0.015	30.381	0.004	0.004	0.000	0.000	0.000	0.000
140	A	517	ILE	0	0.032	0.000	29.956	0.008	0.008	0.000	0.000	0.000	0.000
141	A	518	LEU	0	0.008	0.010	32.876	0.004	0.004	0.000	0.000	0.000	0.000
142	A	519	ASN	0	-0.032	-0.016	36.155	0.002	0.002	0.000	0.000	0.000	0.000
143	A	520	VAL	0	-0.059	-0.024	33.113	0.005	0.005	0.000	0.000	0.000	0.000
144	A	521	LEU	0	-0.025	-0.011	34.217	0.004	0.004	0.000	0.000	0.000	0.000
145	A	522	ASN	0	-0.067	-0.025	38.083	0.001	0.001	0.000	0.000	0.000	0.000
146	A	523	LEU	0	-0.021	0.013	37.076	0.001	0.001	0.000	0.000	0.000	0.000
147	A	524	LYS	1	0.913	0.939	40.276	0.042	0.042	0.000	0.000	0.000	0.000
148	A	525	ALA	0	0.073	0.023	39.270	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	526	PHE	0	0.053	0.018	39.547	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	527	ASP	-1	-0.829	-0.900	41.463	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	528	PHE	0	0.047	0.016	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	529	TYR	0	-0.042	-0.053	36.809	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	530	LYS	1	0.823	0.896	38.099	0.051	0.051	0.000	0.000	0.000	0.000
154	A	531	VAL	0	-0.021	0.007	34.761	0.001	0.001	0.000	0.000	0.000	0.000
155	A	532	ILE	0	0.004	0.016	32.373	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	533	GLU	-1	-0.772	-0.854	33.580	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	534	SER	0	0.014	-0.013	35.132	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	535	PHE	0	-0.003	-0.009	27.868	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	536	ILE	0	-0.041	-0.034	29.568	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	537	LYS	1	0.777	0.875	30.322	0.100	0.100	0.000	0.000	0.000	0.000
161	A	538	ALA	0	0.018	0.033	32.043	0.002	0.002	0.000	0.000	0.000	0.000
162	A	539	GLU	-1	-0.809	-0.884	25.421	-0.156	-0.156	0.000	0.000	0.000	0.000
163	A	540	GLY	0	0.075	0.029	26.836	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	541	ASN	0	-0.050	-0.026	21.371	0.006	0.006	0.000	0.000	0.000	0.000
165	A	542	LEU	0	-0.011	-0.001	21.586	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	543	THR	0	0.034	0.013	18.070	0.007	0.007	0.000	0.000	0.000	0.000
167	A	544	ARG	1	0.892	0.911	21.475	0.207	0.207	0.000	0.000	0.000	0.000
168	A	545	GLU	-1	-0.981	-0.978	18.348	-0.349	-0.349	0.000	0.000	0.000	0.000
169	A	546	MET	0	0.041	0.037	21.953	0.033	0.033	0.000	0.000	0.000	0.000
170	A	547	ILE	0	-0.018	-0.005	23.687	0.019	0.019	0.000	0.000	0.000	0.000
171	A	548	LYS	1	0.932	0.961	23.208	0.260	0.260	0.000	0.000	0.000	0.000
172	A	549	HIS	0	-0.033	-0.017	25.052	0.006	0.006	0.000	0.000	0.000	0.000
173	A	550	LEU	0	0.026	0.016	27.066	0.016	0.016	0.000	0.000	0.000	0.000
174	A	551	GLU	-1	-0.764	-0.868	29.502	-0.153	-0.153	0.000	0.000	0.000	0.000
175	A	552	ARG	1	0.814	0.901	30.011	0.118	0.118	0.000	0.000	0.000	0.000
176	A	553	CYS	0	-0.038	-0.023	29.947	0.011	0.011	0.000	0.000	0.000	0.000
177	A	554	GLU	-1	-0.850	-0.912	32.937	-0.092	-0.092	0.000	0.000	0.000	0.000
178	A	555	HIS	0	-0.016	-0.003	34.965	0.002	0.002	0.000	0.000	0.000	0.000
179	A	556	ARG	1	0.913	0.943	31.178	0.105	0.105	0.000	0.000	0.000	0.000
180	A	557	ILE	0	-0.045	-0.006	36.335	0.006	0.006	0.000	0.000	0.000	0.000
181	A	558	MET	0	-0.014	0.012	39.004	0.006	0.006	0.000	0.000	0.000	0.000
182	A	559	GLU	-1	-0.812	-0.924	37.810	-0.084	-0.084	0.000	0.000	0.000	0.000
183	A	560	SER	0	-0.115	-0.061	40.789	0.004	0.004	0.000	0.000	0.000	0.000
184	A	561	LEU	0	-0.075	-0.031	42.605	0.004	0.004	0.000	0.000	0.000	0.000
185	A	562	ALA	0	-0.018	0.000	44.974	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)